# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 15:42:15 2021
#   Inital geometry file: a 217 line input string
#   Ligand name: 3,3'-(7,12-diethyl-3,8,13,17,22-pentamethyl-22,24-dihydroporphyrin-2,18-diyl)dipropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1c(C)c\2[nH]c1\C=C3/N(C)/C(=C\c4[nH]c(\C=C5/N\C(=C\2)C(=C5CCC(O)=O)C)c(CCC(O)=O)c4C)C(=C3C)CC
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 H02  H02  '3,3'-(7,12-diethyl-3,8,13,17,22-pentamethyl-22,24-dihydroporphyrin-2,18-diyl)dipropanoic acid'  ligand  85  43  .  2021-08-11  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_H02
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 H02  CBA   C  CH3   0  -0.656   6.0035   5.5113   9.9414
 H02  CAA   C  CH2   0  -0.543   5.4568   6.8132  10.5297
 H02  C3A   C  CR5   0   0.055   6.0998   8.0182   9.9305
 H02  C2A   C  CR5   0   0.000   5.6762   8.7627   8.8825
 H02  CMA   C  CH3   0  -0.762   4.4325   8.6021   8.0823
 H02  C1A   C  CR5   0   0.387   6.6562   9.8108   8.6327
 H02  CHA   C  C1    0  -0.505   6.6199  10.7382   7.6477
 H02  NA    N  NR15  0  -0.805   7.6335   9.6754   9.6122
 H02  C4A   C  CR5   0   0.381   7.3798   8.5484  10.3835
 H02  CHB   C  C1    0  -0.504   8.1853   8.0540  11.3484
 H02  C1B   C  C     0   0.296   9.4612   8.6283  11.7339
 H02  NB    N  NT    0  -0.530   9.6522   9.9802  11.9354
 H02  CCB   C  CH3   0  -0.541   8.5946  10.8956  12.3181
 H02  C2B   C  C     0  -0.057  10.6763   7.9933  11.8969
 H02  CMB   C  CH3   0  -0.750  10.9445   6.5383  11.6959
 H02  C3B   C  C     0  -0.000  11.6389   8.9908  12.2018
 H02  CAB   C  CH2   0  -0.521  13.1094   8.7812  12.3660
 H02  CBB   C  CH3   0  -0.656  13.8409   8.6336  11.0325
 H02  C4B   C  C     0   0.282  10.9841  10.2064  12.2114
 H02  CHC   C  C1    0  -0.491  11.5350  11.5327  12.4224
 H02  C1C   C  C     0   0.395  11.2876  12.6041  11.6393
 H02  NC    N  NC1   0  -0.816  10.4872  12.6202  10.5048
 H02  C2C   C  C     0  -0.002  11.8143  13.9553  11.7875
 H02  CMC   C  CH3   0  -0.760  12.6767  14.3655  12.9268
 H02  C3C   C  C     0   0.060  11.3820  14.6989  10.7426
 H02  CAC   C  CH2   0  -0.572  11.6874  16.1293  10.4491
 H02  CBC   C  CH2   0  -0.549  12.7983  16.2550   9.3954
 H02  CGC   C  C     0   0.534  13.0989  17.6742   8.9957
 H02  O1C   O  OH1   0  -0.591  13.3083  18.4596  10.0466
 H02  O2C   O  O     0  -0.443  13.1622  18.0688   7.8576
 H02  C4C   C  C     0   0.397  10.5567  13.8596   9.8842
 H02  CHD   C  C1    0  -0.519   9.9523  14.2132   8.7265
 H02  C1D   C  CR5   0   0.325   9.0594  13.4132   7.9316
 H02  ND    N  NR15  0  -0.769   8.3606  12.3338   8.4156
 H02  C4D   C  CR5   0   0.331   7.5337  11.8281   7.4405
 H02  C3D   C  CR5   0  -0.033   7.7491  12.5696   6.2898
 H02  CMD   C  CH3   0  -0.762   7.0928  12.3453   4.9672
 H02  C2D   C  CR5   0   0.018   8.7137  13.5617   6.5975
 H02  CAD   C  CH2   0  -0.552   9.2632  14.5855   5.6585
 H02  CBD   C  CH2   0  -0.575   8.3254  15.7810   5.5150
 H02  CGD   C  C     0   0.551   8.8536  16.8510   4.6003
 H02  O1D   O  OH1   0  -0.597   8.0082  17.8720   4.4930
 H02  O2D   O  O     0  -0.445   9.9136  16.8133   4.0264
 H02  HBA1  H  HCH3  0   0.228   5.8152   5.4583   8.8688
 H02  HBA2  H  HCH3  0   0.225   7.0800   5.4256  10.0927
 H02  HBA3  H  HCH3  0   0.234   5.5309   4.6473  10.4092
 H02  HAA1  H  HCH2  0   0.251   4.3772   6.8533  10.3750
 H02  HAA2  H  HCH2  0   0.243   5.6092   6.8164  11.6118
 H02  HMA1  H  HCH3  0   0.255   3.8117   7.7944   8.4656
 H02  HMA2  H  HCH3  0   0.249   3.8360   9.5160   8.0893
 H02  HMA3  H  HCH3  0   0.250   4.6616   8.3780   7.0384
 H02  HHA   H  H     0   0.255   5.8162  10.6529   6.9276
 H02  HNA   H  HNR5  0   0.387   8.5886   9.9358   9.4197
 H02  HHB   H  H     0   0.248   7.8957   7.1168  11.8083
 H02  HCB1  H  HCH3  0   0.257   8.8340  11.3606  13.2732
 H02  HCB2  H  HCH3  0   0.239   8.4467  11.6891  11.5887
 H02  HCB3  H  HCH3  0   0.263   7.6642  10.3456  12.4247
 H02  HMB1  H  HCH3  0   0.234  11.2777   6.3181  10.6785
 H02  HMB2  H  HCH3  0   0.235  11.7267   6.1830  12.3683
 H02  HMB3  H  HCH3  0   0.236  10.0576   5.9309  11.8789
 H02  HAB1  H  HCH2  0   0.229  13.5454   9.6141  12.9233
 H02  HAB2  H  HCH2  0   0.228  13.2888   7.8897  12.9741
 H02  HBB1  H  HCH3  0   0.222  13.4534   7.7890  10.4611
 H02  HBB2  H  HCH3  0   0.220  13.7208   9.5293  10.4216
 H02  HBB3  H  HCH3  0   0.224  14.9092   8.4701  11.1833
 H02  HHC   H  H     0   0.251  12.2615  11.6560  13.2166
 H02  HNC   H  HNC1  0   0.389  10.3759  11.7783   9.9611
 H02  HMC1  H  HCH3  0   0.251  13.5683  13.7385  12.9875
 H02  HMC2  H  HCH3  0   0.252  13.0069  15.3984  12.8354
 H02  HMC3  H  HCH3  0   0.252  12.1504  14.2627  13.8777
 H02  HAC1  H  HCH2  0   0.264  10.7848  16.6361  10.0976
 H02  HAC2  H  HCH2  0   0.271  11.9873  16.6358  11.3664
 H02  HBC1  H  HCH2  0   0.286  13.7179  15.8105   9.7879
 H02  HBC2  H  HCH2  0   0.268  12.5401  15.7006   8.4937
 H02  HO1C  H  HOH1  0   0.482  13.5075  19.3615   9.7532
 H02  HHD   H  H     0   0.245  10.1531  15.2098   8.3540
 H02  HND   H  HNR5  0   0.399   8.1812  12.1991   9.3982
 H02  HMD1  H  HCH3  0   0.240   6.0566  12.6922   4.9603
 H02  HMD2  H  HCH3  0   0.243   7.6115  12.8810   4.1717
 H02  HMD3  H  HCH3  0   0.241   7.0779  11.2902   4.6904
 H02  HAD1  H  HCH2  0   0.245  10.2417  14.9247   6.0047
 H02  HAD2  H  HCH2  0   0.254   9.4326  14.1369   4.6761
 H02  HBD1  H  HCH2  0   0.284   7.3476  15.4605   5.1427
 H02  HBD2  H  HCH2  0   0.285   8.1309  16.2313   6.4934
 H02  HO1D  H  HOH1  0   0.478   8.3797  18.5486   3.9076

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 H02  CBA  CAA   single    1.530  0.020  1.530
 H02  CBA  HBA1  single    0.970  0.020  1.090
 H02  CBA  HBA2  single    0.970  0.020  1.090
 H02  CBA  HBA3  single    0.970  0.020  1.090
 H02  CAA  C3A   single    1.491  0.020  1.491
 H02  CAA  HAA1  single    0.970  0.020  1.090
 H02  CAA  HAA2  single    0.970  0.020  1.090
 H02  C3A  C2A   aromatic  1.354  0.020  1.354
 H02  C3A  C4A   aromatic  1.458  0.020  1.458
 H02  C2A  CMA   single    1.488  0.020  1.488
 H02  C2A  C1A   aromatic  1.456  0.020  1.456
 H02  CMA  HMA1  single    0.970  0.020  1.090
 H02  CMA  HMA2  single    0.970  0.020  1.090
 H02  CMA  HMA3  single    0.970  0.020  1.090
 H02  C1A  CHA   single    1.353  0.020  1.353
 H02  C1A  NA    aromatic  1.390  0.020  1.390
 H02  CHA  C4D   double    1.437  0.020  1.437
 H02  CHA  HHA   single    0.930  0.020  1.080
 H02  NA   C4A   aromatic  1.389  0.020  1.389
 H02  NA   HNA   single    0.890  0.020  1.040
 H02  C4A  CHB   single    1.351  0.020  1.351
 H02  CHB  C1B   double    1.451  0.020  1.451
 H02  CHB  HHB   single    0.930  0.020  1.080
 H02  C1B  NB    single    1.380  0.020  1.380
 H02  C1B  C2B   single    1.381  0.020  1.381
 H02  NB   C4B   single    1.379  0.020  1.379
 H02  NB   CCB   single    1.450  0.020  1.450
 H02  CCB  HCB1  single    0.970  0.020  1.090
 H02  CCB  HCB2  single    0.970  0.020  1.090
 H02  CCB  HCB3  single    0.970  0.020  1.090
 H02  C2B  CMB   single    1.493  0.020  1.493
 H02  C2B  C3B   double    1.419  0.020  1.419
 H02  CMB  HMB1  single    0.970  0.020  1.090
 H02  CMB  HMB2  single    0.970  0.020  1.090
 H02  CMB  HMB3  single    0.970  0.020  1.090
 H02  C3B  C4B   single    1.381  0.020  1.381
 H02  C3B  CAB   single    1.494  0.020  1.494
 H02  CAB  CBB   single    1.528  0.020  1.528
 H02  CAB  HAB1  single    0.970  0.020  1.090
 H02  CAB  HAB2  single    0.970  0.020  1.090
 H02  CBB  HBB1  single    0.970  0.020  1.090
 H02  CBB  HBB2  single    0.970  0.020  1.090
 H02  CBB  HBB3  single    0.970  0.020  1.090
 H02  C4B  CHC   double    1.452  0.020  1.452
 H02  CHC  C1C   single    1.350  0.020  1.350
 H02  CHC  HHC   single    0.930  0.020  1.080
 H02  C1C  NC    aromatic  1.389  0.020  1.389
 H02  C1C  C2C   aromatic  1.458  0.020  1.458
 H02  NC   C4C   aromatic  1.388  0.020  1.388
 H02  NC   HNC   single    0.890  0.020  1.040
 H02  C2C  C3C   aromatic  1.353  0.020  1.353
 H02  C2C  CMC   single    1.487  0.020  1.487
 H02  CMC  HMC1  single    0.970  0.020  1.090
 H02  CMC  HMC2  single    0.970  0.020  1.090
 H02  CMC  HMC3  single    0.970  0.020  1.090
 H02  C3C  C4C   aromatic  1.457  0.020  1.457
 H02  C3C  CAC   single    1.492  0.020  1.492
 H02  CAC  CBC   single    1.536  0.020  1.536
 H02  CAC  HAC1  single    0.970  0.020  1.090
 H02  CAC  HAC2  single    0.970  0.020  1.090
 H02  CBC  CGC   single    1.505  0.020  1.505
 H02  CBC  HBC1  single    0.970  0.020  1.090
 H02  CBC  HBC2  single    0.970  0.020  1.090
 H02  CGC  O2C   double    1.206  0.020  1.206
 H02  CGC  O1C   single    1.329  0.020  1.329
 H02  O1C  HO1C  single    0.850  0.020  0.980
 H02  C4C  CHD   single    1.353  0.020  1.353
 H02  CHD  C1D   double    1.438  0.020  1.438
 H02  CHD  HHD   single    0.930  0.020  1.080
 H02  C1D  C2D   single    1.386  0.020  1.386
 H02  C1D  ND    single    1.374  0.020  1.374
 H02  ND   C4D   single    1.375  0.020  1.375
 H02  ND   HND   single    0.890  0.020  1.040
 H02  C4D  C3D   single    1.386  0.020  1.386
 H02  C3D  CMD   single    1.493  0.020  1.493
 H02  C3D  C2D   double    1.418  0.020  1.418
 H02  CMD  HMD1  single    0.970  0.020  1.090
 H02  CMD  HMD2  single    0.970  0.020  1.090
 H02  CMD  HMD3  single    0.970  0.020  1.090
 H02  C2D  CAD   single    1.494  0.020  1.494
 H02  CAD  CBD   single    1.526  0.020  1.526
 H02  CAD  HAD1  single    0.970  0.020  1.090
 H02  CAD  HAD2  single    0.970  0.020  1.090
 H02  CBD  CGD   single    1.504  0.020  1.504
 H02  CBD  HBD1  single    0.970  0.020  1.090
 H02  CBD  HBD2  single    0.970  0.020  1.090
 H02  CGD  O2D   double    1.206  0.020  1.206
 H02  CGD  O1D   single    1.330  0.020  1.330
 H02  O1D  HO1D  single    0.850  0.020  0.980

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 H02  HBA3  CBA  HBA2  107.83  3.000
 H02  HBA3  CBA  HBA1  107.98  3.000
 H02  HBA2  CBA  HBA1  107.65  3.000
 H02  HBA3  CBA  CAA   110.77  3.000
 H02  HBA2  CBA  CAA   111.49  3.000
 H02  HBA1  CBA  CAA   110.97  3.000
 H02  HAA2  CAA  HAA1  106.15  3.000
 H02  HAA2  CAA  C3A   109.59  3.000
 H02  HAA1  CAA  C3A   109.86  3.000
 H02  HAA2  CAA  CBA   109.48  3.000
 H02  HAA1  CAA  CBA   109.29  3.000
 H02  C3A   CAA  CBA   112.28  3.000
 H02  C4A   C3A  C2A   108.38  3.000
 H02  C4A   C3A  CAA   123.20  3.000
 H02  C2A   C3A  CAA   128.36  3.000
 H02  C1A   C2A  CMA   123.23  3.000
 H02  C1A   C2A  C3A   108.55  3.000
 H02  CMA   C2A  C3A   128.22  3.000
 H02  HMA3  CMA  HMA2  107.02  3.000
 H02  HMA3  CMA  HMA1  107.70  3.000
 H02  HMA2  CMA  HMA1  107.91  3.000
 H02  HMA3  CMA  C2A   111.16  3.000
 H02  HMA2  CMA  C2A   111.29  3.000
 H02  HMA1  CMA  C2A   111.56  3.000
 H02  NA    C1A  CHA   126.75  3.000
 H02  NA    C1A  C2A   106.39  3.000
 H02  CHA   C1A  C2A   126.86  3.000
 H02  HHA   CHA  C4D   115.84  3.000
 H02  HHA   CHA  C1A   116.75  3.000
 H02  C4D   CHA  C1A   127.41  3.000
 H02  HNA   NA   C4A   119.24  3.000
 H02  HNA   NA   C1A   120.41  3.000
 H02  C4A   NA   C1A   109.99  3.000
 H02  CHB   C4A  NA    125.78  3.000
 H02  CHB   C4A  C3A   127.78  3.000
 H02  NA    C4A  C3A   106.44  3.000
 H02  HHB   CHB  C1B   117.68  3.000
 H02  HHB   CHB  C4A   117.42  3.000
 H02  C1B   CHB  C4A   124.70  3.000
 H02  C2B   C1B  NB    108.14  3.000
 H02  C2B   C1B  CHB   128.54  3.000
 H02  NB    C1B  CHB   123.24  3.000
 H02  C4B   NB   CCB   123.23  3.000
 H02  CCB   NB   C1B   123.77  3.000
 H02  C4B   NB   C1B   108.88  3.000
 H02  HCB3  CCB  HCB2  108.59  3.000
 H02  HCB3  CCB  HCB1  108.57  3.000
 H02  HCB2  CCB  HCB1  107.85  3.000
 H02  HCB3  CCB  NB    109.33  3.000
 H02  HCB2  CCB  NB    112.50  3.000
 H02  HCB1  CCB  NB    109.92  3.000
 H02  C3B   C2B  CMB   126.30  3.000
 H02  C3B   C2B  C1B   107.40  3.000
 H02  CMB   C2B  C1B   126.18  3.000
 H02  HMB3  CMB  HMB2  107.35  3.000
 H02  HMB3  CMB  HMB1  106.98  3.000
 H02  HMB2  CMB  HMB1  106.83  3.000
 H02  HMB3  CMB  C2B   111.97  3.000
 H02  HMB2  CMB  C2B   111.30  3.000
 H02  HMB1  CMB  C2B   112.11  3.000
 H02  C4B   C3B  CAB   126.11  3.000
 H02  CAB   C3B  C2B   126.32  3.000
 H02  C4B   C3B  C2B   107.37  3.000
 H02  HAB2  CAB  HAB1  105.79  3.000
 H02  HAB2  CAB  CBB   109.14  3.000
 H02  HAB1  CAB  CBB   109.13  3.000
 H02  HAB2  CAB  C3B   109.68  3.000
 H02  HAB1  CAB  C3B   109.98  3.000
 H02  CBB   CAB  C3B   112.87  3.000
 H02  HBB3  CBB  HBB2  107.95  3.000
 H02  HBB3  CBB  HBB1  107.71  3.000
 H02  HBB2  CBB  HBB1  107.65  3.000
 H02  HBB3  CBB  CAB   111.26  3.000
 H02  HBB2  CBB  CAB   110.89  3.000
 H02  HBB1  CBB  CAB   111.22  3.000
 H02  CHC   C4B  C3B   128.71  3.000
 H02  CHC   C4B  NB    123.07  3.000
 H02  C3B   C4B  NB    108.19  3.000
 H02  HHC   CHC  C1C   117.25  3.000
 H02  HHC   CHC  C4B   117.71  3.000
 H02  C1C   CHC  C4B   124.84  3.000
 H02  C2C   C1C  NC    106.29  3.000
 H02  C2C   C1C  CHC   127.62  3.000
 H02  NC    C1C  CHC   126.08  3.000
 H02  HNC   NC   C4C   120.67  3.000
 H02  HNC   NC   C1C   119.63  3.000
 H02  C4C   NC   C1C   110.30  3.000
 H02  C3C   C2C  CMC   128.71  3.000
 H02  CMC   C2C  C1C   122.90  3.000
 H02  C3C   C2C  C1C   108.39  3.000
 H02  HMC3  CMC  HMC2  107.99  3.000
 H02  HMC3  CMC  HMC1  106.93  3.000
 H02  HMC2  CMC  HMC1  107.58  3.000
 H02  HMC3  CMC  C2C   111.21  3.000
 H02  HMC2  CMC  C2C   111.94  3.000
 H02  HMC1  CMC  C2C   110.97  3.000
 H02  C4C   C3C  CAC   123.54  3.000
 H02  CAC   C3C  C2C   127.83  3.000
 H02  C4C   C3C  C2C   108.62  3.000
 H02  HAC2  CAC  HAC1  106.40  3.000
 H02  HAC2  CAC  CBC   109.89  3.000
 H02  HAC1  CAC  CBC   109.78  3.000
 H02  HAC2  CAC  C3C   109.66  3.000
 H02  HAC1  CAC  C3C   109.80  3.000
 H02  CBC   CAC  C3C   111.19  3.000
 H02  HBC2  CBC  HBC1  106.82  3.000
 H02  HBC2  CBC  CGC   107.91  3.000
 H02  HBC1  CBC  CGC   108.10  3.000
 H02  HBC2  CBC  CAC   110.77  3.000
 H02  HBC1  CBC  CAC   109.17  3.000
 H02  CGC   CBC  CAC   113.81  3.000
 H02  O2C   CGC  O1C   123.00  3.000
 H02  O1C   CGC  CBC   112.27  3.000
 H02  O2C   CGC  CBC   124.72  3.000
 H02  HO1C  O1C  CGC   110.07  3.000
 H02  CHD   C4C  C3C   127.35  3.000
 H02  CHD   C4C  NC    126.42  3.000
 H02  C3C   C4C  NC    106.22  3.000
 H02  HHD   CHD  C1D   115.92  3.000
 H02  HHD   CHD  C4C   116.88  3.000
 H02  C1D   CHD  C4C   127.21  3.000
 H02  C2D   C1D  ND    107.24  3.000
 H02  ND    C1D  CHD   123.92  3.000
 H02  C2D   C1D  CHD   128.83  3.000
 H02  HND   ND   C4D   122.36  3.000
 H02  HND   ND   C1D   122.61  3.000
 H02  C4D   ND   C1D   110.18  3.000
 H02  C3D   C4D  ND    107.38  3.000
 H02  C3D   C4D  CHA   128.63  3.000
 H02  ND    C4D  CHA   123.99  3.000
 H02  C2D   C3D  CMD   126.61  3.000
 H02  C2D   C3D  C4D   107.46  3.000
 H02  CMD   C3D  C4D   125.93  3.000
 H02  HMD3  CMD  HMD2  107.25  3.000
 H02  HMD3  CMD  HMD1  107.00  3.000
 H02  HMD2  CMD  HMD1  106.89  3.000
 H02  HMD3  CMD  C3D   112.09  3.000
 H02  HMD2  CMD  C3D   111.31  3.000
 H02  HMD1  CMD  C3D   112.01  3.000
 H02  CAD   C2D  C3D   126.41  3.000
 H02  CAD   C2D  C1D   125.92  3.000
 H02  C3D   C2D  C1D   107.68  3.000
 H02  HAD2  CAD  HAD1  105.87  3.000
 H02  HAD2  CAD  CBD   109.40  3.000
 H02  HAD1  CAD  CBD   109.71  3.000
 H02  HAD2  CAD  C2D   109.91  3.000
 H02  HAD1  CAD  C2D   110.07  3.000
 H02  CBD   CAD  C2D   111.71  3.000
 H02  HBD2  CBD  HBD1  105.42  3.000
 H02  HBD2  CBD  CGD   108.27  3.000
 H02  HBD1  CBD  CGD   108.38  3.000
 H02  HBD2  CBD  CAD   110.33  3.000
 H02  HBD1  CBD  CAD   110.59  3.000
 H02  CGD   CBD  CAD   113.50  3.000
 H02  O2D   CGD  O1D   122.98  3.000
 H02  O1D   CGD  CBD   111.84  3.000
 H02  O2D   CGD  CBD   125.18  3.000
 H02  HO1D  O1D  CGD   109.95  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 H02  CONST_01  NA    C1A  C2A  C3A     0.00   0.0  0
 H02  CONST_02  C1A   NA   C4A  C3A     0.00   0.0  0
 H02  CONST_03  NA    C4A  C3A  C2A     0.00   0.0  0
 H02  CONST_04  C4A   NA   C1A  C2A     0.00   0.0  0
 H02  CONST_05  C4A   C3A  C2A  C1A     0.00   0.0  0
 H02  CONST_06  C3C   C4C  NC   C1C     0.00   0.0  0
 H02  CONST_07  C4C   C3C  C2C  C1C     0.00   0.0  0
 H02  CONST_08  C3C   C2C  C1C  NC      0.00   0.0  0
 H02  CONST_09  C2C   C3C  C4C  NC      0.00   0.0  0
 H02  CONST_10  C4C   NC   C1C  C2C     0.00   0.0  0
 H02  CONST_11  C1A   C2A  C3A  CAA   180.00   0.0  0
 H02  CONST_12  NA    C4A  C3A  CAA   180.00   0.0  0
 H02  CONST_13  CHB   C4A  C3A  CAA     0.00   0.0  0
 H02  CONST_14  C4A   C3A  C2A  CMA   180.00   0.0  0
 H02  CONST_15  CHA   C1A  C2A  CMA     0.00   0.0  0
 H02  CONST_16  NA    C1A  C2A  CMA   180.00   0.0  0
 H02  CONST_17  CMC   C2C  C1C  CHC     0.00   0.0  0
 H02  CONST_18  CAC   C3C  C2C  C1C   180.00   0.0  0
 H02  CONST_19  CMC   C2C  C1C  NC    180.00   0.0  0
 H02  CONST_20  CAC   C3C  C4C  NC    180.00   0.0  0
 H02  CONST_21  C4C   C3C  C2C  CMC   180.00   0.0  0
 H02  CONST_22  CHD   C4C  C3C  CAC     0.00   0.0  0
 H02  CONST_25  HO1C  O1C  CGC  CBC   180.00   0.0  0
 H02  CONST_26  HO1D  O1D  CGD  CBD   180.00   0.0  0
 H02  Var_01    ND    C4D  CHA  C1A   -19.74   0.0  0
 H02  Var_02    NB    C1B  CHB  C4A    45.31   0.0  0
 H02  Var_03    C1C   CHC  C4B  NB    -46.37   0.0  0
 H02  Var_04    C2D   C1D  CHD  C4C  -160.20   0.0  0
 H02  Var_05    C1B   CHB  C4A  C3A   179.07  30.0  1
 H02  Var_06    C4D   CHA  C1A  C2A   175.73  30.0  1
 H02  Var_07    NC    C1C  CHC  C4B    -0.74  30.0  1
 H02  Var_08    C1D   CHD  C4C  NC      3.50  30.0  1
 H02  Var_09    HHB   CHB  C1B  NB   -140.05   0.0  0
 H02  Var_10    HHD   CHD  C1D  ND   -158.58   0.0  0
 H02  Var_11    HHA   CHA  C4D  ND    160.56   0.0  0
 H02  Var_12    C2A   C3A  CAA  CBA    93.71  30.0  2
 H02  Var_13    CBB   CAB  C3B  C2B    77.48  30.0  3
 H02  Var_14    CBC   CAC  C3C  C2C    99.53  30.0  2
 H02  Var_15    CBD   CAD  C2D  C1D   -98.46  30.0  3
 H02  Var_16    HMA1  CMA  C2A  C3A     2.73  30.0  2
 H02  Var_17    HCB1  CCB  NB   C1B   119.72  30.0  3
 H02  Var_18    HMB1  CMB  C2B  C1B    92.21  30.0  3
 H02  Var_19    HMC1  CMC  C2C  C1C    57.08  30.0  2
 H02  Var_20    HMD1  CMD  C3D  C4D    75.17  30.0  3
 H02  Var_21    CGC   CBC  CAC  C3C   176.65  30.0  3
 H02  Var_22    CGD   CBD  CAD  C2D   178.77  30.0  3
 H02  Var_23    HBA1  CBA  CAA  C3A   -61.13  30.0  3
 H02  Var_24    HBB1  CBB  CAB  C3B   -59.25  30.0  3
 H02  Var_25    O2C   CGC  CBC  CAC  -129.86  30.0  3
 H02  Var_26    O2D   CGD  CBD  CAD    -0.63  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 H02  plan-1  CAA   0.020
 H02  plan-1  C3A   0.020
 H02  plan-1  C2A   0.020
 H02  plan-1  CMA   0.020
 H02  plan-1  C1A   0.020
 H02  plan-1  CHA   0.020
 H02  plan-1  NA    0.020
 H02  plan-1  C4A   0.020
 H02  plan-1  CHB   0.020
 H02  plan-1  HNA   0.020
 H02  plan-2  C4A   0.020
 H02  plan-2  CHB   0.020
 H02  plan-2  C1B   0.020
 H02  plan-2  NB    0.020
 H02  plan-2  CCB   0.020
 H02  plan-2  C2B   0.020
 H02  plan-2  CMB   0.020
 H02  plan-2  C3B   0.020
 H02  plan-2  CAB   0.020
 H02  plan-2  C4B   0.020
 H02  plan-2  CHC   0.020
 H02  plan-2  C1C   0.020
 H02  plan-2  HHB   0.020
 H02  plan-2  HHC   0.020
 H02  plan-3  CHC   0.020
 H02  plan-3  C1C   0.020
 H02  plan-3  NC    0.020
 H02  plan-3  C2C   0.020
 H02  plan-3  CMC   0.020
 H02  plan-3  C3C   0.020
 H02  plan-3  CAC   0.020
 H02  plan-3  C4C   0.020
 H02  plan-3  CHD   0.020
 H02  plan-3  HNC   0.020
 H02  plan-4  C1A   0.020
 H02  plan-4  CHA   0.020
 H02  plan-4  C4C   0.020
 H02  plan-4  CHD   0.020
 H02  plan-4  C1D   0.020
 H02  plan-4  ND    0.020
 H02  plan-4  C4D   0.020
 H02  plan-4  C3D   0.020
 H02  plan-4  CMD   0.020
 H02  plan-4  C2D   0.020
 H02  plan-4  CAD   0.020
 H02  plan-4  HHA   0.020
 H02  plan-4  HHD   0.020
 H02  plan-4  HND   0.020
 H02  plan-5  CBC   0.020
 H02  plan-5  CGC   0.020
 H02  plan-5  O1C   0.020
 H02  plan-5  O2C   0.020
 H02  plan-5  HO1C  0.020
 H02  plan-6  CBD   0.020
 H02  plan-6  CGD   0.020
 H02  plan-6  O1D   0.020
 H02  plan-6  O2D   0.020
 H02  plan-6  HO1D  0.020

