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                     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
Modified: Wed Nov 25 01:10:00 1998 GMT
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