# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 14 03:56:32 2022
#   Inital geometry file: a 223 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC(O)=O)c(C)c5CCC(O)=O)c(C)c4CCC(O)=O)c(CCC(O)=O)c3C
#
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
 CP3  CP3  '3,3',3'',3'''-(3,8,13,17-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrayl)tetrapropanoic acid'  ligand  88  48  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CP3
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
 CP3  O2R   O  OC    -1  -0.618  15.4186  78.7536  62.1129
 CP3  C63   C  C      0   0.407  15.1370  77.8253  61.3226
 CP3  O1R   O  O      0  -0.611  14.2505  77.8422  60.4450
 CP3  C62   C  CH2    0  -0.535  15.9744  76.5427  61.4613
 CP3  C61   C  CH2    0  -0.521  15.7551  75.8447  62.8091
 CP3  C18   C  CR5    0  -0.017  14.3402  75.4088  63.0371
 CP3  C19   C  CR5    0   0.293  13.7065  74.3655  62.4019
 CP3  N24   N  NR15   0  -0.695  12.4258  74.3191  62.8637
 CP3  C20   C  CH2    0  -0.624  14.2140  73.4044  61.3686
 CP3  C1    C  CR5    0   0.256  13.4918  72.0944  61.3677
 CP3  C17   C  CR5    0  -0.066  13.3846  76.0103  63.9149
 CP3  C86   C  CH3    0  -0.764  13.6386  77.1721  64.8207
 CP3  C16   C  CR5    0   0.311  12.2099  75.3047  63.7837
 CP3  C15   C  CH2    0  -0.636  10.8934  75.4479  64.4822
 CP3  C14   C  CR5    0   0.271   9.7153  75.4085  63.5635
 CP3  N23   N  NR15   0  -0.680   9.0905  74.2327  63.2568
 CP3  C13   C  CR5    0   0.007   9.0912  76.4072  62.8555
 CP3  C51   C  CH2    0  -0.519   9.4620  77.8559  62.8259
 CP3  C52   C  CH2    0  -0.574  10.3094  78.2289  61.6106
 CP3  C53   C  C      0   0.406  10.6498  79.7248  61.4489
 CP3  O2M   O  OC    -1  -0.624  11.3325  80.0185  60.4448
 CP3  O1M   O  O      0  -0.605  10.2231  80.5179  62.3124
 CP3  C12   C  CR5    0  -0.063   8.0421  75.7950  62.1002
 CP3  C81   C  CH3    0  -0.755   7.1117  76.5084  61.1745
 CP3  C11   C  CR5    0   0.306   8.0698  74.4471  62.3752
 CP3  C10   C  CH2    0  -0.652   7.2778  73.3078  61.8121
 CP3  C6    C  CR5    0   0.292   8.0320  72.5597  60.7570
 CP3  N22   N  NR15   0  -0.676   8.9581  71.6110  61.0820
 CP3  C7    C  CR5    0  -0.053   8.0718  72.7227  59.3914
 CP3  C7A   C  CH3    0  -0.758   7.2480  73.6719  58.5836
 CP3  C8    C  CR5    0  -0.033   9.0714  71.8335  58.8872
 CP3  C41   C  CH2    0  -0.522   9.5254  71.7286  57.4623
 CP3  C42   C  CH2    0  -0.546  10.9336  72.2989  57.2261
 CP3  C43   C  C      0   0.446  11.0554  73.7329  57.7523
 CP3  O28   O  OC    -1  -0.596  11.7116  73.9086  58.8126
 CP3  O18   O  O      0  -0.591  10.4771  74.6257  57.1089
 CP3  C9    C  CR5    0   0.298   9.5949  71.1579  59.9643
 CP3  C5    C  CH2    0  -0.621  10.6923  70.1488  60.0476
 CP3  C4    C  CR5    0   0.289  11.8866  70.6479  60.8025
 CP3  N21   N  NR15   0  -0.725  12.4240  71.8756  60.5484
 CP3  C3    C  CR5    0  -0.030  12.6201  70.0616  61.8139
 CP3  C2    C  CR5    0  -0.049  13.6457  70.9889  62.1724
 CP3  C2A   C  CH3    0  -0.756  14.6681  70.8088  63.2464
 CP3  C31   C  CH2    0  -0.512  12.4149  68.7226  62.4519
 CP3  C32   C  CH2    0  -0.554  13.4088  67.6554  61.9914
 CP3  C33   C  C      0   0.405  13.2225  67.1863  60.5358
 CP3  O13   O  O      0  -0.617  14.2582  66.9944  59.8662
 CP3  O23   O  OC    -1  -0.609  12.0483  66.9926  60.1537
 CP3  H621  H  HCH2   0   0.199  15.7415  75.8440  60.6540
 CP3  H622  H  HCH2   0   0.205  17.0373  76.7924  61.3690
 CP3  H611  H  HCH2   0   0.217  16.4248  74.9795  62.8658
 CP3  H612  H  HCH2   0   0.221  16.0679  76.5160  63.6119
 CP3  HN4   H  HNR5   0   0.390  11.7364  73.6500  62.5599
 CP3  H201  H  HCH2   0   0.254  14.1468  73.8530  60.3715
 CP3  H202  H  HCH2   0   0.251  15.2811  73.2432  61.5428
 CP3  H861  H  HCH3   0   0.234  14.1278  77.9875  64.2876
 CP3  H862  H  HCH3   0   0.230  12.7146  77.5669  65.2450
 CP3  H863  H  HCH3   0   0.221  14.2855  76.9060  65.6608
 CP3  H151  H  HCH2   0   0.253  10.7799  74.6657  65.2427
 CP3  H152  H  HCH2   0   0.263  10.8924  76.3907  65.0317
 CP3  HN3   H  HNR5   0   0.395   9.3051  73.3446  63.6818
 CP3  H511  H  HCH2   0   0.211   8.5535  78.4649  62.8275
 CP3  H512  H  HCH2   0   0.214   9.9983  78.1241  63.7406
 CP3  H521  H  HCH2   0   0.213  11.2469  77.6613  61.6302
 CP3  H522  H  HCH2   0   0.220   9.8020  77.8980  60.6970
 CP3  H811  H  HCH3   0   0.229   7.5887  76.7650  60.2250
 CP3  H812  H  HCH3   0   0.234   6.2307  75.9109  60.9378
 CP3  H813  H  HCH3   0   0.230   6.7581  77.4449  61.6108
 CP3  H101  H  HCH2   0   0.261   6.9795  72.6243  62.6147
 CP3  H102  H  HCH2   0   0.266   6.3486  73.6932  61.3900
 CP3  HN2   H  HNR5   0   0.391   9.1460  71.2851  62.0165
 CP3  H7A1  H  HCH3   0   0.228   7.8515  74.4796  58.1653
 CP3  H7A2  H  HCH3   0   0.225   6.7619  73.1730  57.7423
 CP3  H7A3  H  HCH3   0   0.233   6.4610  74.1304  59.1822
 CP3  H411  H  HCH2   0   0.226   9.5119  70.6879  57.1246
 CP3  H412  H  HCH2   0   0.226   8.8185  72.2573  56.8190
 CP3  H421  H  HCH2   0   0.204  11.6712  71.6481  57.7007
 CP3  H422  H  HCH2   0   0.219  11.1401  72.2808  56.1515
 CP3  H51   H  HCH2   0   0.259  10.3485  69.2298  60.5267
 CP3  H52   H  HCH2   0   0.248  10.9688  69.8571  59.0304
 CP3  HN1   H  HNR5   0   0.426  12.0856  72.5665  59.8520
 CP3  H2A1  H  HCH3   0   0.224  14.2117  70.5158  64.1953
 CP3  H2A2  H  HCH3   0   0.226  15.4001  70.0347  63.0021
 CP3  H2A3  H  HCH3   0   0.232  15.2232  71.7299  63.4300
 CP3  H311  H  HCH2   0   0.209  12.5024  68.8341  63.5383
 CP3  H312  H  HCH2   0   0.217  11.3998  68.3642  62.2713
 CP3  H321  H  HCH2   0   0.202  14.4307  68.0130  62.1415
 CP3  H322  H  HCH2   0   0.213  13.2997  66.7747  62.6372

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
 CP3  O2R  C63   deloc     1.251  0.020  1.251
 CP3  C63  O1R   deloc     1.248  0.020  1.248
 CP3  C63  C62   single    1.538  0.020  1.538
 CP3  C62  C61   single    1.534  0.020  1.534
 CP3  C62  H621  single    0.970  0.020  1.090
 CP3  C62  H622  single    0.970  0.020  1.090
 CP3  C61  C18   single    1.498  0.020  1.498
 CP3  C61  H611  single    0.970  0.020  1.090
 CP3  C61  H612  single    0.970  0.020  1.090
 CP3  C18  C19   aromatic  1.376  0.020  1.376
 CP3  C18  C17   aromatic  1.430  0.020  1.430
 CP3  C19  N24   aromatic  1.362  0.020  1.362
 CP3  C19  C20   single    1.500  0.020  1.500
 CP3  N24  C16   aromatic  1.365  0.020  1.365
 CP3  N24  HN4   single    0.860  0.020  1.020
 CP3  C20  C1    single    1.496  0.020  1.496
 CP3  C20  H201  single    0.970  0.020  1.090
 CP3  C20  H202  single    0.970  0.020  1.090
 CP3  C1   N21   aromatic  1.364  0.020  1.364
 CP3  C1   C2    aromatic  1.376  0.020  1.376
 CP3  C17  C86   single    1.495  0.020  1.495
 CP3  C17  C16   aromatic  1.377  0.020  1.377
 CP3  C86  H861  single    0.970  0.020  1.090
 CP3  C86  H862  single    0.970  0.020  1.090
 CP3  C86  H863  single    0.970  0.020  1.090
 CP3  C16  C15   single    1.497  0.020  1.497
 CP3  C15  C14   single    1.494  0.020  1.494
 CP3  C15  H151  single    0.970  0.020  1.090
 CP3  C15  H152  single    0.970  0.020  1.090
 CP3  C14  N23   aromatic  1.366  0.020  1.366
 CP3  C14  C13   aromatic  1.374  0.020  1.374
 CP3  N23  C11   aromatic  1.366  0.020  1.366
 CP3  N23  HN3   single    0.860  0.020  1.020
 CP3  C13  C51   single    1.496  0.020  1.496
 CP3  C13  C12   aromatic  1.430  0.020  1.430
 CP3  C51  C52   single    1.528  0.020  1.528
 CP3  C51  H511  single    0.970  0.020  1.090
 CP3  C51  H512  single    0.970  0.020  1.090
 CP3  C52  C53   single    1.543  0.020  1.543
 CP3  C52  H521  single    0.970  0.020  1.090
 CP3  C52  H522  single    0.970  0.020  1.090
 CP3  C53  O2M   deloc     1.249  0.020  1.249
 CP3  C53  O1M   deloc     1.248  0.020  1.248
 CP3  C12  C81   single    1.494  0.020  1.494
 CP3  C12  C11   aromatic  1.376  0.020  1.376
 CP3  C81  H811  single    0.970  0.020  1.090
 CP3  C81  H812  single    0.970  0.020  1.090
 CP3  C81  H813  single    0.970  0.020  1.090
 CP3  C11  C10   single    1.497  0.020  1.497
 CP3  C10  C6    single    1.497  0.020  1.497
 CP3  C10  H101  single    0.970  0.020  1.090
 CP3  C10  H102  single    0.970  0.020  1.090
 CP3  C6   N22   aromatic  1.365  0.020  1.365
 CP3  C6   C7    aromatic  1.376  0.020  1.376
 CP3  N22  C9    aromatic  1.364  0.020  1.364
 CP3  N22  HN2   single    0.860  0.020  1.020
 CP3  C7   C7A   single    1.494  0.020  1.494
 CP3  C7   C8    aromatic  1.430  0.020  1.430
 CP3  C7A  H7A1  single    0.970  0.020  1.090
 CP3  C7A  H7A2  single    0.970  0.020  1.090
 CP3  C7A  H7A3  single    0.970  0.020  1.090
 CP3  C8   C41   single    1.499  0.020  1.499
 CP3  C8   C9    aromatic  1.375  0.020  1.375
 CP3  C41  C42   single    1.537  0.020  1.537
 CP3  C41  H411  single    0.970  0.020  1.090
 CP3  C41  H412  single    0.970  0.020  1.090
 CP3  C42  C43   single    1.532  0.020  1.532
 CP3  C42  H421  single    0.970  0.020  1.090
 CP3  C42  H422  single    0.970  0.020  1.090
 CP3  C43  O28   deloc     1.259  0.020  1.259
 CP3  C43  O18   deloc     1.243  0.020  1.243
 CP3  C9   C5    single    1.493  0.020  1.493
 CP3  C5   C4    single    1.498  0.020  1.498
 CP3  C5   H51   single    0.970  0.020  1.090
 CP3  C5   H52   single    0.970  0.020  1.090
 CP3  C4   N21   aromatic  1.364  0.020  1.364
 CP3  C4   C3    aromatic  1.380  0.020  1.380
 CP3  N21  HN1   single    0.860  0.020  1.020
 CP3  C3   C2    aromatic  1.428  0.020  1.428
 CP3  C3   C31   single    1.497  0.020  1.497
 CP3  C2   C2A   single    1.494  0.020  1.494
 CP3  C2A  H2A1  single    0.970  0.020  1.090
 CP3  C2A  H2A2  single    0.970  0.020  1.090
 CP3  C2A  H2A3  single    0.970  0.020  1.090
 CP3  C31  C32   single    1.529  0.020  1.529
 CP3  C31  H311  single    0.970  0.020  1.090
 CP3  C31  H312  single    0.970  0.020  1.090
 CP3  C32  C33   single    1.541  0.020  1.541
 CP3  C32  H321  single    0.970  0.020  1.090
 CP3  C32  H322  single    0.970  0.020  1.090
 CP3  C33  O13   deloc     1.248  0.020  1.248
 CP3  C33  O23   deloc     1.250  0.020  1.250

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
 CP3  C62   C63  O1R   117.49  3.000
 CP3  C62   C63  O2R   116.06  3.000
 CP3  O1R   C63  O2R   126.45  3.000
 CP3  H622  C62  H621  106.87  3.000
 CP3  H622  C62  C61   108.45  3.000
 CP3  H621  C62  C61   109.14  3.000
 CP3  H622  C62  C63   109.30  3.000
 CP3  H621  C62  C63   110.52  3.000
 CP3  C61   C62  C63   112.39  3.000
 CP3  H612  C61  H611  105.80  3.000
 CP3  H612  C61  C18   109.73  3.000
 CP3  H611  C61  C18   109.86  3.000
 CP3  H612  C61  C62   108.98  3.000
 CP3  H611  C61  C62   108.51  3.000
 CP3  C18   C61  C62   113.66  3.000
 CP3  C17   C18  C19   107.12  3.000
 CP3  C17   C18  C61   127.03  3.000
 CP3  C19   C18  C61   125.83  3.000
 CP3  C20   C19  N24   122.00  3.000
 CP3  C20   C19  C18   130.40  3.000
 CP3  N24   C19  C18   107.60  3.000
 CP3  HN4   N24  C16   125.05  3.000
 CP3  HN4   N24  C19   124.31  3.000
 CP3  C16   N24  C19   110.64  3.000
 CP3  H202  C20  H201  105.39  3.000
 CP3  H202  C20  C1    110.01  3.000
 CP3  H201  C20  C1    109.17  3.000
 CP3  H202  C20  C19   108.36  3.000
 CP3  H201  C20  C19   110.12  3.000
 CP3  C1    C20  C19   113.47  3.000
 CP3  C2    C1   N21   108.06  3.000
 CP3  C2    C1   C20   130.48  3.000
 CP3  N21   C1   C20   121.26  3.000
 CP3  C16   C17  C86   126.95  3.000
 CP3  C16   C17  C18   107.23  3.000
 CP3  C86   C17  C18   125.82  3.000
 CP3  H863  C86  H862  106.89  3.000
 CP3  H863  C86  H861  106.99  3.000
 CP3  H862  C86  H861  107.44  3.000
 CP3  H863  C86  C17   112.15  3.000
 CP3  H862  C86  C17   111.91  3.000
 CP3  H861  C86  C17   111.17  3.000
 CP3  C15   C16  C17   131.06  3.000
 CP3  C15   C16  N24   121.49  3.000
 CP3  C17   C16  N24   107.42  3.000
 CP3  H152  C15  H151  105.48  3.000
 CP3  H152  C15  C14   109.37  3.000
 CP3  H151  C15  C14   109.02  3.000
 CP3  H152  C15  C16   108.57  3.000
 CP3  H151  C15  C16   110.25  3.000
 CP3  C14   C15  C16   113.82  3.000
 CP3  C13   C14  N23   107.58  3.000
 CP3  C13   C14  C15   130.97  3.000
 CP3  N23   C14  C15   121.41  3.000
 CP3  HN3   N23  C11   124.74  3.000
 CP3  HN3   N23  C14   124.49  3.000
 CP3  C11   N23  C14   110.59  3.000
 CP3  C12   C13  C51   125.87  3.000
 CP3  C12   C13  C14   107.11  3.000
 CP3  C51   C13  C14   126.98  3.000
 CP3  H512  C51  H511  105.64  3.000
 CP3  H512  C51  C52   109.48  3.000
 CP3  H511  C51  C52   109.02  3.000
 CP3  H512  C51  C13   110.03  3.000
 CP3  H511  C51  C13   109.47  3.000
 CP3  C52   C51  C13   112.94  3.000
 CP3  H522  C52  H521  104.74  3.000
 CP3  H522  C52  C53   107.91  3.000
 CP3  H521  C52  C53   108.38  3.000
 CP3  H522  C52  C51   109.42  3.000
 CP3  H521  C52  C51   109.50  3.000
 CP3  C53   C52  C51   116.27  3.000
 CP3  O1M   C53  O2M   126.42  3.000
 CP3  O1M   C53  C52   117.93  3.000
 CP3  O2M   C53  C52   115.65  3.000
 CP3  C11   C12  C81   127.18  3.000
 CP3  C11   C12  C13   107.39  3.000
 CP3  C81   C12  C13   125.43  3.000
 CP3  H813  C81  H812  107.16  3.000
 CP3  H813  C81  H811  106.68  3.000
 CP3  H812  C81  H811  107.02  3.000
 CP3  H813  C81  C12   111.32  3.000
 CP3  H812  C81  C12   112.09  3.000
 CP3  H811  C81  C12   112.25  3.000
 CP3  C10   C11  C12   131.26  3.000
 CP3  C10   C11  N23   121.24  3.000
 CP3  C12   C11  N23   107.33  3.000
 CP3  H102  C10  H101  105.78  3.000
 CP3  H102  C10  C6    109.44  3.000
 CP3  H101  C10  C6    109.98  3.000
 CP3  H102  C10  C11   109.11  3.000
 CP3  H101  C10  C11   110.07  3.000
 CP3  C6    C10  C11   112.25  3.000
 CP3  C7    C6   N22   107.40  3.000
 CP3  C7    C6   C10   130.91  3.000
 CP3  N22   C6   C10   121.42  3.000
 CP3  HN2   N22  C9    124.45  3.000
 CP3  HN2   N22  C6    124.90  3.000
 CP3  C9    N22  C6    110.64  3.000
 CP3  C8    C7   C7A   126.15  3.000
 CP3  C8    C7   C6    107.26  3.000
 CP3  C7A   C7   C6    126.58  3.000
 CP3  H7A3  C7A  H7A2  107.09  3.000
 CP3  H7A3  C7A  H7A1  107.36  3.000
 CP3  H7A2  C7A  H7A1  106.78  3.000
 CP3  H7A3  C7A  C7    111.62  3.000
 CP3  H7A2  C7A  C7    111.82  3.000
 CP3  H7A1  C7A  C7    111.87  3.000
 CP3  C9    C8   C41   126.51  3.000
 CP3  C9    C8   C7    107.18  3.000
 CP3  C41   C8   C7    126.19  3.000
 CP3  H412  C41  H411  105.70  3.000
 CP3  H412  C41  C42   108.83  3.000
 CP3  H411  C41  C42   108.46  3.000
 CP3  H412  C41  C8    109.27  3.000
 CP3  H411  C41  C8    110.86  3.000
 CP3  C42   C41  C8    113.42  3.000
 CP3  H422  C42  H421  106.82  3.000
 CP3  H422  C42  C43   109.73  3.000
 CP3  H421  C42  C43   110.78  3.000
 CP3  H422  C42  C41   108.52  3.000
 CP3  H421  C42  C41   109.32  3.000
 CP3  C43   C42  C41   111.54  3.000
 CP3  O18   C43  O28   125.31  3.000
 CP3  O18   C43  C42   117.22  3.000
 CP3  O28   C43  C42   117.46  3.000
 CP3  C5    C9   C8    130.96  3.000
 CP3  C5    C9   N22   121.46  3.000
 CP3  C8    C9   N22   107.52  3.000
 CP3  H52   C5   H51   105.26  3.000
 CP3  H52   C5   C4    110.85  3.000
 CP3  H51   C5   C4    108.08  3.000
 CP3  H52   C5   C9    108.31  3.000
 CP3  H51   C5   C9    111.21  3.000
 CP3  C4    C5   C9    112.88  3.000
 CP3  C3    C4   N21   108.03  3.000
 CP3  C3    C4   C5    130.64  3.000
 CP3  N21   C4   C5    121.33  3.000
 CP3  HN1   N21  C4    126.57  3.000
 CP3  HN1   N21  C1    123.49  3.000
 CP3  C4    N21  C1    109.94  3.000
 CP3  C31   C3   C2    124.89  3.000
 CP3  C31   C3   C4    128.26  3.000
 CP3  C2    C3   C4    106.84  3.000
 CP3  C2A   C2   C3    126.42  3.000
 CP3  C2A   C2   C1    126.43  3.000
 CP3  C3    C2   C1    107.13  3.000
 CP3  H2A3  C2A  H2A2  107.14  3.000
 CP3  H2A3  C2A  H2A1  107.02  3.000
 CP3  H2A2  C2A  H2A1  106.48  3.000
 CP3  H2A3  C2A  C2    111.56  3.000
 CP3  H2A2  C2A  C2    112.53  3.000
 CP3  H2A1  C2A  C2    111.76  3.000
 CP3  H312  C31  H311  105.77  3.000
 CP3  H312  C31  C32   108.99  3.000
 CP3  H311  C31  C32   108.52  3.000
 CP3  H312  C31  C3    110.53  3.000
 CP3  H311  C31  C3    108.70  3.000
 CP3  C32   C31  C3    113.99  3.000
 CP3  H322  C32  H321  105.94  3.000
 CP3  H322  C32  C33   107.43  3.000
 CP3  H321  C32  C33   110.03  3.000
 CP3  H322  C32  C31   108.55  3.000
 CP3  H321  C32  C31   109.76  3.000
 CP3  C33   C32  C31   114.73  3.000
 CP3  O23   C33  O13   126.27  3.000
 CP3  O23   C33  C32   116.72  3.000
 CP3  O13   C33  C32   116.96  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
 CP3  CONST_01  C16   N24  C19  C18     0.00   0.0  0
 CP3  CONST_02  N24   C16  C17  C18     0.00   0.0  0
 CP3  CONST_03  C16   C17  C18  C19     0.00   0.0  0
 CP3  CONST_04  C17   C16  N24  C19     0.00   0.0  0
 CP3  CONST_05  C17   C18  C19  N24     0.00   0.0  0
 CP3  CONST_06  C3    C4   N21  C1      0.00   0.0  0
 CP3  CONST_07  C4    C3   C2   C1      0.00   0.0  0
 CP3  CONST_08  C12   C11  N23  C14     0.00   0.0  0
 CP3  CONST_09  C11   C12  C13  C14     0.00   0.0  0
 CP3  CONST_10  C12   C13  C14  N23     0.00   0.0  0
 CP3  CONST_11  C13   C12  C11  N23     0.00   0.0  0
 CP3  CONST_12  C11   N23  C14  C13     0.00   0.0  0
 CP3  CONST_13  C8    C9   N22  C6      0.00   0.0  0
 CP3  CONST_14  C9    C8   C7   C6      0.00   0.0  0
 CP3  CONST_15  C8    C7   C6   N22     0.00   0.0  0
 CP3  CONST_16  C7    C8   C9   N22     0.00   0.0  0
 CP3  CONST_17  C9    N22  C6   C7      0.00   0.0  0
 CP3  CONST_18  C2    C1   N21  C4      0.00   0.0  0
 CP3  CONST_19  C3    C2   C1   N21     0.00   0.0  0
 CP3  CONST_20  C2    C3   C4   N21     0.00   0.0  0
 CP3  CONST_21  N24   C19  C18  C61   180.00   0.0  0
 CP3  CONST_22  C20   C19  C18  C61     0.00   0.0  0
 CP3  CONST_23  C16   C17  C18  C61   180.00   0.0  0
 CP3  CONST_24  C86   C17  C18  C19   180.00   0.0  0
 CP3  CONST_25  C86   C17  C16  N24   180.00   0.0  0
 CP3  CONST_26  C2A   C2   C1   C20     0.00   0.0  0
 CP3  CONST_27  C31   C3   C2   C1    180.00   0.0  0
 CP3  CONST_28  C15   C16  C17  C86     0.00   0.0  0
 CP3  CONST_29  C51   C13  C14  C15     0.00   0.0  0
 CP3  CONST_30  C81   C12  C13  C14   180.00   0.0  0
 CP3  CONST_31  C51   C13  C14  N23   180.00   0.0  0
 CP3  CONST_32  C81   C12  C11  N23   180.00   0.0  0
 CP3  CONST_33  C11   C12  C13  C51   180.00   0.0  0
 CP3  CONST_34  C10   C11  C12  C81     0.00   0.0  0
 CP3  CONST_35  C7A   C7   C6   C10     0.00   0.0  0
 CP3  CONST_36  C41   C8   C7   C6    180.00   0.0  0
 CP3  CONST_37  C7A   C7   C6   N22   180.00   0.0  0
 CP3  CONST_38  C41   C8   C9   N22   180.00   0.0  0
 CP3  CONST_39  C9    C8   C7   C7A   180.00   0.0  0
 CP3  CONST_40  C5    C9   C8   C41     0.00   0.0  0
 CP3  CONST_41  C31   C3   C4   C5      0.00   0.0  0
 CP3  CONST_42  C2A   C2   C3   C4    180.00   0.0  0
 CP3  CONST_43  C2A   C2   C1   N21   180.00   0.0  0
 CP3  CONST_44  C31   C3   C4   N21   180.00   0.0  0
 CP3  CONST_45  HN4   N24  C19  C18   180.00   0.0  0
 CP3  CONST_46  HN1   N21  C1   C20     0.00   0.0  0
 CP3  CONST_47  HN3   N23  C14  C15     0.00   0.0  0
 CP3  CONST_48  HN2   N22  C6   C10     0.00   0.0  0
 CP3  Var_01    C1    C20  C19  C18   154.12  30.0  1
 CP3  Var_02    N21   C1   C20  C19    93.30  30.0  1
 CP3  Var_03    C14   C15  C16  N24   -48.23  30.0  1
 CP3  Var_04    N23   C14  C15  C16    90.34  30.0  1
 CP3  Var_05    C6    C10  C11  N23   -75.62  30.0  1
 CP3  Var_06    N22   C6   C10  C11    81.48  30.0  1
 CP3  Var_07    C4    C5   C9   N22   -63.20  30.0  1
 CP3  Var_08    N21   C4   C5   C9    -47.55  30.0  1
 CP3  Var_09    C19   C18  C61  C62    71.99  30.0  2
 CP3  Var_10    C52   C51  C13  C14    97.88  30.0  2
 CP3  Var_11    C42   C41  C8   C7    108.03  30.0  2
 CP3  Var_12    C32   C31  C3   C4    103.66  30.0  2
 CP3  Var_13    H861  C86  C17  C18    48.92  30.0  2
 CP3  Var_14    H2A1  C2A  C2   C1    127.63  30.0  2
 CP3  Var_15    H811  C81  C12  C13    76.09  30.0  2
 CP3  Var_16    H7A1  C7A  C7   C6    110.59  30.0  2
 CP3  Var_17    C18   C61  C62  C63    60.99  30.0  3
 CP3  Var_18    C53   C52  C51  C13   175.72  30.0  3
 CP3  Var_19    C43   C42  C41  C8    -53.00  30.0  3
 CP3  Var_20    C33   C32  C31  C3    -70.00  30.0  3
 CP3  Var_21    C61   C62  C63  O2R    64.89  30.0  3
 CP3  Var_22    O2M   C53  C52  C51  -179.36  30.0  3
 CP3  Var_23    O28   C43  C42  C41   106.21  30.0  3
 CP3  Var_24    O13   C33  C32  C31   139.81  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
 CP3  plan-1  C61  0.020
 CP3  plan-1  C18  0.020
 CP3  plan-1  C19  0.020
 CP3  plan-1  N24  0.020
 CP3  plan-1  C20  0.020
 CP3  plan-1  C17  0.020
 CP3  plan-1  C86  0.020
 CP3  plan-1  C16  0.020
 CP3  plan-1  C15  0.020
 CP3  plan-1  HN4  0.020
 CP3  plan-2  C20  0.020
 CP3  plan-2  C1   0.020
 CP3  plan-2  C5   0.020
 CP3  plan-2  C4   0.020
 CP3  plan-2  N21  0.020
 CP3  plan-2  C3   0.020
 CP3  plan-2  C2   0.020
 CP3  plan-2  C2A  0.020
 CP3  plan-2  C31  0.020
 CP3  plan-2  HN1  0.020
 CP3  plan-3  C15  0.020
 CP3  plan-3  C14  0.020
 CP3  plan-3  N23  0.020
 CP3  plan-3  C13  0.020
 CP3  plan-3  C51  0.020
 CP3  plan-3  C12  0.020
 CP3  plan-3  C81  0.020
 CP3  plan-3  C11  0.020
 CP3  plan-3  C10  0.020
 CP3  plan-3  HN3  0.020
 CP3  plan-4  C10  0.020
 CP3  plan-4  C6   0.020
 CP3  plan-4  N22  0.020
 CP3  plan-4  C7   0.020
 CP3  plan-4  C7A  0.020
 CP3  plan-4  C8   0.020
 CP3  plan-4  C41  0.020
 CP3  plan-4  C9   0.020
 CP3  plan-4  C5   0.020
 CP3  plan-4  HN2  0.020
 CP3  plan-5  O2R  0.020
 CP3  plan-5  C63  0.020
 CP3  plan-5  O1R  0.020
 CP3  plan-5  C62  0.020
 CP3  plan-6  C52  0.020
 CP3  plan-6  C53  0.020
 CP3  plan-6  O2M  0.020
 CP3  plan-6  O1M  0.020
 CP3  plan-7  C42  0.020
 CP3  plan-7  C43  0.020
 CP3  plan-7  O28  0.020
 CP3  plan-7  O18  0.020
 CP3  plan-8  C32  0.020
 CP3  plan-8  C33  0.020
 CP3  plan-8  O13  0.020
 CP3  plan-8  O23  0.020

