# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  3 00:51:05 2021
#   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  92  48  .  2022-03-15  2022-11-17
;
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  OH1   0  -0.616  14.0859  77.5678  60.4963
 CP3  C63   C  C     0   0.529  15.0397  77.6912  61.4003
 CP3  O1R   O  O     0  -0.467  15.1916  78.6835  62.0783
 CP3  C62   C  CH2   0  -0.543  15.9083  76.4701  61.5287
 CP3  C61   C  CH2   0  -0.540  15.6676  75.7849  62.8840
 CP3  C18   C  CR5   0  -0.033  14.2371  75.4073  63.1140
 CP3  C19   C  CR5   0   0.330  13.5561  74.4173  62.4465
 CP3  N24   N  NR15  0  -0.697  12.2782  74.4121  62.9127
 CP3  C20   C  CH2   0  -0.639  14.0167  73.4920  61.3637
 CP3  C1    C  CR5   0   0.291  13.3638  72.1491  61.4006
 CP3  C17   C  CR5   0  -0.054  13.3128  76.0261  64.0132
 CP3  C86   C  CH3   0  -0.761  13.6080  77.1527  64.9493
 CP3  C16   C  CR5   0   0.320  12.1091  75.3770  63.8636
 CP3  C15   C  CH2   0  -0.636  10.7906  75.5556  64.5505
 CP3  C14   C  CR5   0   0.273   9.6438  75.5210  63.5940
 CP3  N23   N  NR15  0  -0.687   8.9547  74.3717  63.3352
 CP3  C13   C  CR5   0   0.010   9.1516  76.4910  62.7567
 CP3  C51   C  CH2   0  -0.541   9.6594  77.8900  62.6295
 CP3  C52   C  CH2   0  -0.589  10.6891  78.0008  61.5010
 CP3  C53   C  C     0   0.593  11.2301  79.3740  61.2198
 CP3  O2M   O  OH1   0  -0.570  10.4158  80.3518  61.5589
 CP3  O1M   O  O     0  -0.478  12.3057  79.5886  60.6926
 CP3  C12   C  CR5   0  -0.049   8.1187  75.8957  61.9709
 CP3  C81   C  CH3   0  -0.758   7.3355  76.5848  60.9030
 CP3  C11   C  CR5   0   0.321   8.0196  74.5816  62.3607
 CP3  C10   C  CH2   0  -0.663   7.1912  73.4562  61.8251
 CP3  C6    C  CR5   0   0.320   7.9486  72.6317  60.8333
 CP3  N22   N  NR15  0  -0.675   8.8456  71.6802  61.2219
 CP3  C7    C  CR5   0  -0.042   8.0044  72.7211  59.4626
 CP3  C7A   C  CH3   0  -0.758   7.1913  73.6338  58.6028
 CP3  C8    C  CR5   0  -0.046   8.9860  71.7810  59.0211
 CP3  C41   C  CH2   0  -0.542   9.4450  71.5786  57.6108
 CP3  C42   C  CH2   0  -0.549  10.7677  72.2990  57.2883
 CP3  C43   C  C     0   0.562  10.6528  73.7737  57.5500
 CP3  O28   O  OH1   0  -0.595  11.2573  74.1511  58.6794
 CP3  O18   O  O     0  -0.440  10.0610  74.5494  56.8432
 CP3  C9    C  CR5   0   0.284   9.4786  71.1467  60.1391
 CP3  C5    C  CH2   0  -0.618  10.5397  70.1062  60.2816
 CP3  C4    C  CR5   0   0.309  11.7761  70.6305  60.9477
 CP3  N21   N  NR15  0  -0.710  12.2118  71.8991  60.7113
 CP3  C3    C  CR5   0  -0.033  12.6673  70.0455  61.8193
 CP3  C2    C  CR5   0  -0.048  13.6776  71.0145  62.1080
 CP3  C2A   C  CH3   0  -0.758  14.8440  70.8413  63.0256
 CP3  C31   C  CH2   0  -0.538  12.6232  68.6465  62.3428
 CP3  C32   C  CH2   0  -0.547  13.6752  67.7337  61.6954
 CP3  C33   C  C     0   0.540  13.5756  67.7140  60.1965
 CP3  O13   O  O     0  -0.447  14.4599  68.0233  59.4364
 CP3  O23   O  OH1   0  -0.591  12.3810  67.3005  59.7802
 CP3  HOR   H  HOH1  0   0.483  13.4765  78.3459  60.5237
 CP3  H621  H  HCH2  0   0.253  15.7144  75.7696  60.7166
 CP3  H622  H  HCH2  0   0.266  16.9546  76.7765  61.4578
 CP3  H611  H  HCH2  0   0.247  16.3116  74.9015  62.9202
 CP3  H612  H  HCH2  0   0.247  16.0178  76.4410  63.6829
 CP3  HN4   H  HNR5  0   0.377  11.5498  73.7962  62.5894
 CP3  H201  H  HCH2  0   0.260  13.8483  73.9471  60.3803
 CP3  H202  H  HCH2  0   0.263  15.0990  73.3712  61.4466
 CP3  H861  H  HCH3  0   0.237  14.0929  77.9830  64.4357
 CP3  H862  H  HCH3  0   0.232  12.6978  77.5460  65.4034
 CP3  H863  H  HCH3  0   0.228  14.2682  76.8513  65.7664
 CP3  H151  H  HCH2  0   0.264  10.6487  74.7851  65.3172
 CP3  H152  H  HCH2  0   0.265  10.7979  76.5060  65.0881
 CP3  HN3   H  HNR5  0   0.394   9.0473  73.5234  63.8703
 CP3  H511  H  HCH2  0   0.246   8.8260  78.5706  62.4442
 CP3  H512  H  HCH2  0   0.246  10.1172  78.2112  63.5689
 CP3  H521  H  HCH2  0   0.293  11.5302  77.3327  61.6979
 CP3  H522  H  HCH2  0   0.288  10.2427  77.6546  60.5611
 CP3  HOM   H  HOH1  0   0.488  10.8040  81.2108  61.3302
 CP3  H811  H  HCH3  0   0.231   7.9153  76.7075  59.9847
 CP3  H812  H  HCH3  0   0.236   6.4344  76.0330  60.6362
 CP3  H813  H  HCH3  0   0.234   7.0211  77.5826  61.2159
 CP3  H101  H  HCH2  0   0.269   6.8256  72.8297  62.6461
 CP3  H102  H  HCH2  0   0.270   6.3010  73.8620  61.3417
 CP3  HN2   H  HNR5  0   0.392   8.9960  71.3811  62.1716
 CP3  H7A1  H  HCH3  0   0.235   7.7176  74.5567  58.3539
 CP3  H7A2  H  HCH3  0   0.234   6.9210  73.1586  57.6585
 CP3  H7A3  H  HCH3  0   0.235   6.2622  73.9215  59.0954
 CP3  H411  H  HCH2  0   0.259   9.5963  70.5188  57.3952
 CP3  H412  H  HCH2  0   0.253   8.6763  71.9221  56.9156
 CP3  H421  H  HCH2  0   0.249  11.5794  71.8642  57.8720
 CP3  H422  H  HCH2  0   0.283  11.0093  72.1578  56.2333
 CP3  HO8   H  HOH1  0   0.470  11.1218  75.0990  58.8269
 CP3  H51   H  HCH2  0   0.267  10.1695  69.2498  60.8516
 CP3  H52   H  HCH2  0   0.261  10.7734  69.7137  59.2871
 CP3  HN1   H  HNR5  0   0.407  11.7408  72.5643  60.1156
 CP3  H2A1  H  HCH3  0   0.234  14.5535  70.3569  63.9601
 CP3  H2A2  H  HCH3  0   0.232  15.6337  70.2276  62.5852
 CP3  H2A3  H  HCH3  0   0.238  15.2910  71.8010  63.2877
 CP3  H311  H  HCH2  0   0.251  12.8055  68.6385  63.4209
 CP3  H312  H  HCH2  0   0.247  11.6287  68.2192  62.2047
 CP3  H321  H  HCH2  0   0.260  14.6787  68.0630  61.9615
 CP3  H322  H  HCH2  0   0.275  13.5566  66.7128  62.0703
 CP3  HO3   H  HOH1  0   0.478  12.3446  67.3160  58.8124

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   single    1.320  0.020  1.320
 CP3  O2R  HOR   single    0.850  0.020  0.980
 CP3  C63  O1R   double    1.211  0.020  1.211
 CP3  C63  C62   single    1.504  0.020  1.504
 CP3  C62  C61   single    1.538  0.020  1.538
 CP3  C62  H621  single    0.970  0.020  1.090
 CP3  C62  H622  single    0.970  0.020  1.090
 CP3  C61  C18   single    1.497  0.020  1.497
 CP3  C61  H611  single    0.970  0.020  1.090
 CP3  C61  H612  single    0.970  0.020  1.090
 CP3  C18  C19   aromatic  1.375  0.020  1.375
 CP3  C18  C17   aromatic  1.430  0.020  1.430
 CP3  C19  N24   aromatic  1.360  0.020  1.360
 CP3  C19  C20   single    1.497  0.020  1.497
 CP3  N24  C16   aromatic  1.365  0.020  1.365
 CP3  N24  HN4   single    0.860  0.020  1.020
 CP3  C20  C1    single    1.494  0.020  1.494
 CP3  C20  H201  single    0.970  0.020  1.090
 CP3  C20  H202  single    0.970  0.020  1.090
 CP3  C1   N21   aromatic  1.366  0.020  1.366
 CP3  C1   C2    aromatic  1.373  0.020  1.373
 CP3  C17  C86   single    1.494  0.020  1.494
 CP3  C17  C16   aromatic  1.376  0.020  1.376
 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  1.365  0.020  1.365
 CP3  C14  C13   aromatic  1.373  0.020  1.373
 CP3  N23  C11   aromatic  1.367  0.020  1.367
 CP3  N23  HN3   single    0.860  0.020  1.020
 CP3  C13  C51   single    1.494  0.020  1.494
 CP3  C13  C12   aromatic  1.428  0.020  1.428
 CP3  C51  C52   single    1.532  0.020  1.532
 CP3  C51  H511  single    0.970  0.020  1.090
 CP3  C51  H512  single    0.970  0.020  1.090
 CP3  C52  C53   single    1.502  0.020  1.502
 CP3  C52  H521  single    0.970  0.020  1.090
 CP3  C52  H522  single    0.970  0.020  1.090
 CP3  C53  O2M   single    1.317  0.020  1.317
 CP3  C53  O1M   double    1.217  0.020  1.217
 CP3  O2M  HOM   single    0.850  0.020  0.980
 CP3  C12  C81   single    1.493  0.020  1.493
 CP3  C12  C11   aromatic  1.374  0.020  1.374
 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    1.496  0.020  1.496
 CP3  C10  C6    single    1.496  0.020  1.496
 CP3  C10  H101  single    0.970  0.020  1.090
 CP3  C10  H102  single    0.970  0.020  1.090
 CP3  C6   N22   aromatic  1.364  0.020  1.364
 CP3  C6   C7    aromatic  1.375  0.020  1.375
 CP3  N22  C9    aromatic  1.363  0.020  1.363
 CP3  N22  HN2   single    0.860  0.020  1.020
 CP3  C7   C7A   single    1.494  0.020  1.494
 CP3  C7   C8    aromatic  1.429  0.020  1.429
 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    1.497  0.020  1.497
 CP3  C8   C9    aromatic  1.377  0.020  1.377
 CP3  C41  C42   single    1.540  0.020  1.540
 CP3  C41  H411  single    0.970  0.020  1.090
 CP3  C41  H412  single    0.970  0.020  1.090
 CP3  C42  C43   single    1.502  0.020  1.502
 CP3  C42  H421  single    0.970  0.020  1.090
 CP3  C42  H422  single    0.970  0.020  1.090
 CP3  C43  O28   single    1.335  0.020  1.335
 CP3  C43  O18   double    1.205  0.020  1.205
 CP3  O28  HO8   single    0.850  0.020  0.980
 CP3  C9   C5    single    1.493  0.020  1.493
 CP3  C5   C4    single    1.499  0.020  1.499
 CP3  C5   H51   single    0.970  0.020  1.090
 CP3  C5   H52   single    0.970  0.020  1.090
 CP3  C4   N21   aromatic  1.362  0.020  1.362
 CP3  C4   C3    aromatic  1.377  0.020  1.377
 CP3  N21  HN1   single    0.860  0.020  1.020
 CP3  C3   C2    aromatic  1.429  0.020  1.429
 CP3  C3   C31   single    1.494  0.020  1.494
 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    1.536  0.020  1.536
 CP3  C31  H311  single    0.970  0.020  1.090
 CP3  C31  H312  single    0.970  0.020  1.090
 CP3  C32  C33   single    1.502  0.020  1.502
 CP3  C32  H321  single    0.970  0.020  1.090
 CP3  C32  H322  single    0.970  0.020  1.090
 CP3  C33  O13   double    1.206  0.020  1.206
 CP3  C33  O23   single    1.331  0.020  1.331
 CP3  O23  HO3   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
 CP3  HOR   O2R  C63   110.66  3.000
 CP3  C62   C63  O1R   123.02  3.000
 CP3  C62   C63  O2R   113.57  3.000
 CP3  O1R   C63  O2R   123.40  3.000
 CP3  H622  C62  H621  107.60  3.000
 CP3  H622  C62  C61   109.39  3.000
 CP3  H621  C62  C61   110.03  3.000
 CP3  H622  C62  C63   108.65  3.000
 CP3  H621  C62  C63   110.83  3.000
 CP3  C61   C62  C63   110.28  3.000
 CP3  H612  C61  H611  105.81  3.000
 CP3  H612  C61  C18   110.23  3.000
 CP3  H611  C61  C18   110.72  3.000
 CP3  H612  C61  C62   109.09  3.000
 CP3  H611  C61  C62   107.27  3.000
 CP3  C18   C61  C62   113.41  3.000
 CP3  C17   C18  C19   107.26  3.000
 CP3  C17   C18  C61   127.22  3.000
 CP3  C19   C18  C61   125.48  3.000
 CP3  C20   C19  N24   122.32  3.000
 CP3  C20   C19  C18   130.09  3.000
 CP3  N24   C19  C18   107.56  3.000
 CP3  HN4   N24  C16   124.48  3.000
 CP3  HN4   N24  C19   124.88  3.000
 CP3  C16   N24  C19   110.63  3.000
 CP3  H202  C20  H201  105.43  3.000
 CP3  H202  C20  C1    109.38  3.000
 CP3  H201  C20  C1    109.16  3.000
 CP3  H202  C20  C19   108.56  3.000
 CP3  H201  C20  C19   110.17  3.000
 CP3  C1    C20  C19   113.79  3.000
 CP3  C2    C1   N21   107.55  3.000
 CP3  C2    C1   C20   130.97  3.000
 CP3  N21   C1   C20   121.39  3.000
 CP3  C16   C17  C86   126.64  3.000
 CP3  C16   C17  C18   107.03  3.000
 CP3  C86   C17  C18   126.32  3.000
 CP3  H863  C86  H862  107.00  3.000
 CP3  H863  C86  H861  107.07  3.000
 CP3  H862  C86  H861  107.02  3.000
 CP3  H863  C86  C17   112.33  3.000
 CP3  H862  C86  C17   111.58  3.000
 CP3  H861  C86  C17   111.53  3.000
 CP3  C15   C16  C17   131.63  3.000
 CP3  C15   C16  N24   120.86  3.000
 CP3  C17   C16  N24   107.51  3.000
 CP3  H152  C15  H151  105.56  3.000
 CP3  H152  C15  C14   109.91  3.000
 CP3  H151  C15  C14   109.40  3.000
 CP3  H152  C15  C16   108.89  3.000
 CP3  H151  C15  C16   110.55  3.000
 CP3  C14   C15  C16   112.30  3.000
 CP3  C13   C14  N23   107.36  3.000
 CP3  C13   C14  C15   130.51  3.000
 CP3  N23   C14  C15   121.91  3.000
 CP3  HN3   N23  C11   124.81  3.000
 CP3  HN3   N23  C14   124.20  3.000
 CP3  C11   N23  C14   110.57  3.000
 CP3  C12   C13  C51   126.13  3.000
 CP3  C12   C13  C14   107.48  3.000
 CP3  C51   C13  C14   126.29  3.000
 CP3  H512  C51  H511  106.39  3.000
 CP3  H512  C51  C52   109.29  3.000
 CP3  H511  C51  C52   110.06  3.000
 CP3  H512  C51  C13   110.15  3.000
 CP3  H511  C51  C13   109.80  3.000
 CP3  C52   C51  C13   111.04  3.000
 CP3  H522  C52  H521  105.95  3.000
 CP3  H522  C52  C53   105.94  3.000
 CP3  H521  C52  C53   108.40  3.000
 CP3  H522  C52  C51   109.57  3.000
 CP3  H521  C52  C51   109.92  3.000
 CP3  C53   C52  C51   116.50  3.000
 CP3  O1M   C53  O2M   121.81  3.000
 CP3  O1M   C53  C52   124.10  3.000
 CP3  O2M   C53  C52   114.07  3.000
 CP3  HOM   O2M  C53   110.45  3.000
 CP3  C11   C12  C81   127.33  3.000
 CP3  C11   C12  C13   107.14  3.000
 CP3  C81   C12  C13   125.50  3.000
 CP3  H813  C81  H812  107.14  3.000
 CP3  H813  C81  H811  106.91  3.000
 CP3  H812  C81  H811  106.85  3.000
 CP3  H813  C81  C12   111.58  3.000
 CP3  H812  C81  C12   112.03  3.000
 CP3  H811  C81  C12   112.00  3.000
 CP3  C10   C11  C12   131.11  3.000
 CP3  C10   C11  N23   121.23  3.000
 CP3  C12   C11  N23   107.44  3.000
 CP3  H102  C10  H101  105.80  3.000
 CP3  H102  C10  C6    108.92  3.000
 CP3  H101  C10  C6    110.53  3.000
 CP3  H102  C10  C11   109.30  3.000
 CP3  H101  C10  C11   110.28  3.000
 CP3  C6    C10  C11   111.81  3.000
 CP3  C7    C6   N22   107.62  3.000
 CP3  C7    C6   C10   130.23  3.000
 CP3  N22   C6   C10   121.91  3.000
 CP3  HN2   N22  C9    124.30  3.000
 CP3  HN2   N22  C6    125.03  3.000
 CP3  C9    N22  C6    110.62  3.000
 CP3  C8    C7   C7A   126.71  3.000
 CP3  C8    C7   C6    107.05  3.000
 CP3  C7A   C7   C6    126.25  3.000
 CP3  H7A3  C7A  H7A2  107.15  3.000
 CP3  H7A3  C7A  H7A1  106.91  3.000
 CP3  H7A2  C7A  H7A1  106.89  3.000
 CP3  H7A3  C7A  C7    111.40  3.000
 CP3  H7A2  C7A  C7    111.51  3.000
 CP3  H7A1  C7A  C7    112.67  3.000
 CP3  C9    C8   C41   126.39  3.000
 CP3  C9    C8   C7    107.33  3.000
 CP3  C41   C8   C7    126.20  3.000
 CP3  H412  C41  H411  106.09  3.000
 CP3  H412  C41  C42   108.91  3.000
 CP3  H411  C41  C42   107.07  3.000
 CP3  H412  C41  C8    109.97  3.000
 CP3  H411  C41  C8    111.08  3.000
 CP3  C42   C41  C8    113.41  3.000
 CP3  H422  C42  H421  107.53  3.000
 CP3  H422  C42  C43   108.20  3.000
 CP3  H421  C42  C43   110.81  3.000
 CP3  H422  C42  C41   109.38  3.000
 CP3  H421  C42  C41   109.92  3.000
 CP3  C43   C42  C41   110.92  3.000
 CP3  O18   C43  O28   122.45  3.000
 CP3  O18   C43  C42   124.58  3.000
 CP3  O28   C43  C42   112.96  3.000
 CP3  HO8   O28  C43   110.00  3.000
 CP3  C5    C9   C8    130.76  3.000
 CP3  C5    C9   N22   121.81  3.000
 CP3  C8    C9   N22   107.38  3.000
 CP3  H52   C5   H51   105.37  3.000
 CP3  H52   C5   C4    110.68  3.000
 CP3  H51   C5   C4    108.76  3.000
 CP3  H52   C5   C9    108.36  3.000
 CP3  H51   C5   C9    110.79  3.000
 CP3  C4    C5   C9    112.63  3.000
 CP3  C3    C4   N21   107.36  3.000
 CP3  C3    C4   C5    131.80  3.000
 CP3  N21   C4   C5    120.83  3.000
 CP3  HN1   N21  C4    124.53  3.000
 CP3  HN1   N21  C1    124.81  3.000
 CP3  C4    N21  C1    110.66  3.000
 CP3  C31   C3   C2    125.79  3.000
 CP3  C31   C3   C4    126.89  3.000
 CP3  C2    C3   C4    107.30  3.000
 CP3  C2A   C2   C3    126.67  3.000
 CP3  C2A   C2   C1    126.19  3.000
 CP3  C3    C2   C1    107.13  3.000
 CP3  H2A3  C2A  H2A2  107.15  3.000
 CP3  H2A3  C2A  H2A1  107.08  3.000
 CP3  H2A2  C2A  H2A1  106.74  3.000
 CP3  H2A3  C2A  C2    111.44  3.000
 CP3  H2A2  C2A  C2    112.44  3.000
 CP3  H2A1  C2A  C2    111.67  3.000
 CP3  H312  C31  H311  105.90  3.000
 CP3  H312  C31  C32   109.76  3.000
 CP3  H311  C31  C32   107.28  3.000
 CP3  H312  C31  C3    110.44  3.000
 CP3  H311  C31  C3    110.33  3.000
 CP3  C32   C31  C3    112.86  3.000
 CP3  H322  C32  H321  107.36  3.000
 CP3  H322  C32  C33   108.81  3.000
 CP3  H321  C32  C33   107.98  3.000
 CP3  H322  C32  C31   109.63  3.000
 CP3  H321  C32  C31   110.39  3.000
 CP3  C33   C32  C31   112.51  3.000
 CP3  O23   C33  O13   122.72  3.000
 CP3  O23   C33  C32   112.06  3.000
 CP3  O13   C33  C32   125.21  3.000
 CP3  HO3   O23  C33   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
 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  CONST_49  HOR   O2R  C63  O1R     0.00   0.0  0
 CP3  CONST_50  HOM   O2M  C53  C52   180.00   0.0  0
 CP3  CONST_51  HO8   O28  C43  C42   180.00   0.0  0
 CP3  CONST_52  HO3   O23  C33  C32   180.00   0.0  0
 CP3  Var_01    C1    C20  C19  C18   147.80  30.0  1
 CP3  Var_02    N21   C1   C20  C19    90.64  30.0  1
 CP3  Var_03    C14   C15  C16  N24   -44.97  30.0  1
 CP3  Var_04    N23   C14  C15  C16    94.13  30.0  1
 CP3  Var_05    C6    C10  C11  N23   -79.04  30.0  1
 CP3  Var_06    N22   C6   C10  C11    79.93  30.0  1
 CP3  Var_07    C4    C5   C9   N22   -66.74  30.0  1
 CP3  Var_08    N21   C4   C5   C9    -36.69  30.0  1
 CP3  Var_09    C19   C18  C61  C62    69.64  30.0  2
 CP3  Var_10    C52   C51  C13  C14    93.58  30.0  2
 CP3  Var_11    C42   C41  C8   C7     98.72  30.0  2
 CP3  Var_12    C32   C31  C3   C4    105.40  30.0  2
 CP3  Var_13    H861  C86  C17  C18    51.01  30.0  2
 CP3  Var_14    H2A1  C2A  C2   C1    134.80  30.0  2
 CP3  Var_15    H811  C81  C12  C13    75.76  30.0  2
 CP3  Var_16    H7A1  C7A  C7   C6     95.71  30.0  2
 CP3  Var_17    C18   C61  C62  C63    56.77  30.0  3
 CP3  Var_18    C53   C52  C51  C13   177.01  30.0  3
 CP3  Var_19    C43   C42  C41  C8    -57.37  30.0  3
 CP3  Var_20    C33   C32  C31  C3    -55.34  30.0  3
 CP3  Var_21    C61   C62  C63  O2R  -111.16  30.0  3
 CP3  Var_22    O2M   C53  C52  C51   -26.14  30.0  3
 CP3  Var_23    O28   C43  C42  C41   103.76  30.0  3
 CP3  Var_24    O13   C33  C32  C31   121.51  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-5  HOR  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-6  HOM  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-7  HO8  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
 CP3  plan-8  HO3  0.020

