Force field modifications for small molecules (hopefully general) MASS BR 79.90 bromine C2 12.01 acetylene C CJ 12.01 Cyclopropyl carbon sp3 CL 35.45 Chlorine covalently bonded CP 12.01 sp2 aromatic C for biphenyl-type (ie non-aromatic) linkage FE 55.00 iron HX 1.008 28 sept 2004 (HX is like HO but avoid electrostatic singularities in ketal and aminal because it has a small Lennard Jones volume) I 126.9 iodine MG 24.30 magnesium ND 14.01 nitrogen connected to at least one aromatic system NJ 14.01 nitrogen in a three-membered ring NL 14.01 nitrile nitrogen OP 16.00 Oxygen in hydronium ion H3O+; bond to HX SD 32.06 Double bonded non-hypervalent sulfur SO 32.06 hypervalent sulfur ZN 65.39 zinc BOND BR-CA 220.000 1.900 calc RHF/6-311G(d) BR-CC 220.000 1.900 analogy CA-BR BR-CT 225.000 1.900 from CA-BR BR-CW 220.000 1.900 analogy CA-BR C*-C* 350.000 1.415 B3PW91/6-31G(d) bond length estimated force constant C*-CP 546.000 1.400 ff94 CW-C*; estimated intermediate dist for dbl/sngl C*-CR 350.000 1.400 guess Aug 18 2000 C*-H4 300.000 1.078 B3PW91/6-31G(d) bond length estimated force constant C*-N* 477.000 1.343 RHF/6-31G(d) Mar 7 2007 C*-NB 350.000 1.311 B3PW91/6-31G(d) bond length estimated force constant C*-S 300.000 1.745 RHF/6-31G(d) Mar 7 2007 C*-SO 227.000 1.750 smol SO-CA C -C 469.000 1.400 RHF/6-41G(d,p) Dec 12 1997 C -CC 469.000 1.400 from C-C Aug 15 2001 C -CJ 317.000 1.522 from CT-C params C -CP 469.000 1.409 from CA-C C -CR 350.000 1.400 C -CW 317.000 1.485 his-CO- ff94 CA-CT C -H4 367.000 1.080 from C*-HC C -H5 367.000 1.080 ff94 CM-H5 C -N2 481.0 1.340 like CA-N2 of parm94 ARG, 30 Sept 2004, JCC,7,(1986),230; ARG,CYT,GUA C -N3 450.000 1.400 guess C -NB 410.000 1.350 guess C -OS 320.000 1.340 force ff94 CT-OS ; R0 xray C -S 300.000 1.790 R0 from calc BP86/tzp(DeFT) C2-C 350.000 1.440 From C2-CA; 12 June 2005 C2-C2 350.000 1.188 RHF/6-31G(d,p) opt estimated force constant C2-CA 350.000 1.440 RHF/6-31G(d,p) opt estimated force constant C2-CC 350.000 1.440 from C2-CC C2-CJ 350.000 1.500 guess from the other C2-CX 31 March 2004 C2-CR 350.000 1.440 from C2-CA C2-CM 317.000 1.485 from C-CW his-CO- ff94 CA-CT C2-CT 350.000 1.468 RHF/6-31G(d,p) opt estimated force constant C2-CW 350.000 1.440 From C2-CA C2-HC 300.000 1.060 from H3C-C-C-H calc B3PW91/6-311G(d,p) june2002 C2-NL 350.000 1.188 from C2-C2 CA-CC 317.000 1.485 his-pyridine ff94 CA-CT CA-CJ 300.000 1.5095 RHF/6-31G* Jan 28 2004 CA-CL 367.000 1.746 ff94 CT-F ; R0 from a Merck X-ray CA-CM 317.000 1.485 CHANGED FROM ff94 ; for the phe-db single bond CA-CP 469.000 1.400 ff94 CA-CA ; for within the ring CA-CR 317.000 1.485 his-pyridine ff94 CA-CT CA-CW 317.000 1.485 his-pyridine ff94 CA-CT CA-F 367.000 1.356 ff94 CT-F ; R0 from ab initio CA-H5 367.000 1.080 ff94 CA-HA ; 2 May 2006 CA-I 225.000 2.060 from lit values 2.132 CH3-I and 1.989 HCC-I CA-N* 477.000 1.343 ff94 CR-NA CA-N 337.000 1.426 ff94 CT-N ; R0 from MMFF min CA-N3 387.000 1.445 from CT-N3 CA-NB 477.000 1.343 calc at RHF/6-31* level CA-ND 450.000 1.380 calc at B3PW91/6-31+G** level Jan 30 2002 CA-NL 250.000 1.400 guess CA-OH 450.000 1.364 ff94 C-OH CA-O2 450.000 1.364 From CA-OH - guess anionic O Mar 5 2009 CA-OS 300.000 1.400 ** Gro, JACS,V112,4165('90); R0 from a Merck X-ray CA-P 160.000 1.900 guess based on apocryphal CM-P bond CA-S 300.000 1.737 calc RHF/6-31G(d) (estimated force constant) CA-SD 300.000 1.7 calc B3LYP/cc-pVTZ (estimated force constant) CA-SH 300.000 1.737 estimated similar to CA-S CA-SO 227.000 1.750 force by analogy with CT-S, R0 from xray CB-CC 388.000 1.459 ff94 C*-CB pyrrolering c-c single bond (like in TRP) CB-CR 388.000 1.459 ff94 C*-CB pyrrolering c-c single bond (taken from CB-CC) 14 March 2005 CB-CW 388.000 1.459 ff94 C*-CB pyrrolering c-c single bond (taken from CB-CC) Jan 9 2008 CB-CP 469.000 1.400 ff94 CA-CA ; for within the ring CB-N 337.000 1.426 guess aug 29 2003 CB-NA 428.000 1.380 indole, ff94 CN-NA TRP CB-N2 428.000 1.380 indole, ff94 CN-NA TRP; 27 April 2006 CB-OS 300.000 1.400 analogy CA-OS; Gro, JACS,V112,4165('90) CB-S 300.000 1.750 thiophene: force guess, R0 from Halgren RHF/6-31G* CC-CC 388.000 1.459 ff94 C*-CB pyrrolering c-c single bond (like in TRP) CC-CJ 300.0 1.483 RHF/6-31G(d,p) opt Sept 2 2008 CC-CL 250.000 1.746 CC-CP 388.000 1.459 ff94 C*-CB pyrrole ring c-c single bond (like in TRP) see CC-CC; 4 July 2005 CW-CL 250.000 1.746 Based on CC-CL, CL-CT and CA-CL values. April 1 2003 CC-CM 350.000 1.400 CC-CR 388.000 1.459 ff94 C*-CB pyrrolering c-c single bond (like in TRP) CC-F 250.000 1.356 CC-H4 367.000 1.080 his ff94 CW-H4 CC-HA 367.000 1.080 ff94 CA-HA CC-N 427.000 1.381 ff94 CA-NA CC-N* 427.000 1.381 ff94 CA-NA CC-N2 350.000 1.340 guess CC-N3 387.000 1.445 from CT-N3 CC-NC 461.000 1.354 ff94 CB-NC CC-O2 400.000 1.236 calc RHF/6-31G(d) CC-OS 300.000 1.400 analogy CA-OS; Gro, JACS,V112,4165('90) CC-P 160.000 1.900 guess based on apocryphal CM-P bond CC-S 300.000 1.737 from CA-S CC-SO 227.000 1.750 From Ca-SO CJ-CJ 257.240 1.515 calc RHF/6-31G(d) CJ-CM 317.0 1.510 ff94 for THY CJ-CR 350.000 1.485 RHF/6-31G(d,p) bond length estimated force constant CJ-CT 283.720 1.514 calc RHF/6-31G(d) CJ-F 367.000 1.332 from CT-F oct 14 2005 CJ-H1 330.680 1.089 from CJ-HC CJ-HC 330.680 1.089 calc RHF/6-31G(d) CJ-HP 330.680 1.089 from CJ-HC CJ-N 337.000 1.449 from CT-N params CJ-N* 220.000 1.438 calc B3LYP/6-31G(d,p) Apr 24 2008 CJ-N2 337.000 1.449 from CT-N params CJ-N3 367.000 1.471 from CT-N3 CJ-OH 220.000 1.406 calc RHF/6-311G(d) Dec 1 2004 CJ-OS 220.000 1.406 analogy to CJ-OH; 26 April 2006 CJ-S 227.000 1.810 analogy to CT-S; 25 august 2009 CL-CM 367.000 1.746 Initial guess july 9 2003 CR-CL 250.000 1.746 Based on CC-CL, CL-CT and CA-CL values. Jan 9 2008 CL-CT 367.000 1.746 CM-CR 350.000 1.400 guess Aug 18 2000 CM-CW 317.000 1.485 from C-CW his-CO- ff94 CA-CT CM-F 367.000 1.356 Initial guess July 9 2003 CM-N 337.000 1.426 from CA-N ** ff94 CT-N ; R0 from MMFF min CM-N2 427.000 1.381 ff94 his's etc. CM-NB 340.000 1.414 bond calc at RHF/6-31Gd level estimated force constant CM-O2 350.000 1.400 guess CM-OH 350.000 1.326 from CR-OH CM-OS 300.000 1.400 from CA-OS ** Gro, JACS,V112,4165('90); R0 from a Merck X-ray CM-P 160.000 1.900 CM-S 300.000 1.737 from CA-S CM-SD 300.000 1.688 b3lyp/6-31G(d) opt July_17_2007 CP-CP 317.000 1.485 ff94 CA-CT ; for the phe-phe single bond CP-CW 469.000 1.400 ff94 CA-CA ; for within the ring; 19 May 2005 CP-N 427.000 1.381 ff94 CA-NA; nov 2 2005 CP-NA 427.000 1.381 ff94 CA-NA; 13 april 2005 CP-NC 483.000 1.339 ff94 CA-NC CP-OS 300.000 1.400 from CA-OS; 13 April 2005 CP-S 300.000 1.737 from CA-S; 13 April 2005 CR-CR 350.000 1.400 CR-CT 317.000 1.504 his ff94 CC-CT CR-CW 388.000 1.459 ff94 C*-CB 5cyc-5cyc biphenyl-like link CR-F 367.000 1.356 from CA-F (distance) and CT-F (force constant) 28 April 2005 CR-H4 370.000 1.075 bond calc at RHF/6-31Gd level estimated force constant CR-N* 477.000 1.343 ff94 CR-NA CR-N 477.000 1.343 ff94 CR-NA CR-N2 350.000 1.340 CR-N3 450.000 1.400 from guess of C-N3 CR-NC 488.000 1.335 ff94 CR-NB CR-O2 400.000 1.236 from CC-O2 Sept 14 2001 CR-OH 350.000 1.326 from RHF/6-31G(d) opt estimated force constant CR-OS 300.000 1.400 analogy CA-OS; Gro, JACS,V112,4165('90) CR-S 300.000 1.744 calc RHF/6-31G(d) (estimated force constant) CR-SO 250.000 1.840 B3LYP/6-31G(d) opt structure May 17 2001 CR-SR 227.000 1.810 ff94 CT-S CT-CW 317.000 1.504 his ff94 CC-CT CT-F 367.000 1.332 JCC,13,(1992),963;CHF3 CT-I 225.000 2.132 from lit values 2.132 CH3-I CT-N3 387.650 1.445 calc @B3PW91/6-31G(d) multi system average CT-NB 340.000 1.460 guess CT-NC 300.000 1.450 From CT-ND CT-ND 300.000 1.450 calc at B3WP91/6-31+G** Jan 30 2002 CT-NJ 250.000 1.400 guess CT-NL 250.000 1.450 guess CT-OS 320.000 1.370 ** Gro, JACS,V112,4165('90); R0 from a Merck X-ray CT-P 164.000 1.908 calc at RHF/6-31* level CT-SO 227.000 1.750 force by analogy with CT-S, R0 from xray CW-CW 546.000 1.400 ff94 CW-C*; estimated intermediate dist for dbl/sngl CW-F 250.000 1.356 by analogy to CC-F; 25 Nov 2004 CW-H4 367.000 1.080 thiophene: analogy to CW-H4 CW-HA 200.000 1.080 CW-N* 427.000 1.381 ff94 CW-NA; JCC,7,(1986),230; HIS,TRP CW-N 350.000 1.350 CW-N2 350.000 1.340 guess CW-N3 387.000 1.445 from CT-N3 CW-NB 427.000 1.381 ff94 CW-NA CW-NC 337.000 1.426 from CA-N ** ff94 CT-N CW-O2 300.000 1.236 from CR-O2 Sept 14 2001 CW-OS 300.000 1.400 analogy CA-OS; Gro, JACS,V112,4165('90) CW-S 300.000 1.750 thiophene: force guess, R0 from Halgren RHF/6-31G* CW-SO 227.000 1.750 From Ca-SO F -P 300.000 1.639 calc: B3LYP/6-311G(d,p) Jan 13 2006 H -NB 434.000 1.010 from all N-H bonds H -NC 434.000 1.010 analogy H-N for AA (for protonated pyridine) HX-OH 553.000 0.960 Same as HO-OH (parm94_simmerling). 28 Sept 2004 (HX is like HO but avoid electrostatic singularities in ketal and aminal because it has a small Lennard Jones volume) HX-OS 553.000 0.960 Same as HX-OS (parm94_simmerling). 28 Sept 2004 (HX is like HO but avoid electrostatic singularities in ketal and aminal because it has a small Lennard Jones volume) HX-OP 553.000 0.970 lightly longer than HX-OS (parm94_simmerling) due to + charge. Mar2008 N*-NB 300.000 1.330 calc RHF/6-31G(d) 18may99 (estimated force constant) N*-NC 340.000 1.329 estimated bond length estimated force const N -N 350.000 1.380 from RHF/6-31G(d) opt estimated force constant N -N3 380.000 1.408 from N3-N3 N -NA 300.000 1.330 From NA-NB Apr 9 2009 N -NB 340.000 1.329 estimated bond length estimated force const N -NC 340.000 1.329 from N*-NB value N -O2 600.000 1.300 from C-O2 N -OS 350.000 1.400 N -SO 300.000 1.590 bond calc at RHF/6-31Gd level estimated force constant N2-NB 300.000 1.270 from NB-NB; 11 Aug 2005 N2-O2 350.000 1.194 from fit to rhf/6-31G* from T.Halgren 1/26/99 N2-SO 250.000 1.840 from SO-CR N3-N3 384.410 1.408 calc RHF/6-31G(d) N3-NB 300.000 1.340 estimated from NB-NB and N3-N3 Sept 14 2001 N3-SO 265.000 1.710 RHF/6-41G(d,p) Dec 12 1997 NA-NB 300.000 1.330 calc RHF/6-31G(d) (estimated force constant) NB-NB 300.000 1.270 calc RHF/6-31G(d) ,mod 18may99 (estimated force constant) NB-O2 350.000 1.214 B3PW91/6-31G(d) bond length estimated force constant NB-OS 305.000 1.380 calc RHF/6-31G(d) NB-S 300.000 1.686 calc RHF/6-31G(d) (estimated force constant) NB-SO 265.000 1.710 from N3-SO Sept 14 2001 NC-OS 300.000 1.274 B3LYP/6-31G(d) opt April 2 2001 NC-O2 600.000 1.300 guess from N -O2 by August29 2003 NC-NC 340.000 1.329 estimated from N-NC by 6 April 2005 NC-NA 340.000 1.329 estimated from N-NC by June 18 2007 NJ-NJ 250.000 1.300 guess NL-NL 250.000 1.300 guess O-P 230.0 1.610 Taken from OS-P -> JCC,7,(1986),230; NA PHOSPHATES july26_2005 O -SO 525.000 1.440 force by analogy with O2-P, R0 from xrayO2-SO 300.0 1.49 calc RHF/6-31G(d) (estimated force constant) OS-SO 300.000 1.596 Bond length average over set of conf RHF/6-31G(d) opts July 11 2007 (estimated force const) O2-SO 300.000 1.423 Bond length average over set of conf RHF/6-31G(d) opts July 11 2007 (estimated force const) P-SD 230.0 1.98 RHF/6-31G(d,p) Sept 9 2009 Force constant Taken from OS-P -> JCC,7,(1986),230 ANGLE C -C -C 70.000 120.000 std sp2 carbon Sept 13 2001 C -C -CA 70.000 120.000 RHF/6-41G(d,p) Dec 12 1997 C -C -CC 70.000 120.000 std sp2 carbon May 8 2001 C -C -CM 70.000 120.000 std sp2 carbon Dec 21 2000 C -C -CR 70.000 120.000 guess april 11 2000 C -C -CT 70.000 120.000 std sp2 carbon Sept 13 2001 C -C -CW 70.000 120.000 std sp2 carbon Feb 20 2001 C -C -N 70.000 120.000 std aromatic C -C -N2 70.000 120.000 std sp2 carbon; 25 April 2005 C -C -NB 70.000 120.000 std aromatic C -C -O 70.000 120.000 RHF/6-41G(d,p) Dec 12 1997 C -C -O2 70.000 120.000 std aromatic C -C -OS 70.000 120.000 guess april 11 2000 C2-C -O2 70.000 120.000 std sp2 carbon; 12 June 2005 CA-C -CB 70.000 120.000 ff94 std aromatic CA-C -CM 70.000 120.000 std sp2 carbon May 11 2001 CA-C -CP 63.000 120.000 from CA-C-CA april 11 2000 CA-C -CR 70.000 120.000 from CA-C-CA Nov 22 2006 CA-C -CT 70.000 120.000 CA-C -CW 70.000 120.000 std aromatic CA-C -H4 50.000 120.000 std aromatic CA-C -N 70.000 116.600 ff94 CT-C-N cb 6jan97 CA-C -N* 70.000 120.000 sp2 carbon CA-C -N2 70.000 120.000 sp2 carbon, 30 Sept 2004 CA-C -NA 70.000 120.000 RHF/6-41G(d,p) Dec 12 1997 CA-C -NB 70.000 120.000 std aromatic CA-C -NC 70.000 120.000 std aromatic Feb 25 2009 CA-C -O 80.000 120.400 ff94 CT-C-O cb 6jan97 CA-C -O2 80.000 120.000 from ff94 CT-C-O cb 4nov98 CA-C -OS 70.000 120.000 CA-C -S 70.000 120.000 std carbonyl CB-C -CB 70.000 120.000 guess July 14 2008 CB-C -CW 70.000 120.000 guess april 11 2000 CB-C -N 70.000 120.000 guess april 11 2000 CB-C -N* 70.000 120.000 ff94 std aromatic CC-C -CT 70.000 120.000 std sp2 carbon 21 Oct 2004 CC-C -CW 70.000 120.000 std sp2 carbon june 8 2001 CC-C -N 70.000 120.000 std sp2 carbon Mar 7 2001 CC-C -N2 70.000 120.000 std sp2 carbon 30 Sept 2004 CC-C -NB 70.000 120.000 std sp2 carbon Jul 30 2003 CC-C -O 70.000 120.000 std sp2 carbon Mar 7 2001 CC-C -O2 70.000 120.000 std sp2 carbon; 3 Aug 2005 CC-C -OS 70.000 120.000 std sp2 carbon Aug 15 2001 CC-C -S 70.000 120.000 std sp2 carbon Jul 20 2003 CJ-C -CT 70.000 120.000 guess april 11 2000 CJ-C -H4 50.000 120.000 guess april 11 2000 CJ-C -N 70.000 120.000 guess april 11 2000 CJ-C -NB 70.000 120.000 std sp2 carbon March 30 2004 CJ-C -O 70.000 120.000 guess april 11 2000 CJ-C -O2 70.000 117.000 from CT-C-O2 CJ-C -OS 70.000 120.000 std sp2 carbon Feb 6 2004 CJ-C -S 70.000 120.000 std sp2 carbon March 30 2004 CM-C -CT 70.000 120.000 std aromatic CM-C -H4 50.000 120.000 std sp2 carbon june 8 2001 CM-C -N 70.000 120.000 guess april 11 2000 CM-C -NB 70.000 120.000 std sp2 carbon june 8 2001 (checked at B3LYP/6-31G(d)) CM-C -O2 70.000 120.000 CM-C -OS 70.000 117.000 ff94 CT-C-O2 CP-C -N 70.000 120.000 guess Sept 24 2003 CP-C -O 70.000 120.000 guess april 11 2000 CR-C -CT 70.000 120.000 guess april 11 2000 CR-C -CW 70.000 120.000 guess april 11 2000 CR-C -H4 50.000 120.000 guess: std sp2 with H Jul 29 2003 CR-C -N 70.000 120.000 guess april 11 2000 CR-C -N2 70.000 120.000 std sp2, 30 Sept 2004 CR-C -NB 70.000 120.000 guess april 11 2000 CR-C -O 70.000 120.000 guess april 11 2000 CR-C -O2 70.000 120.000 std sp2 carbon; 15 Nov 2005 CR-C -OS 70.000 120.000 guess Aug 15 2001 CR-C -S 70.000 120.000 std sp2 carbon June 23 2003 CT-C -CT 70.000 120.000 RHF/6-41G(d,p) Dec 12 1997 CT-C -CW 70.000 120.000 CT-C -H4 50.000 120.000 guess april 11 2000 CT-C -N* 70.000 120.000 guess april 11 2000 CT-C -N2 70.000 120.000 std sp2 21 Oct 2004 CT-C -NA 70.000 116.600 ff94 CT-C-N oct97 CT-C -NB 70.000 120.000 guess april 11 2000 CT-C -OS 70.000 120.000 CT-C -S 70.000 110.000 R0 from BP86/tzp(DeFT) thioimidate CW-C -CW 70.000 120.000 guess april 11 2000 CW-C -N 70.000 116.600 ff94 CT-C-N cb 20Oct97 CW-C -N* 80.000 120.400 ff94 CT-C-O cb 20Oct97 CW-C -N2 70.000 120.000 std sp2 22 Oct 2004 CW-C -NB 70.000 120.000 guess april 11 2000 CW-C -O 80.000 120.400 ff94 CT-C-O cb 20Oct97 CW-C -O2 70.000 120.000 std aromatic CW-C -OS 70.000 120.000 std sp2 carbon Aug 15 2001 CW-C -S 70.000 120.000 std guess H4-C -H4 50.000 109.5 std guess july 8 2003 H4-C -NB 50.000 120.000 std aromatic H4-C -O 50.000 120.000 guess april 11 2000 H5-C -N 40.000 120.000 std aromatic H5-C -O 40.000 120.000 std aromatic H5-C -OS 50.000 120.000 std sp2 carbon Dec 18 2000 N -C -N 70.000 120.000 N -C -N3 70.000 120.000 N -C -NB 70.000 120.000 guess april 27 2000 N -C -NC 70.000 120.000 guess april 11 2000 N -C -O2 70.000 120.000 guess april 11 2000 N -C -OS 70.000 120.000 guess april 11 2000 N -C -S 70.000 120.000 std aromatic Dec 4 2000 N2-C -N2 70.000 120.000 Sp2 carbon, 30 Sept 2004 N2-C -S 70.000 120.000 sp2 carbon, 5 April 2005 N3-C -O 70.000 120.000 NA-C -OS 70.000 120.000 ff94 CA-C _OH oct97 NB-C -NB 70.000 120.000 std aromatic Dec 14 2000 NB-C -O 70.000 120.000 guess april 11 2000 NB-C -OS 70.000 121.000 imidate thet0 from b3pw91/6-311Gdp 11/2000 NB-C -S 70.000 118.000 R0 from BP86/tzp(DeFT) thioimidate O -C -OS 70.000 120.000 std aromatic Dec 15 2000 O -C -S 70.000 124.000 thioester thet0 from b3pw91/6-311Gdp 11/00 OS-C -OS 70.000 120.000 std sp2 carbon, Sept 3 2004 CB-C*-SO 70.000 125.000 guess from C*-C*-CT N*-C*-NB 70.000 120.000 RHF/6-31G(d) Mar 7 2007 N*-C*-S 70.000 120.000 RHF put it at 109 but it is in a ring use std sp2 carbon NB-C*-S 70.000 125.000 RHF/6-31G(d) Mar 7 2007 C -C2-C2 70.000 180.000 std sp carbon; 12 June 2005 C2-C2-C2 70.000 180.000 std sp carbon; Jan 9 2007 C2-C2-CA 70.000 180.000 std sp carbon Dec 15 2000 C2-C2-CC 70.000 180.000 std sp carbon July 18 2002 C2-C2-CJ 70.000 180.000 std sp carbon March 31 2004 C2-C2-CM 70.000 180.000 std sp carbon March 31 2003 C2-C2-CR 70.000 180.000 std sp carbon April 3 2003 C2-C2-CT 70.000 180.000 std sp carbon Dec 15 2000 C2-C2-CW 70.000 180.000 std sp carbon Dec 21 2000 C2-C2-HC 50.000 180.000 std sp carbon June 28 2002 CA-C2-NL 70.000 180.000 std sp carbon May 9 2001 CC-C2-NL 70.000 180.000 std sp carbon Oct 23 2009 CM-C2-CM 70.000 180.000 std sp carbon Jan 9 2007 CM-C2-CT 70.000 180.000 std sp carbon Jan 9 2007 CM-C2-NL 70.000 180.000 std sp carbon Mar 7 2001 CR-C2-NL 70.000 180.000 std sp carbon July 20 2006 CT-C2-NL 70.000 180.000 std sp carbon May 9 2001 CW-C2-NL 70.000 180.000 std sp carbon Jan 9 2007 BR-CA-C 70.000 120.000 From BR-CA-CA Jan 9 2007 BR-CA-CA 70.000 120.000 BA calc RHF/6-31G(d) (ECP for BR) BR-CA-CB 70.000 120.000 std sp2 carbon mar 22 2001 BR-CA-CC 70.000 120.000 std sp2 carbon; 4 July 2005 BR-CA-CP 70.000 120.000 guess Mar 13 2003 BR-CA-CW 70.000 120.000 guess std sp2 carbon; 4 July 2005 BR-CA-N 70.000 120.000 guess Mar 13 2003 BR-CA-NC 70.000 120.000 guess april 11 2000 C -CA-C 70.000 120.000 std sp2 carbon Aug 16 2001 C -CA-C2 70.000 120.000 std sp2 carbon Jan 5 2007 C -CA-CB 70.000 120.000 guess april 11 2000 C -CA-CC 70.000 120.000 guess Feb 11 2004 C -CA-CL 70.000 120.000 std sp2 carbon Sept 18 2009 C -CA-CM 70.000 120.000 std sp2 carbon apr 20 2001 C -CA-CP 63.000 120.000 from CA-CA-C april 11 2000 C -CA-CT 70.000 120.000 ff94 CA-CA-CT C -CA-CW 70.000 120.000 std sp2 carbon; 2 May 2005 C -CA-F 70.000 120.000 guess Mar 13 2003 C -CA-H4 50.000 120.000 guess april 11 2000 C -CA-N 70.000 120.000 ff94 CA-CA-CT C -CA-N* 70.000 120.000 three sp2 centers C -CA-N2 70.000 120.000 ff94 CA-CA-CT C -CA-N3 70.000 120.000 guess april 11 2000 C -CA-NA 70.000 120.000 ff94 CA-CA-CT C -CA-NC 70.000 120.000 C -CA-O2 70.000 120.000 guess March 5 2009 anionic O C -CA-OH 70.000 120.000 guess april 11 2000 C -CA-OS 70.000 120.000 C -CA-S 70.000 120.000 std sp2 carbon june 6 2001 C -CA-SO 70.000 120.000 std sp2 carbon Sept 3 2004, C2-CA-CA 70.000 120.000 std sp2 carbon Dec 15 2000 C2-CA-CB 70.000 120.000 std sp2 carbon Dec 14 2004 C2-CA-CP 70.000 120.000 std aromatic C2-CA-N* 70.000 120.000 std sp2 carbon Apr 18 2005, C2-CA-NA 70.000 120.000 std sp2 carbon Jan 5 2007 C2-CA-NC 70.000 120.000 std sp2 carbon Nov 13 2003 CA-CA-CC 70.000 120.000 amidopyridine, ff94 CA-CA-CT CA-CA-CJ 70.000 121.000 Jan 28 2004 CA-CA-CL 70.000 120.000 ff94 CA-C-OH CA-CA-CM 70.000 120.000 ff94 CA-CA-CT CA-CA-CP 63.000 120.000 ff94 CA-CA-CA ; for within the ring CA-CA-CR 70.000 120.000 amidopyridine, ff94 CA-CA-CT CA-CA-CW 70.000 120.000 amidopyridine, ff94 CA-CA-CT CA-CA-F 70.000 120.000 ff94 CA-C-OH CA-CA-I 70.000 120.000 std sp2 carbon aug 15 2001 CA-CA-N 70.000 120.000 ff94 CA-CA-CT cb 6jan97 CA-CA-N* 70.000 120.000 ff94 std aromatic CA-CA-N2 70.000 120.000 ff94 CA-CA-CT CA-CA-N3 70.000 120.000 guess april 11 2000 CA-CA-NA 70.000 120.000 ff94 CA-CA-CT CA-CA-NB 70.000 120.000 guess april 11 2000 CA-CA-NC 70.000 120.000 quinoline, ff94 CA-CA-CT CA-CA-ND 70.000 120.000 calc B3PW91/6-31+G** Jan 30 2002 CA-CA-NL 70.000 120.000 guess CA-CA-O2 70.000 120.000 guess March 5 2009 anionic O CA-CA-OH 70.000 120.000 ff94 CA-C-OH CA-CA-OS 70.000 120.000 ** Gro, JACS,V111,2152('89) CA-CA-P 70.000 120.000 std aromatic CA-CA-S 70.000 120.000 std aromatic CA-CA-SD 70.000 120.000 std aromatic CA-CA-SH 70.000 120.000 std aromatic CA-CA-SO 70.000 120.000 force ff94 CA-CA-CT CB-CA-CB 70.000 120.000 CB-CA-CC 70.000 120.000 guess april 11 2000 CB-CA-CL 70.000 120.000 guess Mar 29 2005 CB-CA-CM 70.000 120.000 guess april 11 2000 CB-CA-CP 63.000 120.000 ff94 CA-CA-CA ; for within the ring CB-CA-CR 70.000 120.000 guess sept 26 2003 CB-CA-CT 70.000 120.000 quinoline, ff94 CA-CA-CT CB-CA-CW 70.000 120.000 std sp2 carbon May 17 2001 CB-CA-F 70.000 120.000 std sp2 carbon Feb 17 2005 CB-CA-N 70.000 120.000 guess april 11 2000 CB-CA-N3 70.000 120.000 guess Aug 7 2000 CB-CA-NA 70.000 120.000 guess Nov 3 2008 CB-CA-OH 70.000 120.000 std aromatic CB-CA-OS 70.000 120.000 CB-CA-P 70.000 120.000 CB-CA-S 70.000 120.000 guess april 11 2000 CB-CA-SO 70.000 120.000 guess april 11 2000 CC-CA-CL 70.000 120.000 guess april 04 2006 CC-CA-CM 70.000 120.000 guess april 11 2000 CC-CA-CP 70.000 120.000 std sp2 carbon apr 26 2001 CC-CA-CT 70.000 124.700 calc RHF/6-31G(d) (estimated force constant) CC-CA-H4 40.000 120.000 ff94 CA-CA-HA CC-CA-HA 40.000 120.000 ff94 CA-CA-HA CC-CA-I 70.000 120.000 std sp2 carbon aug 15 2001 CC-CA-N 70.000 120.000 std sp2 carbon July 18 2002 CC-CA-N2 70.000 120.000 std sp2 carbon; 2 May 2005 CC-CA-NC 70.000 120.000 std aromatic CC-CA-OS 70.000 120.000 guess Jan 9 2007 CC-CA-S 70.000 120.000 guess Jan 23 2004 CJ-CA-CP 70.000 120.000 std sp2, guess, 16 Feb 2005 CJ-CA-NC 70.000 120.000 std sp2, guess, 14 sept 2005 CL-CA-CP 70.000 120.000 guess Mar 13 2003 CL-CA-CW 70.000 120.000 std sp2 guess; June 21 2005 CL-CA-N 70.000 120.000 guess Mar 13 2003 CM-CA-CP 70.000 120.000 guess Oct 20 2007 CM-CA-CW 70.000 120.000 guess april 11 2000 CM-CA-N 70.000 120.000 guess april 11 2000 CM-CA-N* 70.000 120.000 guess april 11 2000 CM-CA-NA 70.000 120.000 guess nov29 2000 CM-CA-OS 70.000 120.000 std sp2 carbon may 29 2001 CP-CA-CP 70.000 120.000 std sp2 carbon apr 2 2001 CP-CA-CR 70.000 120.000 std sp2 carbon Jan 9 2007 CP-CA-CT 70.000 120.000 guess april 11 2000 CP-CA-CW 70.000 120.000 guess Sept 11 2003 CP-CA-F 70.000 120.000 std aromatic CP-CA-H4 50.000 120.000 guess april 11 2000 CP-CA-HA 40.000 120.000 ff94 CA-CA-HA CP-CA-I 70.000 120.000 std sp2 carbon aug 15 2001 CP-CA-N 70.000 120.000 guess Mar 13 2003 CP-CA-N* 70.000 120.000 std sp2 center 13 April 2005 CP-CA-N2 70.000 120.000 guess april 11 2000 CP-CA-N3 70.000 120.000 guess Dec 5 2002 CP-CA-NA 70.000 120.000 guess Nov 21 2003 CP-CA-NC 70.000 120.000 std aromatic CP-CA-OH 70.000 120.000 std aromatic CP-CA-OS 70.000 120.000 std aromatic CP-CA-S 70.000 109.800 from CA-CA-S april 11 2000 CP-CA-SO 70.000 109.800 from CA-CA-S Oct 20 2007 CR-CA-CT 70.000 120.000 guess 13 October 2010 CR-CA-CW 70.000 120.000 guess april 11 2000 CR-CA-HA 50.000 120.000 guess april 11 2000 CR-CA-NC 70.000 120.000 std aromatic CT-CA-CT 70.000 120.000 CT-CA-CW 70.000 120.000 guess april 11 2000 CT-CA-HA 50.000 120.000 CT-CA-N 70.000 120.000 CT-CA-N* 70.000 120.000 CT-CA-N2 70.000 120.000 ff94 CA-CA-CT CT-CA-NA 70.000 120.000 ff94 CA-CA-CT CT-CA-NB 70.000 120.000 std ar CT-CA-NC 70.000 120.000 std aromatic CT-CA-OS 70.000 120.000 std ar CT-CA-S 70.000 120.000 guess april 11 2000 CT-CA-SO 70.000 120.000 std ar CW-CA-CW 70.000 120.000 std sp2; 19 May 2005 CW-CA-H4 50.000 120.000 std sp2; 19 May 2005 CW-CA-HA 50.000 120.000 std ar CW-CA-I 70.000 120.000 std sp2 carbon aug 15 2001 CW-CA-N 70.000 120.000 std sp carbon; nov 2 2005 CW-CA-N2 70.000 120.000 std sp carbon; 3 June 2005 CW-CA-NC 70.000 120.000 std aromatic CW-CA-OS 70.000 120.000 std sp2 carbon; 21 June 2005 CW-CA-S 70.000 120.000 guess Jan 23 2004 F -CA-N 70.000 120.000 guess Mar 13 2003 F -CA-NC 70.000 120.000 std aromatic H4-CA-N 40.000 120.000 ff94 CA-CA-HA H4-CA-N* 40.000 120.000 ff94 CA-CA-HA H4-CA-N2 50.000 120.000 standard sp2 center; 17 May 2005 H4-CA-NA 40.000 120.000 ff94 CA-CA-HA H4-CA-NC 50.000 120.000 pyridine, ff94 C*-CW-H4 H4-CA-OS 50.000 120.000 std ar H4-CA-S 70.000 122.300 calc RHF/6-31G(d) (estimated force constant) H4-CA-SO 50.000 120.000 std ar H5-CA-N 40.000 120.000 ff94 CA-CA-HA May 12 2006 H5-CA-N* 50.000 120.000 std ar HA-CA-N2 50.000 120.000 std ar HA-CA-NC 40.000 120.000 quinoline, ff94 CA-CA-HA N -CA-NA 70.000 120.000 std sp center 14 April 2005 N -CA-NC 70.000 120.000 std aromatic N -CA-OS 70.000 120.000 std sp2 center 14 April 2005 N -CA-S 70.000 120.000 std sp2 center 23 October 2003 N -CA-SD 70.000 120.000 std sp2 center 16 December 2009 N -CA-SO 70.000 120.000 std sp2 center 2 Sept 2004 N*-CA-N2 70.000 120.000 std sp2 carbon Jan 9 2007 N*-CA-NC 70.000 120.000 std sp2 carbon Feb 25 2009 N*-CA-OS 70.000 120.000 std sp2 carbon 23 Oct 2009 N -CA-N2 70.000 120.000 std sp2 carbon 5 Oct 2005 N2-CA-NB 70.000 120.000 std sp2 center 15 April 2005 N2-CA-OH 70.000 120.000 std ar N2-CA-OS 70.000 120.000 std ar N3-CA-NA 70.000 120.000 std sp2 center 13 April 2005 N3-CA-NC 70.000 120.000 guess april 11 2000 N3-CA-OS 70.000 120.000 std sp2; 13 April 2005 N3-CA-S 70.000 120.000 std sp2; 13 April 2005 NA-CA-NB 70.000 120.000 std ar NA-CA-OH 70.000 120.000 std ar NA-CA-OS 70.000 120.000 RHF/6-41G(d,p) Dec 12 1997 NA-CA-SO 70.000 120.000 guess april 11 2000 NB-CA-OS 70.000 120.000 std ar CL-CA-NC 70.000 120.000 std ar H5-CA-NC 50.000 120.000 sp2 C; 2 May 2006 NC-CA-NC 70.000 120.000 RHF/6-41G(d,p) Dec 12 1997 NC-CA-OH 70.000 120.000 std sp2 C, 7 april 2005 NC-CA-OS 70.000 120.000 std aromatic NC-CA-S 70.000 120.000 guess april 11 2000 NC-CA-SO 70.000 120.000 std sp2 carbon Feb 21 2001 C -CB-CA 70.000 120.000 std aromatic C -CB-CC 70.000 120.000 std aromatic Dec 8 2000 C -CB-CP 70.000 120.000 std aromatic Jan 9 2007 C -CB-CR 70.000 120.000 std sp2 carbon; 5 April 2006 C -CB-N* 70.000 120.000 std sp2 carbon; Jan 9 2007 C -CB-NA 70.000 120.000 std aromatic C -CB-NC 70.000 120.000 std sp2 carbon May 8 2001 CA-CB-CA 63.000 120.000 ff94 CA-CA-CA CA-CB-CB 63.000 122.700 ff94 CA-CN-CB; AA trp CA-CB-CC 63.000 134.900 indole, ff94 C*-CB-CA CA-CB-CP 63.000 122.700 ff94 CA-CN-CB; AA trp CA-CB-CR 63.000 134.900 indole, ff94 C*-CB-CA (from CA-CB-CC above) 14 March 2005 CA-CB-CW 70.000 120.000 std sp2 carbon Jan 9 2007 CA-CB-N 70.000 120.000 std sp2 carbon Mar 8 2004 CA-CB-N* 70.000 132.800 ff94 CA-CN-NA; AA trp CA-CB-N2 70.000 132.800 ff94 CA-CN-NA; AA trp CA-CB-NA 70.000 132.800 ff94 CA-CN-NA; AA trp CA-CB-NB 70.000 132.800 ff94 CA-CN-NA; AA trp CA-CB-NC 70.000 120.000 quinoline, ff94 CA-CA-CT CA-CB-OS 70.000 132.800 ff94 CA-CN-NA; AA trp CA-CB-S 70.000 132.800 ff94 CA-CN-NA; AA trp CB-CB-CB 70.000 120.000 guess april 11 2000 CB-CB-CC 63.000 106.400 B0 tuned to a Merck X-ray CB-CB-CP 63.000 120.000 ff94 CA-CA-CA ; for within the ring CB-CB-CR 70.000 120.000 std sp2 carbon Apr 26 2006 CB-CB-CW 70.000 120.000 std sp2 carbon Jan 9 2007 CB-CB-N 70.000 120.000 std sp2 carbon aug 29 2003 CB-CB-N* 70.000 104.400 ff94 CB-CN-NA; AA trp CB-CB-N2 70.000 120.000 sp2 C; 27 April 2006 CB-CB-NA 70.000 104.400 indole, ff94 CB-CN-NA trp CB-CB-NB 70.000 104.400 ff94 CB-CN-NA; AA trp CB-CB-OS 70.000 104.400 ff94 CB-CN-NA; AA trp CB-CB-S 70.000 104.400 ff94 CB-CN-NA; AA trp CC-CB-CP 63.000 134.900 indole, ff94 C*-CB-CA CC-CB-N 70.000 120.000 guess std sp2 carbon 16 Sep 2003 CC-CB-NC 70.000 120.000 Stdn sp2 carbon October 10 2003 CC-CB-OS 70.000 120.000 guess std sp2 carbon sep 24 2003 CC-CB-S 70.000 120.000 guess april 11 2000 CP-CB-CP 70.000 120.000 guess Jan 9 2007 CP-CB-N 70.000 120.0 std sp2 carbon aug 29 2003 CP-CB-N* 70.000 120.000 guess Jan 23 2004 CP-CB-NA 70.000 120.000 std sp2 carbon mar 13 2001 CP-CB-NB 70.000 120.000 std sp2 carbon; 30 Nov 2005 CP-CB-NC 70.000 120.000 std sp2 carbon apr 2 2001 CP-CB-OS 70.000 104.400 aug 28 2003 guess CP-CB-S 70.000 120.000 std sp2 carbon July 18 2002 CR-CB-CR 70.000 120.000 std sp2 carbon, 14 March 2005 CR-CB-N 70.000 120.000 std sp2 carbon, 4 April 2006 CR-CB-CW 70.000 120.000 std sp2 carbon, Mar 27 2009 CW-CB-CW 70.000 120.000 std sp2 carbon, Nov 3 2008 C -CB-N 70.000 120.000 std sp2 carbon. 3 Aug 2006 N -CB-N 70.000 120.000 std sp2 carbon; 3 Aug 2006 N -CB-NB 70.000 120.000 std sp2 carbon, 19 July 2006 N*-CB-OS 70.000 120.000 aug 28 2003 guess NA-CB-NA 70.000 120.000 std sp2 carbon jan 16 2002 NA-CB-NC 70.000 120.000 Stdn. sp2 carbon July 19 2002 N -CB-NC 70.000 120.000 sp2 C; 27 April 2006 N2-CB-NC 70.000 120.000 sp2 C; 27 April 2006 NC-CB-NC 70.000 120.000 guess Aug 7 2000 NC-CB-OS 70.000 120.000 guess Jan 23 2004 BR-CC-CB 70.000 120.000 std aromatic Feb 17 2005 BR-CC-CC 70.000 120.000 std aromatic BR-CC-CR 70.000 120.000 std aromatic Nov 3 2008 BR-CC-CW 70.000 120.000 std aromatic C -CC-CA 70.000 120.000 std aromatic Sept 12 2001 C -CC-CC 70.000 120.000 std aromatic C -CC-CL 70.000 120.000 std sp2 carbon May 17 2001 C -CC-CR 70.000 120.000 std sp2 carbon Sep 2 2004 C -CC-CT 70.000 120.000 std sp2 carbon May 17 2001 C -CC-CW 70.000 120.000 std sp2 carbon Mar 7 2001 C -CC-F 70.000 120.000 std sp2 carbon May 17 2001 C -CC-HA 50.000 120.000 std sp2 carbon Mar 7 2001 C -CC-NB 70.000 120.000 std sp2 carbon june 8 2001 C2-CC-CB 70.000 120.000 std aromatic C2-CC-CC 70.000 120.000 std aromatic C2-CC-CR 70.000 120.000 std sp2 carbon April 2 2003 C2-CC-CW 70.000 120.000 std sp2 carbon July 18 2002 C2-CC-NB 70.000 120.000 std sp2 carbon April 3 2003 CA-CC-CB 70.000 120.000 guess april 11 2000 CA-CC-CC 70.000 120.000 CA-CC-CR 70.000 120.000 guess april 11 2000 CA-CC-CW 70.000 120.000 std aromatic CA-CC-N 70.000 120.000 guess april 11 2000 CA-CC-NA 70.000 120.000 std sp2 carbon Feb 20 2001 CA-CC-NB 70.000 120.000 std aromatic CA-CC-O2 70.000 124.300 calc RHF/6-31G(d) (estimated force constant) CA-CC-OS 70.000 120.000 guess april 11 2000 C -CC-CB 70.000 120.000 std sp2; 17 Aug 2005 CB-CC-CC 70.000 120.000 std aromatic Dec 8 2000 CB-CC-CL 70.000 120.000 std aromatic Nov 4 2008 CB-CC-CP 70.000 120.000 std sp2 carbon; 4 July 2005 CB-CC-CR 70.000 120.000 sp2 carbon; 1 Aug 2005 CB-CC-CT 70.000 120.000 std aromatic CB-CC-CW 63.000 106.400 ff94 CB-C*-CW; AA trp CB-CC-F 70.000 120.000 std aromatic Feb 17 2005 CB-CC-HA 40.000 120.000 indole, ff94 C*-CW-H4 CB-CC-N 70.000 120.000 std sp2 C; 2 May 2005 CB-CC-N* 70.000 120.000 std sp2 C; July_14_2008 CB-CC-N2 70.000 120.000 std sp2 C; Feb_11_2008 CB-CC-N3 70.000 120.000 std sp2 C; July_14_2008 CB-CC-NA 70.000 120.000 std aromatic Dec 6 2000 CB-CC-NC 70.000 120.000 std sp2 carbon JAN 5 2001 CB-CC-OS 70.000 120.000 guess april 11 2000 CB-CC-S 70.000 120.000 guess april 11 2000 CB-CC-SO 70.000 129.000 RHF/6-31G(d) opt June 29 2007 CC-CC-CC 70.000 120.000 std sp2 carbon Feb 11 2004 CC-CC-CL 70.000 120.000 std sp2 carbon Jan 21 2003 CC-CC-CM 70.000 120.000 std sp2 carbon May 11 2001 CC-CC-CR 70.000 120.000 guess april 11 2000 CC-CC-CT 70.000 120.000 std aromatic CC-CC-CW 70.000 120.000 std aromatic CC-CC-F 70.000 120.000 std sp2 carbon, Nov 25 2004 CC-CC-HA 40.000 120.000 std aromatic CC-CC-N 70.000 120.000 guess april 11 2000 CC-CC-N* 70.000 120.000 guess June 9 2010 CC-CC-N2 70.000 120.000 std aromatic CC-CC-N3 70.000 120.000 guess april 11 2000 CC-CC-NA 70.000 120.000 std sp2 carbon; 3 June 2005 CC-CC-NB 70.000 120.000 guess april 11 2000 CC-CC-NC 70.000 120.000 guess Jan 4 2008 CC-CC-OS 70.000 120.000 std aromatic CC-CC-P 70.000 120.000 std aromatic CC-CC-S 70.000 120.000 std sp2 carbon may 15 2001 CC-CC-SO 70.000 120.000 from CA-CA-SO mar 28 2001 CJ-CC-CR 70.000 120.000 RHF/6-31G(d,p) opt Sept 2 2008 CJ-CC-CW 70.000 120.000 RHF/6-31G(d,p) opt Sept 2 2008 CL-CC-CW 70.000 120.000 std sp2 carbon May 17 2001 CL-CC-N 70.000 120.000 std sp2 carbon Dec 6 2005 CL-CC-NB 70.000 120.000 std sp2 carbon Dec 6 2005 CM-CC-CR 70.000 120.000 guess april 11 2000 CM-CC-CW 70.000 120.000 guess april 11 2000 CM-CC-NB 70.000 120.000 guess Oct 20 2007 CP-CC-CW 63.000 106.400 thiophene: guess based on ff94 CB-C*-CW CP-CC-HA 40.000 120.000 ff94 C*-CW-H4 CR-CC-CR 70.000 120.000 guess april 11 2000 CR-CC-CT 70.000 120.000 guess april 11 2000 CR-CC-CW 70.000 120.000 std aromatic CR-CC-F 70.000 120.000 std aromatic Dec 22 2004 CR-CC-HA 50.000 120.000 guess april 11 2000 CR-CC-N2 70.000 120.000 std aromatic CR-CC-NA 70.000 120.000 std sp2 carbon; 3 June 2005 CR-CC-NB 70.000 120.000 guess april 11 2000 CR-CC-OS 70.000 120.000 guess april 11 2000 CT-CC-CW 70.000 125.000 ff94 CT-C*-CW; AA trp CT-CC-N 70.000 120.000 guess april 11 2000 CT-CC-N* 70.000 120.000 guess Jan 9 2007 CT-CC-O2 70.000 121.100 calc RHF/6-31G(d) (estimated force constant) CT-CC-OS 70.000 120.000 guess april 11 2000 CT-CC-S 70.000 120.000 RHF/6-31G(d) Mar 7 2007 CW-CC-CW 70.000 120.000 guess april 11 2000 CW-CC-F 70.000 120.000 std sp2 carbon May 17 2001 CW-CC-H4 40.000 120.000 AA his CW-CC-HA 40.000 120.000 std aromatic CW-CC-N 70.000 120.000 std aromatic CW-CC-N* 70.000 120.000 std aromatic Jan 9 2007 CW-CC-N2 70.000 120.000 std aromatic CW-CC-N3 70.000 120.000 guess april 11 2000 CW-CC-NC 70.000 120.000 std aromatic CW-CC-OS 70.000 120.000 std aromatic CW-CC-P 70.000 120.000 From CA-CA-P Dec 4 2000 CW-CC-S 70.000 120.000 guess april 11 2000 CW-CC-SO 70.000 120.000 From CA-CA-SO Dec 4 2000 F -CC-N 70.000 120.000 guess Feb 1 2010 H4-CC-N 70.000 120.000 guess april 11 2000 H4-CC-NA 40.000 120.000 standard sp2, august 25 2009 H4-CC-NB 40.000 120.000 AA his H4-CC-OS 70.000 120.000 guess april 11 2000 N -CC-N2 70.000 120.000 std aromatic N -CC-NB 70.000 120.000 std aromatic N2-CC-NC 70.000 120.000 guess June 29 2007 N3-CC-NB 70.000 120.000 guess april 11 2000 NA-CC-NB 70.000 120.000 std aromatic N2-CC-NB 70.000 120.000 std aromatic NB-CC-NC 70.000 120.000 std aromatic NB-CC-O2 70.000 127.800 calc RHF/6-31G(d) (estimated force constant) NB-CC-OS 70.000 120.000 std aromatic Dec 8 2000 NB-CC-S 70.000 120.000 std aromatic Dec 8 2000 NB-CC-SO 70.000 120.000 From CA-CA-SO Dec 4 2000 C -CJ-CJ 106.940 118.749 by comparison above C -CJ-CM 124.630 113.408 similar to CT-CJ-CT; 9 May 2005 C -CJ-CT 101.110 112.788 guess Mar 9 2005 C -CJ-HC 101.110 112.788 by comparison above C -CJ-N 70.000 109.500 std sp3 carbon March 30 2004 C2-CJ-CM 101.110 112.788 guess Jan 26 2005 C2-CJ-HC 63.445 117.277 like CJ-CJ-HC March 31 2004 C -CJ-CA 101.110 112.788 guess Sept 14 2005 CA-CJ-CJ 106.940 118.749 Jan 28 2004 CA-CJ-CM 101.110 112.788 guess Jan 26 2005 CA-CJ-CT 101.110 112.788 guess Feb 1 2005 CA-CJ-HC 101.110 112.788 Jan 28 2004 CA-CJ-N 106.940 118.749 from CA-CJ-CJ Dec 16 2004 CC-CJ-CJ 70.000 120.000 RHF/6-31G(d,p) opt Sept 2 2008 CC-CJ-HC 70.000 120.000 RHF/6-31G(d,p) opt Sept 2 2008 C2-CJ-CJ 106.940 118.749 guess like CJ-CJ-CT March 31 2004 CJ-CJ-CJ 358.920 59.899 calc RHF/6-31G(d) CJ-CJ-CM 106.940 118.749 like CJ-CJ-CT CJ-CJ-CR 70.000 120.500 RHF/6-31G(d,p) angle estimated force constant CJ-CJ-CT 106.940 118.749 calc RHF/6-31G(d) CJ-CJ-F 63.445 117.277 from Cj-CJ-HC Oct 14 2005 CJ-CJ-H1 63.445 117.277 from Cj-CJ-HC april 11 2000 CJ-CJ-HC 63.445 117.277 calc RHF/6-31G(d) CJ-CJ-HP 63.445 117.277 from CJ-CJ-HC april 11 2000 CJ-CJ-N 106.940 118.749 by comparison above CJ-CJ-N* 106.940 118.749 by comparison above June 29 2007 CJ-CJ-N2 70.000 118.749 RHF/6-31G(d,p) June 29 2007 CJ-CJ-N3 107.000 118.800 from CJ-CJ-N april 11 2000 CJ-CJ-OH 70.000 119.000 calc RHF/6-311G(d) Dec 1 2004 CJ-CJ-OS 70.000 119.000 from CJ-CJ-OH Dec 16 2004 CJ-CJ-S 70.000 119.000 guess; 25 august 2009 CM-CJ-HC 63.445 117.277 like CJ-CJ-HC CR-CJ-HC 70.000 114.000 RHF/6-31G(d,p) angle estimated force constant CT-CJ-CT 124.630 113.408 calc RHF/6-31G(d) CT-CJ-HC 101.110 112.788 calc RHF/6-31G(d) CT-CJ-HP 63.445 117.277 from CJ-CJ-HC april 11 2000 CT-CJ-N 106.940 118.749 by comparison above CT-CJ-N3 106.940 118.749 from CJ-CJ-CT april 11 2000 CT-CJ-OH 70.000 112.000 calc RHF/6-311G(d) Dec 1 2004 F -CJ-F 63.445 117.277 from Cj-CJ-HC Oct 14 2005 F -CJ-H1 63.445 117.277 from Cj-CJ-HC Oct 14 2005 H1-CJ-H1 50.000 109.5 Std. guess july 8 2003 H1-CJ-N 50.000 111.100 RHF/6-31G(d) opt geom april 11 2000 H1-CJ-N* 50.000 113.100 RHF/6-31G(d) opt geom June 29 2007 H1-CJ-N2 50.000 116.000 RHF/6-31G(d) opt geom June 29 2007 H1-CJ-N3 101.000 112.800 from HC-CJ-CT april 11 2000 H1-CJ-OH 50.000 112.000 calc RHF/6-311G(d) Dec 1 2004 H1-CJ-OS 50.000 112.000 from H1-CJ-OH Dec 16 2004 H1-CJ-S 50.000 112.000 from H1-CJ-OH guess; 25 august 2009 HC-CJ-HC 68.681 113.894 calc RHF/6-31G(d) HC-CJ-N 63.445 117.277 HP-CJ-HP 68.681 113.894 from HC-CJ-HC april 11 2000 HP-CJ-N3 63.445 117.277 from CJ-CJ-HC april 11 2000 C -CM-C 70.000 120.000 guess april 11 2000 C -CM-CA 70.000 119.700 ff94 C-CM-CT C -CM-N 70.000 120.000 guess april 11 2000 C -CM-NB 70.000 120.000 guess jun 28 2000 C -CM-OH 70.000 120.000 std sp2 carbon Dec 21 2000 C -CM-OS 70.000 120.000 guess Sept13 2000 C -CM-S 70.000 120.000 std sp2 carbon june 6 2001 C*-CM-CM 70.000 120.000 std sp2 carbon Mar 7 2007 C*-CM-HA 50.000 120.000 std sp2 carbon Mar 7 2007 C2-CM-CM 70.000 120.000 std sp2 carbon Mar 7 2001 C2-CM-CT 70.000 120.000 std sp2 carbon Mar 31 2003 C2-CM-HA 50.000 120.000 std sp2 carbon Mar 7 2001 CA-CM-CA 70.000 120.000 guess Oct 20 2007 CA-CM-CC 70.000 120.000 guess Oct 20 2007 CA-CM-CJ 70.000 120.000 guess Jan 24 2005 CA-CM-CR 70.000 120.000 guess Aug 7 2000 CA-CM-CT 70.000 119.700 ff94 C-CM-CT CA-CM-F 70.000 120.000 std sp2 carbon Feb 17 2005 CA-CM-N 70.000 120.000 std sp2 carbon July 19 2002 CA-CM-NB 70.000 120.000 guess april 11 2000 CA-CM-OS 70.000 120.000 guess april 11 2000 CA-CM-S 70.000 120.000 guess april 11 2000 CC-CM-CM 70.000 120.000 guess april 11 2000 CC-CM-H4 50.000 120.000 guess april 11 2000 CC-CM-HA 50.000 120.000 std sp2 carbon May 11 2001 CJ-CM-CT 70.000 120.000 std sp2 Jan 24 2005 CJ-CM-HA 50.000 120.000 std sp2 CL-CM-CL 70.000 120.000 Initial guess july 9 2003 CL-CM-CM 70.000 123.000 fit to AM1 opt july 10 2003 CL-CM-H4 50.000 120.000 Initial guess july 9 2003 CJ-CM-CM 70.000 120.000 std sp2 CM-CM-CM 70.000 119.700 RHF/6-41G(d,p) Dec 12 1997 CM-CM-CR 70.000 120.000 guess Aug 7 2000 CM-CM-CW 70.000 120.000 std sp2 carbon mar 13 2001 CM-CM-F 70.000 123.000 fit to AM1 opt July 10 2003 CM-CM-N 70.000 120.000 guess april 11 2000 CM-CM-N2 70.000 120.000 std aromatic CM-CM-NB 70.000 120.000 guess april 11 2000 CM-CM-O2 70.000 120.000 guess april 11 2000 CM-CM-OH 70.000 120.000 std sp2 carbon Dec 21 2000 CM-CM-OS 70.000 120.000 guess april 11 2000 CM-CM-P 70.000 120.000 CM-CM-S 70.000 120.000 guess april 11 2000 CR-CM-CT 70.000 120.000 guess Aug 7 2000 CR-CM-HA 50.000 120.000 std sp2 carbon apr 26 2001 CR-CM-NB 70.000 120.000 guess Aug 7 2000 CT-CM-CT 70.000 120.000 CT-CM-CW 70.000 120.000 std sp2 carbon june 22 2001 CT-CM-F 70.000 120.000 initial guess July 9 2003 CT-CM-H4 50.000 120.000 guess april 11 2000 CT-CM-HA 40.000 120.000 ff94 C-CA-HA; arach acid mariat CT-CM-N 70.000 119.700 from CA-CM-CT april 11 2000 CT-CM-N* 70.000 120.000 guess april 11 2000 CT-CM-N2 70.000 120.000 std aromatic CT-CM-NB 70.000 120.000 guess april 11 2000 CT-CM-O2 70.000 120.000 guess april 11 2000 CT-CM-OS 70.000 120.000 guess jun 21 2000 CT-CM-OS 70.000 120.000 guess jun 21 2000 CT-CM-P 70.000 120.000 CT-CM-S 70.000 120.000 guess jun 21 2000 CR-CM-CW 70.000 120.000 guess std sp2 carbon; ; 20 July 2009 CW-CM-HA 50.000 120.000 std sp2 carbon mar 13 2001 F -CM-F 70.000 120.000 Std. guess july 8 2003 F -CM-OS 70.000 120.000 Std. guess Oct 15 2007 H4-CM-N 50.000 120.000 guess april 11 2000 H4-CM-N2 70.000 120.000 H4-CM-NB 50.000 120.000 guess april 11 2000 H4-CM-OH 50.000 120.000 guess July 11 2008 H4-CM-OS 50.000 120.000 guess april 11 2000 H4-CM-S 50.000 120.000 guess april 11 2000 HA-CM-HA 40.000 120.000 std aromatic HA-CM-N2 50.000 120.000 N -CM-N 70.000 115.200 from B3LYP/6-31G(d) opt estimated force constant July_17_2007 N -CM-NB 70.000 124.200 from RHF/6-31G(d) opt estimated force constant april 11 2000 N -CM-SD 70.000 122.300 from B3LYP/6-31G(d) opt estimated force constant July_17_2007 N -CM-N2 70.000 120.000 std sp2 carbon; 5 Oct 2005 C -CP-CA 63.000 120.000 from CA-CA-C april 11 2000 C -CP-CB 63.000 120.000 from CA-CA-C Jan 9 2007 C -CP-CP 70.000 120.000 guess april 11 2000 C -CP-NC 70.000 120.000 guess Jan 9 2007 CA-CP-CA 63.000 123.000 ff94 CA-CA-CA ; for within the ring CA-CP-CB 70.000 120.000 std aromatic CA-CP-CC 70.000 120.000 std sp2; 4 July 2005 CA-CP-CP 70.000 120.000 std aromatic CA-CP-CW 70.000 120.000 std sp2; 19 May 2005 CA-CP-N 70.000 120.000 std sp2 center nov 2 2005 CA-CP-NA 70.000 120.000 std sp2 center 13 April 2005 CA-CP-NC 70.000 120.000 std aromatic CA-CP-OS 70.000 120.000 std sp2 center 13 April 2005 CA-CP-S 70.000 120.000 std sp2 center; 13 April 2005 CB-CP-CP 70.000 120.000 std aromatic CB-CP-NC 70.000 120.000 std sp2 carbon apr 21 2001 CC-CP-CP 70.000 125.000 ff94 CT-C*-CW; AA trp CC-CP-CW 63.000 106.400 based on ff94 CB-C*-CW CP-CP-CP 70.000 120.000 std aromatic CP-CP-CW 70.000 120.000 std sp2; 19 May 2005 CP-CP-N 70.000 120.000 std sp2; nov 2 2005 CP-CP-NA 70.000 120.000 std sp2; 13 april 2005 CP-CP-NC 70.000 120.000 std aromatic CP-CP-OS 70.000 120.000 std sp2; 13 April 2005 CP-CP-S 70.000 120.000 std sp2 center; 13 April 2005 NC-CP-NC 70.000 120.000 std sp2 center; 2 May 2005 BR-CR-NB 70.000 120.000 guess Oct 15 2007 BR-CR-S 70.000 120.000 guess Oct 15 2007 C -CR-C 70.000 120.000 guess Nov 22 2006 C -CR-CA 70.000 120.000 guess Sept 13 2001 C -CR-CC 70.000 120.000 guess april 11 2000 C -CR-CT 70.000 120.000 guess april 11 2000 C -CR-H4 50.000 120.000 guess april 11 2000 C -CR-N 70.000 120.000 guess april 11 2000 C -CR-N* 70.000 120.000 guess June 29 2007 C -CR-N2 70.000 120.000 guess Nov 22 2006 C -CR-NA 70.000 120.000 guess Nov 22 2006 C -CR-NB 70.000 120.000 guess april 11 2000 C -CR-NC 70.000 120.000 std sp2 carbon June 23 2003 C -CR-OS 70.000 120.000 guess april 11 2000 C -CR-S 70.000 120.000 std sp2 carbon 28 October 2004 C2-CR-NA 70.000 120.000 std sp2 carbon Jan 5 2007 C2-CR-NB 70.000 120.000 std sp2 carbon April 3 2003 C2-CR-OS 70.000 120.000 std sp2 carbon April 18 2003 C2-CR-S 70.000 120.000 std sp2 carbon May 7 2003 CA-CR-CC 70.000 120.000 guess Sept 5 2000 CA-CR-CR 70.000 120.000 guess april 11 2000 CA-CR-H4 50.000 120.000 std sp2 carbon june 1 2001 CA-CR-N 70.000 120.000 guess Aug 7 2000 CA-CR-N* 70.000 120.000 guess april 11 2000 CA-CR-NA 70.000 120.000 std aromatic CA-CR-NB 70.000 120.000 std aromatic CA-CR-NC 70.000 120.000 std aromatic CA-CR-OS 70.000 120.000 CA-CR-S 70.000 120.000 std sp2 carbon may 15 2001 CA-CR-SO 70.000 120.000 std sp2 carbon May 17 2001 CB-CR-CC 70.000 120.000 std sp2 carbon Jan 9 2007 CB-CR-CT 70.000 120.000 std sp2 carbon aug 29 2003 CB-CR-CW 70.000 120.000 std sp2 carbon Jan 9 2007 CB-CR-H4 70.000 120.000 std sp2 carbon; Jan 7 2008 CB-CR-N 70.000 120.000 std sp2 carbon; April 3 2003 CB-CR-N2 70.000 120.000 std sp2 carbon; 5 April 2006 CB-CR-N3 70.000 120.000 std sp2 carbon March 14 2005 CB-CR-NA 70.000 120.000 std sp2 carbon March 14 2005 CB-CR-NB 70.000 120.000 std sp2 carbon March 14 2005 CB-CR-NC 70.000 120.000 std sp2 carbon March 14 2005 BR-CR-CC 70.000 120.000 guess Oct 15 2007 C2-CR-CC 70.000 120.000 std sp2 carbon April 3 2003 CC-CR-CJ 70.000 120.000 STD sp2 carbon angle {differs from RHF/6-31G(d,p) but the bond terms correct this} Oct212010 CC-CR-CL 70.000 120.000 guess Oct 15 2007 CC-CR-CM 70.000 120.000 std sp2 carbon aug 25 2008 CC-CR-CR 70.000 120.000 guess april 11 2000 CC-CR-CT 70.000 120.000 std aromatic CC-CR-CW 70.000 120.000 std aromatic CC-CR-F 70.000 120.000 guess Oct 15 2007 CC-CR-H4 50.000 120.000 guess april 11 2000 CC-CR-N 70.000 120.000 guess sp2 carbon; 14 July 2005 CC-CR-N* 70.000 120.000 std sp2 carbon May 8 2001 CC-CR-N2 70.000 120.000 std aromatic CC-CR-NA 70.000 120.000 guess July_14_2008 CC-CR-NB 70.000 120.000 guess april 11 2000 CC-CR-O2 70.000 120.000 guess Sept 14 2001 CC-CR-OH 70.000 120.000 guess april 11 2000 CC-CR-OS 70.000 120.000 guess april 11 2000 CC-CR-S 70.000 120.000 std sp2 carbon Feb 13 2001 CC-CR-SO 70.000 120.000 std sp2 carbon; Feb 21 2006 CJ-CR-NB 70.000 120.000 RHF/6-31G(d,p) angle estimated force constant CL-CR-NB 70.000 120.000 guess Jan 9 2007 CL-CR-S 70.000 120.000 guess Jan 9 2007 CM-CR-CT 70.000 120.000 guess Aug 7 2000 CM-CR-H4 50.000 120.000 guess J-F T; July 20 2009 CM-CR-N* 70.000 120.000 std sp2 carbon Feb 10 2010 CM-CR-NB 70.000 120.000 guess Aug 7 2000 CM-CR-OS 70.000 120.000 std sp2 carbon june 22 2001 CM-CR-S 70.000 120.000 std sp2 carbon apr 26 2001 CR-CR-CT 70.000 120.000 guess april 11 2000 CR-CR-H4 50.000 120.000 guess april 11 2000 CR-CR-N 70.000 120.000 guess nov29 2000 CR-CR-N3 70.000 120.000 guess april 11 2000 CR-CR-NA 70.000 120.000 std sp2 carbon Mar 5 2010 CR-CR-NB 70.000 120.000 guess april 11 2000 CR-CR-O2 70.000 120.000 guess Sept 21 2001 CR-CR-OS 70.000 120.000 guess Nov 24 2006 CR-CR-S 70.000 120.000 guess april 11 2000 CT-CR-CT 70.000 120.000 guess april 11 2000 CT-CR-CW 70.000 120.000 guess april 11 2000 CT-CR-H4 50.000 120.000 guess april 11 2000 CT-CR-N 70.000 120.000 guess april 11 2000 CT-CR-N* 70.000 120.000 std aromatic CT-CR-N2 70.000 120.000 guess June 29 2007 CT-CR-N3 70.000 120.000 std sp2 carbon Jan 5 2007 CT-CR-NA 70.000 120.000 std aromatic CT-CR-NB 70.000 120.000 std aromatic CT-CR-NC 70.000 120.000 std aromatic CT-CR-O2 70.000 120.000 guess Sept 14 2001 CT-CR-OS 70.000 120.000 std aromatic CT-CR-S 70.000 122.000 calc RHF/6-31G(d) (estimated force constant) CW-CR-H4 50.000 120.000 std sp2 carbon, Mar 27 2009 CW-CR-N 70.000 120.000 std sp2 carbon Sept 17 2010 CW-CR-N* 70.000 120.000 std sp2 carbon june 8 2001 CW-CR-N2 70.000 120.000 std sp2 carbon; 14 July 2005 CW-CR-NA 70.000 120.000 std aromatic Nov 22 2006 CW-CR-NB 70.000 120.000 std aromatic CW-CR-NC 70.000 120.000 std sp2 carbon; 25 April 2005 CW-CR-OS 70.000 120.000 std aromatic CW-CR-S 70.000 120.000 std sp2 carbon Feb 13 2001 F -CR-NB 70.000 120.000 guess Oct 15 2007 F -CR-S 70.000 120.000 guess Oct 15 2007 H4-CR-NA 40.000 120.000 AA his H4-CR-NB 40.000 120.000 AA his H5-CR-N 50.000 120.000 guess april 11 2000 H5-CR-N* 40.000 120.000 ff94 CA-CA-HA H5-CR-NC 40.000 120.000 ff94 CA-CA-HA H5-CR-OS 40.000 120.000 std aromatic H5-CR-S 70.000 120.000 guess april 11 2000 N*-CR-N 70.000 120.000 guess Oct 3 2001 N -CR-NA 70.000 120.000 std sp2 carbon mar 9 2001 N -CR-NB 70.000 120.000 std aromatic N -CR-NC 70.000 120.000 guess april 11 2000 N -CR-OS 70.000 120.000 std aromatic N -CR-S 70.000 120.000 std sp2 carbon Sep 4 2003 N*-CR-N* 70.000 120.000 std sp2 carbon Jan 9 2007 N*-CR-N2 70.000 120.000 guess april 11 2000 N*-CR-N3 70.000 120.000 guess april 11 2000 N*-CR-NA 70.000 120.000 guess; 27 august 2009 N*-CR-NB 70.000 120.000 std aromatic N*-CR-NC 70.000 120.000 std aromatic N*-CR-OS 70.000 120.000 std aromatic Dec 4 2000 N*-CR-S 70.000 120.000 std aromatic banyu Oct 2004 H5-CR-N2 50.000 120.000 std sp2; 11 Aug 2005 N2-CR-N2 70.000 120.000 std sp2 C; May 30 2008 N2-CR-NA 70.000 120.000 std sp2; July 19 2005 N2-CR-NB 70.000 120.000 guess april 11 2000 N2-CR-OS 70.000 120.000 guess april 11 2000 N2-CR-S 70.000 120.000 std sp2 C; 18 July 2006 N3-CR-NB 70.000 120.000 guess april 11 2000 N3-CR-OS 70.000 120.000 guess april 11 2000 N3-CR-S 70.000 120.000 guess Jan 15 2002 NA-CR-OS 70.000 120.000 std aromatic NA-CR-S 70.000 120.000 std aromatic NB-CR-NB 189.000 114.200 calc RHF/6-31G(d) NB-CR-NC 70.000 120.000 guess april 11 2000 NB-CR-O2 70.000 120.000 guess Sept 14 2001 NB-CR-OH 70.000 120.000 guess april 11 2000 NB-CR-OS 70.000 120.000 std aromatic NB-CR-S 70.000 120.000 std aromatic NB-CR-SO 70.000 120.000 std sp2 carbon May 17 2001 F -CR-NC 70.000 120.000 std sp2 carbon 28 April 2005 N2-CR-NC 70.000 120.000 std sp2 carbon April 27 2005 N3-CR-NC 70.000 120.000 guess Spet 2 2005 NA-CR-NC 70.000 120.000 std sp2 carbon March 14 2005 NC-CR-NC 70.000 120.000 guess april 11 2000 NC-CR-OS 70.000 120.000 std sp2; 16 May 2005 NC-CR-S 70.000 120.000 std sp2 carbon mar 14 2001 OH-CR-OS 70.000 120.000 std sp2 carbon june 22 2001 OS-CR-OS 70.000 120.000 guess april 11 2000 OS-CR-S 70.000 120.000 guess april 11 2000 S -CR-S 70.000 120.000 std aromatic S -CR-SO 70.000 120.000 std sp2 carbon May 18 2001 BR-CT-BR 70.000 109.500 std CT BR-CT-CA 70.000 109.500 std sp3 carbon mar 13 2001 BR-CT-CM 70.000 109.500 std sp3 carbon Jan 9 2007 BR-CT-CT 70.000 109.500 std sp3 carbon mar 13 2001 BR-CT-CW 70.000 109.500 std CT Aug 31 2009 BR-CT-F 70.000 109.500 std sp3 carbon July 9 2003 BR-CT-H1 50.000 109.500 std sp3 carbon mar 13 2001 BR-CT-H2 50.000 109.500 std CT BR-CT-H3 50.000 109.500 std CT BR-CT-N 70.000 109.500 std CT Aug 31 2009 C -CT-C 70.000 109.500 sp3 carbon C -CT-CA 63.000 108.000 ff94 tuned to flurbi Xray C -CT-CC 70.000 114.000 B0 tuned to a Merck X-ray C -CT-CJ 70.000 109.500 standard CT april 11 2000 C -CT-CL 70.000 109.500 std CT C -CT-CM 70.000 109.500 RHF/6-41G(d,p) Dec 12 1997 C -CT-CR 63.000 110.500 guess C -CT-CW 63.000 112.000 guess C -CT-F 70.000 109.500 guess april 11 2000 C -CT-H2 50.000 109.500 ff94 C-CT-HC C -CT-N* 63.000 110.100 ff94 C-CT-N C -CT-N2 63.000 112.000 ff94 CA-CT-CT cb 8sep97 C -CT-NB 70.000 109.500 guess april 11 2000 C -CT-ND 70.000 109.500 Standard sp3 CT C -CT-OH 50.000 109.500 ff94 CT-CT-OH C -CT-OS 50.000 109.500 ff94 general CT-X C -CT-P 70.000 109.500 std sp3 carbon Dec 4 2000 C -CT-S 50.000 112.000 guess; basis: ff94 CT-CT-S ff94 CT-CT-SH average C -CT-SO 50.000 109.500 sp3 carbon C*-CT-H1 50.000 109.500 guess april 11 2000 C*-CT-N 70.000 109.500 guess april 11 2000 C -CT-C2 70.000 109.500 sp3 carbon C2-CT-C2 70.000 109.500 sp3 carbon April 2005 C2-CT-CA 70.000 109.500 std sp3 carbon May 9 2001 C2-CT-CR 70.000 109.500 std sp3 carbon Sept 3 2004 C2-CT-CT 70.000 109.500 std sp3 carbon mar 13 2001 C2-CT-CW 70.000 109.500 std sp3 carbon Dec 15 2000 C2-CT-F 70.000 109.500 std sp3 carbon Jan 14 2003 C2-CT-H1 50.000 109.500 std sp3 carbon Feb 27 2001 C2-CT-H2 50.000 109.500 sp3 carbon C2-CT-HC 50.000 109.500 std sp3 carbon Dec 15 2000 C2-CT-HP 50.000 109.500 std sp3 carbon Aug 9 2004 C2-CT-N 70.000 109.500 std sp3 carbon Jan 07 2003 C2-CT-N3 70.000 109.500 std sp3 carbon Jan 14 2003 C2-CT-OH 70.000 109.500 sp3 carbon C2-CT-OS 70.000 109.500 sp3 carbon 2 Sept 2004 C2-CT-S 70.000 109.500 std sp3 carbon Feb 27 2001 CA-CT-CA 70.000 113.100 RHF/6-41G(d,p) Dec 12 1997 CA-CT-CC 70.000 109.500 guess april 11 2000 CA-CT-CC 70.000 109.500 std sp3 carbon Oct 26 2004 CA-CT-CJ 70.000 109.500 std sp3 carbon Oct 26 2004 CA-CT-CL 70.000 109.500 guess 25 august 2009 CA-CT-CM 70.000 109.500 CA-CT-CR 70.000 109.500 RHF/6-41G(d,p) Dec 12 1997 CA-CT-CW 70.000 109.500 std Csp3 CA-CT-F 50.000 109.500 guess 1jan1999 CA-CT-H1 50.000 109.500 ff94 CA-CT-HC CA-CT-H2 50.000 109.500 ff94 CA-CT-HC CA-CT-HP 50.000 109.500 guess april 11 2000 CA-CT-N 63.000 112.000 ff94 CA-CT-CT CA-CT-N* 63.000 112.000 ff94 CA-CT-CT CA-CT-N2 70.000 109.500 CA-CT-N3 70.000 109.500 guess april 11 2000 CA-CT-NB 70.000 109.500 guess april 11 2000 CA-CT-NC 70.0 109.5 std sp3 carbon June 14 2007 CA-CT-NJ 70.000 109.500 guess CA-CT-NL 70.000 109.500 guess CA-CT-OH 50.000 109.500 ff94 general CT-X CA-CT-OS 50.000 109.500 ff94 general CT-X CA-CT-P 50.000 109.500 guess 1jan1999 CA-CT-S 50.000 112.000 guess; basis: ff94 CT-CT-S ff94 CT-CT-SH average CA-CT-SH 50.000 109.500 guess jun 13 2000 CA-CT-SO 50.000 109.500 C2-CT-CC 70.000 109.500 std sp3 carbon Oct 26 2004 CC-CT-CC 70.000 109.500 std sp3 carbon Aprl 4 2005 CC-CT-CJ 70.000 109.500 std sp3 carbon Aprl 6 2006 CC-CT-CM 70.000 109.500 guess april 11 2000 CC-CT-CR 70.000 109.500 std sp3 carbon Aprl 4 2005 CC-CT-CW 70.000 109.500 guess jun 28 2000 CC-CT-F 70.000 109.500 guess April 11 2005 CC-CT-H1 50.000 109.500 ff94 CA-CT-HC CC-CT-H2 50.000 109.500 ff94 CA-CT-HC CC-CT-HP 50.000 109.500 std sp3 carbon Dec 6 2000 CC-CT-N 70.000 109.500 guess april 11 2000 CC-CT-N* 70.000 109.500 guess Oct 15 2007 CC-CT-N2 70.000 109.500 guess Nov 18 2008 CC-CT-N3 70.000 109.500 guess april 11 2000 CC-CT-OH 70.000 109.500 guess jun 28 2000 CC-CT-OS 70.000 109.500 guess april 11 2000 CC-CT-S 50.000 114.700 ff94 CT-CT-S CC-CT-SO 70.000 109.500 guess april 11 2000 CJ-CT-CJ 70.000 109.500 std sp3 carbon apr 2 2001 CJ-CT-CR 70.000 109.500 standard sp3 carbon may_19_1999 CJ-CT-CT 70.000 109.500 standard sp3 carbon may_19_1999 CJ-CT-CW 70.000 109.500 standard sp3 carbon Nov_13_2003 CJ-CT-F 70.000 109.500 guess 25 august 2009 CJ-CT-H1 69.011 110.332 by comparison to CJ-CT-HC CJ-CT-H2 69.011 110.332 by comparison to CJ-CT-HC CJ-CT-HC 69.011 110.332 calc RHF/6-31G(d) CJ-CT-HP 69.011 110.332 by comparison to CJ-CT-HC Mar 9 2005 CJ-CT-N 89.151 112.260 by comparison to CJ-CT-CT CJ-CT-N* 89.151 112.260 by comparison to CJ-CT-CT CJ-CT-N2 70.000 109.500 standard sp3 carbon Dec_4_2007 CJ-CT-N3 89.151 112.260 by comparison to CJ-CT-CT CJ-CT-OH 50.000 109.500 from CT-CT-OH CJ-CT-OS 50.000 109.500 from CT-CT-OH CJ-CT-S 50.000 114.700 from CT-C params CJ-CT-SO 70.0 109.5 STDn sp3 carbon Mar 22 2005 CL-CT-CL 70.000 109.500 std CT CL-CT-CM 70.000 109.5 Initial guess july 9 2003 1 CL-CT-CW 70.000 109.5 Initial guess Aug 31 2009 CL-CT-F 70.000 109.500 std CT CL-CT-H1 50.000 109.500 guess CL-CT-H2 50.000 109.500 guess CL-CT-H3 50.000 109.500 guess CL-CT-HP 50.000 109.500 guess Mar 6 2007 CL-CT-N 70.000 109.500 guess Aug 31 2009 CL-CT-N3 70.000 109.500 guess Mar 6 2007 CM-CT-CM 63.000 111.300 ff94 CA-CT-CT; T0 ab initio; arach acid mariat CM-CT-CR 70.000 109.500 guess april 11 2000 CM-CT-CT 63.000 114.000 ff94 CA-CT-CT CM-CT-CT 63.000 114.000 ff94 CA-CT-CT; arach acid mariat CM-CT-CW 70.000 109.500 guess april 11 2000 CM-CT-F 70.000 111.300 guess, R0 from MMFF94 min CM-CT-H1 50.000 109.500 ff94 CA-CT-HC; arach acid mariat CM-CT-H2 50.000 109.500 CM-CT-HP 50.000 109.500 guess april 11 2000 CM-CT-N 63.000 112.000 ff94 CA-CT-CT CM-CT-N* 70.000 109.500 CM-CT-N2 70.000 109.500 CM-CT-N3 70.000 109.500 RHF/6-41G(d,p) Dec 12 1997 CM-CT-NB 70.000 109.500 guess jun 21 2000 CM-CT-OH 70.000 109.500 CM-CT-OS 50.000 109.500 ff94 CT-CT-OS; arach acid mariat CM-CT-S 70.000 109.500 guess april 11 2000 CM-CT-SO 70.000 109.500 guess april 11 2000 CR-CT-CR 70.000 109.500 guess april 11 2000 CR-CT-CT 63.000 113.100 ff94 AA his CR-CT-CW 70.000 109.500 guess april 11 2000 CR-CT-F 70.000 109.500 std sp3 carbon Feb 8 2002 CR-CT-H1 50.000 109.500 by comparision to parm96 data set CR-CT-H2 50.000 109.500 by comparision to parm96 data set CR-CT-HC 50.000 109.500 ff94 AA his CR-CT-HP 50.000 109.500 guess april 11 2000 CR-CT-N 70.000 110.000 by comparision to parm96 data set CR-CT-N* 70.000 109.500 guess July 26 2005 CR-CT-N2 70.000 109.500 guess april 11 2000 CR-CT-N3 70.000 109.500 guess april 11 2000 CR-CT-OH 70.000 109.500 ff94 AA his CR-CT-OS 70.000 109.500 guess april 11 2000 CR-CT-S 70.000 109.500 guess april 11 2000 CR-CT-SO 70.000 109.500 guess april 11 2000 CL-CT-CT 70.000 109.500 std CT CT-CT-CW 63.000 113.100 ff94 AA his CT-CT-F 70.000 111.300 guess CT-CT-I 70.000 109.500 std CT CT-CT-NA 63.000 113.100 ff94 AA his CT-CT-NB 70.000 109.500 guess april 11 2000 CT-CT-ND 70.000 109.500 std sp3 carbon CT-CT-NJ 70.000 109.500 guess CT-CT-P 134.000 113.800 calc at RHF/6-31G* level CT-CT-SO 50.000 109.500 ff94 general CT-X CW-CT-CW 70.000 120.000 guess april 11 2000 CW-CT-F 70.000 111.300 guess CW-CT-H1 50.000 109.500 CW-CT-H2 50.000 109.500 guess april 11 2000 CW-CT-HC 50.000 109.500 ff94 AA his CW-CT-HP 50.000 109.500 guess april 11 2000 CW-CT-N 70.000 109.500 CW-CT-N* 70.000 109.500 guess Oct 15 2007 CW-CT-N3 70.000 109.500 CW-CT-NB 70.000 109.500 guess april 11 2000 CW-CT-OH 70.000 109.500 guess CW-CT-OS 70.000 109.500 CW-CT-P 134.000 113.800 analogy CT-CT-P CW-CT-S 60.000 109.500 CW-CT-SO 60.000 109.500 F -CT-F 70.000 109.500 std CT F -CT-H2 50.000 109.500 std sp3 carbon Feb 7 2002 F -CT-H3 40.000 109.500 by comp. with F-CT-H1 F -CT-HP 40.000 109.500 by comp. with F-CT-H1 May 20 2008 F -CT-N 70.000 109.500 guess Jan 11 2008 F -CT-N* 70.000 109.500 guess July 31 2007 F -CT-N3 70.000 109.500 guess april 11 2000 F -CT-OH 50.000 109.500 F -CT-OS 50.000 109.500 F -CT-P 148.000 113.600 calc at RHF/6-31G* level F -CT-S 70.000 109.500 guess Feb 15 2005 F -CT-SO 70.000 109.500 guess april 11 2000 H1-CT-N3 65.000 115.000 RHF/6-41G(d,p) Dec 12 1997 H1-CT-NB 50.000 109.500 guess april 11 2000 H1-CT-ND 70.000 111.400 calc B3PW91/6-31+G** Jan 30 2002 H1-CT-NL 50.000 109.500 guess H1-CT-P 70.000 111.600 H1-CT-SO 50.000 109.500 ff94 general CT-X H2-CT-N 40.000 109.500 sp3 carbon H2-CT-N2 50.000 109.500 guess april 11 2000 H2-CT-N3 50.000 109.500 guess april 11 2000 H2-CT-NB 50.000 109.500 guess april 11 2000 H2-CT-OH 50.000 109.500 ff94 CA-CT-HC; thioacetal tet int. H2-CT-S 50.000 109.500 ff94 CA-CT-HC; thioacetal tet int. H2-CT-SO 40.000 109.500 sp3 carbon H3-CT-N 40.000 109.500 sp3 carbon H3-CT-N3 50.000 109.500 guess april 11 2000 H3-CT-OS 50.000 109.500 H3-CT-S 50.000 109.500 guess april 11 2000 H3-CT-SO 40.000 109.500 sp3 carbon HC-CT-N* 40.000 109.500 sp3 carbon HC-CT-OS 40.000 109.500 sp3 carbon June 25 2010 HC-CT-P 70.000 111.600 calc at B3PW91/6-31G(d) HC-CT-S 50.000 109.500 std sp3 carbon Mar 6 2001 HP-CT-N 50.000 109.500 guess jun 21 2000 HP-CT-N* 50.000 109.500 guess Jan 13 2009 HP-CT-N2 50.000 109.500 guess april 11 2000 HP-CT-NB 50.000 109.500 guess april 11 2000 HP-CT-NC 50.0 109.5 std sp3 carbon June 14 2007 HP-CT-OH 50.000 109.500 guess april 11 2000 HP-CT-OS 50.000 109.500 guess jun 28 2000 HP-CT-S 70.000 109.500 std sp3 carbon apr 2 2001 HP-CT-SO 50.000 109.500 guess april 11 2000 H1-CT-I 50.000 109.500 std CT HC-CT-I 50.000 109.500 std CT I -CT-I 70.000 109.500 std CT N -CT-N 63.000 112.000 by comparision to N-CT-CA N -CT-N3 70.000 109.500 guess april 11 2000 N -CT-NB 70.000 109.500 guess april 11 2000 N -CT-OH 70.000 109.500 N -CT-OS 70.000 109.500 N -CT-P 70.000 111.600 N -CT-S 50.000 114.700 RHF/6-41G(d,p) Dec 12 1997 N -CT-SO 50.000 109.500 sp3 carbon N*-CT-N 70.000 109.500 std sp3 carbon Apr 04 2008 N*-CT-N* 70.000 109.500 std sp3 carbon Jul 26 2005 N*-CT-N2 70.000 109.500 std sp3 carbon Mar 10 2008 N*-CT-N3 70.000 109.500 std sp3 carbon Feb 2 2006 N*-CT-OH 70.000 109.500 std sp3 carbon Sep 14 2009 N*-CT-P 70.000 109.500 std sp3 carbon Feb 14 2001 N*-CT-S 70.000 109.500 std sp3 carbon mar 28 2001 N*-CT-SO 70.000 109.500 guess jun 28 2000 N2-CT-N2 70.000 109.500 sp3 carbon 8 July 2003 N2-CT-N3 70.000 109.500 sp3 carbon 2 June 2005 N2-CT-OS 70.000 109.500 guess april 11 2000 N2-CT-S 70.000 109.500 guess april 11 2000 N3-CT-N3 70.000 109.500 std sp3 carbon Jan 15 2001 N3-CT-NB 70.000 109.500 guess april 11 2000 N3-CT-OH 70.000 109.500 guess Aug 7 2000 N3-CT-OS 70.000 109.500 guess april 11 2000 N3-CT-S 70.000 109.500 guess april 11 2000 N3-CT-SO 70.000 109.500 guess april 11 2000 NB-CT-NB 70.000 109.500 guess april 11 2000 NB-CT-OS 70.000 109.500 guess jun 21 2000 NB-CT-SO 70.000 109.500 std sp3 carbon Sept 14 2001 NJ-CT-NJ 70.000 120.000 guess OH-CT-OH 70.000 109.500 OH-CT-OS 70.000 109.500 OH-CT-P 70.000 109.500 jan 2006 guess OH-CT-S 50.000 114.700 ff94 CT-CT-S ; thioacetal tet int. OH-CT-SH 70.000 109.500 guess april 11 2000 OS-CT-OS 70.000 109.500 guess april 11 2000 OS-CT-P 70.000 109.500 std sp3 carbon Dec 5 2000 OS-CT-S 70.000 109.500 guess april 11 2000 OS-CT-SO 70.000 109.500 std sp3 carbon Jan 29 2001 S -CT-S 70.000 109.500 guess jun 21 2000 S -CT-SO 70.000 109.500 std sp3 carbon Feb 21 2001 BR-CW-CC 70.000 125.000 BR-CW-N* 70.000 120.000 std sp2 carbon Feb 17 2005 BR-CW-S 70.000 120.000 std sp2 carbon Dec 10 2003 C -CW-CA 70.000 120.000 guess april 11 2000 C -CW-CC 70.000 120.000 std aromatic C -CW-CM 70.000 120.000 std sp2 carbon apr 20 2001 C -CW-CR 70.000 120.000 guess april 11 2000 C -CW-CT 70.000 120.000 guess april 11 2000 C -CW-CW 70.000 120.000 guess april 11 2000 C -CW-HA 50.000 120.000 guess april 11 2000 C -CW-N 70.000 120.000 std aromatic May 19 2006 C -CW-N* 70.000 120.000 std aromatic C -CW-N2 70.000 120.000 std aromatic C -CW-NA 70.000 120.000 std aromatic C -CW-NC 70.000 120.000 std sp2 carbon apr 24 2001 C -CW-OS 70.000 120.000 guess april 11 2000 C -CW-S 70.000 120.000 guess april 11 2000 C2-CW-CC 70.000 120.000 std sp2 carbon Dec 21 2000 C2-CW-N* 70.000 120.000 std sp2 carbon Dec 21 2000 C2-CW-NA 70.000 120.000 std sp2 carbon mar 13 2001 C2-CW-OS 70.000 120.000 std sp2 carbon April 1 2003. C2-CW-S 70.000 120.000 std sp2 carbon July 18 2002 CA-CW-CB 70.000 120.000 std aromatic Nov 3 2008 CA-CW-CC 70.000 120.000 std aromatic CA-CW-CR 70.000 120.000 std sp2 carbon; 3 June 2005 CA-CW-CW 70.000 120.000 std sp2 carbon; Nov 24 2006 CA-CW-N 70.000 120.000 guess april 11 2000 CA-CW-N* 70.000 120.000 guess april 11 2000 CA-CW-N2 70.000 120.000 guess Jan 9 2008 CA-CW-NA 70.000 120.000 std aromatic CA-CW-NB 70.000 120.000 std aromatic: Nov 24 2006 CA-CW-OS 70.000 120.000 guess april 11 2000 CA-CW-S 70.000 120.000 std sp2 carbon Feb 13 2001 CA-CW-SO 70.000 120.000 std sp2 carbon May 17 2001 CB-CW-CC 70.000 120.000 std sp2 carbon Jan 9 2007 CB-CW-CW 70.000 120.000 std sp2 carbon Nov 3 2008 CB-CW-HA 50.000 120.000 guess Mar 27 2009 CB-CW-NA 70.000 120.000 std sp2 carbon Jan 9 2007 CC-CW-CC 70.000 120.000 guess april 11 2000 CC-CW-CL 70.000 120.000 std sp2 carbon 1 April 2003. CC-CW-CM 70.000 120.000 std sp2 carbon mar 13 2001 CC-CW-CP 70.000 120.000 std sp2; 19 May 2005 CC-CW-CR 70.000 125.000 CC-CW-CT 70.000 120.000 std aromatic CC-CW-CW 70.000 125.000 CC-CW-F 70.000 120.000 std sp2 carbon Nov 25 2004 CC-CW-HA 50.000 120.000 guess april 11 2000 CC-CW-N 70.000 120.000 guess april 11 2000 CC-CW-N* 70.000 125.000 CC-CW-N2 70.000 120.000 std aromatic CC-CW-N3 70.000 120.000 guess april 11 2000 CC-CW-NB 70.000 125.000 CC-CW-NC 70.000 120.000 std sp2 carbon apr 24 2001 CC-CW-O2 70.000 120.000 std sp2 carbon Sept 14 2001 CC-CW-OS 70.000 125.000 CC-CW-S 70.000 125.000 CC-CW-SO 70.000 125.000 CL-CW-NA 70.000 120.000 std sp2 carbon Dec 6 2005 CL-CW-OS 70.000 120.000 std sp2 carbon 1 April 2003. CM-CW-NA 70.000 120.000 std sp2 carbon mar 13 2001 CM-CW-OS 70.000 120.000 std sp2 carbon May 11 2001 CM-CW-S 70.000 120.000 std sp2 carbon May 11 2001 CP-CW-H4 40.000 120.000 ff94 C*-CW-H4 CP-CW-S 70.000 120.000 std aromatic CR-CW-CR 70.000 120.000 guess april 11 2000 CR-CW-CW 70.000 120.000 std aromatic CR-CW-H4 50.000 120.000 std aromatic CR-CW-N 70.000 120.000 std aromatic Sept 17 2010 CR-CW-N* 70.000 120.000 guess april 11 2000 CR-CW-NA 70.000 120.000 std aromatic CR-CW-NB 70.000 120.000 std aromatic CR-CW-OS 70.000 120.000 guess april 11 2000 CR-CW-S 70.000 120.000 guess april 11 2000 CT-CW-N 70.000 120.000 guess april 11 2000 CT-CW-N* 70.000 125.000 ff94 CT-C*-CW CT-CW-N2 70.000 120.000 guess June 29 2007 CT-CW-NA 70.000 120.000 std aromatic CT-CW-OS 70.000 120.000 std aromatic CT-CW-S 70.000 120.000 CW-CW-CW 70.000 120.000 std sp2 carbon Feb 20 2001 CW-CW-H4 50.000 120.000 std sp2 carbon Nov 24 2006 D CW-CW-HA 50.000 120.000 std sp2 carbon Feb 20 2001 CW-CW-N 70.000 120.000 std sp2 carbon Sept 18 2009 CW-CW-N* 70.000 120.000 std sp2 carbon Oct 3 2001 CW-CW-NA 70.000 120.000 guess april 11 2000 CW-CW-NB 70.000 120.000 std sp2 carbon Feb 20 2001 CW-CW-OS 70.000 120.000 guess april 11 2000 CW-CW-S 70.000 120.000 std aromatic F -CW-N* 70.000 120.000 std sp2 carbon, Feb 17 2005 F -CW-S 70.000 120.000 std sp2 carbon, Nov 25 2004 H4-CW-N 70.000 120.000 guess april 11 2000 H4-CW-N* 40.000 120.000 std aromatic H4-CW-NB 70.000 120.000 std aromatic Nov 24 2006 H4-CW-OS 40.000 120.000 std aromatic H4-CW-S 40.000 120.000 std aromatic N*-CW-N 70.000 120.000 std sp2 aromatic Sept 18 2009 N -CW-N2 70.000 120.000 std sp2 aromatic Oct 31 2007 N -CW-NC 70.000 120.000 std sp2 aromatic Jan 9 2007 N -CW-OS 70.000 120.000 guess april 11 2000 N -CW-S 70.000 120.000 std sp2 aromatic Feb 2 2004 N*-CW-N2 70.000 120.000 std aromatic N*-CW-NA 70.000 120.000 std sp2 carbon Feb 20 2001 N*-CW-NC 70.000 120.000 std sp2 carbon Jan 9 2007 N*-CW-OS 70.000 120.000 std sp2 carbon feb 20 2001 N*-CW-S 70.000 120.000 std sp2 carbon Feb 13 2001 H4-CW-N2 50.000 120.000 guess; 3 June 2005 N2-CW-N2 70.000 120.000 std sp2 carbon; May 14 2008 N2-CW-NA 70.000 120.000 std sp2 carbon; July 4 2005 N2-CW-OS 70.000 120.000 guess; July 29 2005 N2-CW-S 70.000 120.000 std sp2 carbon 4 sep 2001 N3-CW-NA 70.000 120.000 guess april 11 2000 N3-CW-OS 70.000 120.000 guess april 11 2000 N3-CW-S 70.000 120.000 guess sept 26 2003 N -CW-NA 70.000 120.000 std sp2; 16 May 2005 NA-CW-NA 70.000 120.000 std sp2; 11 May 2010 NA-CW-NB 70.000 120.000 std aromatic NA-CW-NC 70.000 120.000 std aromatic Jan 9 2007 NA-CW-OS 70.000 108.000 NA-CW-S 70.000 120.000 guess nov29 2000 NA-CW-SO 70.000 120.000 guess std sp2 Sep 16 2003 NB-CW-OS 70.000 120.000 std aromatic NC-CW-OS 70.000 120.000 std sp2 carbon apr 24 2001 O2-CW-OS 70.000 120.000 guess Sept 14 2001 OS-CW-OS 70.000 120.000 guess april 11 2000 OS-CW-S 70.000 120.000 std aromatic S -CW-S 70.000 120.000 guess april 11 2000 S -CW-SO 70.000 120.000 std sp2 carbon apr 24 2001 C -N -C 70.000 120.000 sp2 nitrogen C -N -CA 70.000 121.900 ff94 C-N-CT cb 6jan97 C -N -CB 70.000 120.000 sp2 nitrogen aug 29 2003 C -N -CC 70.000 121.900 ff94 C-N-CT cb 6jan97 C -N -CJ 50.000 121.900 from C-N-CT C -N -CM 70.000 120.000 guess april 11 2000 C -N -CP 70.000 120.000 guess nov 2 2005 C -N -CR 70.000 120.000 std aromatic C -N -CW 70.000 120.000 guess april 11 2000 C -N -N 70.000 121.500 from RHF/6-31G(d) opt estimated force constant april 11 2000 C -N -N2 70.000 120.000 guess June 29 2007 C -N -N3 70.000 120.000 guess april 11 2000 C -N -NA 70.000 120.000 guess Apr 9 2009 C -N -NB 70.000 120.000 guess jun 21 2000 C -N -NC 70.000 120.000 guess april 11 2000 C -N -O2 70.000 120.000 guess april 11 2000 C -N -OS 70.000 120.000 guess april 11 2000 C -N -S 70.000 116.000 RHF/6-31G(d) Mar 6 2007 C -N -SO 70.000 113.000 guess april 11 2000 CA-N -CA 70.000 120.000 guess jun 28 2000 CA-N -CB 70.000 120.000 sp2 n; 27 april 2006 CA-N -CC 70.000 120.000 std sp2 nitrogen May 8 2001 CA-N -CJ 70.000 120.000 std sp2 nitrogen Oct 20 2004 CA-N -CM 70.000 120.000 guess april 11 2000 CA-N -CR 70.000 120.000 guess april 11 2000 CA-N -CT 70.000 121.900 ff94 C-N-CT cb 6jan97 CA-N -CW 70.000 120.000 guess april 11 2000 CA-N -H 50.000 120.000 amidopyridine, ff94 C-N-H CA-N -N2 70.000 120.000 guess June 29 2007 CA-N -N3 70.000 120.000 guess jun 28 2000 CA-N -NB 70.000 120.000 guess june 29 2007 CA-N -NC 70.000 120.000 guess jun 28 2000 CB-N -CR 70.000 120.000 std sp2 Nitrogen Jan 9 2008 CB-N -CT 70.000 120.000 std sp2 Nitrogen Mar 8 2004 CB-N -CW 70.000 120.000 std sp2 Nitrogen May 19 2006 CB-N -H 50.000 120.000 guess aug 29 2003 CB-N -O2 70.000 120.000 std sp2 Nitrogen Oct 14 2008 CC-N -CC 70.000 120.000 guess July 23 2010 CC-N -CT 70.000 120.000 guess april 11 2000 CC-N -CT 70.000 120.000 guess april 11 2000 CC-N -CW 70.000 120.000 std sp2 nitrogen May 8 2001 CC-N -H 50.000 120.000 ff94 C-N-H CJ-N -CJ 70.000 120.000 std sp2 nitrogen Sept 27 2005; CJ-N -CT 70.000 120.000 std sp2 nitrogen Oct 20 2004 CJ-N -H 50.000 118.040 from CT-N-H CM-N -CM 70.000 120.000 std sp2 nitrogen apr 24 2001 CM-N -CT 70.000 120.000 guess april 11 2000 CM-N -H 50.000 120.000 guess april 11 2000 CM-N -N 70.000 120.000 std sp2 nitrogen apr 20 2001 CM-N -NC 70.000 120.000 guess jun 28 2000 CP-N -H 70.000 120.000 guess Nov 2 2005 CR-N -CT 70.000 120.000 guess april 11 2000 CR-N -CW 70.000 120.000 guess Feb 1 2010 CR-N -H 50.000 120.000 ff94 C-N-H CR-N -S 70.000 120.000 guess Sept 4 2003 CT-N -CW 70.000 120.000 guess april 11 2000 CT-N -N 70.000 115.600 from RHF/6-31G(d) opt estimated force constant april 11 2000 CT-N -N2 70.000 120.000 guess June 29 2007 CT-N -N3 70.000 120.000 guess april 11 2000 CT-N -NA 70.000 120.000 guess Apr 9 2009 CT-N -NB 70.000 120.000 guess jun 21 2000 CT-N -NC 70.000 120.000 guess april 11 2000 CT-N -O2 70.000 120.000 guess april 11 2000 CT-N -OS 70.000 120.000 guess april 11 2000 CT-N -S 70.000 120.000 RHF/6-31G(d) Mar 6 2007 CW-N -CW 70.000 120.000 guess May 19 2006 CW-N -H 50.000 120.000 guess april 11 2000 H -N -N 50.000 120.000 guess april 11 2000 H -N -NB 50.000 120.000 guess Jan 9 2007 H -N -NC 50.000 120.000 guess Oct 23 2006 H -N -OS 70.000 120.000 guess april 11 2000 H -N -N3 70.000 120.000 guess June 25 2009 C -N*-CA 70.000 120.000 ff94 std aromatic C -N*-CR 70.000 120.000 ff94 CN-NA-CW C*-N*-CT 70.000 120.000 RHF/6-31G(d) Mar 7 2007 C*-N*-CW 70.000 120.000 RHF put it at 115 but it is in a ring use std sp2 nitrogen CA-N*-CA 70.000 120.000 CA-N*-CB 70.000 120.000 guess april 11 2000 CA-N*-CR 70.000 120.000 guess april 11 2000 CA-N*-CT 70.000 120.000 ff94 std aromatic CA-N*-CW 70.000 120.000 guess april 11 2000 CA-N*-H 50.000 120.000 sp2 nitrogen CA-N*-NB 70.000 120.000 guess april 11 2000 CB-N*-CJ 70.000 120.000 guess June 29 2007 CB-N*-CM 70.000 120.000 ff94 std aromatic CB-N*-CR 70.000 120.000 std sp2 nitrogen Mar 7 2001 CB-N*-CT 70.000 125.800 ff94 CB-N*-CT CB-N*-CW 70.000 120.000 ff94 std aromatic CB-N*-NB 70.000 120.000 std aromatic CC-N*-CR 70.000 120.000 std aromatic Jan 9 2007 CC-N*-CT 70.000 120.000 std aromatic July 14 2008 CC-N*-CW 70.000 120.000 std aromatic Jan 9 2007 CC-N*-NB 70.000 120.000 std aromatic July 14 2008 CJ-N*-CR 70.000 120.000 guess June 29 2007 CJ-N*-CW 70.000 126.000 calc B3LYP/6-31G(d,p) Apr 24 2008 CM-N*-CR 70.000 120.000 guess april 11 2000 CM-N*-CW 70.000 120.000 ff94 std aromatic CM-N*-NB 70.000 120.000 guess april 11 2000 CR-N*-CR 70.000 120.000 guess april 11 2000 CR-N*-CT 70.000 125.800 ff94 CB-N*-CT CR-N*-CW 70.000 120.000 std aromatic CR-N*-NB 70.000 120.000 guess april 11 2000 CR-N*-NC 70.000 120.000 guess april 11 2000 CR-N*-OS 70.000 120.000 guess april 11 2000 CT-N*-CW 70.000 125.000 ff94 CT-C*-CW CT-N*-CW 70.000 125.000 ff94 CT-C*-CW CT-N*-H 50.000 120.000 sp2 nitrogen CT-N*-NB 70.000 120.000 ff94 std aromatic CW-N*-CW 70.000 120.000 std aromatic CW-N*-NB 70.000 120.000 std aromatic CW-N*-NC 70.000 120.000 std aromatic CW-N*-OS 70.000 120.000 guess april 11 2000 NB-N*-NB 70.000 120.000 std sp2 nitrogen; 25 April 2005 NB-N*-NC 70.000 120.000 guess may 4 2000 C -N2-C 70.000 120.000 std sp2; 22 April 2005 C -N2-CW 70.000 120.000 sp2 N; 3 June 2005 C -N2-H 35.000 120.000 sp2 N (like parm94 ARG), 30 Sept 2004 C -N2-CA 70.000 120.000 sp2 N; 15 April 2005 CA-N2-CA 70.000 120.000 CA-N2-CB 70.000 120.000 sp2 N; 27 April 2006 CA-N2-CC 70.000 120.000 std sp2 atom March 25 2004 CA-N2-CJ 70.000 116.000 from fit to rhf/6-31G* June 29 2007 CA-N2-CM 70.000 120.000 CA-N2-CR 70.000 120.000 guess april 11 2000 CA-N2-CW 70.000 120.000 guess april 4 2005 CA-N2-N 70.000 120.000 std sp2; June 29 2007 CA-N2-NB 70.000 120.000 std sp2; 11 Aug 2005 CA-N2-O2 70.000 117.700 from fit to rhf/6-31G* from T.Halgren 1/26/99 CA-N2-SO 70.000 120.000 CB-N2-CR 70.000 120.000 guess Mar 6 2007 CC-N2-CC 70.000 120.000 std sp2 June 29 2007 CC-N2-CR 70.000 120.000 std sp2 nitrogen; May 15 2008 CC-N2-CT 70.000 120.000 std sp2 CC-N2-CW 70.000 120.000 std sp2 nitrogen; May 15 2008 CC-N2-H 50.000 120.000 std sp2 CC-N2-N 70.000 120.000 std sp2 June 29 2007 CM-N2-CT 70.000 120.000 ff94 CB-N*-CT cb 8sep97 CM-N2-H 50.000 120.000 ff94 CW-NA-H cb 8sep97 C -N2-CR 70.000 120.000 std sp2 nitrogen; Oct 5 2005 CM-N2-CR 70.000 120.000 std sp2 nitrogen; Oct 5 2005 CR-N2-CR 70.000 120.000 std sp2 nitrogen; July 4 2005 CR-N2-CT 70.000 120.000 CR-N2-CW 70.000 120.000 std sp2 nitrogen; July 4 2005 CR-N2-H 50.000 120.000 guess april 11 2000 CR-N2-NB 70.000 120.000 std sp2; 11 Aug 2005 C -N2-CT 70.000 120.000 std sp2, Sept 30 2004 CT-N2-CT 70.000 120.000 CT-N2-CW 70.000 120.000 std sp2 CT-N2-O2 70.000 120.000 guess april 11 2000 CT-N2-SO 70.000 120.000 CW-N2-CW 70.000 120.000 std sp2 nitrogen; 3 June 2005 CW-N2-H 50.000 120.000 ff94 CW-NA-H cb 8sep97 CW-N2-NB 70.000 120.000 June 29 2007 H -N2-SO 70.000 120.000 O2-N2-O2 70.000 124.500 from fit to rhf/6-31G* from T.Halgren 1/26/99 C -N3-CT 70.000 109.500 CA-N3-CA 70.000 109.500 guess april 11 2000 CA-N3-CC 70.000 109.500 guess april 11 2000 CA-N3-CR 70.000 109.500 guess april 11 2000 CA-N3-CT 70.000 109.500 guess april 11 2000 CA-N3-CW 70.000 109.500 guess april 11 2000 CA-N3-H 50.000 109.500 guess april 11 2000 CA-N3-SO 78.000 117.000 similar to CT-N3-SO RHF/6-41G(d,p) Dec 12 1997 CC-N3-CT 70.000 109.500 guess april 11 2000 CC-N3-H 50.000 109.500 guess april 11 2000 CJ-N3-CJ 106.940 118.749 from CJ-CJ-CJ april 11 2000 CJ-N3-CT 70.000 109.500 guess april 11 2000 CJ-N3-H 63.445 117.277 from CJ-CJ-HC april 11 2000 CJ-N3-SO 70.000 109.500 guess april 11 2000 CR-N3-CT 70.000 109.500 guess april 11 2000 CR-N3-H 50.000 109.500 guess april 11 2000 CT-N3-CT 115.000 110.000 CT-N3-CW 70.000 109.500 guess april 11 2000 CT-N3-N 70.000 110.000 guess april 11 2000 CT-N3-N3 1106.89 114.75 Calc MP2/6-31G(d,p) Jan 9 2008 CT-N3-O2 70.000 109.500 guess Mar 6 2007 CT-N3-SO 78.000 117.000 RHF/6-41G(d,p) Dec 12 1997 CW-N3-H 50.000 109.500 guess april 11 2000 H -N3-N3 200.000 109.500 H -N3-SO 85.000 111.000 RHF/6-41G(d,p) Dec 12 1997 N3-N3-SO 70.000 109.500 std sp3 nitrogen Sept 14 2001 NB-N3-SO 70.000 109.500 Stn. sp3 nitrogen Sept 14 2001 CA-NA-CA 70.000 120.000 std aromatic CA-NA-CB 70.000 120.000 std aromatic CA-NA-CC 70.000 120.000 std aromatic CA-NA-CP 70.000 120.000 std aromatic CA-NA-CR 70.000 120.000 std aromatic CA-NA-CW 70.000 120.000 CB-NA-CB 70.000 120.000 std sp2 nitrogen; 4 May 2005 CB-NA-CR 70.000 120.000 std aromatic CB-NA-CW 70.000 120.000 std aromatic CB-NA-H 50.000 123.100 indole, ff94 CN-NA-H CB-NA-NB 70.000 120.000 std sp2 carbon aug 29 2003 CC-NA-CC 70.000 120.000 std sp2 nitrogen; 3 June 2005 CC-NA-CW 70.000 120.000 std sp2 carbon Feb 20 2001 CC-NA-N 70.000 120.000 std sp2 nitrogen Apr 9 2009 CC-NA-NB 70.000 120.000 sp2 nitrogen guess; 14 July 2005 CR-NA-CR 70.000 120.000 guess april 11 2000 CR-NA-NB 70.000 120.000 std aromatic CR-NA-NC 70.000 120.000 std aromatic CW-NA-CW 70.000 120.000 std aromatic CW-NA-H 50.000 123.100 indole, ff94 CW-NA-H CW-NA-N 70.000 120.000 std sp2 aromatic 9 April 2009 CW-NA-NB 70.000 120.000 std sp2 aromatic 2 April 2003 CP-NA-H 50.000 120.000 std sp2 center 13 April 2005 H -NA-N 50.000 120.000 std aromatic H -NA-NB 50.000 120.000 std aromatic NB-NA-NB 70.000 120.000 guess april 11 2000 H -NA-NC 50.000 120.000 std sp2 center C -NB-C 70.000 120.000 guess May 20 2008 C -NB-CC 70.000 120.000 guess June 29 2007 C -NB-CM 70.000 120.000 guess april 11 2000 C -NB-CR 70.000 120.000 guess april 11 2000 C -NB-CT 70.000 120.000 std sp2 nitrogen june 8 2001 (checked at B3LYP/6-31G(d)) C -NB-CW 70.000 120.000 std sp2 nitrogen Mar 6 2007 C -NB-H 50.000 110.000 R0 from BP86/tzp(DeFT) thioimidate C -NB-N 70.000 120.000 std sp2 nitrogen guess; June 29 2007 C -NB-NB 70.000 120.000 guess april 11 2000 C -NB-OS 70.000 120.000 std sp2 nitrogen guess; 2 June 2005 C*-NB-SO 40.000 120.000 RHF/6-31G(d) Mar 7 2007 CA-NB-CC 70.000 120.000 CA-NB-CR 70.000 120.000 guess april 11 2000 CA-NB-H 50.000 120.000 std sp2 center; 15 April 2005 CA-NB-NB 70.000 120.000 guess april 11 2000 CB-NB-CR 70.000 120.000 std aromatic CB-NB-H 50.000 120.000 std sp2 N; 19 July 2005 CB-NB-NB 70.000 120.000 std aromatic CC-NB-CT 70.000 120.000 guess april 11 2000 CC-NB-H 50.000 120.000 guess april 11 2000 CC-NB-N 70.000 120.000 std aromatic June 29 2007 CC-NB-NB 70.000 120.000 std aromatic CC-NB-OS 70.000 120.000 std aromatic CC-NB-S 70.000 120.000 std aromatic CM-NB-CM 70.000 115.000 from RHF/6-31G(d) opt estimated force constant april 11 2000 CM-NB-CR 70.000 120.000 guess april 11 2000 CM-NB-CT 70.000 120.000 guess april 11 2000 CM-NB-NB 70.000 120.000 guess april 11 2000 CR-NB-CR 70.000 120.000 std aromatic CR-NB-CT 70.000 120.000 guess april 11 2000 CR-NB-CW 70.000 120.000 std aromatic CR-NB-H 50.000 120.000 guess april 11 2000 CR-NB-N 70.000 120.000 guess jun 21 2000 CR-NB-N* 70.000 120.000 std sp2 center; 25 April 2005 CR-NB-N2 70.0 120.000 std sp2 nitrogen June 14 2007 CR-NB-NA 70.000 120.000 guess april 11 2000 CR-NB-NB 70.000 120.000 std aromatic CR-NB-OS 70.000 120.000 std aromatic CR-NB-S 70.000 120.000 RHF/6-31G(d) opt geom april 11 2000 CR-NB-SO 70.000 120.000 std aromatic CT-NB-NB 70.000 120.000 guess april 11 2000 CW-NB-NB 70.000 120.000 guess Mar 6 2007 CW-NB-OS 70.000 120.000 guess Nov 24 2006 N*-NB-NB 70.000 120.000 std aromati N2-NB-NB 70.000 120.000 std sp2; 11 Aug 2005 N3-NB-NB 70.000 120.000 guess Sept 14 2001 NA-NB-NB 70.000 120.000 std aromatic NB-NB-NB 70.000 120.000 std aromatic NB-NB-OS 70.000 120.000 guess april 11 2000 NB-NB-SO 70.000 120.000 std sp2 nitrogen Sept 14 2001 C -NC-CB 70.000 120.000 guess april 11 2000 C -NC-CR 70.000 120.000 guess Aug 27 2001 CA-NC-CA 70.000 120.000 std aromatic CA-NC-CC 70.000 120.000 std aromatic CA-NC-CP 70.000 120.000 std aromatic CA-NC-CR 70.000 120.000 guess april 11 2000 CA-NC-CT 70.0 120.000 std sp2 nitrogen June 14 2007 CA-NC-CW 70.000 120.000 std sp2 nitrogen apr 24 2001 CA-NC-H 50.000 120.000 std aromatic (for protonated pyridine) CA-NC-N 70.000 120.000 guess april 11 2000 CA-NC-N* 70.000 120.000 guess may 4 2000 CA-NC-NA 70.000 120.000 std sp2 nitrogen; CA-NC-NC 70.000 120.000 std sp2 nitrogen; 15 Nov 2005 CA-NC-O2 70.000 120.000 std sp2 nitrogen aug 29 2003 CA-NC-OS 70.000 120.000 std sp2 nitrogen apr 2 2001 CB-NC-CP 70.000 120.000 guess Aug 7 2000 CB-NC-CR 70.000 120.000 std aromatic CB-NC-CW 70.000 120.000 std aromatic July 14 2008 CB-NC-NC 70.000 120.000 std sp2 nitrogen 6 April 2005 CC-NC-CR 70.000 120.000 std aromatic CP-NC-CP 70.000 120.000 guess Jan 9 2007 CP-NC-CR 70.000 120.000 guess may 4 2000 CP-NC-N 70.000 120.000 guess Aug 30 2010 CP-NC-OS 70.000 120.000 guess nov 14 2003 CR-NC-CR 70.000 120.000 guess april 11 2000 CR-NC-H 50.000 120.000 guess april 03 2006 CR-NC-N 70.000 120.000 guess april 11 2000 CR-NC-N* 70.000 120.000 guess april 11 2000 CR-NC-NA 70.000 120.000 std aromatic CR-NC-NC 70.000 120.000 guess april 11 2000 C -ND-CT 25.000 115.000 Temp fit to MP2 like behavour Jan 16 2002 CA-ND-CA 25.000 115.000 Temp fit to MP2 like behavour Jan 16 2002 CA-ND-CC 25.000 115.000 Temp fit to MP2 like behavour Jan 16 2002 CA-ND-CR 25.000 115.000 Temp fit to MP2 like behavour Jan 16 2002 CA-ND-CT 25.000 115.000 Temp fit to MP2 like behavour Jan 16 2002 CA-ND-CW 25.000 115.000 Temp fit to MP2 like behavour Jan 16 2002 CA-ND-H 25.000 115.000 Temp fit to MP2 like behavour Jan 16 2002 CC-ND-CT 25.000 115.000 Temp fit to MP2 like behavour Jan 16 2002 CC-ND-H 25.000 115.000 Temp fit to MP2 like behavour Jan 16 2002 CR-ND-CT 25.000 115.000 Temp fit to MP2 like behavour Jan 16 2002 CR-ND-H 25.000 115.000 Temp fit to MP2 like behavour Jan 16 2002 CT-ND-CT 25.000 115.000 Temp fit to MP2 like behavour Jan 16 2002 CT-ND-CW 25.000 115.000 Temp fit to MP2 like behavour Jan 16 2002 CT-ND-N 25.000 110.000 Temp fit to MP2 like behavour Jan 16 2002 CW-ND-H 25.000 115.000 Temp fit to MP2 like behavour Jan 16 2002 CT-NJ-NJ 70.000 120.000 guess CA-NL-NL 70.000 180.000 guess CT-NL-NL 70.000 180.000 guess NL-NL-NL 70.000 180.000 guess C -OH-HX 35.0 113.000 Same as parm94_simmerling C -OH-HO. 28 Sept 2004 (HX is like HO but avoid electrostatic singularities in ketal and aminal because it has a small Lennard Jones volume) CA-OH-HO 40.000 113.000 ff94 C-OH-HO CA-OH-HX 40.000 113.000 Analog to CA-OH-HO, 28 Sept 2004 (HX is like HO but avoid electrostatic singularities in ketal and aminal because it has a small Lennard Jones volume) CJ-OH-HO 70.000 107.500 calc RHF/6-311G(d) Dec 1 2004 CM-OH-HO 50.000 109.500 std sp3 oxygen Dec 15 2000 CM-OH-HX 50.000 109.500 Analog to CM-OH-HO, 28 Sept 2004 (HX is like HO but avoid electrostatic singularities in ketal and aminal because it has a small Lennard Jones volume) CR-OH-HO 50.000 120.000 guess april 11 2000 CR-OH-HX 50.000 120.000 Analog to CR-OH-HO, 28 Sept 2004 (HX is like HO but avoid electrostatic singularities in ketal and aminal because it has a small Lennard Jones volume) CT-OH-HX 55.0 108.50 Same as CT-OH-HO parm94_simmerling, 28 Sept 2004. HO-OH-HO 55.0 108.50 Same as CT-OH-HO parm94_simmerling, for Cationic OH group Oct 3 2009 HX-OH-P 45.0 108.50 Same as HO-OH-P parm94_simmerling, 28 Sept 2004 HX-OP-HX 35.0 109.50 From B3LYP(eps=80) calc on H3O+. Mar2008 C -OS-C 70.000 120.000 guess april 11 2000 C -OS-CA 70.000 120.000 guess april 11 2000 C -OS-CB 70.000 120.000 guess june 3 2003 C -OS-CT 46.500 113.000 ff94 CA-OS-CT C -OS-CW 70.000 120.000 guess april 11 2000 C -OS-NB 70.000 120.000 guess april 11 2000 C -OS-P 70.000 127.000 RHF/6-31G(d,p) opt Sept 11 2009 C -OS-SO 70.000 120.000 guess april 11 2000 C*-OS-CT 46.500 113.000 analogy CA-OS-CT ** Gro, JACS,V112,4165('90) CA-OS-CA 70.000 120.000 CA-OS-CB 70.000 120.000 guess nov29 2000 CA-OS-CC 70.000 120.000 guess Sept 21 2001 CA-OS-CM 70.000 109.500 guess Sept13 2000 CA-OS-CP 70.000 120.000 sp2 center; 13 April 2005 CA-OS-CR 70.000 108.500 From CA-OS-NB Jan 16 2004 CA-OS-CT 46.500 113.000 ** Gro, JACS,V112,4165('90) CA-OS-CW 70.000 120.000 CA-OS-NB 70.000 108.500 calc RHF/6-31G(d) (estimated force constant) CA-OS-P 100.000 120.500 ff94 CT-OS-P CA-OS-SO 100.0 122.50 RHF/6-31G(d) opt scan June 14 2007 CB-OS-CB 70.000 120.000 std sp2 center; 13 April 2005 CB-OS-CC 70.000 120.000 std aromatic July 14 2008 CB-OS-CR 70.000 120.000 std aromatic CB-OS-CW 70.000 120.000 std aromatic CB-OS-NB 70.000 120.000 std aromatic Jan 7 2008 CC-OS-CC 70.000 120.000 std aromatic June 9 2010 CC-OS-CR 70.000 120.000 std aromatic CC-OS-CT 46.500 113.000 from CA-OS-CT April 28 2005 CC-OS-CW 70.000 120.000 std sp2 oxygen JAN 5 2001 CC-OS-N 70.000 120.000 guess april 11 2000 CC-OS-NB 70.000 120.000 guess april 11 2000 CA-OS-CJ 70.000 120.000 guess; 26 April 2006 CJ-OS-CT 70.000 120.000 guess Dec 16 2004 CM-OS-CT 46.500 113.000 from CA-OS-CT ** Gro, JACS,V112,4165('90) CM-OS-CW 70.000 120.000 std sp2 oxygen Apr 24 2001 CM-OS-SO 70.000 120.000 std aromatic CR-OS-CR 70.000 120.000 guess april 11 2000 CR-OS-CT 46.500 113.000 ff94 CA-OS-CT CR-OS-CW 70.000 120.000 std aromatic CR-OS-NB 70.000 120.000 std aromatic CT-OS-CW 70.000 120.000 std aromatic CT-OS-N 70.000 109.500 guess jun 21 2000 CT-OS-NB 70.000 120.000 std aromatic CT-OS-P 70.000 120.000 RHF/6-31G(d,p) Sept 9 2009 CT-OS-SO 70.000 120.000 std aromatic CW-OS-CW 70.000 120.000 std aromatic CW-OS-NB 70.000 120.000 guess april 11 2000 CW-OS-NB 70.000 120.000 std aromatic N -OS-NB 70.000 120.000 guess april 11 2000 N*-OS-NB 70.000 120.000 guess april 11 2000 NB-OS-NB 70.000 120.000 guess Sept 21 2001 CA-P -O2 148.000 100.200 analogy with CT-P-O2 CC-P -O2 148.000 100.200 From CA-P-O2 Dec 4 2000 CM-P -O2 148.000 100.200 From CA-P-O2 apr 27 2001 CT-P -CT 148.000 100.200 From CT-P-O2 May 14 2001 CT-P -F 70.000 96.3 calc B3LYP/6-311G(d,p) Jan 13 2006 CT-P -O 148.000 100.200 From CT-P -O2 july 26 2005 CT-P -O2 148.000 100.200 calc at RHF/6-31G* level CT-P -OH 148.000 100.200 From CA-P-O2 Dec 4 2000 CT-P -OS 148.000 100.200 From CA-P-O2 July 3 2001 F -P -O2 70.000 108.0 calc B3LYP/6-311G(d,p) Jan 13 2006 O2-P -OS 148.000 108.000 RHF/6-31G(d,p) Sept 9 2009 O2-P -SD 148.000 122.000 RHF/6-31G(d,p) Sept 9 2009 O -P -OS 45.0 102.60 Taken from OS-P-OS simmerling data set July26_2005 OS-P -SD 148.000 108.000 RHF/6-31G(d,p) Sept 9 2009 C -S -CA 62.000 94.500 From CA-S-NB Dec 8 2000 C -S -CT 70.000 100.000 R0 from BP86/tzp(DeFT) thioimidate C -S -CW 62.000 94.500 From CA-S-NB April 22 2005 C -S -S 68.0 103.70 From CT-S-S June 25 2010 C*-S -CC 70.000 90.000 RHF/6-31G(d) Mar 7 2007 CA-S -CA 62.000 94.500 From CA-S-NB Dec 4 2000 CA-S -CB 70.000 109.500 guess april 11 2000 CA-S -CC 62.000 94.500 From CA-S-NB Dec 8 2000 CA-S -CJ 62.000 94.500 guess; 25 august 2009 CA-S -CM 62.000 94.500 From CA-S-NB Mar 8 2001 CA-S -CP 62.000 94.500 From CA-S-NB; 13 April 2005 CA-S -CR 62.000 94.500 From CA-S-NB Dec 4 2000 CA-S -CT 62.000 103.100 T0 from ab init (ff94 force constant) cb 4nov98 CA-S -CW 62.000 94.500 by analogy to CA-S -CA; 12 dec 2006 CA-S -NB 62.000 94.500 calc RHF/6-31G(d) (ff94 force constant) CB-S -CB 62.000 94.500 From CA-S-NB; 4 May 2005 CB-S -CR 62.000 98.900 ff94 CT-S-CT CB-S -CW 62.000 98.900 ff94 CT-S-CT CC-S -CT 70.000 100.000 From C-S-CT April 28 2005 CC-S -CW 62.000 94.500 from CA-S-NB; 3 June 2005 CM-S -CT 70.000 109.500 guess april 11 2000 CR-S -CR 70.000 109.500 guess april 11 2000 CR-S -CT 62.000 98.900 ff94 CT-S-CT CR-S -CW 62.000 98.900 ff94 CT-S-CT CR-S -NB 62.000 98.900 Analogy with CR-S -CW. July 30 2003 CT-S -CW 70.000 109.500 guess april 11 2000 CW-S -CW 62.000 98.900 ff94 CT-S-CT CW-S -N 70.000 90.500 RHF/6-31G(d) opt geom Mar 6 2007 CW-S -NB 70.000 91.500 RHF/6-31G(d) opt geom april 11 2000 CA-SH-HS 43.0 96.00 by analogy with parm94 CT-SH-HS C*-SO-CT 45.000 105.000 smol CA-SO-CT C*-SO-O 100.000 108.000 smol CA-SO-O CA-SO-CA 60.000 120.000 CA-SO-CC 45.000 106.000 RHF/6-31G(d) opt June 29 2007 CA-SO-CT 45.000 105.000 force ff94 OS-P-OS, ANG0 from xray CA-SO-N 70.000 97.000 From CC-SO-N CA-SO-N3 110.000 102.000 RHF/6-41G(d,p) Dec 12 1997 CA-SO-O 100.000 108.000 force ff94 O2-P-OS, ANG0 from xray CA-SO-O2 70.000 97.000 From CC-SO-N CA-SO-OS 45.0 103.50 RHF/6-31G(d) opt geom June 14 2007 CC-SO-CT 45.000 105.000 From C*-SO-CT Dec 4 2000 CC-SO-N 70.000 97.000 B3LYP/6-31G(d) opt structure May 17 2001 CC-SO-N3 110.000 102.000 CA-SO-N3 Mar 28 2001 CC-SO-O 100.000 108.000 From C*-SO-O Dec 4 2000 CC-SO-O2 70.000 97.000 from CA-SO-O2; Juil 13 2009 CR-SO-N 70.000 97.000 B3LYP/6-31G(d) opt structure May 17 2001 CR-SO-NB 70.000 97.000 from CR-SO-N Sept 14 2001 CR-SO-O 70.000 108.500 B3LYP/6-31G(d) opt structure May 17 2001 CR-SO-CT 45.000 105.000 same as CA-SO-CT by analogy; Feb 21 2006 CT-SO-CT 45.000 105.000 guess to be not too different from CA-SO-CT CT-SO-N 70.000 120.000 guess CT-SO-N2 104.000 106.000 July_17_2007 RHF/6-31G(d) opt CT-SO-N3 104.000 102.000 RHF/6-41G(d,p) Dec 12 1997 CT-SO-NB 100.000 101.000 RHF/6-31G(d) Mar 7 2007 CT-SO-O 100.000 110.000 force ff94 O2-P-OS, ANG0 from xray CT-SO-O2 70.000 101.000 calc RHF/6-31G(d) (estimated force constant) CT-SO-OS 70.000 101.000 From CT-SO-O2 Sept 20 2001 CW-SO-N 70.000 97.000 B3LYP/6-31G(d) opt structure May 17 2001 CW-SO-N3 110.000 102.000 CA-SO-N3 apr 24 2001 CW-SO-NB 70.000 97.000 from CW-SO-N Sept 14 2001 CW-SO-O 100.000 108.000 From C*-SO-O apr 24 2001 N -SO-N2 70.000 97.000 N -SO-O 70.000 97.000 From CC-SO-N N -SO-O2 70.000 97.000 From CC-SO-O2 ; Aug 18 2010 N2-SO-O 70.000 97.000 N2-SO-O2 70.000 97.000 N2-SO-OS 70.000 97.000 N3-SO-O 138.000 107.000 RHF/6-41G(d,p) Dec 12 1997 N3-SO-O2 138.000 107.000 Jan 16 2009 RHF/6-31G(d) ave fit NB-SO-O 70.000 97.000 From CC-SO-N O -SO-O 140.000 118.000 force ff94 O2-P-O2, ANG0 from xray O2-SO-O2 70.000 113.800 calc RHF/6-31G(d) (estimated force constant) O2-SO-OS 45.0 104.50 RHf/6-31G(d) opt June 14 2007 DIHEDRAL X -C -C -X 4 2.500 180.000 2 gentle planar from X-CP-CP-X X -CA-C -X 4 1.000 0.000 2 consensus from B3LYP/6-311G(d,p) benzoyl compounds feb 2003 X -CC-C -X 4 1.000 0.000 2 analogy X -C -CA-X Oct 2004 replacing 20 kcal/mol barrier X -CP-C -X 4 2.500 180.000 2 his-CO- guess bphnyl X -CR-C -X 4 2.500 180.000 2 his-CO- guess bphnyl X -CW-C -X 4 2.500 180.000 2 his-CO- guess bphnyl X -N2-C -X 4 9.60 180.000 2 Amidine,guanidine like torsion, see parm94 X -CA-N2-X, 30 Sept 2004 X -NB-C -X 2 20.000 180.000 2 ff94 imidazole X-CK-NB-X X -OS-C -X 2 5.000 180.000 2 half ff94 X-C-N-X X -S -C -X 2 3.500 180.000 2 guess 0.75 times X-C-OS-X X -C2-C2-X 1 0.000 0.000 1 By definition X -CA-C2-X 1 0.000 0.000 1 By definition X -CC-C2-X 1 0.000 0.000 1 By definition X -CJ-C2-X 1 0.000 0.000 1 By definition 31 March 2004 X -CM-C2-X 1 0.000 0.000 1 By definition X -CR-C2-X 1 0.000 0.000 1 By definition X -CT-C2-X 1 0.000 0.000 1 By definition X -CT-C2-X 1 0.000 0.000 1 By definition X -CW-C2-X 1 0.000 0.000 1 By definition X -CC-CA-X 4 2.500 180.000 2 his, X-CP-CP-X X -CM-CA-X 4 2.500 180.000 2 CHANGED FROM ff94 X -CP-CA-X 4 14.500 180.000 2 ff94 X-CA-CA-X X -CR-CA-X 4 2.500 180.000 2 his, X-CP-CP-X X -CW-CA-X 4 2.500 180.000 2 his, X-CP-CP-X X -N -CA-X 4 2.500 180.000 2 anal X-CP-CP-X X -N*-CA-X 4 6.000 180.000 2 indole,ff94 X-CW-NA- X -N3-CA-X 1 0.000 0.000 1 guess from X-CA-CT-X Oct 2004 X -OH-CA-X 2 1.800 180.000 2 ff94 X-C-OH-X X -OS-CA-X 1 1.350 180.000 2 RHF/6-31G(d,p) Dec 12 1997 X -P -CA-X 1 1.000 0.000 1 dummy X -SO-CA-X 6 0.000 0.000 3 guess X -CC-CB-X 4 6.700 180.000 2 ff94 X-C*-CB-X X -CP-CB-X 4 14.500 180.000 2 ff94 X-CA-CA-X X -CR-CB-X 2 2.500 180.000 2 guess for fused ring systems. Apr 26 2006 X -CW-CB-X 4 2.500 180.000 2 anal X-CP-CP-X X -NA-CB-X 4 6.100 180.000 2 indole,ff94 X-CN-NA- X -NB-CB-X 2 6.000 180.000 2 ff94 X-CW-NA-X X -OS-CB-X 2 6.000 180.000 2 ff94 X-CW-NA-X X -S -CB-X 2 6.000 180.000 2 ff94 X-CW-NA-X X -CC-CC-X 4 6.700 180.000 2 ff94 X-C*-CB-X X -CR-CC-X 4 6.700 180.000 2 ff94 X-C*-CB-X X -N -CC-X 4 5.600 180.000 2 ff94 X-CC-NA-X X -N*-CC-X 4 6.000 180.000 2 ff94 X-CW-NA-X X -N2-CC-X 4 5.600 180.000 2 ff94 X-CC-NA-X X -NC-CC-X 2 9.600 180.000 2 ff94 X-CA-NC-X X -OS-CC-X 2 4.800 180.000 2 ff94 X-CV-NB-X X -CJ-CJ-X 1 0.000 0.000 2 accounted for in other terms X -CM-CJ-X 6 0.00 0.000 3 ff94 X -CM-CT-X X -CT-CJ-X 1 0.000 0.000 1 best fit Dec 1 2004 X -N -CJ-X 1 0.7 180.000 -2 fit to CA-N-CJ-CJ, CA-N-CJ-H1, CJ-CJ-N-CT Oct 20 X -N -CJ-X 1 0.3 0.000 1 and CT-N-CJ-H1, H-N-CJ-H1 rhf/6-31g(dp) 2004 X -N -CM-X 4 2.500 180.000 2 from X-CA-CM-X X -N2-CM-X 4 2.500 180.000 2 like X-N2-CR-X; 5 Oct 2005 X -CP-CP-X 4 2.500 180.000 2 tuned to flurbi Xray X -NC-CP-X 2 9.600 180.000 2 ff94 X-CA-NC-X X -CR-CR-X 2 5.0 180.000 2 Approx. Nov 24 2006 X -CT-CR-X 6 0.000 0.000 2 his, ff94 X-CC-CT-X X -CW-CR-X 4 2.500 180.000 2 like X-CP-CP-X X -N -CR-X 4 2.500 180.000 2 like X-CP-CP-X X -N*-CR-X 4 9.300 180.000 2 ff94 X-CR-NA-X X -N2-CR-X 4 2.500 180.000 2 like X-CP-CP-X X -N3-CR-X 1 0.000 0.000 1 guess from X-CA-CT-X banyu Oct 2004 X -NC-CR-X 2 10.000 180.000 2 ff94 X-CR-NB-X X -OS-CR-X 2 4.800 180.000 2 ff94 X-CV-NB-X X -S -CR-X 3 0.000 180.000 2 guess X -CW-CT-X 6 0.000 0.000 2 his, ff94 X-CC-CT-X X -P -CT-X 1 0.000 0.000 1 dummy X -SO-CT-X 9 0.000 0.000 3 guess X -CW-CW-X 4 2.500 180.000 2 thioph guess bphnyl X -N -CW-X 4 6.000 180.000 2 ff94 X-CW-NA-X X -N*-CW-X 4 6.000 180.000 2 ff94 X-CW-NA-X X -N2-CW-X 4 5.600 180.000 2 ff94 X-CC-NA-X X -NB-CW-X 2 6.000 180.000 2 ff94 X-CW-NA-X X -NC-CW-X 4 6.000 180.000 2 ff94 X-CW-NA-X X -OS-CW-X 2 6.000 180.000 2 ff94 X-CW-NA-X X -S -CW-X 2 6.000 180.000 2 ff94 X-CW-NA-X X -N2-N -X 1 0.000 0.000 1 June 29 2007 X -NB-N -X 1 0.000 0.000 1 June 29 2007 X -NB-N*-X 1 6.000 180.000 1 X -NB-N2-X 1 0.000 0.000 1 June 29 2007 X -NB-NA-X 1 0.000 0.000 1 X -NC-NA-X 4 2.500 180.000 2 anal X-CP-CP-X Dec 15 2006 X -NB-NB-X 1 6.000 180.000 1 X -OS-NB-X 1 0.000 0.000 1 C2-C2-C -O2 1 0.000 0.000 1 by symetry; 12 June 2005 CA-CA-C -CT 2 0.400 0.000 2 fit to B3LYP/6-311G(d,p) acetophenone scan feb 2003 CB-CA-C -CT 2 0.400 0.000 2 analogy CT-C -CA-CA CP-CA-C -CT 2 0.400 0.000 2 analogy CT-C -CA-CA NC-CA-C -CT 2 0.400 0.000 2 analogy CT-C -CA-CA CA-CA-C -H4 2 0.000 180.000 2 from B3LYP/6-311G(d,p) benzaldehyde scan: set to 0 feb 2003 CB-CA-C -H4 2 0.000 180.000 2 analogy H4-C -CA-CA CP-CA-C -H4 2 0.000 180.000 2 analogy H4-C -CA-CA NC-CA-C -H4 2 0.000 180.000 2 analogy H4-C -CA-CA CA-CA-C -N 2 1.450 0.000 2 fit to B3LYP/6-311G(d,p) benzamide scan feb 2003 CB-CA-C -N 2 1.450 0.000 2 analogy N -C -CA-CA CP-CA-C -N 2 1.450 0.000 2 analogy N -C -CA-CA NC-CA-C -N 2 1.450 0.000 2 analogy N -C -CA-CA CA-CA-C -N2 4 0.586 0.000 -4 B3LYP/6-311G** fit, 19 Oct 2004 (charged N2 using amidine) CA-CA-C -N2 4 3.993 180.000 2 NC-CA-C -N2 2 0.154 180.000 -4 B3LYP/6-311G** fit, 19 Oct 2004 (charged N2 using amidine) NC-CA-C -N2 2 2.965 180.000 2 CA-CA-C -O 2 4.900 180.000 2 fit to B3LYP/6-311G(d,p) benzaldehyde scan feb 2003 CB-CA-C -O 2 4.900 180.000 2 analogy O -C -CA-CA CP-CA-C -O 2 4.900 180.000 2 analogy O -C -CA-CA NC-CA-C -O 2 4.900 180.000 2 analogy O -C -CA-CA CA-CA-C -OH 4 14.500 180.000 2 from parm94 X-C-CA-X; only use is parm94 TYR feb 2003 CA-CA-C -OS 2 1.100 0.000 2 fit to B3LYP/6-311G(d,p) methyl benzoate scan feb 2003 CB-CA-C -OS 2 1.100 0.000 2 analogy OS-C -CA-CA CP-CA-C -OS 2 1.100 0.000 2 analogy OS-C -CA-CA NC-CA-C -OS 2 1.100 0.000 2 analogy OS-C -CA-CA CC-CC-C -N2 4 0.737 0.000 -4 B3LYP/6-311G** fit, 19 Oct 2004 (charged N2 using amidine) CC-CC-C -N2 4 3.750 180.000 2 CW-CC-C -N2 4 0.737 0.000 -4 B3LYP/6-311G** fit, 19 Oct 2004 (charged N2 using amidine) CW-CC-C -N2 4 3.750 180.000 2 NB-CC-C -N2 2 3.692 180.000 2 B3LYP/6-311G** fit, 27 Oct 2004 (charged N2 using amidine branched on CC of an imidazole) CJ-CJ-C -CT 1 0.000 0.000 1 set to zero for CJ-CJ-C-O HC-CJ-C -CT 1 0.000 0.000 1 set to zero for CJ-CJ-C-O CA-CJ-C -H4 1 0.000 0.000 1 set to 0 Sept 14 2005 CJ-CJ-C -H4 1 0.000 0.000 1 guess HC-CJ-C -H4 1 0.000 0.000 1 guess CA-CJ-C -N 1 1.392 0.000 -2 FIT B3LYP6-31G(d) Sept 14 2005 CA-CJ-C -N 1 0.645 180.000 -1 FIT B3LYP6-31G(d) Sept 14 2005 CA-CJ-C -N 1 0.961 180.000 3 FIT B3LYP6-31G(d) Sept 14 2005 CJ-CJ-C -N 1 0.000 0.000 1 set to zero for CJ-CJ-C-O CT-CJ-C -N 1 0.000 0.000 1 set to zero for CJ-CJ-C-O HC-CJ-C -N 1 0.000 0.000 1 set to zero for CJ-CJ-C-O CJ-CJ-C -NB 1 0.000 0.000 1 dummy guess (had to get going) March 30 2004 N -CJ-C -NB 1 0.000 0.000 1 dummy guess (had to get going) March 30 2004 CA-CJ-C -O 1 3.174 180.000 -2 FIT B3LYP6-31G(d) Sept 14 2005 CA-CJ-C -O 1 0.277 180.000 -1 FIT B3LYP6-31G(d) Sept 14 2005 CA-CJ-C -O 1 0.514 180.000 3 FIT B3LYP6-31G(d) Sept 14 2005 CJ-CJ-C -O 2 0.000 0.000 1 set to zero for CJ-CJ-C-O CT-CJ-C -O 1 0.000 0.000 1 set to zero for CJ-CJ-C-O HC-CJ-C -O 1 5.000 0.000 1 set to zero for CJ-CJ-C-O CJ-CJ-C -O2 1 2.400 320.000 2 working HC-CJ-C -O2 1 0.000 0.000 1 dummy CJ-CJ-C -OS 1 0.065 180.000 -4 Taken from CA-CA-CJ-CJ June 29 2007 CJ-CJ-C -OS 1 0.550 180.000 2 HC-CJ-C -OS 1 0.000 0.000 1 set to zero for CJ-CJ-C-OS CJ-CJ-C -S 1 0.000 0.000 1 dummy guess (had to get going) March 30 2004 N -CJ-C -S 1 0.000 0.000 1 dummy guess (had to get going) March 30 2004 CM-CM-C -CT 2 0.400 0.000 2 analogy CT-C -CA-CA CM-CM-C -H4 2 0.000 180.000 2 analogy H4-C -CA-CA CM-CM-C -N 2 1.450 0.000 2 analogy N -C -CA-CA CM-CM-C -O 2 4.900 180.000 2 analogy O -C -CA-CA CM-CM-C -OS 2 1.100 0.000 2 analogy OS-C -CA-CA NC-CP-C -O 4 14.50 180.000 2 from X-C-CA-X Mar 6 2007 CA-CP-C -CA 4 14.50 180.000 2 from X-C-CA-X CP-CP-C -CA 4 14.50 180.000 2 from X-C-CA-X CA-CP-C -N 4 14.50 180.000 2 from X-C-CA-X Sept 24 2003 CP-CP-C -N 4 14.50 180.000 2 from X-C-CA-X Sept 24 2003 NC-CP-C -N 4 14.50 180.000 2 from X-C-CA-X Mar 6 2007 CA-CP-C -O 4 14.50 180.000 2 from X-C-CA-X CP-CP-C -O 4 14.50 180.000 2 from X-C-CA-X C -CR-C -CA 1 1.000 180.000 1 guess nov 22 2006 NA-CR-C -CA 1 1.000 180.000 1 guess Nov 22 2006 NB-CR-C -CA 1 1.000 180.000 1 guess Nov 22 2006 S -CR-C -CA 1 1.000 180.000 1 guess Nov 22 2006 CC-CR-C -CT 1 1.000 180.000 1 guess NB-CR-C -CT 1 1.000 180.000 1 guess OS-CR-C -CT 1 1.000 180.000 1 guess C -CR-C -CW 1 1.000 180.000 1 guess nov 22 2006 CT-CR-C -CW 1 1.000 180.000 1 guess H4-CR-C -CW 1 1.000 180.000 1 guess N2-CR-C -CW 1 1.000 180.000 1 guess Nov 22 2006 NB-CR-C -CW 1 1.000 0.000 2 guess NC-CR-C -H4 1 0.000 0.000 2 guess July 29 2003 C -CR-C -N 1 1.000 180.000 1 guess nov 22 2006 CA-CR-C -N 1 1.000 180.000 1 guess CT-CR-C -N 1 1.000 180.000 1 guess NB-CR-C -N 1 1.000 180.000 2 guess S -CR-C -N 1 1.000 180.000 1 guess Nov 22 2006 CC-CR-C -N2 1 1.000 180.000 1 guess, 30 Sept 2004 NA-CR-C -N2 2 1.164 0.000 -4 From NA-CW-C -N2: reproduce very well the B3LYP/6-311G** surface for this torsion (using amidine branched on CR of an imidazole) 27 Oct 2004 NA-CR-C -N2 2 4.202 180.000 2 NB-CR-C -N2 2 3.692 180.000 2 From NB-CC-C -N2: reproduce very well the B3LYP/6-311G** surface for this torsion (using amidine branched on CR of an imidazole) 27 Oct 2004 NC-CR-C -N2 4 5.261 180.000 2 B3LYP/6-311G** fit, 27 Oct 2004 (charged N2 using amidine branched on CR of a pyrimidine) OS-CR-C -N2 2 3.979 180.000 2 From OS-CW-C -N2 : reproduce well the B3LYP/6-311G** surface for this torsion (although the barrier height is 4kcal/mol higher than the B3LYP DFT surface) (charged N2 using amidine branched on CR of oxazole) 28 Oct 2004 S -CR-C -N2 2 1.043 0.000 -4 From S-CW-C -N2 : reproduce well the B3LYP/6-311G** surface for this torsion (charged N2 using amidine branched on CR of thiazole) 28 Oct 2004 S -CR-C -N2 2 2.525 180.000 2 CA-CR-C -NB 1 1.000 180.000 1 guess CT-CR-C -NB 1 1.000 180.000 1 guess N -CR-C -NB 1 1.000 180.000 1 guess NB-CR-C -NB 1 1.000 0.000 1 guess NC-CR-C -NB 2 1.750 180.000 2 RHF/6-31G(d,p) July 6 2003 OS-CR-C -NB 1 1.000 180.000 1 guess 31 Aug 2004 C -CR-C -O 1 1.000 180.000 1 guess nov 22 2006 CA-CR-C -O 1 1.000 180.000 1 guess CC-CR-C -O 1 1.000 180.000 1 guess CT-CR-C -O 1 1.000 0.000 1 guess H4-CR-C -O 1 1.000 0.000 1 guess N -CR-C -O 1 1.000 180.000 1 guess N2-CR-C -O 1 1.000 180.000 1 guess Nov 22 2006 NA-CR-C -O 1 1.000 180.000 1 guess Nov 22 2006 NB-CR-C -O 1 1.000 180.000 1 guess OS-CR-C -O 1 1.000 180.000 1 guess S -CR-C -O 1 1.000 180.000 1 guess Nov 22 2006 NB-CR-C -O2 1 1.000 0.000 1 guess; 15 Nov 2005 CT-CR-C -OS 1 1.000 0.000 2 guess NB-CR-C -OS 1 1.000 0.000 2 guess CA-CR-C -S 2 0.800 180.000 2 Like NC-CR-C -S Interpolated from OS-C -CA-CA and CT-C -CA-CA NB-CR-C -S 1 1.000 180.000 2 guess NC-CR-C -S 2 0.800 180.000 2 Like CA-CR-C -S interpolated from OS-C -CA-CA and CT-C -CA-CA OS-CR-C -S 1 1.000 180.000 1 guess 31 Aug 2004 NA-CW-C -N2 2 1.164 0.000 -4 B3LYP/6-311G** fit, 27 Oct 2004 (charged N2 using amidine branched on CW of an imidazole) NA-CW-C -N2 2 4.202 180.000 2 OS-CW-C -N2 2 3.979 180.000 2 B3LYP/6-311G** fit, 28 Oct 2004 (charged N2 using amidine branched on CW of furane) S -CW-C -N2 2 1.043 0.000 -4 B3LYP/6-311G** fit, 28 Oct 2004 (charged N2 using amidine branched on CW of thiophene) S -CW-C -N2 2 2.525 180.000 2 CT-N3-C -N 1 0.000 0.000 1 dummy CT-N3-C -O 1 0.000 0.000 1 dummy CR-NB-C -CR 1 1.000 0.000 1 guess CM-NB-C -CT 1 0.000 0.000 1 guess CR-NB-C -CT 0 0.000 0.000 1 NB-NB-C -CT 0 0.000 0.000 1 CR-NB-C -CW 1 1.000 0.000 1 guess NB-NB-C -CW 1 1.000 0.000 1 guess CM-NB-C -O 1 1.000 180.000 1 guess CR-NB-C -O 0 0.000 0.000 1 NB-NB-C -O 0 0.000 0.000 1 CT-C*-C*-H4 0 0.000 0.000 1 NB-C*-C*-H4 0 0.000 0.000 1 CT-C*-C*-NB 0 0.000 0.000 1 NB-C*-C*-NB 0 0.000 0.000 1 CT-N*-C*-NB 4 15.00 180.000 2 five member aromatic ring CW-N*-C*-NB 4 15.00 180.000 2 five member aromatic ring CT-N*-C*-S 4 15.00 180.000 2 five member aromatic ring CW-N*-C*-S 4 15.00 180.000 2 five member aromatic ring O2-NB-C*-C* 0 0.000 0.000 1 OS-NB-C*-C* 0 0.000 0.000 1 OS-NB-C*-C* 0 0.000 0.000 1 O2-NB-C*-CT 0 0.000 0.000 1 OS-NB-C*-CT 0 0.000 0.000 1 O2-NB-C*-H4 0 0.000 0.000 1 OS-NB-C*-H4 0 0.000 0.000 1 SO-NB-C*-N* 2 15.00 180.000 2 RHF/6-31G(d) Mar 7 2007 SO-NB-C*-S 2 15.00 180.000 2 RHF/6-31G(d) Mar 7 2007 CC-S -C*-N* 4 15.00 180.000 2 five member aromatic ring CC-S -C*-NB 4 15.00 180.000 2 five member aromatic ring CA-CA-CA-NL 1 1.100 180.000 2 guess C -CJ-CA-CA 2 0.256 180.000 2 FIT B3LYP6-31G(d) Sept 14 2005 CJ-CJ-CA-CA 1 0.065 180.000 -4 RHF/6-31G(d,p) opt fit CJ-CJ-CA-CA 1 0.550 180.000 2 RHF/6-31G(d,p) opt fit CM-CJ-CA-CA 1 0.065 180.000 -4 guess from CA-CA-CJ-CJ CM-CJ-CA-CA 1 0.550 180.000 2 Jan 26 2005 CT-CJ-CA-CA 1 0.065 180.000 -4 guess from CA-CA-CJ-CJ CT-CJ-CA-CA 1 0.550 180.000 2 Feb 1 2005 HC-CJ-CA-CA 1 0.000 0.000 1 guess Jan 28 2004 N -CJ-CA-CA 1 0.065 180.000 -4 from CA-CA-CJ-CJ Dec 16 2004 N -CJ-CA-CA 1 0.550 180.000 2 from CA-CA-CJ-CJ Dec 16 2004 CJ-CJ-CA-CP 1 0.065 180.000 -4 guess from CA-CA-CJ-CJ 16 Feb 2005 CJ-CJ-CA-CP 1 0.550 180.000 2 HC-CJ-CA-CP 1 0.000 0.000 1 guess 16 Feb 2005 CJ-CJ-CA-NC 1 2.100 180.000 -2 FIT B3LYP6-31G(d) Sept 14 2005 CJ-CJ-CA-NC 1 0.432 180.000 -1 FIT B3LYP6-31G(d) Sept 14 2005 CJ-CJ-CA-NC 1 0.620 0.000 3 FIT B3LYP6-31G(d) Sept 14 2005 HC-CJ-CA-NC 1 0.000 0.000 1 set to 0 Sept 14 2005 CP-CP-CA-CP 4 14.50 180.000 2 2 adjacent biphenyls SO-N3-CA-CA 2 2.0 180.000 2 Fit to CA-CA-N3-SO/CA-N3-SO-CT surface CR-NB-CA-CA 1 0.000 0.000 1 guess H -NB-CA-CA 4 9.60 180.000 2 like X-C-NB-X; 15 April 2005 NB-NB-CA-CA 1 0.000 0.000 1 guess CC-NB-CA-CT 4 6.000 180.000 2 H -NB-CA-N2 4 9.60 180.000 2 like X-C-NB-X; 15 April 2005 CC-NB-CA-NA 4 6.000 180.000 2 CC-NB-CA-OS 4 6.000 180.000 2 CT-ND-CA-CA 2 5.000 180.000 2 ********* NL-NL-CA-CA 1 0.500 180.000 2 guess CT-OS-CA-CA 1 1.350 180.000 2 RHF/6-31G(d,p) Dec 12 1997 C -S -CA-C 1 0.300 0.000 1 from CA-S-CA-CA; august 25 2009 CA-S -CA-C 1 0.000 0.000 2 from CA-S-CA-CA CR-S -CA-C 1 0.300 180.000 2 from CR-S-CA-CA CT-S -CA-C 1 0.000 0.000 1 guess; August 25 2009 CW-S -CA-C 1 0.000 0.000 1 from CA-S-CA-CA; august 25 2009 C -S -CA-CA 1 0.000 0.000 1 guess CA-S -CA-CA 1 0.000 0.000 1 dummy CB-S -CA-CA 1 0.000 0.000 1 CC-S -CA-CA 1 0.000 0.000 1 guess CJ-S -CA-CA 1 0.000 0.000 1 guess; 25 august 2009 CM-S -CA-CA 1 0.000 0.000 1 CP-S -CA-CA 1 0.000 0.000 1 guess for rigid system; 13 April 2005 CR-S -CA-CA 1 0.300 180.000 2 CT-S -CA-CA 1 0.000 180.000 2 guess cb 4nov98 CW-S -CA-CA 1 0.300 180.000 2 from CA-CA-S-CA; I could not find a solid basis for those parameter: probably guess somewhere; 12 dec 2006 NB-S -CA-CA 1 0.000 0.000 1 dummy CA-S -CA-CB 1 0.000 0.000 1 guess CR-S -CA-CB 1 0.300 180.000 2 guess from CA-CA-S-CA oct8 2003 CT-S -CA-CB 6 0.000 0.000 2 taken from X-CA-CT-X CT-S -CA-CP 1 0.000 180.000 2 from CA-CA-S-CT guess cb 4nov98 CB-S -CA-CT 1 0.000 0.000 1 CA-S -CA-CW 1 0.300 180.000 2 from CA-S-CA-CA 20 May 2005 CT-S -CA-CW 1 0.000 180.000 2 from CA-CA-S-CT guess, 20 May 2005 CB-S -CA-H4 1 0.000 0.000 1 guess NB-S -CA-H4 1 0.000 0.000 1 dummy CA-S -CA-N 1 0.000 0.000 1 guess CP-S -CA-N 1 0.000 0.000 1 guess for rigid structure; 15 April 2005 CT-S -CA-N 1 0.000 0.000 1 guess from CA-CA-S-CT, 3 sept 2009 CP-S -CA-N3 1 0.000 0.000 1 guess for rigid systems; 13 April 2005 CM-S -CA-NC 1 0.000 180.000 2 from CA-CA-S-CT CR-S -CA-NC 1 0.300 180.000 2 from CR-S-CA-CA Sept2 2003 CT-S -CA-NC 1 0.000 0.000 1 dummy HS-SH-CA-CA 2 0.000 0.000 2 guess CT-SO-CA-CA 2 1.150 0.000 2 RHF/6-41G(d,p) Dec 12 1997 N2-CR-CB-C 1 0.000 0.000 1 guess (intra cyclic aromatic); 5 April 2006 NC-CR-CB-C 1 0.000 0.000 1 guess ( intra cyclic aromatic); 5 April 2006 N -CR-CB-CA 1 0.000 0.000 1 guess for intra cyclic; 4 April 2006 N2-CR-CB-CA 1 0.000 0.000 1 guess (intra cyclic aromatic); 5 April 2006 N3-CR-CB-CA 1 0.000 0.000 1 guess (intra cyclic in 5-6 fusde aryl rings) 14 March 2005 NA-CR-CB-CA 1 0.000 0.000 1 guess (intra cyclic in 5-6 fusde aryl rings) 14 March 2005 NA-CR-CB-CA 1 0.000 0.000 1 guess (intra cyclic in 5-6 fusde aryl rings) 14 March 2005 NB-CR-CB-CA 1 0.000 0.000 1 guess (intra cyclic in 5-6 fusde aryl rings) 14 March 2005 NC-CR-CB-CA 1 0.000 0.000 1 guess (intra cyclic in 5-6 fusde aryl rings) 14 March 2005 N3-CR-CB-CR 1 0.000 0.000 1 guess (intra cyclic in 5-6 fusde aryl rings) 14 March 2005 NA-CR-CB-CR 1 0.000 0.000 1 guess (intra cyclic in 5-6 fusde aryl rings) 14 March 2005 NB-CR-CB-CR 1 0.000 0.000 1 guess (intra cyclic in 5-6 fusde aryl rings) 14 March 2005 NC-CR-CB-CR 1 0.000 0.000 1 guess (intra cyclic in 5-6 fusde aryl rings) 14 March 2005 N -CR-CB-N 1 0.000 0.000 1 guess for intra cyclic; 4 April 2006 NC-CR-CB-N 1 0.000 0.000 1 guess for intra cyclic; 4 April 2006 C -N -CB-C 1 0.000 0.000 1 guess (intracyclic in aromatic rings, pyridone) 3 Aug 2006 CA-N -CB-C 1 0.000 0.000 1 guess (intracyclic in aromatic rings) 3 Aug 2006 H -N -CB-C 1 1.100 180.000 2 guess Aug 31 2010 C -N -CB-CA 4 14.4 180.000 2 From CA-CA-CA-CA Mar 8 2004 CR-N -CB-CA 4 14.4 180.000 2 From CA-CA-CA-CA Jan 9 2008 CT-N -CB-CA 4 14.4 180.000 2 From CA-CA-CA-CA Mar 8 2004 CW-N -CB-CA 4 14.4 180.000 2 From CA-CA-CA-CA May 19 2006 H -N -CB-CA 1 1.100 180.000 2 guess Nov 8 2004 C -N -CB-CB 1 0.000 0.000 1 aug29 2003 guess CA-N -CB-CB 1 0.000 0.000 1 fused intra cyclic; 27 April 2006 CR-N -CB-CB 4 14.4 180.000 2 From CA-CA-CA-CA Jan 9 2008 CT-N -CB-CB 4 14.4 180.000 2 From CA-CA-CA-CA Mar 8 2004 CW-N -CB-CB 4 14.4 180.000 2 From CA-CA-CA-CA May 19 2006 H -N -CB-CB 1 0.000 0.000 1 aug29 2003 guess O2-N -CB-CB 4 14.4 180.000 2 From CA-CA-CA-CA Oct 14 2008 C -N -CB-CC 4 14.4 180.000 2 from CA-CA-CA-CA April 2 2009 H -N -CB-CC 4 7.2 180.000 2 from CA-CA-CA-CA April 2 2009 C -N -CB-CP 1 0.000 0.000 1 aug29 2003 guess H -N -CB-CP 1 0.000 0.000 1 aug29 2003 guess C -N -CB-CR 1 0.000 0.000 1 guess for intra cyclic; 4 April 2006 CT-N -CB-CR 1 0.000 0.000 1 guess for intra cyclic; 4 April 2006 C -N -CB-N 1 0.000 0.000 1 guess (intracyclic; 3 Aug 2006 CA-N -CB-N 1 0.000 0.000 1 guess (intracyclic in aromatic rings); 3 Aug 2006 CA-N -CB-N 1 0.000 0.000 1 guess (intracyclic in aromatic rings, e.g. pyridone); 3 Aug 2006 H -N -CB-N 1 0.000 0.000 1 guess for intra cyclic; 3 Aug 2006 C -N -CB-NB 1 0.000 0.000 1 fused intra cyclic; 19 July 2006 CA-N -CB-NB 1 0.000 0.000 1 fused intra cyclic; 19 July 2006 C -N -CB-NC 1 0.000 0.000 1 fused intra cyclic; 27 April 2006 CA-N -CB-NC 1 0.000 0.000 1 fused intra cyclic; 27 April 2006 CT-N -CB-NC 1 0.000 0.000 1 guess intra cyclic; 4 May 2006 O2-N -CB-NC 4 14.4 180.000 2 From CA-CA-CA-CA Oct 14 2008 CA-N2-CB-CA 4 14.4 180.000 2 From CA-CA-CA-CA Jan 9 2008 CR-N2-CB-CA 4 14.4 180.000 2 From CA-CA-CA-CA Jan 9 2008 CA-N2-CB-CB 1 0.000 0.000 1 guess fused ring system; 27 April 2006 CR-N2-CB-CB 4 14.4 180.000 2 From CA-CA-CA-CA Mar 6 2007 CA-N2-CB-NC 1 0.000 0.000 1 guess fused ring system; 27 April 2006 CR-N2-CB-NC 4 14.4 180.000 2 From CA-CA-CA-CA Mar 6 2007 CJ-CJ-CC-CC 1 0.050 180.000 -4 RHF/6-31G(d) opt fit Oct21 2010 CJ-CJ-CC-CC 1 0.250 0.000 -3 RHF/6-31G(d) opt fit Oct21 2010 CJ-CJ-CC-CC 1 0.010 180.000 2 RHF/6-31G(d) opt fit Oct21 2010 HC-CJ-CC-CC 1 0.050 180.000 -4 RHF/6-31G(d) opt fit Oct21 2010 HC-CJ-CC-CC 1 0.150 0.000 -3 RHF/6-31G(d) opt fit Oct21 2010 HC-CJ-CC-CC 1 0.150 180.000 2 RHF/6-31G(d) opt fit Oct21 2010 CJ-CJ-CC-CR 1 0.300 0.000 1 RHF/6-31G(d,p) opt Sept 2 2008 HC-CJ-CC-CR 1 0.220 0.000 -3 RHF/6-31G(d,p) opt Sept 2 2008 HC-CJ-CC-CR 1 0.000 0.000 -2 HC-CJ-CC-CR 1 0.400 0.000 1 CJ-CJ-CC-CW 1 0.300 180.000 1 RHF/6-31G(d,p) opt Sept 2 2008 HC-CJ-CC-CW 1 0.220 180.000 -3 RHF/6-31G(d,p) opt Sept 2 2008 HC-CJ-CC-CW 1 0.000 180.000 -2 HC-CJ-CC-CW 1 0.400 180.000 1 CM-CM-CC-CC 4 2.500 180.000 2 From X-CA-CR-X HA-CM-CC-CC 4 1.500 180.000 2 From X-CA-CR-X CM-CM-CC-CW 4 2.500 180.000 2 From X-CA-CR-X HA-CM-CC-CW 4 1.500 180.000 2 From X-CA-CR-X CA-CP-CC-CB 1 0.000 0.000 1 guess; July 4 2005 CP-CP-CC-CB 1 0.000 0.000 1 guess; July 4 2005 CA-CP-CC-CW 1 0.000 0.000 1 guess; July 4 2005 CP-CP-CC-CW 1 0.000 0.000 1 guess; July 4 2005 NB-CR-CC-CW 0 0.000 0.000 1 OH-CR-CC-CW 0 0.000 0.000 1 OS-CR-CC-CW 0 0.000 0.000 1 NB-CR-CC-HA 0 0.000 0.000 1 OH-CR-CC-HA 0 0.500 0.000 1 estimated OS-CR-CC-HA 0 0.000 0.000 1 CA-N3-CC-CC 1 0.000 0.000 1 guess H -N3-CC-CC 1 0.000 0.000 1 guess CA-N3-CC-CW 1 0.000 0.000 1 guess CT-N3-CC-CW 1 0.000 0.000 1 guess H -N3-CC-CW 1 0.000 0.000 1 guess CA-N3-CC-NB 1 0.000 0.000 1 guess CT-N3-CC-NB 1 0.000 0.000 1 guess H -N3-CC-NB 1 0.000 0.000 1 guess O2-P -CC-CC 1 1.000 0.000 1 dummy O2-P -CC-CW 1 1.000 0.000 1 dummy CT-S -CC-CB 1 0.000 0.000 1 CW-S -CC-CB 1 0.300 180.000 2 from CA-S-CA-CA; 3 June 2005 CA-S -CC-CC 1 0.300 180.000 2 CT-S -CC-CC 1 0.300 180.000 2 from CA-S-CA-CA C*-S -CC-CT 4 15.00 180.000 2 five member aromatic ring C*-S -CC-CW 4 15.00 180.000 2 five member aromatic ring CA-S -CC-CW 1 0.000 0.000 1 guess CT-S -CC-CW 1 0.000 0.000 1 CW-S -CC-CW 1 0.300 180.000 2 from CA-S-CA-CA; 3 June 2005 CA-S -CC-NB 1 0.000 0.000 1 guesse CT-S -CC-NB 1 0.000 0.000 1 guess CA-SO-CC-CB 2 3.5 180.000 2 taken from O-SO-CW-CC June 29 2007 N3-SO-CC-CB 1 0.750 0.000 1 taken from CT-N3-SO-O Dec 4 2000 O -SO-CC-CB 1 0.750 0.000 1 taken from CT-N3-SO-O June 29 2007 CA-SO-CC-CC 2 3.5 180.000 2 taken from O-SO-CW-CC June 29 2007 N -SO-CC-CC 1 0.000 0.000 2 guess N3-SO-CC-CC 1 0.750 0.000 1 taken from CT-N3-SO-O Dec 4 2000 O -SO-CC-CC 1 0.750 0.000 1 taken from CT-N3-SO-O Dec 4 2000 O2-SO-CC-CC 2 3.5 180.000 2 taken from O-SO-CW-CC Nov 11 2009 CA-SO-CC-CW 2 3.5 180.000 2 taken from O-SO-CW-CC June 29 2007 CT-SO-CC-CW 1 0.750 0.000 1 taken from CT-N3-SO-O Dec 4 2000 N -SO-CC-CW 1 0.000 0.000 2 guess N3-SO-CC-CW 1 0.750 0.000 1 taken from CT-N3-SO-O Dec 4 2000 O -SO-CC-CW 1 0.750 0.000 1 taken from CT-N3-SO-O Dec 4 2000 O2-SO-CC-CW 2 3.5 180.000 2 taken from O-SO-CW-CC Nov 11 2009 N3-SO-CC-NB 1 0.750 0.000 1 taken from CT-N3-SO-O Mar 28 2001 O -SO-CC-NB 1 0.750 0.000 1 taken from CT-N3-SO-O Dec 4 2000 CJ-CJ-CJ-CT 1 3.000 0.000 -2 fit to RHF/6-31G(d) CJ-CJ-CJ-CT 1 2.700 0.000 1 fit to RHF/6-31G(d) CT-CJ-CJ-CT 1 0.000 0.000 2 accounted for in other terms HC-CJ-CJ-CT 1 0.000 0.000 2 accounted for in other terms CJ-CJ-CJ-HC 1 3.000 0.000 -2 fit to RHF/6-31G(d) CJ-CJ-CJ-HC 1 2.700 0.000 1 fit to RHF/6-31G(d) CJ-CJ-CJ-X 1 3.000 0.000 -2 fit to RHF/6-31G(d) CJ-CJ-CJ-X 1 2.700 0.000 1 fit to RHF/6-31G(d) CC-CR-CJ-CJ 1 0.050 180.000 -4 RHF/6-31G(d) opt fit Oct21 2010 CC-CR-CJ-CJ 1 0.250 0.000 -3 RHF/6-31G(d) opt fit Oct21 2010 CC-CR-CJ-CJ 1 0.010 180.000 2 RHF/6-31G(d) opt fit Oct21 2010 NB-CR-CJ-CJ 1 0.300 0.000 -3 RHF/6-31G(d) opt fit Oct21 2010 NB-CR-CJ-CJ 1 0.950 180.000 -2 RHF/6-31G(d) opt fit Oct21 2010 NB-CR-CJ-CJ 1 0.275 180.000 1 RHF/6-31G(d) opt fit Oct21 2010 CC-CR-CJ-HC 1 0.050 180.000 -4 RHF/6-31G(d) opt fit Oct21 2010 CC-CR-CJ-HC 1 0.150 0.000 -3 RHF/6-31G(d) opt fit Oct21 2010 CC-CR-CJ-HC 1 0.150 180.000 2 RHF/6-31G(d) opt fit Oct21 2010 NB-CR-CJ-HC 1 0.000 0.000 1 RHF/6-31G(d) opt fit Oct21 2010 C -CT-CJ-CJ 1 0.000 0.000 1 from CJ-CJ-CT-CR CA-CT-CJ-CJ 1 0.000 0.000 1 guess oct 26 2004 CJ-CT-CJ-CJ 1 0.000 0.000 1 guess mar 30 2001 CR-CT-CJ-CJ 1 0.000 0.000 1 aproximated 5/19/1999 CT-CT-CJ-CJ 1 1.000 0.000 3 fit to RHF/6-31G(d) CW-CT-CJ-CJ 1 1.000 0.000 3 from CT-CT-CJ-CJ Nov_13_2003 H1-CT-CJ-CJ 1 1.000 0.000 1 by comparision HC-CT-CJ-CJ 3 2.600 0.000 3 fit to RHF/6-31G(d) N -CT-CJ-CJ 1 1.000 0.000 1 by comparision N3-CT-CJ-CJ 9 1.400 0.000 3 compare to X-CT-CT-X OH-CT-CJ-CJ 1 1.000 0.000 3 by comparison above S -CT-CJ-CJ 1 1.000 0.000 3 by comparison above CT-CT-CJ-CT 9 1.400 0.000 3 compare to X-CT-CT-X HC-CT-CJ-CT 1 0.000 0.000 1 kept zero in fit C -CT-CJ-HC 1 0.000 0.000 1 from CR-CT-CJ-HC CA-CT-CJ-HC 1 0.000 0.000 1 guess oct 26 2004 CJ-CT-CJ-HC 1 0.000 0.000 1 guess mar 30 2001 CR-CT-CJ-HC 1 0.000 0.000 1 kept zero in fit CT-CT-CJ-HC 1 0.000 0.000 1 kept zero in fit CW-CT-CJ-HC 1 0.000 0.000 1 from CT-CT-CJ-HC Nov_13_2003 H1-CT-CJ-HC 1 1.000 0.000 1 by comparision HC-CT-CJ-HC 1 0.000 0.000 1 kept zero in fit N -CT-CJ-HC 1 1.000 0.000 1 by comparision N3-CT-CJ-HC 9 1.400 0.000 3 compare to X-CT-CT-X OH-CT-CJ-HC 1 0.000 0.000 1 guess mar 30 2001 S -CT-CJ-HC 1 0.000 0.000 1 from CT-CT-CJ-HC Dec 1 2004 HC-CT-CJ-HP 1 0.000 0.000 1 HC-CJ-CT-HC CT-CT-CJ-N 9 1.400 0.000 3 compare to X-CT-CT-X OH-CT-CJ-N 9 1.400 0.000 3 compare to X-CT-CT-X S -CT-CJ-N 1 1.000 0.000 3 by comparison above HC-CT-CJ-N3 9 1.400 0.000 3 from N3-CT-CJ-HC CT-CT-CJ-OH 1 1.000 0.000 3 compared to CT-CT-CJ-CJ Dec 1 2004 H1-CT-CJ-OH 1 1.000 0.000 1 by comparision HC-CT-CJ-OH 1 0.000 0.000 1 unknow Dec 1 2004 C -N -CJ-C 1 0.0 0.000 1 dummy guess (had to get going) March 30 2004 H -N -CJ-C 1 0.0 0.000 1 dummy guess (had to get going) March 30 2004 C -N -CJ-CJ 1 2.000 0.000 2 fit to RHF/6-31G(d) H -N -CJ-CJ 1 0.000 0.000 1 C -N -CJ-CT 1 0.500 180.000 -4 from C-N-CT-CT C -N -CJ-CT 1 0.150 180.000 -3 from C-N-CT-CT C -N -CJ-CT 1 0.530 0.000 1 from C-N-CT-CT H -N -CJ-CT 1 0.000 0.000 1 kept zero in fit C -N -CJ-H1 1 0.000 0.000 1 set to zero for CJ-CJ-C-O C -N -CJ-HC 1 0.000 0.000 1 H -N -CJ-HC 1 0.000 0.000 1 CB-N*-CJ-CJ 1 0.065 180.000 -4 From CA-CA-CJ-CJ June 29 2007 CB-N*-CJ-CJ 1 0.550 180.000 2 CR-N*-CJ-CJ 1 0.065 180.000 -4 From CA-CA-CJ-CJ June 29 2007 CR-N*-CJ-CJ 1 0.550 180.000 2 CW-N*-CJ-CJ 2 1.000 0.000 -3 B3LYP/6-31G(d,p) Apr 24 2008 CW-N*-CJ-CJ 2 3.500 0.000 -2 B3LYP/6-31G(d,p) Apr 24 2008 CW-N*-CJ-CJ 2 0.500 0.000 1 B3LYP/6-31G(d,p) Apr 24 2008 CB-N*-CJ-H1 1 0.000 0.000 1 guess June 29 2007 CR-N*-CJ-H1 1 0.000 0.000 1 guess June 29 2007 CW-N*-CJ-H1 1 0.000 0.000 1 Set to Zero Apr 24 2008 CA-N2-CJ-CJ 1 0.065 180.000 -4 guess from CA-CA-CJ-CJ June 29 2007 CA-N2-CJ-CJ 1 0.550 180.000 2 CA-N2-CJ-H1 1 0.000 0.000 1 guess June 29 2007 CT-N3-CJ-CJ 1 1.000 0.000 3 from CT-CT-CJ-CJ H -N3-CJ-CJ 1 2.700 0.000 1 from CJ-CJ-CJ-HC SO-N3-CJ-CJ 1 1.000 0.000 3 from S-CT-CJ-CJ CJ-N3-CJ-CT 9 1.400 0.000 3 from CT-CJ-CT-CT CT-N3-CJ-CT 9 1.400 0.000 3 N3-CT-CJ-CJ H -N3-CJ-CT 1 0.000 0.000 1 from H-N-CJ-CT CJ-N3-CJ-H1 1 2.700 0.000 1 from CJ-CJ-CJ-HC CT-N3-CJ-H1 9 1.400 0.000 3 from N-CT-CJ-HC H -N3-CJ-H1 1 0.000 0.000 1 from HC-CJ-CT-HC SO-N3-CJ-H1 1 0.000 0.000 1 CJ-N3-CJ-HP 1 2.700 0.000 1 from CJ-CJ-CJ-HC CT-N3-CJ-HP 1 0.000 0.000 1 from H-N-CJ-CT H -N3-CJ-HP 1 0.000 0.000 1 from HC-CJ-CT-HC HO-OH-CJ-CJ 1 0.400 0.000 -3 calc RHF/6-311G(d) Dec 1 2004 HO-OH-CJ-CJ 1 0.500 0.000 -2 calc RHF/6-311G(d) Dec 1 2004 HO-OH-CJ-CJ 1 0.700 0.000 1 calc RHF/6-311G(d) Dec 1 2004 HO-OH-CJ-CT 1 0.400 0.000 -3 calc RHF/6-311G(d) Dec 1 2004 HO-OH-CJ-CT 1 0.500 0.000 -2 calc RHF/6-311G(d) Dec 1 2004 HO-OH-CJ-CT 1 0.700 0.000 1 calc RHF/6-311G(d) Dec 1 2004 HO-OH-CJ-H1 1 0.400 0.000 -3 calc RHF/6-311G(d) Dec 1 2004 HO-OH-CJ-H1 1 0.500 0.000 -2 calc RHF/6-311G(d) Dec 1 2004 HO-OH-CJ-H1 1 0.700 0.000 1 calc RHF/6-311G(d) Dec 1 2004 CA-OS-CJ-CJ 1 0.000 0.000 1 guess; 26 April 2006 CA-OS-CJ-H1 1 0.000 0.000 1 guess; 26 April 2006 CA-S -CJ-CJ 1 0.000 0.000 1 guess; 25 august 2009 CA-S -CJ-H1 1 0.000 0.000 1 guess; 26 august 2009 CT-CR-CM-CA 1 0.000 0.000 1 guess NB-CR-CM-CA 1 0.000 0.000 1 guess CC-CR-CM-CM 1 0.2500 180.000 -3 RHF/6-31G(d) torsion fit Aug 25 2008 CC-CR-CM-CM 1 1.0000 180.000 -2 RHF/6-31G(d) torsion fit Aug 25 2008 CC-CR-CM-CM 1 0.4000 180.000 1 RHF/6-31G(d) torsion fit Aug 25 2008 CT-CR-CM-CM 1 0.000 0.000 1 guess N*-CR-CM-CM 1 0.2500 180.000 -3 From CM-CM-CR-CC Feb 10 2010 N*-CR-CM-CM 1 1.0000 180.000 -2 From CM-CM-CR-CC Feb 10 2010 N*-CR-CM-CM 1 0.4000 180.000 1 From CM-CM-CR-CC Feb 10 2010 NB-CR-CM-CM 1 0.000 0.000 1 guess OS-CR-CM-CM 1 1.000 180.000 2 guess S -CR-CM-CM 4 2.500 180.000 2 From X-CA-CR-X CC-CR-CM-CT 1 0.2500 0.000 -3 RHF/6-31G(d) torsion fit Aug 25 2008 CC-CR-CM-CT 1 1.4000 180.000 -2 RHF/6-31G(d) torsion fit Aug 25 2008 CC-CR-CM-CT 1 0.4000 0.000 1 RHF/6-31G(d) torsion fit Aug 25 2008 CT-CR-CM-CT 1 0.000 0.000 1 guess N*-CR-CM-CT 1 0.2500 180.000 -3 From CM-CM-CR-CC Feb 10 2010 N*-CR-CM-CT 1 1.0000 180.000 -2 From CM-CM-CR-CC Feb 10 2010 N*-CR-CM-CT 1 0.4000 180.000 1 From CM-CM-CR-CC Feb 10 2010 NB-CR-CM-CT 1 0.000 0.000 1 guess OS-CR-CM-CT 1 1.000 180.000 2 guess NB-CR-CM-HA 4 2.500 180.000 2 From X-CA-CR-X S -CR-CM-HA 4 2.500 180.000 2 From X-CA-CR-X CT-CR-CM-NB 1 0.000 0.000 1 guess NB-CR-CM-NB 1 0.000 0.000 1 guess CM-CT-CM-CM 1 0.450 0.000 -3 from ab initio mt CM-CT-CM-CM 1 0.250 180.000 2 from ab initio mt HC-CT-CM-CM 1 1.000 180.000 3 from ab initio mt C -CW-CM-CM 4 14.500 180.000 2 from X-CA-Ca-X apr 20 2001 CC-CW-CM-CM 1 1.000 180.000 1 guess planar pi mar 13 2001 NA-CW-CM-CM 1 1.000 180.000 1 guess planar pi mar 13 2001 OS-CW-CM-CM 4 2.500 180.000 2 From X-CA-CR-X S -CW-CM-CM 4 2.500 180.000 2 From X-CA-CR-X CC-CW-CM-CT 1 1.000 180.000 2 guess OS-CW-CM-CT 1 1.000 180.000 2 guess C -CW-CM-HA 4 14.500 180.000 2 from X-CA-Ca-X apr 20 2001 CC-CW-CM-HA 1 1.000 180.000 1 guess planar pi mar 13 2001 NA-CW-CM-HA 1 1.000 180.000 1 guess planar pi mar 13 2001 OS-CW-CM-HA 4 1.500 180.000 2 From X-CA-CR-X S -CW-CM-HA 4 1.500 180.000 2 From X-CA-CR-X C -N -CM-CM 1 0.000 0.000 1 CT-N -CM-CM 1 0.000 0.000 1 guess H -N -CM-CM 1 0.000 0.000 1 guess C -N -CM-H4 1 0.000 0.000 1 CT-N -CM-H4 1 0.000 0.000 1 guess H -N -CM-H4 1 0.000 0.000 1 guess CA-N2-CM-CM 4 2.500 180.000 2 From X-CA-N-X H -N2-CM-CM 4 2.500 180.000 2 From X-CA-N-X CA-N2-CM-H4 4 2.500 180.000 2 From X-CA-N-X H -N2-CM-H4 4 2.500 180.000 2 From X-CA-N-X CM-NB-CM-C 1 0.000 0.000 1 guess C -NB-CM-CA 1 0.000 0.000 1 guess C -NB-CM-CM 1 2.500 180.000 1 guess planar; 3 June 2005 CM-NB-CM-CM 0 0.000 0.000 1 CR-NB-CM-CM 1 0.000 0.000 1 guess NB-NB-CM-CM 1 0.000 0.000 1 guess CM-NB-CM-CR 1 0.000 0.000 1 guess CM-NB-CM-CT 0 0.000 0.000 1 CT-NB-CM-CT 1 1.000 0.000 1 guess NB-NB-CM-CT 0 0.000 0.000 1 C -NB-CM-H4 1 0.500 180.000 1 guess CM-NB-CM-H4 0 0.000 0.000 1 CR-NB-CM-H4 1 0.000 0.000 1 guess CT-NB-CM-H4 1 0.000 0.000 1 guess NB-NB-CM-H4 0 0.000 0.000 1 CM-NB-CM-N 0 0.000 0.000 1 CT-NB-CM-N 1 1.000 0.000 1 guess HO-OH-CM-C 2 0.500 0.000 1 HX-OH-CM-C 2 0.500 0.000 1 Analog to HO-OH-CM-C, 28 Sept 2004 (HX is like HO but avoid electrostatic singularities in ketal and aminal because it has a small Lennard Jones volume) HO-OH-CM-CM 2 0.500 0.000 1 HX-OH-CM-CM 2 0.500 0.000 1 Analog to HX-OH-CM-CM, 28 Sept 2004 (HX is like HO but avoid electrostatic singularities in ketal and aminal because it has a small Lennard Jones volume) CA-OS-CM-C 1 0.000 0.000 1 guess CT-OS-CM-C 1 0.000 0.000 1 guess CA-OS-CM-CM 1 0.000 0.000 1 guess CT-OS-CM-CM 1 0.000 0.000 1 guess CW-OS-CM-CM 1 1.350 180.000 2 From X-CA-OS-X SO-OS-CM-CM 1 0.000 0.000 1 guess CA-OS-CM-CT 1 0.000 0.000 1 guess CT-OS-CM-CT 1 0.000 0.000 1 guess CA-OS-CM-H4 1 1.350 180.000 2 From X-CA-OS-X CT-OS-CM-H4 1 0.000 0.000 1 guess SO-OS-CM-H4 1 0.000 0.000 1 guess O2-P -CM-CM 1 1.000 0.000 1 dummy O2-P -CM-CT 1 1.000 0.000 1 dummy CA-S -CM-C 1 0.300 180.000 2 from CA-S-CA-CA CA-S -CM-CM 1 0.000 0.000 1 CT-S -CM-CM 1 0.000 0.000 1 guess CA-S -CM-CT 1 0.000 0.000 1 CT-S -CM-CT 1 0.000 0.000 1 guess CA-S -CM-H4 1 0.000 180.000 2 from CA-CA-S-CT CT-S -CM-H4 1 0.100 180.000 2 guess CC-CW-CP-CA 1 0.000 0.000 1 guess, rigid fused aryls; 19 May 2005 S -CW-CP-CA 1 0.000 0.000 1 guess, rigid fused aryls; 19 May 2005 CC-CW-CP-CP 1 0.000 0.000 1 guess, rigid fused aryls; 19 May 2005 S -CW-CP-CP 1 0.000 0.000 1 guess, rigid fused aryls; 19 May 2005 C -N -CP-CA 4 14.500 180.000 2 from X-C-CA-X Nov 2 2005 H -N -CP-CA 4 14.500 180.000 2 from X-C-CA-X Nov 2 2005 C -N -CP-CP 4 14.500 180.000 2 from X-C-CA-X Nov 2 2005 H -N -CP-CP 4 14.500 180.000 2 from X-C-CA-X Nov 2 2005 CA-NA-CP-CA 1 0.000 0.000 1 guess for rigid systems; 13 April 2005 H -NA-CP-CA 1 0.000 0.000 1 guess for rigid systems; 13 April 2005 CA-NA-CP-CP 1 0.000 0.000 1 guess for rigid systems; 13 April 2005 H -NA-CP-CP 1 0.000 0.000 1 guess for rigid systems; 13 April 2005 CA-OS-CP-CA 1 0.000 0.000 1 guess for rigid systems; 13 April 2005 CA-OS-CP-CP 1 0.000 0.000 1 guess for rigid systems; 13 April 2005 CA-S -CP-CA 1 0.000 0.000 1 guess for rigid systems; 13 April 2005 CA-S -CP-CP 1 0.000 0.000 1 guess for rigid systems; 13 April 2005 O2-CR-CR-CA 1 0.000 0.000 1 guess CA-CR-CR-CT 1 0.000 0.000 1 guess CT-CR-CR-CT 0 0.000 0.000 1 N -CR-CR-CT 1 0.000 0.000 1 guess NB-CR-CR-CT 0 0.000 0.000 1 CT-CR-CR-H4 0 0.000 0.000 1 N -CR-CR-H4 1 0.000 0.000 1 guess N3-CR-CR-H4 1 0.000 0.000 1 guess NB-CR-CR-H4 0 0.000 0.000 1 CA-CR-CR-NB 1 0.000 0.000 1 guess N -CR-CR-NB 1 0.000 0.000 1 guess N3-CR-CR-NB 1 0.000 0.000 1 guess NB-CR-CR-NB 0 0.000 0.000 1 O2-CR-CR-NB 1 0.000 0.000 1 guess CT-CR-CR-S 0 0.000 0.000 1 NB-CR-CR-S 0 0.000 0.000 1 CA-N2-CR-N* 1 0.000 0.000 1 guess H -N2-CR-N* 1 0.000 0.000 1 guess CA-N2-CR-NB 1 0.000 0.000 1 guess H -N2-CR-NB 1 1.000 180.000 2 guess H -N2-CR-OS 1 1.000 180.000 2 guess CA-N3-CR-CR 1 0.000 0.000 1 guess H -N3-CR-CR 1 0.000 0.000 1 guess CA-N3-CR-N* 1 0.000 0.000 1 guess CT-N3-CR-N* 1 0.000 0.000 1 guess H -N3-CR-N* 1 0.000 0.000 1 guess CA-N3-CR-NB 1 0.000 0.000 1 guess CT-N3-CR-NB 1 0.000 0.000 1 guess H -N3-CR-NB 1 0.000 0.000 1 guess CA-N3-CR-OS 1 0.000 0.000 1 guess CT-N3-CR-OS 1 0.000 0.000 1 guess H -N3-CR-OS 1 0.000 0.000 1 guess CT-N3-CR-S 1 0.000 0.000 1 guess Jan 15 2002 HO-OH-CR-CC 2 0.500 0.000 1 estimated HX-OH-CR-CC 2 0.500 0.000 1 Analog to HO-OH-CR-CC, 28 Sept 2004 (HX is like HO but avoid electrostatic singularities in ketal and aminal because it has a small Lennard Jones volume) HO-OH-CR-NB 0 0.000 0.000 1 HX-OH-CR-NB 0 0.000 0.000 1 Analog to HX-OH-CR-NB, 28 Sept 2004 (HX is like HO but avoid electrostatic singularities in ketal and aminal because it has a small Lennard Jones volume) HO-OH-CR-OS 1 1.000 180.000 2 guess HX-OH-CR-OS 1 1.000 180.000 2 Analog to HO-OH-CR-OS, 28 Sept 2004 (HX is like HO but avoid electrostatic singularities in ketal and aminal because it has a small Lennard Jones volume) N -SO-CR-CA 1 0.000 0.000 2 guess NB-SO-CR-CA 1 0.000 0.000 1 guess O -SO-CR-CA 1 0.000 0.000 2 guess CT-SO-CR-CC 2 0.600 0.000 2 guess by analogy with CT-SO-CA-CA with a lower barrier; 21 Feb 2006 O -SO-CR-CC 1 0.000 0.000 1 guess; 21 Feb 2006 CT-SO-CR-NB 2 0.600 0.000 2 guess, by analogy with CT-SO-CA-CA with a lower barrier; 21 Feb 2006 N -SO-CR-NB 1 0.000 0.000 2 guess NB-SO-CR-NB 1 0.000 0.000 1 guess O -SO-CR-NB 1 0.000 0.000 2 guess CT-SO-CR-S 2 0.600 0.000 2 guess; by analogy with CT-SO-CA-CA with a lower barrier; 21 Feb 2006 N -SO-CR-S 1 0.000 0.000 2 guess O -SO-CR-S 1 0.000 0.000 2 guess S -CW-CT-H1 1 0.260 0.000 -2 RHF/6-31G(d) opt Sept 20 2009 S -CW-CT-H1 1 0.350 180.000 1 RHF/6-31G(d) opt Sept 20 2009 S -CW-CT-N 1 0.285 270.000 -4 RHF/6-31G(d) opt Sept 20 2009 S -CW-CT-N 1 0.669 0.000 -3 RHF/6-31G(d) opt Sept 20 2009 S -CW-CT-N 1 0.310 180.000 -2 RHF/6-31G(d) opt Sept 20 2009 S -CW-CT-N 1 0.548 270.000 -2 RHF/6-31G(d) opt Sept 20 2009 S -CW-CT-N 1 0.263 270.000 -1 RHF/6-31G(d) opt Sept 20 2009 S -CW-CT-N 1 0.222 0.000 1 RHF/6-31G(d) opt Sept 20 2009 S -CW-CT-N3 1 0.988 0.000 -4 RHF/6-31G(d) opt Sept 20 2009 S -CW-CT-N3 1 0.258 0.000 -3 RHF/6-31G(d) opt Sept 20 2009 S -CW-CT-N3 1 0.805 0.000 -2 RHF/6-31G(d) opt Sept 20 2009 S -CW-CT-N3 1 2.059 270.000 -2 RHF/6-31G(d) opt Sept 20 2009 S -CW-CT-N3 1 1.710 90.000 1 RHF/6-31G(d) opt Sept 20 2009 C -NB-CT-C 1 1.000 0.000 1 guess CR-NB-CT-C 1 0.000 0.000 1 guess CR-NB-CT-CA 1 0.000 0.000 2 guess NB-NB-CT-CA 1 0.000 0.000 1 guess CM-NB-CT-CM 1 0.000 0.000 1 guess NB-NB-CT-CM 1 0.000 0.000 1 guess C -NB-CT-CT 1 1.000 0.000 1 guess CM-NB-CT-CT 1 0.000 0.000 1 guess CR-NB-CT-CT 1 0.000 0.000 1 guess NB-NB-CT-CT 0 0.000 0.000 1 NB-NB-CT-CW 0 0.000 0.000 1 C -NB-CT-H1 1 0.500 0.000 1 guess CM-NB-CT-H1 1 0.000 0.000 1 guess CR-NB-CT-H1 1 0.000 0.000 1 guess NB-NB-CT-H1 0 0.000 0.000 1 CR-NB-CT-H2 1 0.000 0.000 1 guess NB-NB-CT-H2 0 0.000 0.000 1 CC-NB-CT-HP 1 0.000 0.000 1 guess CR-NB-CT-HP 1 0.000 0.000 1 guess NB-NB-CT-N 0 0.000 0.000 1 CR-NB-CT-N3 1 0.000 0.000 1 guess CR-NB-CT-NB 1 0.000 0.000 1 guess NB-NB-CT-NB 0 0.000 0.000 1 CR-NB-CT-OS 1 0.000 0.000 1 guess NB-NB-CT-OS 1 0.000 0.000 1 guess NB-NB-CT-SO 1 0.000 0.000 1 guess CA-NC-CT-CA 6 0.00 0.000 2. taken from X -CA-CT-X June 14 2007 CA-NC-CT-HP 6 0.00 0.000 2. taken from X -CA-CT-X June 14 2007 CA-ND-CT-C 9 1.400 0.000 3 from X-CT-CT-X Jan 30 2002 CT-ND-CT-C 1 0.000 0.000 1 dummy CA-ND-CT-CT 2 4.000 180.000 1 ********* CT-ND-CT-CT 9 1.400 0.000 3 from X-CT-CT-X Jan 30 2002 CA-ND-CT-H1 1 0.000 0.000 1 dummy CT-ND-CT-H1 1 0.000 0.000 1 dummy NJ-NJ-CT-CA 1 0.000 0.000 2 NJ-NJ-CT-CT 1 0.000 0.000 2 NL-NL-CT-CA 1 0.000 0.000 2 guess NL-NL-CT-H1 1 0.000 0.000 2 guess O2-P -CT-CT 1 1.000 0.000 1 dummy O2-P -CT-F 1 1.000 0.000 1 dummy O2-P -CT-H1 1 0.000 0.000 1 dummy O2-P -CT-HC 1 0.000 0.000 1 dummy O2-P -CT-N 1 0.000 0.000 1 dummy CT-S -CT-CA 1 0.300 0.000 -1 fit to RHF/6-31G(d) CT-S -CT-CA 1 0.350 0.000 3 march 17 1998 H -S -CT-H 3 1.000 0.000 3 from parmC96 CT-SO-CT-CT 1 0.800 0.000 3 RHF/6-41G(d,p) Dec 12 1997 CT-SO-CT-H1 1 0.250 0.000 1 RHF/6-41G(d,p) Dec 12 1997 O -SO-CT-H1 1 0.000 0.000 1 RHF/6-41G(d,p) Dec 12 1997 C -N -CW-C 1 1.000 180.000 2 guess May 19 2006 CB-N -CW-C 1 1.000 180.000 2 guess May 19 2006 CT-N -CW-C 1 1.000 180.000 1 in a rigid ring; 12 dec 2006 CW-N -CW-C 1 1.000 180.000 2 guess May 19 2006 C -N -CW-CA 1 1.000 180.000 2 guess CA-N -CW-CA 1 1.000 180.000 2 guess CT-N -CW-CA 2 4.900 180.000 2 guess Dec 6 2005 H -N -CW-CA 1 1.100 180.000 1 guess Aug 31 2006 C -N -CW-CC 1 1.000 180.000 2 guess CA-N -CW-CC 1 1.000 180.000 2 guess CB-N -CW-CC 1 1.000 180.000 2 guess May 19 2006 CT-N -CW-CC 1 1.000 180.000 2 guess CW-N -CW-CC 1 1.000 180.000 2 guess May 19 2006 H -N -CW-CC 1 1.000 0.000 1 guess C -N -CW-CT 1 1.000 180.000 2 guess CW-N -CW-CT 1 1.000 180.000 2 guess May 19 2006 H -N -CW-CT 1 1.000 180.000 2 guess C -N -CW-H4 1 1.000 0.000 2 guess CT-N -CW-H4 1 0.000 0.000 1 guess H -N -CW-H4 1 1.000 0.000 1 guess C -N -CW-NA 1 1.000 180.000 2 guess 16 May 2005 CT-N -CW-NA 1 1.000 180.000 2 guess 3 June 2005 H -N -CW-NA 1 0.000 0.000 1 guess 16 May 2005 C -N -CW-OS 1 1.000 180.000 2 guess CA-N -CW-OS 1 0.000 0.000 1 guess CT-N -CW-OS 1 1.000 180.000 2 guess H -N -CW-OS 1 1.000 180.000 2 guess C -N -CW-S 1 1.000 180.000 2 guess H -N -CW-S 1 1.000 180.000 2 guess CA-N3-CW-CC 1 0.000 0.000 1 guess CT-N3-CW-CC 1 0.000 0.000 1 guess H -N3-CW-CC 1 0.000 0.000 1 guess CA-N3-CW-NA 1 0.000 0.000 1 guess CT-N3-CW-NA 1 0.000 0.000 1 guess H -N3-CW-NA 1 0.000 0.000 1 guess CA-N3-CW-OS 1 0.000 0.000 1 guess CT-N3-CW-OS 1 0.000 0.000 1 guess H -N3-CW-OS 1 0.000 0.000 1 guess H -N3-CW-S 1 0.000 0.000 1 guess CA-NC-CW-C 2 9.600 180.000 2 ff94 X-CA-NC-X CA-NC-CW-CC 2 9.600 180.000 2 ff94 X-CA-NC-X CA-NC-CW-OS 2 9.600 180.000 2 ff94 X-CA-NC-X N -SO-CW-CA 1 0.000 0.000 2 guess NB-SO-CW-CA 1 0.000 0.000 1 guess O -SO-CW-CA 1 0.000 0.000 2 guess N -SO-CW-CC 1 0.000 0.000 2 guess N3-SO-CW-CC 2 3.500 180.000 2 guess 0.75 times X-C-OS-X NB-SO-CW-CC 1 0.000 0.000 1 guess O -SO-CW-CC 2 3.500 180.000 2 guess 0.75 times X-C-OS-X N3-SO-CW-NA 2 3.500 180.000 2 guess 0.75 times X-C-OS-X, 2 Sept 2004 O -SO-CW-NA 2 3.500 180.000 2 similar to O -SO-CW-CC, 2 Sept 2004 N3-SO-CW-OS 2 3.500 180.000 2 guess 0.75 times X-C-OS-X O -SO-CW-OS 2 3.500 180.000 2 guess 0.75 times X-C-OS-X N3-SO-CW-S 2 3.500 180.000 2 guess 0.75 times X-C-OS-X O -SO-CW-S 2 3.500 180.000 2 guess 0.75 times X-C-OS-X C -N -N -C 0 0.000 0.000 1 CM-N -N -C 1 0.000 0.000 1 from other-N-N- dummies apr 20 2001 CT-N -N -C 0 0.000 0.000 1 CT-N -N -CT 0 0.000 0.000 1 C -N -N -H 0 0.000 0.000 1 CM-N -N -H 1 0.000 0.000 1 from other-N-N- dummies apr 20 2001 CT-N -N -H 0 0.000 0.000 1 CT-N3-N -C 1 0.000 0.000 1 dummy CT-N3-N -CA 1 0.000 0.000 1 guess CT-N3-N -CT 1 0.000 0.000 1 dummy CT-N3-N -H 1 0.000 0.000 1 guess june 25 2009 CC-NA-N -C 4 14.4 180.000 2 from CA-CA-CA-CA April 9 2009 CW-NA-N -C 4 14.4 180.000 2 from CA-CA-CA-CA April 9 2009 H -NA-N -C 4 14.4 180.000 2 from CA-CA-CA-CA April 9 2009 CC-NA-N -CT 4 14.4 180.000 2 from CA-CA-CA-CA April 9 2009 CW-NA-N -CT 4 14.4 180.000 2 from CA-CA-CA-CA April 9 2009 H -NA-N -CT 4 14.4 180.000 2 from CA-CA-CA-CA April 9 2009 CR-NB-N -C 1 0.000 0.000 1 guess CR-NB-N -CT 1 0.000 0.000 1 guess CR-NB-N -H 1 2.000 180.000 2 guess Mar 6 2007 CA-NC-N -C 1 0.000 0.000 1 guess CP-NC-N -C 4 14.4 180.000 2 from CA-CA-CA-CA Aug 30 2010 CR-NC-N -C 1 0.000 0.000 1 guess CA-NC-N -CA 1 0.000 0.000 1 guess CA-NC-N -CM 1 0.000 0.000 1 guess CA-NC-N -CT 1 0.000 0.000 1 guess CP-NC-N -CT 4 14.4 180.000 2 from CA-CA-CA-CA Aug 30 2010 CR-NC-N -CT 1 0.000 0.000 1 guess CA-NC-N -H 4 2.500 180.000 2 From X-CA-CR-X Oct 23 2006 CC-OS-N -C 1 0.000 0.000 1 to be calculated CT-OS-N -C 1 0.000 0.000 1 guess NB-OS-N -C 1 1.000 0.000 1 guess CC-OS-N -CT 1 0.000 0.000 1 to be calculated CC-OS-N -H 4 2.500 180.000 2 From X-CA-CR-X Oct 23 2006 CT-OS-N -H 1 0.000 0.000 1 guess NB-OS-N -H 1 1.000 180.000 1 guess CW-S -N -C 1 2.000 180.000 2 guess Mar 6 2007 CW-S -N -CT 1 2.000 180.000 2 guess Mar 6 2007 CA-SO-N -C 1 0.000 0.000 2 guess CC-SO-N -C 1 0.000 0.000 2 guess CR-SO-N -C 1 0.000 0.000 2 guess CT-SO-N -C 1 0.500 0.000 -3 taken from CT-N3-SO-CA CT-SO-N -C 1 1.750 0.000 -2 taken from CT-N3-SO-CA CT-SO-N -C 1 1.500 0.000 1 taken from CT-N3-SO-CA CW-SO-N -C 1 0.000 0.000 2 guess N2-SO-N -C 1 0.000 0.000 1 guess O -SO-N -C 1 0.750 0.000 1 taken from CT-N3-SO-O CR-NB-N*-NB 0 0.000 0.000 1 CA-NC-N*-CR 1 0.000 0.000 1 guess CA-NC-N*-CW 1 0.500 180.000 2 guess Jan 9 2008 CA-NC-N*-NB 1 0.000 0.000 1 guess NB-OS-N*-CR 1 0.000 0.000 1 guess NB-OS-N*-CW 1 0.000 0.000 1 guess CR-NB-N2-CA 2 15.000 180.00 1. std sp2-sp2 aromatic June 14 2007 NB-NB-N2-CA 1 0.000 0.000 1 assumed intracyclic (aryl); 11 Aug 2005 CR-NB-N2-CR 2 15.000 180.000 1. std sp2-sp2 aromatic June 14 2007 NB-NB-N2-CR 1 0.000 0.000 1 assumed intracyclic (aryl); 11 Aug 2005 CT-SO-N2-CA 1 0.000 0.000 1 guess N -SO-N2-CA 1 0.000 0.000 1 guess O -SO-N2-CA 1 0.000 0.000 1 guess O2-SO-N2-CA 1 0.000 0.000 1 guess OS-SO-N2-CA 1 0.000 0.000 1 guess N -SO-N2-CT 1 0.000 0.000 1 guess O -SO-N2-CT 1 0.000 0.000 1 guess O2-SO-N2-CT 1 0.000 0.000 1 guess OS-SO-N2-CT 1 0.000 0.000 1 guess CT-SO-N2-H 1 0.000 0.000 1 guess O -SO-N2-H 1 0.000 0.000 1 guess O2-SO-N2-H 1 1.000 180.000 -1 taken from H-N3-SO-O O2-SO-N2-H 1 0.250 0.000 3 Taken from H-N3-SO-O CT-N3-N3-CT 2 0.750 0.000 -3 MP2/6-31G(d,p) 7/23/98 CT-N3-N3-CT 2 4.250 0.000 -2 MP2/6-31G(d,p) 7/23/98 CT-N3-N3-CT 2 3.000 0.000 1 MP2/6-31G(d,p) 7/23/98 CT-N3-N3-H 2 0.800 0.000 -3 MP2/6-31G(d,p) 7/24/98 CT-N3-N3-H 2 4.300 0.000 -2 MP2/6-31G(d,p) 7/24/98 CT-N3-N3-H 2 2.400 0.000 1 MP2/6-31G(d,p) 7/24/98 H -N3-N3-H 2 0.250 0.000 -3 MP2/6-31G(d,p) 7/23/98 H -N3-N3-H 2 3.750 0.000 -2 MP2/6-31G(d,p) 7/23/98 H -N3-N3-H 2 1.500 0.000 1 MP2/6-31G(d,p) 7/23/98 NB-NB-N3-SO 1 0.000 0.000 1 guess CA-SO-N3-CA 1 0.500 0.000 -3 similar to case with CT instead of CA CA-SO-N3-CA 1 1.750 0.000 -2 similar to case with CT instead of CA CA-SO-N3-CA 1 1.500 0.000 1 similar to case with CT instead of CA CT-SO-N3-CA 2 1.0 90.000 -3 Fit to CA-CA-N3-SO/CA-N3-SO-CT surface CT-SO-N3-CA 2 2.75 0.000 2 Fit to CA-CA-N3-SO/CA-N3-SO-CT surface O -SO-N3-CA 1 0.750 0.000 1 similar to case with CT instead of CA CA-SO-N3-CJ 1 0.500 0.000 -3 from CT-N3-SO-CA CA-SO-N3-CJ 1 1.750 0.000 -2 from CT-N3-SO-CA CA-SO-N3-CJ 1 1.500 0.000 1 from CT-N3-SO-CA CC-SO-N3-CJ 1 0.500 0.000 -3 from CT-N3-SO-CA CC-SO-N3-CJ 1 1.750 0.000 -2 from CT-N3-SO-CA CC-SO-N3-CJ 1 1.500 0.000 1 from CT-N3-SO-CA O -SO-N3-CJ 1 0.750 0.000 1 from CT-N3-SO-O O2-SO-N3-CJ 1 0.200 0.000 -3 Taken from CT-N3-SO-O2 fit Nov 5 2009 O2-SO-N3-CJ 1 0.300 180.000 -2 Taken from CT-N3-SO-O2 fit Nov 5 2009 O2-SO-N3-CJ 1 0.700 0.000 1 Taken from CT-N3-SO-O2 fit Nov 5 2009 CA-SO-N3-CT 1 0.500 0.000 -3 RHF/6-41G(d,p) Dec 12 1997 CA-SO-N3-CT 1 1.750 0.000 -2 RHF/6-41G(d,p) Dec 12 1997 CA-SO-N3-CT 1 1.500 0.000 1 RHF/6-41G(d,p) Dec 12 1997 CC-SO-N3-CT 1 0.500 0.000 -3 Similar to CA-SO-N3-CT, , 2 Sept 2004 CC-SO-N3-CT 1 1.750 0.000 -2 " CC-SO-N3-CT 1 1.500 0.000 1 " CT-SO-N3-CT 1 2.500 0.000 -1 RHF/6-41G(d,p) Dec 12 1997 CT-SO-N3-CT 1 0.750 0.000 3 RHF/6-41G(d,p) Dec 12 1997 CW-SO-N3-CT 1 0.500 0.000 -3 Similar to CA-SO-N3-CT, , 2 Sept 2004 CW-SO-N3-CT 1 1.750 0.000 -2 " CW-SO-N3-CT 1 1.500 0.000 1 " O -SO-N3-CT 1 0.750 0.000 1 RHF/6-41G(d,p) Dec 12 1997 O2-SO-N3-CT 1 0.200 0.000 -3 RHF/6-31G(d) opt scan fit Jan 16 2009 O2-SO-N3-CT 1 0.300 180.000 -2 RHF/6-31G(d) opt scan fit Jan 16 2009 O2-SO-N3-CT 1 0.700 0.000 1 RHF/6-31G(d) opt scan fit Jan 16 2009 CA-SO-N3-H 1 0.500 0.000 -3 RHF/6-41G(d,p) Dec 12 1997 CA-SO-N3-H 1 0.000 0.000 1 RHF/6-41G(d,p) Dec 12 1997 CC-SO-N3-H 1 0.500 0.000 -3 Taken from H-N3-SO-CA CC-SO-N3-H 1 0.000 0.000 1 Taken from H-N3-SO-CA CT-SO-N3-H 1 0.000 0.000 1 RHF/6-41G(d,p) Dec 12 1997 CW-SO-N3-H 1 0.500 0.000 -3 from H-N3-SO-CA CW-SO-N3-H 1 0.000 0.000 1 from H-N3-SO-CA O -SO-N3-H 1 1.000 180.000 -1 RHF/6-41G(d,p) Dec 12 1997 O -SO-N3-H 1 0.250 0.000 3 RHF/6-41G(d,p) Dec 12 1997 CT-SO-N3-NB 1 0.000 0.000 1 guess O -SO-N3-NB 1 0.000 0.000 1 guess CA-S -NB-CC 1 0.000 0.000 1 dummy CR-S -NB-CR 1 0.000 0.000 1 guess July 30 2003 CW-S -NB-CR 1 0.000 0.000 1 guess CT-SO-NB-C* 2 0.080 0.000 -6 RHF/6-31G(d) Mar 7 2007 CT-SO-NB-C* 2 0.815 0.000 -5 RHF/6-31G(d) Mar 7 2007 CT-SO-NB-C* 2 0.027 0.000 -4 RHF/6-31G(d) Mar 7 2007 CT-SO-NB-C* 2 0.037 0.000 -3 RHF/6-31G(d) Mar 7 2007 CT-SO-NB-C* 2 2.658 180.000 -2 RHF/6-31G(d) Mar 7 2007 CT-SO-NB-C* 2 1.854 0.000 1 RHF/6-31G(d) Mar 7 2007 O -SO-NB-C* 1 0.071 0.000 -6 RHF/6-31G(d) Mar 7 2007 O -SO-NB-C* 1 0.697 0.000 -5 RHF/6-31G(d) Mar 7 2007 O -SO-NB-C* 1 0.208 180.000 -4 RHF/6-31G(d) Mar 7 2007 O -SO-NB-C* 1 3.931 180.000 -2 RHF/6-31G(d) Mar 7 2007 O -SO-NB-C* 1 1.940 180.000 -3 RHF/6-31G(d) Mar 7 2007 O -SO-NB-C* 1 2.448 0.000 1 RHF/6-31G(d) Mar 7 2007 CR-SO-NB-CR 1 0.000 0.000 1 guess CW-SO-NB-CR 1 0.000 0.000 1 guess O -SO-NB-CR 1 0.000 0.000 1 guess CR-SO-NB-NB 1 0.000 0.000 1 guess CW-SO-NB-NB 1 0.000 0.000 1 guess O -SO-NB-NB 1 0.000 0.000 1 guess CA-NC-NC-CA 1 0.000 0.000 1 intracyclic, guess, 15 Nov 2005 CB-NC-NC-CB 1 0.000 0.000 1 intracyclic, guess, 6 April 2005 CA-NL-NL-NL 1 0.000 0.000 2 guess CT-NL-NL-NL 1 0.000 0.000 2 guess N2-SO-OS-C 1 0.000 0.000 1 guess O2-SO-OS-C 1 0.000 0.000 1 guess CA-SO-OS-CA 3 0.75 0.000 3. taken from X -OS-P -X June 14 2007 O2-SO-OS-CA 3 0.75 0.000 3. taken from X -OS-P -X June 14 2007 CT-SO-OS-CM 1 0.000 0.000 1 guess O2-SO-OS-CM 1 0.000 0.000 1 guess CT-SO-OS-CT 1 0.000 0.000 1 guess N2-SO-OS-CT 1 0.000 0.000 1 guess O2-SO-OS-CT 1 0.000 0.000 1 guess C -S -S -CT 1 3.50 0.000 -2. Taken from CT-S-S-CT June 25 2010 C -S -S -CT 1 0.60 0.000 3. Taken from CT-S-S-CT June 25 2010 IMPROPER X -C*-C*-X 1.100 180.000 2 5-memb Ar db X -CP-C*-X 1.100 180.000 2 5-memb Ar db X -CP-C*-X 1.100 180.000 2 5-memb Ar db X -S -C*-X 1.100 180.000 2 thiophene X -X -C -NB 10.500 180.000 2 imide from ff94 X-X-C-O X -X -CA-CL 1.100 180.000 2 ff94 X-X-CA-HA X -X -CA-F 1.100 180.000 2 Ar-F;ff94 X-X-CA-HA X -X -CA-OS 1.100 180.000 2 ff94 X-X-CA-HA X -CB-CB-X 1.100 180.000 2 indole bridgehead X -X -CC-X 1.100 180.000 2 guess generic 5cyc X -X -CM-CA 1.100 180.000 2 planar db X -X -CM-CM 1.100 180.000 2 planar db X -X -CM-CT 1.100 180.000 2 planar db X -X -CP-X 1.100 180.000 2 planar ar X -X -CR-X 1.100 180.000 2 guess generic 5cyc X -X -CW-X 1.100 180.000 2 guess generic 5cyc X -X -N*-X 1.100 180.000 2 guess generic 5cyc X -X -NA-X 1.100 180.000 2 guess generic 5cyc CA-CA-CA-CA 1.100 180.000 2 naph;ff94 X-X-CA-HA CA-CA-CA-CP 1.100 180.000 2 naph;ff94 X-X-CA-HA CA-CA-CA-NC 1.100 180.000 2 quin;ff94 X-X-CA-HA CP-CP-CA-CA 1.100 180.000 2 Ph-Ph;ff94 CA-CA-C-OH CA-CR-CC-CW 10.500 180.000 2 guess Feb3/2000 NB-CR-CC-CT 10.500 180.000 2 guess Feb3/2000 CT-N*-CR-NB 10.500 180.000 2 guess Feb10/2000 S -NB-CR-S 10.500 180.000 2 guess Nov 4 2003 to keep a benzothiophene planar with the sulfur substituant. CA-NB-N*-CR 10.500 180.000 2 guess Feb11/2000 CT-NB-N*-CR 10.500 180.000 2 guess Feb18/2000 NB-NB-N*-NB 1.000 180.000 2 NONBON BR 2.05 0.35 Bondi extrap from CL (Sep2000) C2 1.9080 0.0860 From aromatic carbons CA,C,CM CJ 1.9080 0.1094 set to CT values CL 1.948 0.265 Covalent Cl (J.P.C B,v102,p8070(1998) CP 1.9080 0.0860 ff94 CA I 2.18 0.4 Bondi extrap from CL (Sep2000) ND 1.824 0.17 Taken from parm94.dat NJ 1.824 0.17 Taken from parm94.dat NL 1.824 0.17 Taken from parm94.dat OP 1.7682 0.1521 H3O+ taken from TIP3P water model SD 2.0000 0.2500 by analogy with S and SH SO 2.0000 0.2500 by analogy with S and SH FE 0.8 0.0003 Rough fit April2003 ZN 1.10 0.0125 From Parm99 : Zn2+, Merz,PAK, JACS,113,8262,(1991); added by 26 Feb 2006 MG 0.7926 0.8947 From Parm99 : Mg2+ Aqvist JPC 1990,94,8021: added by 26 Feb 2006 HX 0.6000 0.0157 Same param than H. Sep 28 2004. (HX is like HO but avoid electrostatic singularities in ketal and aminal because it has a small Lennard Jones volume)