# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 19:21:11 2020
#   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  83  43  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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  -6.8481  -3.2031   0.6417
 H02  CAA   C  CH2    0  -0.533  -6.0543  -2.9314  -0.6369
 H02  C3A   C  CR5    0   0.018  -4.6049  -2.6799  -0.3691
 H02  C2A   C  CR5    0  -0.054  -3.5951  -3.6654  -0.2431
 H02  CMA   C  CH3    0  -0.757  -3.7889  -5.1342  -0.4252
 H02  C1A   C  CR5    0   0.353  -2.4046  -3.0087   0.0432
 H02  CHA   C  C1     0  -0.510  -1.1040  -3.5644   0.2971
 H02  NA    N  NR15   0  -0.757  -2.6802  -1.6675   0.0736
 H02  C4A   C  CR5    0   0.302  -4.0110  -1.4456  -0.1546
 H02  CHB   C  C1     0  -0.466  -4.6236  -0.1448  -0.1067
 H02  C1B   C  CR5    0   0.338  -4.0299   1.0660  -0.1743
 H02  NB    N  NR5    0  -0.621  -2.6670   1.3114  -0.4844
 H02  CCB   C  CH3    0  -0.579  -2.2839   0.8691  -1.8322
 H02  C2B   C  CR5    0   0.009  -4.6700   2.3418   0.0936
 H02  CMB   C  CH3    0  -0.761  -6.1035   2.4736   0.4689
 H02  C3B   C  CR5    0   0.068  -3.7312   3.3146   0.0341
 H02  CAB   C  CH2    0  -0.545  -3.9015   4.7640   0.3452
 H02  CBB   C  CH3    0  -0.655  -3.5948   5.0880   1.8082
 H02  C4B   C  CR5    0   0.326  -2.4497   2.6980  -0.2643
 H02  CHC   C  C1     0  -0.470  -1.2537   3.3242  -0.2956
 H02  C1C   C  CR5    0   0.319   0.0584   2.7420  -0.3817
 H02  NC    N  NR15   0  -0.758   0.3206   1.4289  -0.0942
 H02  C2C   C  CR5    0  -0.041   1.2678   3.3424  -0.7028
 H02  CMC   C  CH3    0  -0.759   1.4856   4.7592  -1.1170
 H02  C3C   C  CR5    0   0.014   2.2777   2.3555  -0.5917
 H02  CAC   C  CH2    0  -0.529   3.7393   2.5751  -0.8168
 H02  CBC   C  CH2    0  -0.577   4.4400   3.1157   0.4290
 H02  CGC   C  C      0   0.411   5.9321   3.4530   0.2646
 H02  O1C   O  OC    -1  -0.632   6.4856   3.9718   1.2573
 H02  O2C   O  O      0  -0.607   6.4751   3.1837  -0.8251
 H02  C4C   C  CR5    0   0.335   1.6627   1.1766  -0.1923
 H02  CHD   C  C1     0  -0.513   2.2730  -0.0889   0.1060
 H02  C1D   C  CR5    0   0.371   1.6716  -1.2861   0.2822
 H02  ND    N  NR15   0  -0.830   0.2994  -1.5491   0.1364
 H02  C4D   C  CR5    0   0.371   0.0796  -2.9161   0.3716
 H02  C3D   C  CR5    0   0.003   1.3590  -3.4957   0.7406
 H02  CMD   C  CH3    0  -0.765   1.5223  -4.9244   1.1209
 H02  C2D   C  CR5    0   0.073   2.3056  -2.5277   0.6948
 H02  CAD   C  CH2    0  -0.546   3.7669  -2.6635   0.9612
 H02  CBD   C  CH2    0  -0.578   4.5533  -2.9145  -0.3249
 H02  CGD   C  C      0   0.416   6.0730  -3.0846  -0.1486
 H02  O1D   O  OC    -1  -0.629   6.7205  -3.2737  -1.1994
 H02  O2D   O  O      0  -0.605   6.5362  -3.0304   1.0070
 H02  HBA1  H  HCH3   0   0.222  -6.7985  -2.3494   1.3189
 H02  HBA2  H  HCH3   0   0.226  -7.8987  -3.3975   0.4216
 H02  HBA3  H  HCH3   0   0.223  -6.4525  -4.0691   1.1743
 H02  HAA1  H  HCH2   0   0.236  -6.1607  -3.7826  -1.3146
 H02  HAA2  H  HCH2   0   0.233  -6.4953  -2.0795  -1.1604
 H02  HMA1  H  HCH3   0   0.238  -4.0560  -5.3834  -1.4550
 H02  HMA2  H  HCH3   0   0.242  -2.8900  -5.7000  -0.1823
 H02  HMA3  H  HCH3   0   0.237  -4.5918  -5.5150   0.2093
 H02  HHA   H  H      0   0.249  -1.0763  -4.6351   0.4542
 H02  HNA   H  HNR5   0   0.397  -2.0594  -0.9651   0.4417
 H02  HHB   H  H      0   0.245  -5.6972  -0.1471   0.0387
 H02  HCB1  H  HCH3   0   0.260  -2.4583  -0.1976  -1.9452
 H02  HCB2  H  HCH3   0   0.242  -2.8551   1.3966  -2.6019
 H02  HCB3  H  HCH3   0   0.260  -1.2271   1.0532  -2.0044
 H02  HMB1  H  HCH3   0   0.247  -6.7436   1.8703  -0.1764
 H02  HMB2  H  HCH3   0   0.252  -6.2734   2.1353   1.4936
 H02  HMB3  H  HCH3   0   0.253  -6.4448   3.5055   0.4031
 H02  HAB1  H  HCH2   0   0.242  -3.2547   5.3596  -0.3039
 H02  HAB2  H  HCH2   0   0.250  -4.9224   5.0724   0.1115
 H02  HBB1  H  HCH3   0   0.227  -4.2645   4.5463   2.4767
 H02  HBB2  H  HCH3   0   0.227  -2.5717   4.8164   2.0680
 H02  HBB3  H  HCH3   0   0.234  -3.7177   6.1539   2.0013
 H02  HHC   H  H      0   0.243  -1.2748   4.4040  -0.2086
 H02  HNC   H  HNR5   0   0.396  -0.3447   0.8217   0.3565
 H02  HMC1  H  HCH3   0   0.238   2.2659   5.2336  -0.5182
 H02  HMC2  H  HCH3   0   0.238   1.7992   4.8353  -2.1610
 H02  HMC3  H  HCH3   0   0.241   0.5849   5.3629  -1.0111
 H02  HAC1  H  HCH2   0   0.222   4.2215   1.6492  -1.1382
 H02  HAC2  H  HCH2   0   0.225   3.8759   3.2812  -1.6399
 H02  HBC1  H  HCH2   0   0.225   3.9170   4.0116   0.7812
 H02  HBC2  H  HCH2   0   0.226   4.3399   2.3899   1.2445
 H02  HHD   H  H      0   0.244   3.3502  -0.0662   0.2092
 H02  HND   H  HNR5   0   0.386  -0.1476  -1.1583  -0.6834
 H02  HMD1  H  HCH3   0   0.247   1.1676  -5.5864   0.3283
 H02  HMD2  H  HCH3   0   0.254   2.5641  -5.1713   1.3152
 H02  HMD3  H  HCH3   0   0.248   0.9478  -5.1676   2.0175
 H02  HAD1  H  HCH2   0   0.233   4.1404  -1.7638   1.4558
 H02  HAD2  H  HCH2   0   0.240   3.9407  -3.4820   1.6611
 H02  HBD1  H  HCH2   0   0.232   4.1623  -3.8122  -0.8157
 H02  HBD2  H  HCH2   0   0.229   4.3769  -2.1015  -1.0369

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    1.529  0.020  1.529
 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    1.495  0.020  1.495
 H02  CAA  HAA1  single    0.970  0.020  1.090
 H02  CAA  HAA2  single    0.970  0.020  1.090
 H02  C3A  C2A   aromatic  1.417  0.020  1.417
 H02  C3A  C4A   aromatic  1.386  0.020  1.386
 H02  C2A  CMA   single    1.493  0.020  1.493
 H02  C2A  C1A   aromatic  1.389  0.020  1.389
 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    1.437  0.020  1.437
 H02  C1A  NA    aromatic  1.370  0.020  1.370
 H02  CHA  C4D   double    1.352  0.020  1.352
 H02  CHA  HHA   single    0.930  0.020  1.080
 H02  NA   C4A   aromatic  1.368  0.020  1.368
 H02  NA   HNA   single    0.860  0.020  1.020
 H02  C4A  CHB   single    1.439  0.020  1.439
 H02  CHB  C1B   double    1.350  0.020  1.350
 H02  CHB  HHB   single    0.930  0.020  1.080
 H02  C1B  NB    single    1.419  0.020  1.419
 H02  C1B  C2B   single    1.452  0.020  1.452
 H02  NB   C4B   single    1.421  0.020  1.421
 H02  NB   CCB   single    1.469  0.020  1.469
 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    1.488  0.020  1.488
 H02  C2B  C3B   double    1.353  0.020  1.353
 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    1.453  0.020  1.453
 H02  C3B  CAB   single    1.492  0.020  1.492
 H02  CAB  CBB   single    1.530  0.020  1.530
 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    1.350  0.020  1.350
 H02  CHC  C1C   single    1.438  0.020  1.438
 H02  CHC  HHC   single    0.930  0.020  1.080
 H02  C1C  NC    aromatic  1.370  0.020  1.370
 H02  C1C  C2C   aromatic  1.388  0.020  1.388
 H02  NC   C4C   aromatic  1.369  0.020  1.369
 H02  NC   HNC   single    0.860  0.020  1.020
 H02  C2C  C3C   aromatic  1.416  0.020  1.416
 H02  C2C  CMC   single    1.492  0.020  1.492
 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  1.388  0.020  1.388
 H02  C3C  CAC   single    1.495  0.020  1.495
 H02  CAC  CBC   single    1.528  0.020  1.528
 H02  CAC  HAC1  single    0.970  0.020  1.090
 H02  CAC  HAC2  single    0.970  0.020  1.090
 H02  CBC  CGC   single    1.539  0.020  1.539
 H02  CBC  HBC1  single    0.970  0.020  1.090
 H02  CBC  HBC2  single    0.970  0.020  1.090
 H02  CGC  O2C   deloc     1.247  0.020  1.247
 H02  CGC  O1C   deloc     1.249  0.020  1.249
 H02  C4C  CHD   single    1.436  0.020  1.436
 H02  CHD  C1D   double    1.351  0.020  1.351
 H02  CHD  HHD   single    0.930  0.020  1.080
 H02  C1D  C2D   single    1.454  0.020  1.454
 H02  C1D  ND    single    1.405  0.020  1.405
 H02  ND   C4D   single    1.404  0.020  1.404
 H02  ND   HND   single    0.890  0.020  1.040
 H02  C4D  C3D   single    1.452  0.020  1.452
 H02  C3D  CMD   single    1.488  0.020  1.488
 H02  C3D  C2D   double    1.355  0.020  1.355
 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    1.492  0.020  1.492
 H02  CAD  CBD   single    1.528  0.020  1.528
 H02  CAD  HAD1  single    0.970  0.020  1.090
 H02  CAD  HAD2  single    0.970  0.020  1.090
 H02  CBD  CGD   single    1.539  0.020  1.539
 H02  CBD  HBD1  single    0.970  0.020  1.090
 H02  CBD  HBD2  single    0.970  0.020  1.090
 H02  CGD  O2D   deloc     1.246  0.020  1.246
 H02  CGD  O1D   deloc     1.249  0.020  1.249

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  107.84  3.000
 H02  HBA3  CBA  HBA1  107.56  3.000
 H02  HBA2  CBA  HBA1  107.97  3.000
 H02  HBA3  CBA  CAA   111.16  3.000
 H02  HBA2  CBA  CAA   111.28  3.000
 H02  HBA1  CBA  CAA   110.88  3.000
 H02  HAA2  CAA  HAA1  105.71  3.000
 H02  HAA2  CAA  C3A   110.24  3.000
 H02  HAA1  CAA  C3A   109.66  3.000
 H02  HAA2  CAA  CBA   109.24  3.000
 H02  HAA1  CAA  CBA   109.23  3.000
 H02  C3A   CAA  CBA   112.54  3.000
 H02  C4A   C3A  C2A   107.47  3.000
 H02  C4A   C3A  CAA   126.35  3.000
 H02  C2A   C3A  CAA   126.15  3.000
 H02  C1A   C2A  CMA   126.98  3.000
 H02  C1A   C2A  C3A   107.47  3.000
 H02  CMA   C2A  C3A   125.53  3.000
 H02  HMA3  CMA  HMA2  107.21  3.000
 H02  HMA3  CMA  HMA1  106.76  3.000
 H02  HMA2  CMA  HMA1  107.06  3.000
 H02  HMA3  CMA  C2A   111.58  3.000
 H02  HMA2  CMA  C2A   112.13  3.000
 H02  HMA1  CMA  C2A   111.79  3.000
 H02  NA    C1A  CHA   123.84  3.000
 H02  NA    C1A  C2A   107.16  3.000
 H02  CHA   C1A  C2A   128.98  3.000
 H02  HHA   CHA  C4D   116.36  3.000
 H02  HHA   CHA  C1A   115.55  3.000
 H02  C4D   CHA  C1A   128.09  3.000
 H02  HNA   NA   C4A   123.19  3.000
 H02  HNA   NA   C1A   124.55  3.000
 H02  C4A   NA   C1A   110.54  3.000
 H02  CHB   C4A  NA    123.73  3.000
 H02  CHB   C4A  C3A   128.88  3.000
 H02  NA    C4A  C3A   107.34  3.000
 H02  HHB   CHB  C1B   116.38  3.000
 H02  HHB   CHB  C4A   115.12  3.000
 H02  C1B   CHB  C4A   128.46  3.000
 H02  C2B   C1B  NB    108.16  3.000
 H02  C2B   C1B  CHB   125.79  3.000
 H02  NB    C1B  CHB   126.03  3.000
 H02  C4B   NB   CCB   113.33  3.000
 H02  CCB   NB   C1B   113.51  3.000
 H02  C4B   NB   C1B   106.37  3.000
 H02  HCB3  CCB  HCB2  108.34  3.000
 H02  HCB3  CCB  HCB1  107.82  3.000
 H02  HCB2  CCB  HCB1  108.44  3.000
 H02  HCB3  CCB  NB    110.37  3.000
 H02  HCB2  CCB  NB    111.35  3.000
 H02  HCB1  CCB  NB    110.43  3.000
 H02  C3B   C2B  CMB   128.02  3.000
 H02  C3B   C2B  C1B   108.52  3.000
 H02  CMB   C2B  C1B   123.30  3.000
 H02  HMB3  CMB  HMB2  107.54  3.000
 H02  HMB3  CMB  HMB1  107.73  3.000
 H02  HMB2  CMB  HMB1  107.00  3.000
 H02  HMB3  CMB  C2B   111.76  3.000
 H02  HMB2  CMB  C2B   111.04  3.000
 H02  HMB1  CMB  C2B   111.54  3.000
 H02  C4B   C3B  CAB   123.75  3.000
 H02  CAB   C3B  C2B   127.59  3.000
 H02  C4B   C3B  C2B   108.41  3.000
 H02  HAB2  CAB  HAB1  105.81  3.000
 H02  HAB2  CAB  CBB   109.41  3.000
 H02  HAB1  CAB  CBB   109.51  3.000
 H02  HAB2  CAB  C3B   109.67  3.000
 H02  HAB1  CAB  C3B   109.76  3.000
 H02  CBB   CAB  C3B   112.48  3.000
 H02  HBB3  CBB  HBB2  107.89  3.000
 H02  HBB3  CBB  HBB1  107.93  3.000
 H02  HBB2  CBB  HBB1  107.85  3.000
 H02  HBB3  CBB  CAB   110.73  3.000
 H02  HBB2  CBB  CAB   111.31  3.000
 H02  HBB1  CBB  CAB   110.99  3.000
 H02  CHC   C4B  C3B   126.09  3.000
 H02  CHC   C4B  NB    125.77  3.000
 H02  C3B   C4B  NB    108.12  3.000
 H02  HHC   CHC  C1C   115.22  3.000
 H02  HHC   CHC  C4B   116.30  3.000
 H02  C1C   CHC  C4B   128.45  3.000
 H02  C2C   C1C  NC    107.25  3.000
 H02  C2C   C1C  CHC   129.33  3.000
 H02  NC    C1C  CHC   123.38  3.000
 H02  HNC   NC   C4C   124.64  3.000
 H02  HNC   NC   C1C   123.06  3.000
 H02  C4C   NC   C1C   110.44  3.000
 H02  C3C   C2C  CMC   125.40  3.000
 H02  CMC   C2C  C1C   127.03  3.000
 H02  C3C   C2C  C1C   107.56  3.000
 H02  HMC3  CMC  HMC2  106.94  3.000
 H02  HMC3  CMC  HMC1  107.26  3.000
 H02  HMC2  CMC  HMC1  106.77  3.000
 H02  HMC3  CMC  C2C   112.24  3.000
 H02  HMC2  CMC  C2C   111.92  3.000
 H02  HMC1  CMC  C2C   111.39  3.000
 H02  C4C   C3C  CAC   126.95  3.000
 H02  CAC   C3C  C2C   125.66  3.000
 H02  C4C   C3C  C2C   107.36  3.000
 H02  HAC2  CAC  HAC1  105.72  3.000
 H02  HAC2  CAC  CBC   109.15  3.000
 H02  HAC1  CAC  CBC   109.72  3.000
 H02  HAC2  CAC  C3C   109.30  3.000
 H02  HAC1  CAC  C3C   110.57  3.000
 H02  CBC   CAC  C3C   112.17  3.000
 H02  HBC2  CBC  HBC1  104.99  3.000
 H02  HBC2  CBC  CGC   108.25  3.000
 H02  HBC1  CBC  CGC   108.55  3.000
 H02  HBC2  CBC  CAC   109.29  3.000
 H02  HBC1  CBC  CAC   109.42  3.000
 H02  CGC   CBC  CAC   115.79  3.000
 H02  O2C   CGC  O1C   126.23  3.000
 H02  O1C   CGC  CBC   115.83  3.000
 H02  O2C   CGC  CBC   117.93  3.000
 H02  CHD   C4C  C3C   128.29  3.000
 H02  CHD   C4C  NC    124.33  3.000
 H02  C3C   C4C  NC    107.36  3.000
 H02  HHD   CHD  C1D   116.68  3.000
 H02  HHD   CHD  C4C   115.10  3.000
 H02  C1D   CHD  C4C   128.21  3.000
 H02  C2D   C1D  ND    107.19  3.000
 H02  ND    C1D  CHD   125.95  3.000
 H02  C2D   C1D  CHD   126.83  3.000
 H02  HND   ND   C4D   116.25  3.000
 H02  HND   ND   C1D   116.30  3.000
 H02  C4D   ND   C1D   108.53  3.000
 H02  C3D   C4D  ND    107.04  3.000
 H02  C3D   C4D  CHA   126.45  3.000
 H02  ND    C4D  CHA   126.49  3.000
 H02  C2D   C3D  CMD   128.19  3.000
 H02  C2D   C3D  C4D   108.78  3.000
 H02  CMD   C3D  C4D   123.02  3.000
 H02  HMD3  CMD  HMD2  107.85  3.000
 H02  HMD3  CMD  HMD1  106.86  3.000
 H02  HMD2  CMD  HMD1  107.64  3.000
 H02  HMD3  CMD  C3D   111.47  3.000
 H02  HMD2  CMD  C3D   111.64  3.000
 H02  HMD1  CMD  C3D   111.17  3.000
 H02  CAD   C2D  C3D   127.84  3.000
 H02  CAD   C2D  C1D   123.76  3.000
 H02  C3D   C2D  C1D   108.37  3.000
 H02  HAD2  CAD  HAD1  105.84  3.000
 H02  HAD2  CAD  CBD   109.56  3.000
 H02  HAD1  CAD  CBD   109.90  3.000
 H02  HAD2  CAD  C2D   109.81  3.000
 H02  HAD1  CAD  C2D   109.93  3.000
 H02  CBD   CAD  C2D   111.65  3.000
 H02  HBD2  CBD  HBD1  105.05  3.000
 H02  HBD2  CBD  CGD   108.40  3.000
 H02  HBD1  CBD  CGD   108.25  3.000
 H02  HBD2  CBD  CAD   110.02  3.000
 H02  HBD1  CBD  CAD   109.15  3.000
 H02  CGD   CBD  CAD   115.46  3.000
 H02  O2D   CGD  O1D   126.45  3.000
 H02  O1D   CGD  CBD   115.62  3.000
 H02  O2D   CGD  CBD   117.93  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_23  HNA   NA   C4A  C3A   180.00   0.0  0
 H02  CONST_24  HNC   NC   C1C  CHC     0.00   0.0  0
 H02  Var_01    C1B   CHB  C4A  C3A  -164.91  30.0  1
 H02  Var_02    C4D   CHA  C1A  C2A   168.89  30.0  1
 H02  Var_03    ND    C4D  CHA  C1A    -3.99  30.0  1
 H02  Var_04    NB    C1B  CHB  C4A     8.82  30.0  1
 H02  Var_05    C1C   CHC  C4B  NB     -8.66  30.0  1
 H02  Var_06    NC    C1C  CHC  C4B   -17.97  30.0  1
 H02  Var_07    C1D   CHD  C4C  NC     13.37  30.0  1
 H02  Var_08    C2D   C1D  CHD  C4C  -174.36  30.0  1
 H02  Var_09    C2A   C3A  CAA  CBA    85.85  30.0  2
 H02  Var_10    CBB   CAB  C3B  C2B    91.26  30.0  3
 H02  Var_11    CBC   CAC  C3C  C2C    84.23  30.0  2
 H02  Var_12    CBD   CAD  C2D  C1D   -84.12  30.0  3
 H02  Var_13    HMA1  CMA  C2A  C3A    65.36  30.0  2
 H02  Var_14    HCB1  CCB  NB   C1B   -59.18  30.0  3
 H02  Var_15    HMB1  CMB  C2B  C1B   -46.22  30.0  3
 H02  Var_16    HMC1  CMC  C2C  C1C   128.64  30.0  2
 H02  Var_17    HMD1  CMD  C3D  C4D    57.03  30.0  3
 H02  Var_18    CGC   CBC  CAC  C3C  -176.43  30.0  3
 H02  Var_19    CGD   CBD  CAD  C2D  -179.34  30.0  3
 H02  Var_20    HBA1  CBA  CAA  C3A    60.61  30.0  3
 H02  Var_21    HBB1  CBB  CAB  C3B   -60.75  30.0  3
 H02  Var_22    O2C   CGC  CBC  CAC    -4.59  30.0  3
 H02  Var_23    O2D   CGD  CBD  CAD     1.25  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  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-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  CHA  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  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-6  CBD  0.020
 H02  plan-6  CGD  0.020
 H02  plan-6  O1D  0.020
 H02  plan-6  O2D  0.020

