# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 28 11:31:10 2020
#   Inital geometry file: a 164 line input string
#   Ligand name: (1R,2R,3S,5R,17alpha)-3-(dimethylamino)-17-(isoquinolin-7-yl)-5,8-epoxy-9,19-cyclo-9,10-secoandrosta-9(11),10-diene-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)[C@H]1C[C@@]23CC[C@]4(O2)[C@@H]5CC[C@H](c6ccc7ccncc7c6)[C@@]5(C)CC=C4C=C3[C@@H](O)[C@@H]1O
#
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
 C1I  C1I  (1R,2R,3S,5R,17alpha)-3-(dimethylamino)-17-(isoquinolin-7-yl)-5,8-epoxy-9,19-cyclo-9,10-secoandrosta-9(11),10-diene-1,2-diol  ligand  71  35  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_C1I
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
 C1I  C1    C  CH3   0  -0.537   7.0269  -0.8799   1.9655
 C1I  N2    N  NT    0  -0.405   6.8511  -1.1016   0.5476
 C1I  C3    C  CH3   0  -0.524   6.9831  -2.4996   0.2063
 C1I  C4    C  CH1   0  -0.117   5.6751  -0.4845  -0.0424
 C1I  C6    C  CH2   0  -0.517   4.3424  -0.9550   0.5491
 C1I  C7    C  CT    0   0.189   3.1336  -0.3903  -0.1787
 C1I  C8    C  CH2   0  -0.434   2.7664  -1.0633  -1.5079
 C1I  C9    C  CH2   0  -0.495   1.2683  -0.7403  -1.6162
 C1I  C10   C  CT    0   0.170   0.8789  -0.2567  -0.1884
 C1I  O11   O  O2    0  -0.509   1.9896  -0.6547   0.6112
 C1I  C12   C  C     0   0.221   0.8495   1.2566  -0.1295
 C1I  C13   C  C1    0  -0.335   2.1606   1.8653  -0.3201
 C1I  C14   C  C     0   0.076   3.2571   1.1046  -0.4049
 C1I  C15   C  CH1   0  -0.024   4.6047   1.6205  -0.8269
 C1I  O17   O  OH1   0  -0.668   4.7054   3.0234  -0.7735
 C1I  C18   C  CH1   0   0.067   5.7365   1.0403   0.0233
 C1I  O20   O  OH1   0  -0.672   6.9850   1.4722  -0.4504
 C1I  C21   C  C1    0  -0.331  -0.2676   1.9623   0.0770
 C1I  C22   C  CH2   0  -0.446  -1.6215   1.3627   0.3166
 C1I  C23   C  CT    0  -0.064  -1.6651  -0.1162  -0.0598
 C1I  C24   C  CH3   0  -0.676  -1.8666  -0.2472  -1.5694
 C1I  C25   C  CH1   0  -0.328  -2.7135  -0.9381   0.7314
 C1I  C26   C  CH2   0  -0.436  -2.2154  -2.3937   0.6216
 C1I  C27   C  CH2   0  -0.443  -0.6930  -2.3012   0.3665
 C1I  C28   C  CH1   0  -0.284  -0.3870  -0.8061   0.4408
 C1I  C29   C  CR6   0   0.197  -4.1509  -0.6793   0.3753
 C1I  C30   C  CR16  0  -0.397  -4.8760   0.2286   1.1072
 C1I  C31   C  CR66  0   0.034  -6.2161   0.5301   0.7862
 C1I  C32   C  CR16  0  -0.095  -6.9821   1.4636   1.5244
 C1I  N33   N  N     0  -0.408  -8.2237   1.7636   1.2559
 C1I  C34   C  CR16  0  -0.087  -8.8152   1.1430   0.2089
 C1I  C35   C  CR16  0  -0.374  -8.1842   0.2224  -0.5796
 C1I  C36   C  CR66  0   0.182  -6.8403  -0.1129  -0.3057
 C1I  C37   C  CR16  0  -0.290  -6.0909  -1.0490  -1.0521
 C1I  C38   C  CR16  0  -0.309  -4.7920  -1.3174  -0.7182
 C1I  H11C  H  HCH3  0   0.235   7.9967  -1.2769   2.2697
 C1I  H12C  H  HCH3  0   0.239   7.0295   0.1849   2.1987
 C1I  H13C  H  HCH3  0   0.197   6.2668  -1.3612   2.5978
 C1I  H31C  H  HCH3  0   0.194   6.2550  -3.1595   0.7011
 C1I  H32C  H  HCH3  0   0.231   6.8728  -2.6328  -0.8712
 C1I  H33C  H  HCH3  0   0.233   7.9783  -2.8535   0.4828
 C1I  H4    H  HCH1  0   0.238   5.7010  -0.7634  -1.1052
 C1I  H61C  H  HCH2  0   0.253   4.2833  -2.0464   0.5304
 C1I  H62C  H  HCH2  0   0.243   4.2829  -0.6493   1.5988
 C1I  H18   H  HCH1  0   0.205   5.5762   1.3682   1.0643
 C1I  H81C  H  HCH2  0   0.242   3.3418  -0.6935  -2.3577
 C1I  H82C  H  HCH2  0   0.244   2.9385  -2.1403  -1.4356
 C1I  H91C  H  HCH2  0   0.252   1.0750   0.0307  -2.3617
 C1I  H92C  H  HCH2  0   0.254   0.7017  -1.6202  -1.9175
 C1I  H28   H  HCH1  0   0.239  -0.3121  -0.5472   1.5065
 C1I  H13   H  H     0   0.235   2.2135   2.9429  -0.4329
 C1I  H21   H  H     0   0.236  -0.1989   3.0462   0.1081
 C1I  H15   H  HCH1  0   0.227   4.7831   1.2694  -1.8574
 C1I  H17   H  HOH1  0   0.464   4.3304   3.3950  -1.5775
 C1I  H20   H  HOH1  0   0.445   6.9379   2.4292  -0.5549
 C1I  H221  H  HCH2  0   0.244  -1.8745   1.4913   1.3775
 C1I  H222  H  HCH2  0   0.242  -2.3827   1.9279  -0.2309
 C1I  H241  H  HCH3  0   0.242  -1.1253   0.3314  -2.1205
 C1I  H242  H  HCH3  0   0.232  -1.8058  -1.2791  -1.9182
 C1I  H243  H  HCH3  0   0.243  -2.8451   0.1413  -1.8541
 C1I  H25   H  HCH1  0   0.251  -2.5940  -0.6319   1.7767
 C1I  H261  H  HCH2  0   0.246  -2.4488  -2.9433   1.5338
 C1I  H262  H  HCH2  0   0.234  -2.7029  -2.9329  -0.1914
 C1I  H271  H  HCH2  0   0.242  -0.1142  -2.8675   1.0957
 C1I  H272  H  HCH2  0   0.229  -0.4534  -2.7142  -0.6145
 C1I  H30   H  HCR6  0   0.248  -4.4190   0.7272   1.9552
 C1I  H38   H  HCR6  0   0.256  -4.2440  -2.0389  -1.3103
 C1I  H32   H  HCR6  0   0.264  -6.5219   1.9684   2.3698
 C1I  H34   H  HCR6  0   0.263  -9.8458   1.4160   0.0166
 C1I  H35   H  HCR6  0   0.267  -8.7090  -0.2439  -1.4037
 C1I  H37   H  HCR6  0   0.259  -6.5538  -1.5528  -1.8916

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
 C1I  C1   N2    single    1.446  0.020  1.446
 C1I  N2   C3    single    1.445  0.020  1.445
 C1I  N2   C4    single    1.453  0.020  1.453
 C1I  C4   C6    single    1.532  0.020  1.532
 C1I  C4   C18   single    1.527  0.020  1.527
 C1I  C6   C7    single    1.520  0.020  1.520
 C1I  C7   C8    single    1.534  0.020  1.534
 C1I  C7   O11   single    1.415  0.020  1.415
 C1I  C7   C14   single    1.517  0.020  1.517
 C1I  C8   C9    single    1.536  0.020  1.536
 C1I  C9   C10   single    1.557  0.020  1.557
 C1I  C10  O11   single    1.425  0.020  1.425
 C1I  C10  C12   single    1.515  0.020  1.515
 C1I  C10  C28   single    1.517  0.020  1.517
 C1I  C12  C13   single    1.458  0.020  1.458
 C1I  C12  C21   double    1.337  0.020  1.337
 C1I  C13  C14   double    1.337  0.020  1.337
 C1I  C14  C15   single    1.503  0.020  1.503
 C1I  C15  O17   single    1.407  0.020  1.407
 C1I  C15  C18   single    1.530  0.020  1.530
 C1I  C18  O20   single    1.404  0.020  1.404
 C1I  C21  C22   single    1.500  0.020  1.500
 C1I  C22  C23   single    1.527  0.020  1.527
 C1I  C23  C24   single    1.529  0.020  1.529
 C1I  C23  C25   single    1.549  0.020  1.549
 C1I  C23  C28   single    1.536  0.020  1.536
 C1I  C25  C26   single    1.542  0.020  1.542
 C1I  C25  C29   single    1.503  0.020  1.503
 C1I  C26  C27   single    1.546  0.020  1.546
 C1I  C27  C28   single    1.528  0.020  1.528
 C1I  C29  C30   aromatic  1.373  0.020  1.373
 C1I  C29  C38   aromatic  1.419  0.020  1.419
 C1I  C30  C31   aromatic  1.411  0.020  1.411
 C1I  C31  C32   aromatic  1.415  0.020  1.415
 C1I  C31  C36   aromatic  1.413  0.020  1.413
 C1I  C32  N33   aromatic  1.305  0.020  1.305
 C1I  N33  C34   aromatic  1.353  0.020  1.353
 C1I  C34  C35   aromatic  1.367  0.020  1.367
 C1I  C35  C36   aromatic  1.412  0.020  1.412
 C1I  C36  C37   aromatic  1.412  0.020  1.412
 C1I  C37  C38   aromatic  1.368  0.020  1.368
 C1I  C1   H11C  single    0.970  0.020  1.090
 C1I  C1   H12C  single    0.970  0.020  1.090
 C1I  C1   H13C  single    0.970  0.020  1.090
 C1I  C3   H31C  single    0.970  0.020  1.090
 C1I  C3   H32C  single    0.970  0.020  1.090
 C1I  C3   H33C  single    0.970  0.020  1.090
 C1I  C4   H4    single    0.970  0.020  1.090
 C1I  C6   H61C  single    0.970  0.020  1.090
 C1I  C6   H62C  single    0.970  0.020  1.090
 C1I  C18  H18   single    0.970  0.020  1.090
 C1I  C8   H81C  single    0.970  0.020  1.090
 C1I  C8   H82C  single    0.970  0.020  1.090
 C1I  C9   H91C  single    0.970  0.020  1.090
 C1I  C9   H92C  single    0.970  0.020  1.090
 C1I  C28  H28   single    0.970  0.020  1.090
 C1I  C13  H13   single    0.930  0.020  1.080
 C1I  C21  H21   single    0.930  0.020  1.080
 C1I  C15  H15   single    0.970  0.020  1.090
 C1I  O17  H17   single    0.850  0.020  0.980
 C1I  O20  H20   single    0.850  0.020  0.980
 C1I  C22  H221  single    0.970  0.020  1.090
 C1I  C22  H222  single    0.970  0.020  1.090
 C1I  C24  H241  single    0.970  0.020  1.090
 C1I  C24  H242  single    0.970  0.020  1.090
 C1I  C24  H243  single    0.970  0.020  1.090
 C1I  C25  H25   single    0.970  0.020  1.090
 C1I  C26  H261  single    0.970  0.020  1.090
 C1I  C26  H262  single    0.970  0.020  1.090
 C1I  C27  H271  single    0.970  0.020  1.090
 C1I  C27  H272  single    0.970  0.020  1.090
 C1I  C30  H30   single    0.930  0.020  1.080
 C1I  C38  H38   single    0.930  0.020  1.080
 C1I  C32  H32   single    0.930  0.020  1.080
 C1I  C34  H34   single    0.930  0.020  1.080
 C1I  C35  H35   single    0.930  0.020  1.080
 C1I  C37  H37   single    0.930  0.020  1.080

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
 C1I  H13C  C1   H12C  107.83  3.000
 C1I  H13C  C1   H11C  107.15  3.000
 C1I  H12C  C1   H11C  107.08  3.000
 C1I  H13C  C1   N2    114.38  3.000
 C1I  H12C  C1   N2    111.09  3.000
 C1I  H11C  C1   N2    109.01  3.000
 C1I  C4    N2   C3    112.88  3.000
 C1I  C4    N2   C1    115.56  3.000
 C1I  C3    N2   C1    111.64  3.000
 C1I  H33C  C3   H32C  107.62  3.000
 C1I  H33C  C3   H31C  107.15  3.000
 C1I  H32C  C3   H31C  107.69  3.000
 C1I  H33C  C3   N2    109.70  3.000
 C1I  H32C  C3   N2    110.00  3.000
 C1I  H31C  C3   N2    114.43  3.000
 C1I  H4    C4   C18   107.10  3.000
 C1I  H4    C4   C6    108.42  3.000
 C1I  C18   C4   C6    108.96  3.000
 C1I  H4    C4   N2    105.41  3.000
 C1I  C18   C4   N2    111.96  3.000
 C1I  C6    C4   N2    114.63  3.000
 C1I  H62C  C6   H61C  106.99  3.000
 C1I  H62C  C6   C7    108.19  3.000
 C1I  H61C  C6   C7    108.65  3.000
 C1I  H62C  C6   C4    109.38  3.000
 C1I  H61C  C6   C4    110.30  3.000
 C1I  C7    C6   C4    113.13  3.000
 C1I  C14   C7   O11   109.46  3.000
 C1I  C14   C7   C8    108.81  3.000
 C1I  O11   C7   C8    102.01  3.000
 C1I  C14   C7   C6    111.88  3.000
 C1I  O11   C7   C6    107.84  3.000
 C1I  C8    C7   C6    116.25  3.000
 C1I  H82C  C8   H81C  107.61  3.000
 C1I  H82C  C8   C9    111.42  3.000
 C1I  H81C  C8   C9    112.84  3.000
 C1I  H82C  C8   C7    109.70  3.000
 C1I  H81C  C8   C7    113.57  3.000
 C1I  C9    C8   C7    101.67  3.000
 C1I  H92C  C9   H91C  106.86  3.000
 C1I  H92C  C9   C10   112.00  3.000
 C1I  H91C  C9   C10   111.29  3.000
 C1I  H92C  C9   C8    110.91  3.000
 C1I  H91C  C9   C8    111.71  3.000
 C1I  C10   C9   C8    104.16  3.000
 C1I  C28   C10  C12   109.25  3.000
 C1I  C28   C10  O11   108.46  3.000
 C1I  C12   C10  O11   105.80  3.000
 C1I  C28   C10  C9    118.47  3.000
 C1I  C12   C10  C9    110.54  3.000
 C1I  O11   C10  C9    103.46  3.000
 C1I  C10   O11  C7    105.35  3.000
 C1I  C21   C12  C13   123.44  3.000
 C1I  C21   C12  C10   123.32  3.000
 C1I  C13   C12  C10   113.24  3.000
 C1I  H13   C13  C14   121.24  3.000
 C1I  H13   C13  C12   118.17  3.000
 C1I  C14   C13  C12   120.54  3.000
 C1I  C15   C14  C13   123.88  3.000
 C1I  C15   C14  C7    116.94  3.000
 C1I  C13   C14  C7    118.97  3.000
 C1I  H15   C15  C18   106.19  3.000
 C1I  H15   C15  O17   109.95  3.000
 C1I  C18   C15  O17   107.70  3.000
 C1I  H15   C15  C14   107.33  3.000
 C1I  C18   C15  C14   112.14  3.000
 C1I  O17   C15  C14   113.30  3.000
 C1I  H17   O17  C15   108.99  3.000
 C1I  H18   C18  O20   110.87  3.000
 C1I  H18   C18  C15   107.71  3.000
 C1I  O20   C18  C15   110.72  3.000
 C1I  H18   C18  C4    109.36  3.000
 C1I  O20   C18  C4    109.18  3.000
 C1I  C15   C18  C4    108.96  3.000
 C1I  H20   O20  C18   107.38  3.000
 C1I  H21   C21  C22   116.83  3.000
 C1I  H21   C21  C12   118.55  3.000
 C1I  C22   C21  C12   124.59  3.000
 C1I  H222  C22  H221  105.22  3.000
 C1I  H222  C22  C23   110.91  3.000
 C1I  H221  C22  C23   110.18  3.000
 C1I  H222  C22  C21   109.96  3.000
 C1I  H221  C22  C21   108.39  3.000
 C1I  C23   C22  C21   111.94  3.000
 C1I  C28   C23  C25    99.11  3.000
 C1I  C28   C23  C24   113.14  3.000
 C1I  C25   C23  C24   111.69  3.000
 C1I  C28   C23  C22   109.33  3.000
 C1I  C25   C23  C22   114.04  3.000
 C1I  C24   C23  C22   109.28  3.000
 C1I  H243  C24  H242  107.66  3.000
 C1I  H243  C24  H241  106.81  3.000
 C1I  H242  C24  H241  107.61  3.000
 C1I  H243  C24  C23   110.21  3.000
 C1I  H242  C24  C23   112.92  3.000
 C1I  H241  C24  C23   111.36  3.000
 C1I  H25   C25  C29   106.39  3.000
 C1I  H25   C25  C26   107.24  3.000
 C1I  C29   C25  C26   117.02  3.000
 C1I  H25   C25  C23   105.37  3.000
 C1I  C29   C25  C23   115.77  3.000
 C1I  C26   C25  C23   104.23  3.000
 C1I  H262  C26  H261  106.19  3.000
 C1I  H262  C26  C27   110.28  3.000
 C1I  H261  C26  C27   112.27  3.000
 C1I  H262  C26  C25   112.05  3.000
 C1I  H261  C26  C25   110.31  3.000
 C1I  C27   C26  C25   105.85  3.000
 C1I  H272  C27  H271  106.76  3.000
 C1I  H272  C27  C28   111.73  3.000
 C1I  H271  C27  C28   111.69  3.000
 C1I  H272  C27  C26   109.99  3.000
 C1I  H271  C27  C26   112.42  3.000
 C1I  C28   C27  C26   104.34  3.000
 C1I  H28   C28  C27   106.93  3.000
 C1I  H28   C28  C23   105.47  3.000
 C1I  C27   C28  C23   104.89  3.000
 C1I  H28   C28  C10   105.07  3.000
 C1I  C27   C28  C10   120.10  3.000
 C1I  C23   C28  C10   113.36  3.000
 C1I  C38   C29  C30   117.99  3.000
 C1I  C38   C29  C25   122.49  3.000
 C1I  C30   C29  C25   119.50  3.000
 C1I  H30   C30  C31   118.68  3.000
 C1I  H30   C30  C29   119.88  3.000
 C1I  C31   C30  C29   121.44  3.000
 C1I  C36   C31  C32   117.66  3.000
 C1I  C36   C31  C30   119.90  3.000
 C1I  C32   C31  C30   122.45  3.000
 C1I  H32   C32  N33   117.13  3.000
 C1I  H32   C32  C31   118.87  3.000
 C1I  N33   C32  C31   124.00  3.000
 C1I  C34   N33  C32   118.00  3.000
 C1I  H34   C34  C35   120.44  3.000
 C1I  H34   C34  N33   115.95  3.000
 C1I  C35   C34  N33   123.61  3.000
 C1I  H35   C35  C36   120.45  3.000
 C1I  H35   C35  C34   120.37  3.000
 C1I  C36   C35  C34   119.18  3.000
 C1I  C37   C36  C35   124.05  3.000
 C1I  C37   C36  C31   118.40  3.000
 C1I  C35   C36  C31   117.55  3.000
 C1I  H37   C37  C38   120.25  3.000
 C1I  H37   C37  C36   119.42  3.000
 C1I  C38   C37  C36   120.33  3.000
 C1I  H38   C38  C37   118.56  3.000
 C1I  H38   C38  C29   119.50  3.000
 C1I  C37   C38  C29   121.93  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 C1I  CONST_01  C32   C31  C30  C29   180.00   0.0  0
 C1I  CONST_02  C36   C31  C30  C29     0.00   0.0  0
 C1I  CONST_03  C36   C37  C38  C29     0.00   0.0  0
 C1I  CONST_04  C37   C38  C29  C30     0.00   0.0  0
 C1I  CONST_05  N33   C32  C31  C30   180.00   0.0  0
 C1I  CONST_06  C35   C36  C31  C30   180.00   0.0  0
 C1I  CONST_07  C37   C36  C31  C30     0.00   0.0  0
 C1I  CONST_08  C38   C29  C30  C31     0.00   0.0  0
 C1I  CONST_09  C34   N33  C32  C31     0.00   0.0  0
 C1I  CONST_10  C34   C35  C36  C31     0.00   0.0  0
 C1I  CONST_11  C38   C37  C36  C31     0.00   0.0  0
 C1I  CONST_12  C35   C36  C31  C32     0.00   0.0  0
 C1I  CONST_13  C37   C36  C31  C32   180.00   0.0  0
 C1I  CONST_14  C35   C34  N33  C32     0.00   0.0  0
 C1I  CONST_15  C36   C31  C32  N33     0.00   0.0  0
 C1I  CONST_16  C36   C35  C34  N33     0.00   0.0  0
 C1I  CONST_17  C37   C36  C35  C34   180.00   0.0  0
 C1I  CONST_18  C38   C37  C36  C35   180.00   0.0  0
 C1I  CONST_19  C31   C30  C29  C25   180.00   0.0  0
 C1I  CONST_20  C37   C38  C29  C25   180.00   0.0  0
 C1I  CONST_21  H30   C30  C29  C25     0.00   0.0  0
 C1I  CONST_22  H38   C38  C29  C25     0.00   0.0  0
 C1I  CONST_23  H37   C37  C38  C29   180.00   0.0  0
 C1I  CONST_24  H32   C32  C31  C30     0.00   0.0  0
 C1I  CONST_25  H35   C35  C36  C31   180.00   0.0  0
 C1I  CONST_26  H34   C34  N33  C32   180.00   0.0  0
 C1I  Var_01    C10   C9   C8   C7    -14.29  30.0  3
 C1I  Var_02    C12   C13  C14  C7     -5.31  30.0  1
 C1I  Var_03    C14   C13  C12  C10    -5.90  30.0  1
 C1I  Var_04    C22   C21  C12  C10     1.89  30.0  1
 C1I  Var_05    C23   C22  C21  C12   -15.03  30.0  1
 C1I  Var_06    C28   C27  C26  C25     3.80  30.0  1
 C1I  Var_07    H11C  C1   N2   C4   -172.88  30.0  3
 C1I  Var_08    H31C  C3   N2   C4    -72.01  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 C1I  chir_01  C4   N2   C6   C18  negativ
 C1I  chir_02  C7   C6   O11  C14  negativ
 C1I  chir_03  C10  C28  C12  O11  negativ
 C1I  chir_04  C15  O17  C14  C18  positiv
 C1I  chir_05  C18  O20  C15  C4   negativ
 C1I  chir_06  C23  C22  C25  C28  positiv
 C1I  chir_07  C25  C23  C26  C29  positiv
 C1I  chir_08  C28  C27  C23  C10  positiv

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
 C1I  plan-1  C25  0.020
 C1I  plan-1  C29  0.020
 C1I  plan-1  C30  0.020
 C1I  plan-1  C31  0.020
 C1I  plan-1  C32  0.020
 C1I  plan-1  N33  0.020
 C1I  plan-1  C34  0.020
 C1I  plan-1  C35  0.020
 C1I  plan-1  C36  0.020
 C1I  plan-1  C37  0.020
 C1I  plan-1  C38  0.020
 C1I  plan-1  H30  0.020
 C1I  plan-1  H38  0.020
 C1I  plan-1  H32  0.020
 C1I  plan-1  H34  0.020
 C1I  plan-1  H35  0.020
 C1I  plan-1  H37  0.020

