# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 01:39:03 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(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  92  48  .  2021-08-03  2022-11-17
;
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  OH1   0  -0.598   7.6599  75.7468  57.2081
 1CP  C43   C  C     0   0.550   8.3880  76.0081  58.2905
 1CP  O28   O  O     0  -0.446   8.8131  77.1083  58.5427
 1CP  C42   C  CH2   0  -0.576   8.6006  74.7827  59.1349
 1CP  C41   C  CH2   0  -0.539   9.4545  75.0352  60.3740
 1CP  C8    C  CR5   0   0.036   9.6565  73.7934  61.1797
 1CP  C7    C  CR5   0  -0.083  10.5609  72.7285  60.8883
 1CP  C7A   C  CH3   0  -0.762  11.4663  72.6375  59.7020
 1CP  C9    C  CR5   0   0.263   8.9996  73.4661  62.3417
 1CP  C10   C  CH2   0  -0.633   7.9871  74.2279  63.1358
 1CP  N22   N  NR15  0  -0.673   9.4866  72.2644  62.7639
 1CP  C6    C  CR5   0   0.288  10.4272  71.7969  61.8939
 1CP  C5    C  CH2   0  -0.618  11.1996  70.5471  62.1578
 1CP  C4    C  CR5   0   0.301  12.3383  70.7744  63.1079
 1CP  N21   N  NR15  0  -0.692  13.0092  71.9595  63.1189
 1CP  C3    C  CR5   0  -0.025  12.9245  69.9625  64.0513
 1CP  C31   C  CH2   0  -0.542  12.5455  68.5564  64.3875
 1CP  C32   C  CH2   0  -0.545  13.5261  67.5158  63.8268
 1CP  C33   C  C     0   0.539  13.6669  67.6007  62.3337
 1CP  O23   O  O     0  -0.447  14.6995  67.7943  61.7406
 1CP  O13   O  OH1   0  -0.592  12.5030  67.4250  61.7120
 1CP  C2    C  CR5   0  -0.074  13.9892  70.7078  64.6512
 1CP  C2A   C  CH3   0  -0.757  14.8996  70.2169  65.7292
 1CP  C1    C  CR5   0   0.317  14.0053  71.9440  64.0514
 1CP  C20   C  CH2   0  -0.622  14.8718  73.1439  64.2670
 1CP  C19   C  CR5   0   0.279  14.0860  74.4105  64.3732
 1CP  N24   N  NR15  0  -0.680  13.1761  74.6004  65.3710
 1CP  C18   C  CR5   0  -0.026  14.0507  75.5266  63.5667
 1CP  C61   C  CH2   0  -0.540  14.8159  75.7442  62.3007
 1CP  C62   C  CH2   0  -0.578  13.9301  75.5293  61.0773
 1CP  C63   C  C     0   0.556  14.6351  75.7426  59.7668
 1CP  O1R   O  OH1   0  -0.593  13.8135  75.5879  58.7324
 1CP  O2R   O  O     0  -0.445  15.8026  76.0176  59.6424
 1CP  C17   C  CR5   0  -0.015  13.0826  76.4184  64.1180
 1CP  C86   C  CH3   0  -0.755  12.6572  77.7385  63.5648
 1CP  C16   C  CR5   0   0.283  12.5634  75.8112  65.2347
 1CP  C15   C  CH2   0  -0.640  11.4252  76.2355  66.1069
 1CP  C14   C  CR5   0   0.318  10.1298  76.1912  65.3607
 1CP  N23   N  NR15  0  -0.694   9.7689  75.0822  64.6566
 1CP  C11   C  CR5   0   0.330   8.5973  75.2936  63.9923
 1CP  C12   C  CR5   0  -0.068   8.1741  76.5662  64.2924
 1CP  C81   C  CH3   0  -0.756   6.9343  77.2381  63.7998
 1CP  C13   C  CR5   0  -0.004   9.1548  77.1396  65.1627
 1CP  C91   C  CH2   0  -0.551   9.1157  78.5173  65.7385
 1CP  C92   C  CH2   0  -0.543   8.1520  78.6147  66.9315
 1CP  C53   C  C     0   0.526   8.0015  80.0068  67.4788
 1CP  O2M   O  O     0  -0.447   6.9538  80.5934  67.6025
 1CP  O1M   O  OH1   0  -0.593   9.1693  80.5397  67.8277
 1CP  H18   H  HOH1  0   0.477   7.5406  76.5560  56.6889
 1CP  H421  H  HCH2  0   0.282   7.6207  74.3903  59.4236
 1CP  H422  H  HCH2  0   0.282   9.0493  74.0078  58.5062
 1CP  H411  H  HCH2  0   0.236  10.4230  75.4435  60.0702
 1CP  H412  H  HCH2  0   0.244   8.9863  75.8038  60.9931
 1CP  H7A1  H  HCH3  0   0.235  11.8788  73.6117  59.4349
 1CP  H7A2  H  HCH3  0   0.235  12.3080  71.9676  59.8808
 1CP  H7A3  H  HCH3  0   0.240  10.9465  72.2662  58.8152
 1CP  H101  H  HCH2  0   0.262   7.2590  74.6903  62.4658
 1CP  H102  H  HCH2  0   0.266   7.4126  73.5250  63.7498
 1CP  H22   H  HNR5  0   0.398   9.1742  71.7756  63.5878
 1CP  H51   H  HCH2  0   0.267  10.5495  69.7658  62.5586
 1CP  H52   H  HCH2  0   0.262  11.5725  70.1607  61.2052
 1CP  H21   H  HNR5  0   0.394  12.7231  72.7741  62.5968
 1CP  H311  H  HCH2  0   0.250  12.5150  68.4228  65.4724
 1CP  H312  H  HCH2  0   0.248  11.5374  68.3388  64.0301
 1CP  H321  H  HCH2  0   0.260  14.5141  67.6467  64.2666
 1CP  H322  H  HCH2  0   0.275  13.1831  66.5108  64.0894
 1CP  H13   H  HOH1  0   0.478  12.6276  67.4926  60.7538
 1CP  H2A1  H  HCH3  0   0.233  15.6882  69.5662  65.3431
 1CP  H2A2  H  HCH3  0   0.239  15.3937  71.0379  66.2498
 1CP  H2A3  H  HCH3  0   0.233  14.3548  69.6401  66.4791
 1CP  H201  H  HCH2  0   0.265  15.4763  72.9856  65.1644
 1CP  H202  H  HCH2  0   0.264  15.5873  73.2514  63.4466
 1CP  H24   H  HNR5  0   0.394  13.0026  73.9476  66.1183
 1CP  H611  H  HCH2  0   0.245  15.2281  76.7567  62.2774
 1CP  H612  H  HCH2  0   0.246  15.6720  75.0675  62.2539
 1CP  H621  H  HCH2  0   0.270  13.5242  74.5127  61.0809
 1CP  H622  H  HCH2  0   0.285  13.0557  76.1863  61.1072
 1CP  H1R   H  HOH1  0   0.478  14.2974  75.7156  57.9028
 1CP  H861  H  HCH3  0   0.233  11.8863  77.6313  62.7977
 1CP  H862  H  HCH3  0   0.236  12.2402  78.3823  64.3406
 1CP  H863  H  HCH3  0   0.231  13.4922  78.2751  63.1103
 1CP  H151  H  HCH2  0   0.267  11.3877  75.5966  66.9957
 1CP  H152  H  HCH2  0   0.264  11.5852  77.2507  66.4768
 1CP  H23   H  HNR5  0   0.386  10.3610  74.2779  64.5244
 1CP  H811  H  HCH3  0   0.231   6.1520  77.2865  64.5617
 1CP  H812  H  HCH3  0   0.231   7.1304  78.2654  63.4853
 1CP  H813  H  HCH3  0   0.237   6.5097  76.7164  62.9415
 1CP  H911  H  HCH2  0   0.247  10.1170  78.8233  66.0488
 1CP  H912  H  HCH2  0   0.244   8.8065  79.2311  64.9690
 1CP  H921  H  HCH2  0   0.265   7.1627  78.2566  66.6476
 1CP  H922  H  HCH2  0   0.273   8.5123  77.9656  67.7353
 1CP  H1M   H  HOH1  0   0.480   9.0344  81.4338  68.1762

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   single    1.330  0.020  1.330
 1CP  O18  H18   single    0.850  0.020  0.980
 1CP  C43  O28   double    1.206  0.020  1.206
 1CP  C43  C42   single    1.503  0.020  1.503
 1CP  C42  C41   single    1.526  0.020  1.526
 1CP  C42  H421  single    0.970  0.020  1.090
 1CP  C42  H422  single    0.970  0.020  1.090
 1CP  C41  C8    single    1.494  0.020  1.494
 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  1.374  0.020  1.374
 1CP  C7   C7A   single    1.495  0.020  1.495
 1CP  C7   C6    aromatic  1.377  0.020  1.377
 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    1.495  0.020  1.495
 1CP  C9   N22   aromatic  1.364  0.020  1.364
 1CP  C10  C11   single    1.497  0.020  1.497
 1CP  C10  H101  single    0.970  0.020  1.090
 1CP  C10  H102  single    0.970  0.020  1.090
 1CP  N22  C6    aromatic  1.364  0.020  1.364
 1CP  N22  H22   single    0.860  0.020  1.020
 1CP  C6   C5    single    1.493  0.020  1.493
 1CP  C5   C4    single    1.500  0.020  1.500
 1CP  C5   H51   single    0.970  0.020  1.090
 1CP  C5   H52   single    0.970  0.020  1.090
 1CP  C4   N21   aromatic  1.362  0.020  1.362
 1CP  C4   C3    aromatic  1.376  0.020  1.376
 1CP  N21  C1    aromatic  1.365  0.020  1.365
 1CP  N21  H21   single    0.860  0.020  1.020
 1CP  C3   C31   single    1.495  0.020  1.495
 1CP  C3   C2    aromatic  1.431  0.020  1.431
 1CP  C31  C32   single    1.536  0.020  1.536
 1CP  C31  H311  single    0.970  0.020  1.090
 1CP  C31  H312  single    0.970  0.020  1.090
 1CP  C32  C33   single    1.502  0.020  1.502
 1CP  C32  H321  single    0.970  0.020  1.090
 1CP  C32  H322  single    0.970  0.020  1.090
 1CP  C33  O23   double    1.206  0.020  1.206
 1CP  C33  O13   single    1.331  0.020  1.331
 1CP  O13  H13   single    0.850  0.020  0.980
 1CP  C2   C2A   single    1.494  0.020  1.494
 1CP  C2   C1    aromatic  1.374  0.020  1.374
 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    1.496  0.020  1.496
 1CP  C20  C19   single    1.494  0.020  1.494
 1CP  C20  H201  single    0.970  0.020  1.090
 1CP  C20  H202  single    0.970  0.020  1.090
 1CP  C19  N24   aromatic  1.364  0.020  1.364
 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    1.495  0.020  1.495
 1CP  C18  C17   aromatic  1.427  0.020  1.427
 1CP  C61  C62   single    1.526  0.020  1.526
 1CP  C61  H611  single    0.970  0.020  1.090
 1CP  C61  H612  single    0.970  0.020  1.090
 1CP  C62  C63   single    1.503  0.020  1.503
 1CP  C62  H621  single    0.970  0.020  1.090
 1CP  C62  H622  single    0.970  0.020  1.090
 1CP  C63  O1R   single    1.330  0.020  1.330
 1CP  C63  O2R   double    1.206  0.020  1.206
 1CP  O1R  H1R   single    0.850  0.020  0.980
 1CP  C17  C86   single    1.493  0.020  1.493
 1CP  C17  C16   aromatic  1.373  0.020  1.373
 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    1.495  0.020  1.495
 1CP  C15  C14   single    1.496  0.020  1.496
 1CP  C15  H151  single    0.970  0.020  1.090
 1CP  C15  H152  single    0.970  0.020  1.090
 1CP  C14  N23   aromatic  1.362  0.020  1.362
 1CP  C14  C13   aromatic  1.374  0.020  1.374
 1CP  N23  C11   aromatic  1.363  0.020  1.363
 1CP  N23  H23   single    0.860  0.020  1.020
 1CP  C11  C12   aromatic  1.374  0.020  1.374
 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    1.494  0.020  1.494
 1CP  C91  C92   single    1.537  0.020  1.537
 1CP  C91  H911  single    0.970  0.020  1.090
 1CP  C91  H912  single    0.970  0.020  1.090
 1CP  C92  C53   single    1.503  0.020  1.503
 1CP  C92  H921  single    0.970  0.020  1.090
 1CP  C92  H922  single    0.970  0.020  1.090
 1CP  C53  O2M   double    1.207  0.020  1.207
 1CP  C53  O1M   single    1.330  0.020  1.330
 1CP  O1M  H1M   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
 1CP  H18   O18  C43   109.83  3.000
 1CP  C42   C43  O28   125.19  3.000
 1CP  C42   C43  O18   111.98  3.000
 1CP  O28   C43  O18   122.83  3.000
 1CP  H422  C42  H421  105.36  3.000
 1CP  H422  C42  C41   110.75  3.000
 1CP  H421  C42  C41   110.26  3.000
 1CP  H422  C42  C43   108.21  3.000
 1CP  H421  C42  C43   108.29  3.000
 1CP  C41   C42  C43   113.60  3.000
 1CP  H412  C41  H411  105.92  3.000
 1CP  H412  C41  C8    109.70  3.000
 1CP  H411  C41  C8    109.89  3.000
 1CP  H412  C41  C42   109.68  3.000
 1CP  H411  C41  C42   109.38  3.000
 1CP  C8    C41  C42   112.09  3.000
 1CP  C9    C8   C7    107.33  3.000
 1CP  C9    C8   C41   126.10  3.000
 1CP  C7    C8   C41   126.57  3.000
 1CP  C6    C7   C7A   126.65  3.000
 1CP  C6    C7   C8    107.10  3.000
 1CP  C7A   C7   C8    126.24  3.000
 1CP  H7A3  C7A  H7A2  106.94  3.000
 1CP  H7A3  C7A  H7A1  106.53  3.000
 1CP  H7A2  C7A  H7A1  107.27  3.000
 1CP  H7A3  C7A  C7    112.11  3.000
 1CP  H7A2  C7A  C7    112.01  3.000
 1CP  H7A1  C7A  C7    111.64  3.000
 1CP  N22   C9   C10   121.76  3.000
 1CP  N22   C9   C8    107.51  3.000
 1CP  C10   C9   C8    130.64  3.000
 1CP  H102  C10  H101  105.41  3.000
 1CP  H102  C10  C11   110.47  3.000
 1CP  H101  C10  C11   108.75  3.000
 1CP  H102  C10  C9    109.01  3.000
 1CP  H101  C10  C9    109.96  3.000
 1CP  C11   C10  C9    112.98  3.000
 1CP  H22   N22  C6    124.69  3.000
 1CP  H22   N22  C9    124.75  3.000
 1CP  C6    N22  C9    110.54  3.000
 1CP  C5    C6   N22   122.07  3.000
 1CP  C5    C6   C7    130.18  3.000
 1CP  N22   C6   C7    107.51  3.000
 1CP  H52   C5   H51   105.65  3.000
 1CP  H52   C5   C4    110.26  3.000
 1CP  H51   C5   C4    109.12  3.000
 1CP  H52   C5   C6    108.56  3.000
 1CP  H51   C5   C6    110.84  3.000
 1CP  C4    C5   C6    112.20  3.000
 1CP  C3    C4   N21   107.35  3.000
 1CP  C3    C4   C5    131.92  3.000
 1CP  N21   C4   C5    120.72  3.000
 1CP  H21   N21  C1    124.74  3.000
 1CP  H21   N21  C4    123.97  3.000
 1CP  C1    N21  C4    110.81  3.000
 1CP  C2    C3   C31   125.74  3.000
 1CP  C2    C3   C4    107.28  3.000
 1CP  C31   C3   C4    126.97  3.000
 1CP  H312  C31  H311  105.94  3.000
 1CP  H312  C31  C32   109.58  3.000
 1CP  H311  C31  C32   107.29  3.000
 1CP  H312  C31  C3    110.37  3.000
 1CP  H311  C31  C3    110.20  3.000
 1CP  C32   C31  C3    113.17  3.000
 1CP  H322  C32  H321  107.33  3.000
 1CP  H322  C32  C33   108.66  3.000
 1CP  H321  C32  C33   108.03  3.000
 1CP  H322  C32  C31   109.55  3.000
 1CP  H321  C32  C31   110.51  3.000
 1CP  C33   C32  C31   112.61  3.000
 1CP  O13   C33  O23   122.68  3.000
 1CP  O13   C33  C32   112.02  3.000
 1CP  O23   C33  C32   125.30  3.000
 1CP  H13   O13  C33   109.90  3.000
 1CP  C1    C2   C2A   127.12  3.000
 1CP  C1    C2   C3    107.11  3.000
 1CP  C2A   C2   C3    125.78  3.000
 1CP  H2A3  C2A  H2A2  107.21  3.000
 1CP  H2A3  C2A  H2A1  106.75  3.000
 1CP  H2A2  C2A  H2A1  106.86  3.000
 1CP  H2A3  C2A  C2    111.41  3.000
 1CP  H2A2  C2A  C2    111.91  3.000
 1CP  H2A1  C2A  C2    112.36  3.000
 1CP  C20   C1   C2    131.73  3.000
 1CP  C20   C1   N21   120.81  3.000
 1CP  C2    C1   N21   107.46  3.000
 1CP  H202  C20  H201  105.55  3.000
 1CP  H202  C20  C19   108.30  3.000
 1CP  H201  C20  C19   110.80  3.000
 1CP  H202  C20  C1    110.46  3.000
 1CP  H201  C20  C1    108.80  3.000
 1CP  C19   C20  C1    112.68  3.000
 1CP  C18   C19  N24   107.37  3.000
 1CP  C18   C19  C20   131.20  3.000
 1CP  N24   C19  C20   121.39  3.000
 1CP  H24   N24  C16   124.90  3.000
 1CP  H24   N24  C19   124.58  3.000
 1CP  C16   N24  C19   110.50  3.000
 1CP  C17   C18  C61   125.68  3.000
 1CP  C17   C18  C19   107.31  3.000
 1CP  C61   C18  C19   126.91  3.000
 1CP  H612  C61  H611  106.10  3.000
 1CP  H612  C61  C62   109.48  3.000
 1CP  H611  C61  C62   109.41  3.000
 1CP  H612  C61  C18   110.32  3.000
 1CP  H611  C61  C18   110.22  3.000
 1CP  C62   C61  C18   111.18  3.000
 1CP  H622  C62  H621  105.15  3.000
 1CP  H622  C62  C63   108.26  3.000
 1CP  H621  C62  C63   107.97  3.000
 1CP  H622  C62  C61   110.95  3.000
 1CP  H621  C62  C61   110.09  3.000
 1CP  C63   C62  C61   114.00  3.000
 1CP  O2R   C63  O1R   122.98  3.000
 1CP  O2R   C63  C62   125.19  3.000
 1CP  O1R   C63  C62   111.83  3.000
 1CP  H1R   O1R  C63   110.01  3.000
 1CP  C16   C17  C86   125.77  3.000
 1CP  C16   C17  C18   107.12  3.000
 1CP  C86   C17  C18   127.06  3.000
 1CP  H863  C86  H862  107.36  3.000
 1CP  H863  C86  H861  107.19  3.000
 1CP  H862  C86  H861  106.70  3.000
 1CP  H863  C86  C17   111.77  3.000
 1CP  H862  C86  C17   111.54  3.000
 1CP  H861  C86  C17   111.98  3.000
 1CP  C15   C16  C17   129.54  3.000
 1CP  C15   C16  N24   122.38  3.000
 1CP  C17   C16  N24   107.70  3.000
 1CP  H152  C15  H151  105.80  3.000
 1CP  H152  C15  C14   108.87  3.000
 1CP  H151  C15  C14   110.97  3.000
 1CP  H152  C15  C16   110.48  3.000
 1CP  H151  C15  C16   109.50  3.000
 1CP  C14   C15  C16   111.09  3.000
 1CP  C13   C14  N23   107.42  3.000
 1CP  C13   C14  C15   131.74  3.000
 1CP  N23   C14  C15   120.76  3.000
 1CP  H23   N23  C11   124.39  3.000
 1CP  H23   N23  C14   124.20  3.000
 1CP  C11   N23  C14   110.69  3.000
 1CP  C12   C11  N23   107.57  3.000
 1CP  C12   C11  C10   131.18  3.000
 1CP  N23   C11  C10   121.24  3.000
 1CP  C13   C12  C81   126.09  3.000
 1CP  C13   C12  C11   107.03  3.000
 1CP  C81   C12  C11   126.88  3.000
 1CP  H813  C81  H812  107.05  3.000
 1CP  H813  C81  H811  106.93  3.000
 1CP  H812  C81  H811  106.71  3.000
 1CP  H813  C81  C12   111.56  3.000
 1CP  H812  C81  C12   111.66  3.000
 1CP  H811  C81  C12   112.59  3.000
 1CP  C91   C13  C12   125.88  3.000
 1CP  C91   C13  C14   126.83  3.000
 1CP  C12   C13  C14   107.29  3.000
 1CP  H912  C91  H911  106.03  3.000
 1CP  H912  C91  C92   109.11  3.000
 1CP  H911  C91  C92   109.68  3.000
 1CP  H912  C91  C13   109.76  3.000
 1CP  H911  C91  C13   110.12  3.000
 1CP  C92   C91  C13   111.97  3.000
 1CP  H922  C92  H921  107.18  3.000
 1CP  H922  C92  C53   108.35  3.000
 1CP  H921  C92  C53   107.95  3.000
 1CP  H922  C92  C91   109.04  3.000
 1CP  H921  C92  C91   110.26  3.000
 1CP  C53   C92  C91   113.83  3.000
 1CP  O1M   C53  O2M   122.71  3.000
 1CP  O1M   C53  C92   112.25  3.000
 1CP  O2M   C53  C92   125.04  3.000
 1CP  H1M   O1M  C53   109.98  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  CONST_49  H18   O18  C43  O28     0.00   0.0  0
 1CP  CONST_50  H13   O13  C33  C32   180.00   0.0  0
 1CP  CONST_51  H1R   O1R  C63  C62   180.00   0.0  0
 1CP  CONST_52  H1M   O1M  C53  C92   180.00   0.0  0
 1CP  Var_01    C11   C10  C9   C8    -78.86  30.0  1
 1CP  Var_02    C4    C5   C6   C7     93.44  30.0  1
 1CP  Var_03    N23   C11  C10  C9    -39.81  30.0  1
 1CP  Var_04    N21   C4   C5   C6    -33.30  30.0  1
 1CP  Var_05    C19   C20  C1   N21    46.80  30.0  1
 1CP  Var_06    N24   C19  C20  C1     61.96  30.0  1
 1CP  Var_07    C14   C15  C16  N24  -106.21  30.0  1
 1CP  Var_08    N23   C14  C15  C16    50.04  30.0  1
 1CP  Var_09    C7    C8   C41  C42    77.69  30.0  2
 1CP  Var_10    C32   C31  C3   C4    104.58  30.0  2
 1CP  Var_11    C62   C61  C18  C19   101.86  30.0  2
 1CP  Var_12    C92   C91  C13  C14  -101.85  30.0  2
 1CP  Var_13    H7A1  C7A  C7   C8     37.51  30.0  2
 1CP  Var_14    H2A1  C2A  C2   C3     78.95  30.0  2
 1CP  Var_15    H861  C86  C17  C18    83.83  30.0  2
 1CP  Var_16    H811  C81  C12  C11   104.35  30.0  2
 1CP  Var_17    C8    C41  C42  C43  -179.37  30.0  3
 1CP  Var_18    C33   C32  C31  C3    -57.84  30.0  3
 1CP  Var_19    C63   C62  C61  C18   179.56  30.0  3
 1CP  Var_20    C53   C92  C91  C13  -175.66  30.0  3
 1CP  Var_21    C41   C42  C43  O18   178.90  30.0  3
 1CP  Var_22    O23   C33  C32  C31   121.63  30.0  3
 1CP  Var_23    O1R   C63  C62  C61  -177.91  30.0  3
 1CP  Var_24    O2M   C53  C92  C91   124.36  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-5  H18  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-6  H13  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-7  H1R  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
 1CP  plan-8  H1M  0.020

