Hydrogen-bonding interactions ----------------------------- This file lists the hbond dimers and associated monomers, and gives the atoms in the dimer associated in the one or two hydrogen-bonding interactions X-H...Z characterized in the MMFF papers. The dimers are given in the order in which they are listed in the papers. Class is 1 for pure-water dimers, 2 for other neutral-neutral dimers, and 3 for neutral-ionic dimers. Scaled QM interaction energies are given in the most recent paper (T. A. Halgren, J. Comp. Chem., to be published) by multiplying the computed HF/6-31G* interaction energy by 1.15 for Class 1 or by 1.10 for Class 2; the HF/6-31G* interaction energy is used without scaling for Class 3. Scaled QM heteroatom distances are obtained by multiplying the HF/6-31G* X...Z distance by 0.92 for Class 1 or Class 2, or by 0.96 for Class 3. Dimer --Monomers-- Class X1-H1..Z1 [X2-H2..Z2] --------------------------------------------------- HB01A OH09A OH09A 1 4 5 1 HB01B OH09A OH09A 1 1 3 4 4 5 1 HB02A OH01A OH09A 2 7 8 2 HB02B OH01A OH09A 2 2 6 7 HB03A OH01A OH01A 2 8 12 2 HB30A OR06A OH09A 2 10 12 5 HB04A OH08A OH09A 2 4 9 14 HB04B OH08A OH09A 2 14 15 4 HB44A OH10A OH09A 2 3 7 8 HB44B OH10A OH09A 2 8 9 3 HB18A AR07A OH09A 2 10 12 1 HB10A CA02A CA02A 2 3 8 12 11 16 4 HB11A CA02A OH09A 2 3 8 9 9 10 3 HB47A CA08A OH09A 2 4 8 9 9 10 6 HB47B CA08B OH09A 2 9 11 4 9 11 6 HB47C CA08A OH09A 2 9 11 5 9 10 4 HB48A OR02B OH09A 2 11 13 3 HB21A CE01A OH09A 2 9 11 4 HB21B CE01A OH09A 2 9 11 2 HB22A CO01A OH09A 2 5 7 2 HB23A CO04A OH09A 2 11 13 4 HB05A AM04A OH09A 2 4 6 13 HB05B AM04A OH09A 2 13 14 3 HB06A AM01A AM01A 2 10 12 3 4 6 9 HB06B AM01A AM01A 2 10 11 3 HB35A AM04A AM04A 2 4 6 15 HB35B AM04A AM04A 2 4 6 15 16 18 3 HB36A AM02B OH09A 2 10 11 1 HB36B AM02B OH09A 2 3 6 10 HB51A AM13A OH09A 2 5 13 14 HB51B AM13A OH09A 2 14 16 5 HB07A NH10A NH10A 2 5 8 1 1 4 5 HB07B NH10A NH10A 2 5 6 1 1 3 5 HB08A NH10A OH09A 2 5 6 1 HB09A NH01A OH09A 2 8 10 2 HB12A AR09A OH09A 2 1 6 10 HB12B AR09A OH09A 2 10 11 3 HB13A AR25A OH09A 2 5 12 17 HB14A AR06A OH09A 2 2 1 11 HB17A AR02A OH09A 2 12 13 5 HB25A IM01B OH09A 2 1 5 8 8 10 3 HB26A IM03A OH09A 2 6 8 1 HB27A IM05A OH09A 2 1 6 10 10 11 4 HB43A NH13A OH09A 3 1 4 9 HB29A NH14A OH09A 2 7 13 15 HB29B NH14A OH09A 2 15 17 7 HB31A SR01A OH09A 2 1 3 4 HB32A SR03A OH09A 2 10 12 1 10 11 1 HB33A SR06A OH09A 2 11 12 1 HB19A AR08A OH09A 2 10 12 1 10 11 1 HB34A SR07A OH09A 2 14 15 4 HB37A SR01A SR01A 2 4 6 1 HB38A SR01A OH09A 2 4 5 1 HB39A CA02A NH10A 2 3 8 9 9 11 4 HB20A AR21A OH09A 2 13 15 12 HB45A NH20A OH09A 2 15 17 5 2 6 15 HB46A NH21A OH09A 2 5 14 15 15 16 2 HB24A HL01A OH09A 2 6 7 2 HB49A HL10A OH09A 2 12 13 4 HB50A OR06A NH10A 2 10 11 5 HB15A NC02A OH09A 3 2 8 9 HB28A NC06A OH09A 3 3 8 11 4 10 11 HB40A NC12A OH09A 3 1 6 11 HB41A NC08A OH09A 3 3 8 9 HB41B NC08A OH09A 3 1 5 9 3 7 9 HB42A NC13A OH09A 3 1 3 7 HB16A AN02A OH09A 3 8 9 5 8 10 4