# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri May 22 04:32:14 2020
#   Inital geometry file: a 223 line input string
#   Ligand name: 3,3',3'',3'''-(3,8,13,18-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrayl)tetrapropanoic acid
#   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(C)c3CCC(O)=O
#
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
 1CP  1CP  '3,3',3'',3'''-(3,8,13,18-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,17-tetrayl)tetrapropanoic acid'  ligand  88  48  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1CP
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
 1CP  O18   O  OC    -1  -0.632  -0.3916   5.5676   2.8569
 1CP  C43   C  C      0   0.412  -0.9092   5.5763   1.7196
 1CP  O28   O  O      0  -0.609  -1.4274   6.5596   1.1539
 1CP  C42   C  CH2    0  -0.579  -0.9065   4.2327   0.9710
 1CP  C41   C  CH2    0  -0.519  -1.4046   4.2662  -0.4727
 1CP  C8    C  CR5    0  -0.008  -1.4560   2.9034  -1.0878
 1CP  C7    C  CR5    0  -0.033  -2.5159   1.9615  -0.9299
 1CP  C7A   C  CH3    0  -0.760  -3.7876   2.1931  -0.1819
 1CP  C9    C  CR5    0   0.237  -0.4761   2.2928  -1.8372
 1CP  C10   C  CH2    0  -0.599   0.8757   2.7812  -2.2365
 1CP  N22   N  NR15   0  -0.675  -0.9056   1.0258  -2.1193
 1CP  C6    C  CR5    0   0.293  -2.1430   0.8117  -1.5852
 1CP  C5    C  CH2    0  -0.652  -2.8324  -0.5140  -1.6876
 1CP  C4    C  CR5    0   0.314  -2.8483  -1.2526  -0.3883
 1CP  N21   N  NR15   0  -0.691  -1.6917  -1.5609   0.2680
 1CP  C3    C  CR5    0  -0.007  -3.8952  -1.6801   0.3945
 1CP  C31   C  CH2    0  -0.526  -5.3532  -1.5907   0.0728
 1CP  C32   C  CH2    0  -0.575  -5.9277  -2.9103  -0.4356
 1CP  C33   C  C      0   0.410  -7.4282  -2.9053  -0.7748
 1CP  O23   O  O      0  -0.609  -8.0628  -1.8450  -0.6061
 1CP  O13   O  OC    -1  -0.633  -7.8957  -3.9844  -1.1980
 1CP  C2    C  CR5    0  -0.069  -3.3283  -2.2644   1.5707
 1CP  C2A   C  CH3    0  -0.756  -4.0808  -2.8722   2.7089
 1CP  C1    C  CR5    0   0.300  -1.9614  -2.1679   1.4579
 1CP  C20   C  CH2    0  -0.599  -0.8681  -2.6283   2.3805
 1CP  C19   C  CR5    0   0.226   0.4867  -2.1581   1.9688
 1CP  N24   N  NR15   0  -0.674   0.9349  -0.8971   2.2495
 1CP  C18   C  CR5    0  -0.004   1.4489  -2.7774   1.2021
 1CP  C61   C  CH2    0  -0.523   1.3672  -4.1392   0.5887
 1CP  C62   C  CH2    0  -0.577   0.9759  -4.0909  -0.8862
 1CP  C63   C  C      0   0.412   0.9071  -5.4456  -1.6110
 1CP  O1R   O  OC    -1  -0.633   0.5308  -5.4084  -2.8021
 1CP  O2R   O  O      0  -0.609   1.2268  -6.4678  -0.9719
 1CP  C17   C  CR5    0  -0.034   2.5173  -1.8475   1.0335
 1CP  C86   C  CH3    0  -0.750   3.7687  -2.0631   0.2478
 1CP  C16   C  CR5    0   0.299   2.1661  -0.6964   1.6987
 1CP  C15   C  CH2    0  -0.651   2.8798   0.6167   1.7811
 1CP  C14   C  CR5    0   0.309   2.8888   1.3365   0.4709
 1CP  N23   N  NR15   0  -0.691   1.7250   1.7108  -0.1379
 1CP  C11   C  CR5    0   0.303   1.9774   2.2618  -1.3583
 1CP  C12   C  CR5    0  -0.069   3.3398   2.2557  -1.5401
 1CP  C81   C  CH3    0  -0.757   4.0719   2.7737  -2.7347
 1CP  C13   C  CR5    0   0.000   3.9227   1.6652  -0.3745
 1CP  C91   C  CH2    0  -0.524   5.3849   1.4610  -0.1329
 1CP  C92   C  CH2    0  -0.578   6.1278   2.7571   0.1761
 1CP  C53   C  C      0   0.410   7.6378   2.6216   0.4367
 1CP  O2M   O  O      0  -0.609   8.1257   1.4742   0.4703
 1CP  O1M   O  OC    -1  -0.634   8.2608   3.6921   0.6045
 1CP  H421  H  HCH2   0   0.214   0.1100   3.8269   0.9947
 1CP  H422  H  HCH2   0   0.227  -1.5085   3.5200   1.5474
 1CP  H411  H  HCH2   0   0.216  -2.3986   4.7191  -0.4995
 1CP  H412  H  HCH2   0   0.219  -0.7619   4.9255  -1.0625
 1CP  H7A1  H  HCH3   0   0.227  -4.3232   3.0695  -0.5550
 1CP  H7A2  H  HCH3   0   0.244  -4.4624   1.3416  -0.2596
 1CP  H7A3  H  HCH3   0   0.228  -3.6118   2.3655   0.8829
 1CP  H101  H  HCH2   0   0.257   1.0882   2.5131  -3.2769
 1CP  H102  H  HCH2   0   0.261   0.8653   3.8751  -2.2157
 1CP  H22   H  HNR5   0   0.394  -0.4066   0.3653  -2.6929
 1CP  H51   H  HCH2   0   0.264  -3.8650  -0.3804  -2.0173
 1CP  H52   H  HCH2   0   0.264  -2.3517  -1.1116  -2.4700
 1CP  H21   H  HNR5   0   0.384  -0.7619  -1.3493  -0.0568
 1CP  H311  H  HCH2   0   0.213  -5.9115  -1.2702   0.9572
 1CP  H312  H  HCH2   0   0.216  -5.5218  -0.8147  -0.6789
 1CP  H321  H  HCH2   0   0.221  -5.3705  -3.2249  -1.3256
 1CP  H322  H  HCH2   0   0.225  -5.7477  -3.7000   0.3028
 1CP  H2A1  H  HCH3   0   0.228  -4.4330  -3.8827   2.4848
 1CP  H2A2  H  HCH3   0   0.234  -3.4663  -2.9427   3.6077
 1CP  H2A3  H  HCH3   0   0.230  -4.9642  -2.2846   2.9681
 1CP  H201  H  HCH2   0   0.258  -1.0906  -2.2999   3.4013
 1CP  H202  H  HCH2   0   0.259  -0.8571  -3.7210   2.4248
 1CP  H24   H  HNR5   0   0.394   0.4527  -0.2340   2.8344
 1CP  H611  H  HCH2   0   0.216   2.3297  -4.6489   0.6874
 1CP  H612  H  HCH2   0   0.218   0.6498  -4.7569   1.1349
 1CP  H621  H  HCH2   0   0.215   0.0028  -3.5984  -0.9870
 1CP  H622  H  HCH2   0   0.227   1.6752  -3.4450  -1.4298
 1CP  H861  H  HCH3   0   0.229   3.6613  -1.7444  -0.7918
 1CP  H862  H  HCH3   0   0.233   4.6109  -1.5068   0.6612
 1CP  H863  H  HCH3   0   0.229   4.0535  -3.1165   0.2325
 1CP  H151  H  HCH2   0   0.263   2.4222   1.2329   2.5629
 1CP  H152  H  HCH2   0   0.265   3.9142   0.4612   2.0956
 1CP  H23   H  HNR5   0   0.383   0.7993   1.5674   0.2322
 1CP  H811  H  HCH3   0   0.228   4.4663   3.7819  -2.5814
 1CP  H812  H  HCH3   0   0.230   4.9248   2.1418  -2.9904
 1CP  H813  H  HCH3   0   0.233   3.4274   2.8166  -3.6143
 1CP  H911  H  HCH2   0   0.218   5.5305   0.7606   0.6925
 1CP  H912  H  HCH2   0   0.211   5.8399   0.9805  -1.0050
 1CP  H921  H  HCH2   0   0.224   5.9841   3.4740  -0.6392
 1CP  H922  H  HCH2   0   0.222   5.6709   3.2322   1.0522

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
 1CP  O18  C43   deloc     1.250  0.020  1.250
 1CP  C43  O28   deloc     1.247  0.020  1.247
 1CP  C43  C42   single    1.538  0.020  1.538
 1CP  C42  C41   single    1.528  0.020  1.528
 1CP  C42  H421  single    0.970  0.020  1.090
 1CP  C42  H422  single    0.970  0.020  1.090
 1CP  C41  C8    single    1.496  0.020  1.496
 1CP  C41  H411  single    0.970  0.020  1.090
 1CP  C41  H412  single    0.970  0.020  1.090
 1CP  C8   C7    aromatic  1.427  0.020  1.427
 1CP  C8   C9    aromatic  1.376  0.020  1.376
 1CP  C7   C7A   single    1.493  0.020  1.493
 1CP  C7   C6    aromatic  1.375  0.020  1.375
 1CP  C7A  H7A1  single    0.970  0.020  1.090
 1CP  C7A  H7A2  single    0.970  0.020  1.090
 1CP  C7A  H7A3  single    0.970  0.020  1.090
 1CP  C9   C10   single    1.492  0.020  1.492
 1CP  C9   N22   aromatic  1.367  0.020  1.367
 1CP  C10  C11   single    1.502  0.020  1.502
 1CP  C10  H101  single    0.970  0.020  1.090
 1CP  C10  H102  single    0.970  0.020  1.090
 1CP  N22  C6    aromatic  1.365  0.020  1.365
 1CP  N22  H22   single    0.860  0.020  1.020
 1CP  C6   C5    single    1.498  0.020  1.498
 1CP  C5   C4    single    1.495  0.020  1.495
 1CP  C5   H51   single    0.970  0.020  1.090
 1CP  C5   H52   single    0.970  0.020  1.090
 1CP  C4   N21   aromatic  1.365  0.020  1.365
 1CP  C4   C3    aromatic  1.375  0.020  1.375
 1CP  N21  C1    aromatic  1.363  0.020  1.363
 1CP  N21  H21   single    0.860  0.020  1.020
 1CP  C3   C31   single    1.496  0.020  1.496
 1CP  C3   C2    aromatic  1.430  0.020  1.430
 1CP  C31  C32   single    1.526  0.020  1.526
 1CP  C31  H311  single    0.970  0.020  1.090
 1CP  C31  H312  single    0.970  0.020  1.090
 1CP  C32  C33   single    1.538  0.020  1.538
 1CP  C32  H321  single    0.970  0.020  1.090
 1CP  C32  H322  single    0.970  0.020  1.090
 1CP  C33  O23   deloc     1.247  0.020  1.247
 1CP  C33  O13   deloc     1.250  0.020  1.250
 1CP  C2   C2A   single    1.494  0.020  1.494
 1CP  C2   C1    aromatic  1.375  0.020  1.375
 1CP  C2A  H2A1  single    0.970  0.020  1.090
 1CP  C2A  H2A2  single    0.970  0.020  1.090
 1CP  C2A  H2A3  single    0.970  0.020  1.090
 1CP  C1   C20   single    1.503  0.020  1.503
 1CP  C20  C19   single    1.492  0.020  1.492
 1CP  C20  H201  single    0.970  0.020  1.090
 1CP  C20  H202  single    0.970  0.020  1.090
 1CP  C19  N24   aromatic  1.367  0.020  1.367
 1CP  C19  C18   aromatic  1.377  0.020  1.377
 1CP  N24  C16   aromatic  1.364  0.020  1.364
 1CP  N24  H24   single    0.860  0.020  1.020
 1CP  C18  C61   single    1.496  0.020  1.496
 1CP  C18  C17   aromatic  1.426  0.020  1.426
 1CP  C61  C62   single    1.527  0.020  1.527
 1CP  C61  H611  single    0.970  0.020  1.090
 1CP  C61  H612  single    0.970  0.020  1.090
 1CP  C62  C63   single    1.538  0.020  1.538
 1CP  C62  H621  single    0.970  0.020  1.090
 1CP  C62  H622  single    0.970  0.020  1.090
 1CP  C63  O1R   deloc     1.250  0.020  1.250
 1CP  C63  O2R   deloc     1.247  0.020  1.247
 1CP  C17  C86   single    1.493  0.020  1.493
 1CP  C17  C16   aromatic  1.375  0.020  1.375
 1CP  C86  H861  single    0.970  0.020  1.090
 1CP  C86  H862  single    0.970  0.020  1.090
 1CP  C86  H863  single    0.970  0.020  1.090
 1CP  C16  C15   single    1.497  0.020  1.497
 1CP  C15  C14   single    1.495  0.020  1.495
 1CP  C15  H151  single    0.970  0.020  1.090
 1CP  C15  H152  single    0.970  0.020  1.090
 1CP  C14  N23   aromatic  1.366  0.020  1.366
 1CP  C14  C13   aromatic  1.375  0.020  1.375
 1CP  N23  C11   aromatic  1.363  0.020  1.363
 1CP  N23  H23   single    0.860  0.020  1.020
 1CP  C11  C12   aromatic  1.375  0.020  1.375
 1CP  C12  C81   single    1.494  0.020  1.494
 1CP  C12  C13   aromatic  1.431  0.020  1.431
 1CP  C81  H811  single    0.970  0.020  1.090
 1CP  C81  H812  single    0.970  0.020  1.090
 1CP  C81  H813  single    0.970  0.020  1.090
 1CP  C13  C91   single    1.496  0.020  1.496
 1CP  C91  C92   single    1.525  0.020  1.525
 1CP  C91  H911  single    0.970  0.020  1.090
 1CP  C91  H912  single    0.970  0.020  1.090
 1CP  C92  C53   single    1.538  0.020  1.538
 1CP  C92  H921  single    0.970  0.020  1.090
 1CP  C92  H922  single    0.970  0.020  1.090
 1CP  C53  O2M   deloc     1.247  0.020  1.247
 1CP  C53  O1M   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
 1CP  C42   C43  O28   117.95  3.000
 1CP  C42   C43  O18   115.86  3.000
 1CP  O28   C43  O18   126.18  3.000
 1CP  H422  C42  H421  104.92  3.000
 1CP  H422  C42  C41   109.39  3.000
 1CP  H421  C42  C41   109.35  3.000
 1CP  H422  C42  C43   108.12  3.000
 1CP  H421  C42  C43   108.36  3.000
 1CP  C41   C42  C43   116.12  3.000
 1CP  H412  C41  H411  105.76  3.000
 1CP  H412  C41  C8    110.35  3.000
 1CP  H411  C41  C8    109.65  3.000
 1CP  H412  C41  C42   109.35  3.000
 1CP  H411  C41  C42   109.20  3.000
 1CP  C8    C41  C42   112.32  3.000
 1CP  C9    C8   C7    107.23  3.000
 1CP  C9    C8   C41   127.12  3.000
 1CP  C7    C8   C41   125.55  3.000
 1CP  C6    C7   C7A   126.83  3.000
 1CP  C6    C7   C8    107.33  3.000
 1CP  C7A   C7   C8    125.85  3.000
 1CP  H7A3  C7A  H7A2  107.00  3.000
 1CP  H7A3  C7A  H7A1  106.56  3.000
 1CP  H7A2  C7A  H7A1  107.40  3.000
 1CP  H7A3  C7A  C7    112.05  3.000
 1CP  H7A2  C7A  C7    111.75  3.000
 1CP  H7A1  C7A  C7    111.76  3.000
 1CP  N22   C9   C10   122.20  3.000
 1CP  N22   C9   C8    107.45  3.000
 1CP  C10   C9   C8    130.21  3.000
 1CP  H102  C10  H101  105.35  3.000
 1CP  H102  C10  C11   109.98  3.000
 1CP  H101  C10  C11   109.18  3.000
 1CP  H102  C10  C9    108.27  3.000
 1CP  H101  C10  C9    110.48  3.000
 1CP  C11   C10  C9    113.27  3.000
 1CP  H22   N22  C6    124.70  3.000
 1CP  H22   N22  C9    124.73  3.000
 1CP  C6    N22  C9    110.45  3.000
 1CP  C5    C6   N22   121.97  3.000
 1CP  C5    C6   C7    130.38  3.000
 1CP  N22   C6   C7    107.54  3.000
 1CP  H52   C5   H51   105.43  3.000
 1CP  H52   C5   C4    110.85  3.000
 1CP  H51   C5   C4    108.23  3.000
 1CP  H52   C5   C6    109.25  3.000
 1CP  H51   C5   C6    110.34  3.000
 1CP  C4    C5   C6    112.51  3.000
 1CP  C3    C4   N21   107.52  3.000
 1CP  C3    C4   C5    131.03  3.000
 1CP  N21   C4   C5    121.37  3.000
 1CP  H21   N21  C1    123.90  3.000
 1CP  H21   N21  C4    125.42  3.000
 1CP  C1    N21  C4    110.65  3.000
 1CP  C2    C3   C31   125.99  3.000
 1CP  C2    C3   C4    107.06  3.000
 1CP  C31   C3   C4    126.94  3.000
 1CP  H312  C31  H311  105.61  3.000
 1CP  H312  C31  C32   109.06  3.000
 1CP  H311  C31  C32   109.30  3.000
 1CP  H312  C31  C3    109.91  3.000
 1CP  H311  C31  C3    109.94  3.000
 1CP  C32   C31  C3    112.76  3.000
 1CP  H322  C32  H321  104.88  3.000
 1CP  H322  C32  C33   108.13  3.000
 1CP  H321  C32  C33   108.53  3.000
 1CP  H322  C32  C31   109.68  3.000
 1CP  H321  C32  C31   109.10  3.000
 1CP  C33   C32  C31   115.96  3.000
 1CP  O13   C33  O23   126.12  3.000
 1CP  O13   C33  C32   115.89  3.000
 1CP  O23   C33  C32   117.98  3.000
 1CP  C1    C2   C2A   126.29  3.000
 1CP  C1    C2   C3    107.33  3.000
 1CP  C2A   C2   C3    126.38  3.000
 1CP  H2A3  C2A  H2A2  107.15  3.000
 1CP  H2A3  C2A  H2A1  106.58  3.000
 1CP  H2A2  C2A  H2A1  106.89  3.000
 1CP  H2A3  C2A  C2    111.68  3.000
 1CP  H2A2  C2A  C2    111.73  3.000
 1CP  H2A1  C2A  C2    112.47  3.000
 1CP  C20   C1   C2    130.65  3.000
 1CP  C20   C1   N21   121.91  3.000
 1CP  C2    C1   N21   107.43  3.000
 1CP  H202  C20  H201  105.31  3.000
 1CP  H202  C20  C19   108.47  3.000
 1CP  H201  C20  C19   110.31  3.000
 1CP  H202  C20  C1    109.77  3.000
 1CP  H201  C20  C1    109.42  3.000
 1CP  C19   C20  C1    113.24  3.000
 1CP  C18   C19  N24   107.45  3.000
 1CP  C18   C19  C20   130.26  3.000
 1CP  N24   C19  C20   122.12  3.000
 1CP  H24   N24  C16   124.75  3.000
 1CP  H24   N24  C19   124.71  3.000
 1CP  C16   N24  C19   110.41  3.000
 1CP  C17   C18  C61   125.87  3.000
 1CP  C17   C18  C19   107.21  3.000
 1CP  C61   C18  C19   126.83  3.000
 1CP  H612  C61  H611  105.62  3.000
 1CP  H612  C61  C62   109.42  3.000
 1CP  H611  C61  C62   109.12  3.000
 1CP  H612  C61  C18   110.21  3.000
 1CP  H611  C61  C18   109.83  3.000
 1CP  C62   C61  C18   112.42  3.000
 1CP  H622  C62  H621  104.84  3.000
 1CP  H622  C62  C63   108.29  3.000
 1CP  H621  C62  C63   108.24  3.000
 1CP  H622  C62  C61   109.52  3.000
 1CP  H621  C62  C61   109.32  3.000
 1CP  C63   C62  C61   116.04  3.000
 1CP  O2R   C63  O1R   126.16  3.000
 1CP  O2R   C63  C62   117.96  3.000
 1CP  O1R   C63  C62   115.88  3.000
 1CP  C16   C17  C86   126.12  3.000
 1CP  C16   C17  C18   107.30  3.000
 1CP  C86   C17  C18   126.56  3.000
 1CP  H863  C86  H862  107.22  3.000
 1CP  H863  C86  H861  107.09  3.000
 1CP  H862  C86  H861  106.72  3.000
 1CP  H863  C86  C17   111.44  3.000
 1CP  H862  C86  C17   111.96  3.000
 1CP  H861  C86  C17   112.09  3.000
 1CP  C15   C16  C17   129.74  3.000
 1CP  C15   C16  N24   122.50  3.000
 1CP  C17   C16  N24   107.63  3.000
 1CP  H152  C15  H151  105.68  3.000
 1CP  H152  C15  C14   108.37  3.000
 1CP  H151  C15  C14   110.92  3.000
 1CP  H152  C15  C16   110.03  3.000
 1CP  H151  C15  C16   109.49  3.000
 1CP  C14   C15  C16   112.15  3.000
 1CP  C13   C14  N23   107.53  3.000
 1CP  C13   C14  C15   131.17  3.000
 1CP  N23   C14  C15   121.17  3.000
 1CP  H23   N23  C11   123.84  3.000
 1CP  H23   N23  C14   125.48  3.000
 1CP  C11   N23  C14   110.63  3.000
 1CP  C12   C11  N23   107.47  3.000
 1CP  C12   C11  C10   130.65  3.000
 1CP  N23   C11  C10   121.86  3.000
 1CP  C13   C12  C81   126.51  3.000
 1CP  C13   C12  C11   107.33  3.000
 1CP  C81   C12  C11   126.16  3.000
 1CP  H813  C81  H812  107.18  3.000
 1CP  H813  C81  H811  106.85  3.000
 1CP  H812  C81  H811  106.54  3.000
 1CP  H813  C81  C12   111.64  3.000
 1CP  H812  C81  C12   111.68  3.000
 1CP  H811  C81  C12   112.61  3.000
 1CP  C91   C13  C12   125.88  3.000
 1CP  C91   C13  C14   127.08  3.000
 1CP  C12   C13  C14   107.04  3.000
 1CP  H912  C91  H911  105.37  3.000
 1CP  H912  C91  C92   109.38  3.000
 1CP  H911  C91  C92   109.08  3.000
 1CP  H912  C91  C13   109.72  3.000
 1CP  H911  C91  C13   109.86  3.000
 1CP  C92   C91  C13   113.13  3.000
 1CP  H922  C92  H921  104.86  3.000
 1CP  H922  C92  C53   108.18  3.000
 1CP  H921  C92  C53   108.22  3.000
 1CP  H922  C92  C91   109.09  3.000
 1CP  H921  C92  C91   109.97  3.000
 1CP  C53   C92  C91   115.95  3.000
 1CP  O1M   C53  O2M   126.11  3.000
 1CP  O1M   C53  C92   115.88  3.000
 1CP  O2M   C53  C92   118.01  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
 1CP  CONST_01  N22   C6   C7   C8      0.00   0.0  0
 1CP  CONST_02  C6    N22  C9   C8      0.00   0.0  0
 1CP  CONST_03  N22   C9   C8   C7      0.00   0.0  0
 1CP  CONST_04  C9    N22  C6   C7      0.00   0.0  0
 1CP  CONST_05  C6    C7   C8   C9      0.00   0.0  0
 1CP  CONST_06  C2    C1   N21  C4      0.00   0.0  0
 1CP  CONST_07  C1    C2   C3   C4      0.00   0.0  0
 1CP  CONST_08  C2    C3   C4   N21     0.00   0.0  0
 1CP  CONST_09  C3    C2   C1   N21     0.00   0.0  0
 1CP  CONST_10  C1    N21  C4   C3      0.00   0.0  0
 1CP  CONST_11  C17   C16  N24  C19     0.00   0.0  0
 1CP  CONST_12  C16   C17  C18  C19     0.00   0.0  0
 1CP  CONST_13  C17   C18  C19  N24     0.00   0.0  0
 1CP  CONST_14  C18   C17  C16  N24     0.00   0.0  0
 1CP  CONST_15  C16   N24  C19  C18     0.00   0.0  0
 1CP  CONST_16  C12   C11  N23  C14     0.00   0.0  0
 1CP  CONST_17  C11   C12  C13  C14     0.00   0.0  0
 1CP  CONST_18  C12   C13  C14  N23     0.00   0.0  0
 1CP  CONST_19  C13   C12  C11  N23     0.00   0.0  0
 1CP  CONST_20  C13   C14  N23  C11     0.00   0.0  0
 1CP  CONST_21  C6    C7   C8   C41   180.00   0.0  0
 1CP  CONST_22  C10   C9   C8   C41     0.00   0.0  0
 1CP  CONST_23  N22   C9   C8   C41   180.00   0.0  0
 1CP  CONST_24  C9    C8   C7   C7A   180.00   0.0  0
 1CP  CONST_25  N22   C6   C7   C7A   180.00   0.0  0
 1CP  CONST_26  C5    C6   C7   C7A     0.00   0.0  0
 1CP  CONST_27  C81   C12  C11  C10     0.00   0.0  0
 1CP  CONST_28  C31   C3   C4   C5      0.00   0.0  0
 1CP  CONST_29  C2A   C2   C3   C4    180.00   0.0  0
 1CP  CONST_30  C31   C3   C4   N21   180.00   0.0  0
 1CP  CONST_31  C2A   C2   C1   N21   180.00   0.0  0
 1CP  CONST_32  C1    C2   C3   C31   180.00   0.0  0
 1CP  CONST_33  C20   C1   C2   C2A     0.00   0.0  0
 1CP  CONST_34  C61   C18  C19  C20     0.00   0.0  0
 1CP  CONST_35  C86   C17  C18  C19   180.00   0.0  0
 1CP  CONST_36  C61   C18  C19  N24   180.00   0.0  0
 1CP  CONST_37  C86   C17  C16  N24   180.00   0.0  0
 1CP  CONST_38  C16   C17  C18  C61   180.00   0.0  0
 1CP  CONST_39  C15   C16  C17  C86     0.00   0.0  0
 1CP  CONST_40  C91   C13  C14  C15     0.00   0.0  0
 1CP  CONST_41  C81   C12  C13  C14   180.00   0.0  0
 1CP  CONST_42  C91   C13  C14  N23   180.00   0.0  0
 1CP  CONST_43  C81   C12  C11  N23   180.00   0.0  0
 1CP  CONST_44  C91   C13  C12  C11   180.00   0.0  0
 1CP  CONST_45  H22   N22  C9   C8    180.00   0.0  0
 1CP  CONST_46  H23   N23  C11  C10     0.00   0.0  0
 1CP  CONST_47  H21   N21  C4   C5      0.00   0.0  0
 1CP  CONST_48  H24   N24  C19  C20     0.00   0.0  0
 1CP  Var_01    C11   C10  C9   C8     98.38  30.0  1
 1CP  Var_02    C4    C5   C6   C7    -69.01  30.0  1
 1CP  Var_03    N23   C11  C10  C9    -16.42  30.0  1
 1CP  Var_04    N21   C4   C5   C6    -57.63  30.0  1
 1CP  Var_05    C19   C20  C1   N21     9.37  30.0  1
 1CP  Var_06    N24   C19  C20  C1     80.54  30.0  1
 1CP  Var_07    C14   C15  C16  N24  -106.95  30.0  1
 1CP  Var_08    N23   C14  C15  C16    60.90  30.0  1
 1CP  Var_09    C7    C8   C41  C42    82.54  30.0  2
 1CP  Var_10    C32   C31  C3   C4    100.41  30.0  2
 1CP  Var_11    C62   C61  C18  C19    99.01  30.0  2
 1CP  Var_12    C92   C91  C13  C14  -106.46  30.0  2
 1CP  Var_13    H7A1  C7A  C7   C8     56.06  30.0  2
 1CP  Var_14    H2A1  C2A  C2   C3     78.74  30.0  2
 1CP  Var_15    H861  C86  C17  C18    90.38  30.0  2
 1CP  Var_16    H811  C81  C12  C11    98.35  30.0  2
 1CP  Var_17    C8    C41  C42  C43  -176.01  30.0  3
 1CP  Var_18    C33   C32  C31  C3    179.36  30.0  3
 1CP  Var_19    C63   C62  C61  C18   178.29  30.0  3
 1CP  Var_20    C53   C92  C91  C13   179.96  30.0  3
 1CP  Var_21    C41   C42  C43  O18  -173.88  30.0  3
 1CP  Var_22    O23   C33  C32  C31    -0.44  30.0  3
 1CP  Var_23    O1R   C63  C62  C61   177.03  30.0  3
 1CP  Var_24    O2M   C53  C92  C91    -4.87  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
 1CP  plan-1  C41  0.020
 1CP  plan-1  C8   0.020
 1CP  plan-1  C7   0.020
 1CP  plan-1  C7A  0.020
 1CP  plan-1  C9   0.020
 1CP  plan-1  C10  0.020
 1CP  plan-1  N22  0.020
 1CP  plan-1  C6   0.020
 1CP  plan-1  C5   0.020
 1CP  plan-1  H22  0.020
 1CP  plan-2  C5   0.020
 1CP  plan-2  C4   0.020
 1CP  plan-2  N21  0.020
 1CP  plan-2  C3   0.020
 1CP  plan-2  C31  0.020
 1CP  plan-2  C2   0.020
 1CP  plan-2  C2A  0.020
 1CP  plan-2  C1   0.020
 1CP  plan-2  C20  0.020
 1CP  plan-2  H21  0.020
 1CP  plan-3  C20  0.020
 1CP  plan-3  C19  0.020
 1CP  plan-3  N24  0.020
 1CP  plan-3  C18  0.020
 1CP  plan-3  C61  0.020
 1CP  plan-3  C17  0.020
 1CP  plan-3  C86  0.020
 1CP  plan-3  C16  0.020
 1CP  plan-3  C15  0.020
 1CP  plan-3  H24  0.020
 1CP  plan-4  C10  0.020
 1CP  plan-4  C15  0.020
 1CP  plan-4  C14  0.020
 1CP  plan-4  N23  0.020
 1CP  plan-4  C11  0.020
 1CP  plan-4  C12  0.020
 1CP  plan-4  C81  0.020
 1CP  plan-4  C13  0.020
 1CP  plan-4  C91  0.020
 1CP  plan-4  H23  0.020
 1CP  plan-5  O18  0.020
 1CP  plan-5  C43  0.020
 1CP  plan-5  O28  0.020
 1CP  plan-5  C42  0.020
 1CP  plan-6  C32  0.020
 1CP  plan-6  C33  0.020
 1CP  plan-6  O23  0.020
 1CP  plan-6  O13  0.020
 1CP  plan-7  C62  0.020
 1CP  plan-7  C63  0.020
 1CP  plan-7  O1R  0.020
 1CP  plan-7  O2R  0.020
 1CP  plan-8  C92  0.020
 1CP  plan-8  C53  0.020
 1CP  plan-8  O2M  0.020
 1CP  plan-8  O1M  0.020

