# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 11:09:48 2020
#   Inital geometry file: a 167 line input string
#   Ligand name: N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-oxidanyl-butan-2-yl]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]2CC3(CCC3)Oc4ncc(CC(C)(C)C)cc24
#
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
 0MP  0MP  N-[(2S,3R)-4-[[(4S)-6-(2,2-dimethylpropyl)spiro[3,4-dihydropyrano[2,3-b]pyridine-2,1'-cyclobutane]-4-yl]amino]-1-(4-fluorophenyl)-3-oxidanyl-butan-2-yl]ethanamide  ligand  73  35  .  2022-07-22  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_0MP
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
 0MP  C2   C  C     0  -0.467   3.0846  -3.9205   1.5379
 0MP  C3   C  C     0  -0.460   2.6776  -5.2701   0.9160
 0MP  C4   C  C     0  -0.464   3.3357  -4.8179  -0.4024
 0MP  C1   C  C     0   0.231   3.2570  -3.3734   0.1038
 0MP  C13  C  C     0  -0.500   2.0531  -2.6091  -0.4101
 0MP  O12  O  O     0  -0.475   4.4541  -2.6461  -0.1413
 0MP  C5   C  CR66  0   0.458   4.4532  -1.3181   0.0640
 0MP  N10  N  N     0  -0.435   5.6529  -0.7722   0.0239
 0MP  C9   C  CR16  0  -0.120   5.7593   0.5382   0.2073
 0MP  C8   C  CR6   0   0.054   4.6837   1.3832   0.4432
 0MP  C14  C  CH2   0  -0.489   4.8680   2.8594   0.6323
 0MP  C15  C  CT    0  -0.078   4.6931   3.7264  -0.6354
 0MP  C17  C  CH3   0  -0.642   4.9392   5.1807  -0.2313
 0MP  C18  C  CH3   0  -0.642   5.7124   3.3235  -1.7001
 0MP  C16  C  CH3   0  -0.646   3.2805   3.5942  -1.2039
 0MP  C7   C  CR16  0  -0.232   3.4302   0.7774   0.4798
 0MP  C6   C  CR66  0  -0.102   3.2824  -0.5854   0.2858
 0MP  C11  C  CR16  0  -0.092   1.9291  -1.2545   0.2888
 0MP  N29  N  NH1   0  -0.598   0.9385  -0.3597  -0.2704
 0MP  C28  C  CH2   0  -0.274  -0.4370  -0.7718  -0.0912
 0MP  C26  C  CH1   0   0.018  -1.3741   0.2894  -0.6551
 0MP  O30  O  OH1   0  -0.662  -1.1679   0.4506  -2.0446
 0MP  C25  C  CH1   0  -0.096  -2.8539  -0.0250  -0.3637
 0MP  N27  N  NH1   0  -0.637  -3.1095  -0.2179   1.0515
 0MP  C33  C  C     0   0.528  -3.0179   0.7274   2.0025
 0MP  C35  C  CH3   0  -0.772  -3.4339   0.2883   3.3850
 0MP  O34  O  O     0  -0.503  -2.6364   1.8701   1.7830
 0MP  C31  C  CH2   0  -0.524  -3.8008   1.0075  -1.0001
 0MP  C19  C  CR6   0   0.140  -5.2414   0.7044  -0.7029
 0MP  C20  C  CR16  0  -0.290  -5.9248  -0.2714  -1.4259
 0MP  C21  C  CR16  0  -0.396  -7.2447  -0.5920  -1.1426
 0MP  C22  C  CR6   0   0.505  -7.8810   0.0833  -0.1190
 0MP  F32  F  F     0  -0.319  -9.1613  -0.2176   0.1635
 0MP  C23  C  CR16  0  -0.397  -7.2433   1.0596   0.6198
 0MP  C24  C  CR16  0  -0.301  -5.9214   1.3607   0.3195
 0MP  H1   H  H     0   0.241   2.3713  -3.4194   2.1940
 0MP  H2   H  H     0   0.248   4.0449  -3.9882   2.0512
 0MP  H3   H  H     0   0.242   3.0774  -6.1686   1.3823
 0MP  H4   H  H     0   0.237   1.5969  -5.3792   0.8267
 0MP  H5   H  H     0   0.247   4.3714  -5.1559  -0.4655
 0MP  H6   H  H     0   0.241   2.8313  -5.0447  -1.3429
 0MP  H7   H  H     0   0.249   2.1573  -2.4557  -1.4903
 0MP  H8   H  H     0   0.258   1.1509  -3.2053  -0.2582
 0MP  H9   H  HCR6  0   0.252   6.7668   0.9425   0.1672
 0MP  H10  H  HCH2  0   0.240   4.1665   3.2162   1.3928
 0MP  H11  H  HCH2  0   0.238   5.8705   3.0463   1.0295
 0MP  H12  H  HCH3  0   0.222   5.9495   5.3145   0.1623
 0MP  H13  H  HCH3  0   0.225   4.8252   5.8485  -1.0873
 0MP  H14  H  HCH3  0   0.222   4.2368   5.5049   0.5400
 0MP  H15  H  HCH3  0   0.227   5.5498   2.3031  -2.0523
 0MP  H16  H  HCH3  0   0.225   5.6480   3.9845  -2.5675
 0MP  H17  H  HCH3  0   0.220   6.7332   3.3852  -1.3146
 0MP  H18  H  HCH3  0   0.221   2.5236   3.8288  -0.4514
 0MP  H19  H  HCH3  0   0.227   3.1392   4.2833  -2.0394
 0MP  H20  H  HCH3  0   0.227   3.0809   2.5867  -1.5736
 0MP  H21  H  HCR6  0   0.254   2.5400   1.3711   0.6487
 0MP  H22  H  HCR6  0   0.251   1.6346  -1.4321   1.3314
 0MP  H23  H  HNH1  0   0.339   1.1320  -0.2021  -1.2525
 0MP  H25  H  HCH2  0   0.196  -0.6825  -1.7418  -0.5573
 0MP  H26  H  HCH2  0   0.233  -0.6170  -0.8940   0.9793
 0MP  H27  H  HCH1  0   0.234  -1.1155   1.2511  -0.2082
 0MP  H28  H  HOH1  0   0.445  -1.3728  -0.3843  -2.4815
 0MP  H29  H  HCH1  0   0.258  -3.0799  -0.9962  -0.8168
 0MP  H30  H  HNH1  0   0.403  -3.4475  -1.1237   1.3284
 0MP  H31  H  HCH3  0   0.249  -3.6862  -0.7681   3.4532
 0MP  H32  H  HCH3  0   0.265  -2.6317   0.5005   4.0910
 0MP  H33  H  HCH3  0   0.265  -4.3025   0.8690   3.6972
 0MP  H34  H  HCH2  0   0.255  -3.5472   2.0086  -0.6506
 0MP  H35  H  HCH2  0   0.257  -3.6391   0.9963  -2.0786
 0MP  H36  H  HCR6  0   0.257  -5.4207  -0.7938  -2.2308
 0MP  H37  H  HCR6  0   0.276  -7.7692  -1.3494  -1.7104
 0MP  H38  H  HCR6  0   0.276  -7.7655   1.5765   1.4143
 0MP  H39  H  HCR6  0   0.255  -5.4143   2.1263   0.8942

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
 0MP  C20  C21  aromatic  1.388  0.020  1.388
 0MP  C20  C19  aromatic  1.394  0.020  1.394
 0MP  C21  C22  aromatic  1.382  0.020  1.382
 0MP  C31  C19  single    1.502  0.020  1.502
 0MP  C31  C25  single    1.539  0.020  1.539
 0MP  N27  C25  single    1.451  0.020  1.451
 0MP  N27  C33  single    1.344  0.020  1.344
 0MP  C26  O30  single    1.414  0.020  1.414
 0MP  C26  C25  single    1.541  0.020  1.541
 0MP  C26  C28  single    1.524  0.020  1.524
 0MP  C19  C24  aromatic  1.392  0.020  1.392
 0MP  C35  C33  single    1.509  0.020  1.509
 0MP  N29  C28  single    1.447  0.020  1.447
 0MP  N29  C11  single    1.447  0.020  1.447
 0MP  C22  F32  single    1.345  0.020  1.345
 0MP  C22  C23  aromatic  1.380  0.020  1.380
 0MP  C33  O34  double    1.225  0.020  1.225
 0MP  C13  C11  single    1.529  0.020  1.529
 0MP  C13  C1   single    1.516  0.020  1.516
 0MP  C11  C6   single    1.510  0.020  1.510
 0MP  C24  C23  aromatic  1.389  0.020  1.389
 0MP  C3   C4   single    1.541  0.020  1.541
 0MP  C3   C2   single    1.541  0.020  1.541
 0MP  C4   C1   single    1.533  0.020  1.533
 0MP  C1   C2   single    1.545  0.020  1.545
 0MP  C1   O12  single    1.422  0.020  1.422
 0MP  C6   C7   aromatic  1.384  0.020  1.384
 0MP  C6   C5   aromatic  1.399  0.020  1.399
 0MP  C7   C8   aromatic  1.393  0.020  1.393
 0MP  O12  C5   single    1.344  0.020  1.344
 0MP  C5   N10  aromatic  1.319  0.020  1.319
 0MP  C18  C15  single    1.528  0.020  1.528
 0MP  C8   C14  single    1.500  0.020  1.500
 0MP  C8   C9   aromatic  1.388  0.020  1.388
 0MP  C14  C15  single    1.546  0.020  1.546
 0MP  N10  C9   aromatic  1.327  0.020  1.327
 0MP  C15  C16  single    1.528  0.020  1.528
 0MP  C15  C17  single    1.529  0.020  1.529
 0MP  C2   H1   single    0.970  0.020  1.090
 0MP  C2   H2   single    0.970  0.020  1.090
 0MP  C3   H3   single    0.970  0.020  1.090
 0MP  C3   H4   single    0.970  0.020  1.090
 0MP  C4   H5   single    0.970  0.020  1.090
 0MP  C4   H6   single    0.970  0.020  1.090
 0MP  C13  H7   single    0.970  0.020  1.090
 0MP  C13  H8   single    0.970  0.020  1.090
 0MP  C9   H9   single    0.930  0.020  1.080
 0MP  C14  H10  single    0.970  0.020  1.090
 0MP  C14  H11  single    0.970  0.020  1.090
 0MP  C17  H12  single    0.970  0.020  1.090
 0MP  C17  H13  single    0.970  0.020  1.090
 0MP  C17  H14  single    0.970  0.020  1.090
 0MP  C18  H15  single    0.970  0.020  1.090
 0MP  C18  H16  single    0.970  0.020  1.090
 0MP  C18  H17  single    0.970  0.020  1.090
 0MP  C16  H18  single    0.970  0.020  1.090
 0MP  C16  H19  single    0.970  0.020  1.090
 0MP  C16  H20  single    0.970  0.020  1.090
 0MP  C7   H21  single    0.930  0.020  1.080
 0MP  C11  H22  single    0.970  0.020  1.090
 0MP  N29  H23  single    0.890  0.020  1.040
 0MP  C28  H25  single    0.970  0.020  1.090
 0MP  C28  H26  single    0.970  0.020  1.090
 0MP  C26  H27  single    0.970  0.020  1.090
 0MP  O30  H28  single    0.850  0.020  0.980
 0MP  C25  H29  single    0.970  0.020  1.090
 0MP  N27  H30  single    0.860  0.020  1.020
 0MP  C35  H31  single    0.970  0.020  1.090
 0MP  C35  H32  single    0.970  0.020  1.090
 0MP  C35  H33  single    0.970  0.020  1.090
 0MP  C31  H34  single    0.970  0.020  1.090
 0MP  C31  H35  single    0.970  0.020  1.090
 0MP  C20  H36  single    0.930  0.020  1.080
 0MP  C21  H37  single    0.930  0.020  1.080
 0MP  C23  H38  single    0.930  0.020  1.080
 0MP  C24  H39  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
 0MP  H2   C2   H1   108.73  3.000
 0MP  H2   C2   C1   111.13  3.000
 0MP  H1   C2   C1   117.95  3.000
 0MP  H2   C2   C3   111.60  3.000
 0MP  H1   C2   C3   118.19  3.000
 0MP  C1   C2   C3    87.99  3.000
 0MP  H4   C3   H3   108.47  3.000
 0MP  H4   C3   C4   112.50  3.000
 0MP  H3   C3   C4   116.86  3.000
 0MP  H4   C3   C2   112.50  3.000
 0MP  H3   C3   C2   116.94  3.000
 0MP  C4   C3   C2    88.59  3.000
 0MP  H6   C4   H5   108.94  3.000
 0MP  H6   C4   C1   117.19  3.000
 0MP  H5   C4   C1   111.09  3.000
 0MP  H6   C4   C3   118.62  3.000
 0MP  H5   C4   C3   111.33  3.000
 0MP  C1   C4   C3    88.40  3.000
 0MP  O12  C1   C13  110.63  3.000
 0MP  O12  C1   C4   112.45  3.000
 0MP  C13  C1   C4   113.83  3.000
 0MP  O12  C1   C2   115.80  3.000
 0MP  C4   C1   C2    88.77  3.000
 0MP  C13  C1   C2   113.87  3.000
 0MP  H8   C13  H7   106.98  3.000
 0MP  H8   C13  C11  110.67  3.000
 0MP  H7   C13  C11  109.52  3.000
 0MP  H8   C13  C1   109.50  3.000
 0MP  H7   C13  C1   109.22  3.000
 0MP  C11  C13  C1   110.86  3.000
 0MP  C5   O12  C1   118.59  3.000
 0MP  C6   C5   N10  123.33  3.000
 0MP  N10  C5   O12  113.82  3.000
 0MP  C6   C5   O12  122.85  3.000
 0MP  C9   N10  C5   118.51  3.000
 0MP  H9   C9   C8   119.89  3.000
 0MP  H9   C9   N10  115.88  3.000
 0MP  C8   C9   N10  124.22  3.000
 0MP  C7   C8   C14  122.37  3.000
 0MP  C14  C8   C9   121.70  3.000
 0MP  C7   C8   C9   115.92  3.000
 0MP  H11  C14  H10  106.22  3.000
 0MP  H11  C14  C15  107.79  3.000
 0MP  H10  C14  C15  108.33  3.000
 0MP  H11  C14  C8   109.05  3.000
 0MP  H10  C14  C8   109.25  3.000
 0MP  C15  C14  C8   115.77  3.000
 0MP  C16  C15  C18  109.54  3.000
 0MP  C16  C15  C17  109.22  3.000
 0MP  C18  C15  C17  109.12  3.000
 0MP  C17  C15  C14  107.36  3.000
 0MP  C16  C15  C14  111.17  3.000
 0MP  C18  C15  C14  110.37  3.000
 0MP  H14  C17  H13  107.75  3.000
 0MP  H14  C17  H12  107.69  3.000
 0MP  H13  C17  H12  107.70  3.000
 0MP  H14  C17  C15  111.43  3.000
 0MP  H13  C17  C15  110.96  3.000
 0MP  H12  C17  C15  111.13  3.000
 0MP  H17  C18  H16  107.51  3.000
 0MP  H17  C18  H15  107.81  3.000
 0MP  H16  C18  H15  107.50  3.000
 0MP  H17  C18  C15  111.25  3.000
 0MP  H16  C18  C15  110.75  3.000
 0MP  H15  C18  C15  111.83  3.000
 0MP  H20  C16  H19  107.44  3.000
 0MP  H20  C16  H18  107.74  3.000
 0MP  H19  C16  H18  107.56  3.000
 0MP  H20  C16  C15  112.01  3.000
 0MP  H19  C16  C15  110.46  3.000
 0MP  H18  C16  C15  111.43  3.000
 0MP  H21  C7   C6   118.27  3.000
 0MP  H21  C7   C8   120.36  3.000
 0MP  C6   C7   C8   121.37  3.000
 0MP  C11  C6   C7   122.12  3.000
 0MP  C7   C6   C5   116.64  3.000
 0MP  C11  C6   C5   121.23  3.000
 0MP  H22  C11  N29  106.46  3.000
 0MP  H22  C11  C6   108.30  3.000
 0MP  N29  C11  C6   109.80  3.000
 0MP  H22  C11  C13  108.20  3.000
 0MP  C6   C11  C13  108.61  3.000
 0MP  N29  C11  C13  115.25  3.000
 0MP  H23  N29  C28  110.24  3.000
 0MP  H23  N29  C11  109.87  3.000
 0MP  C28  N29  C11  115.26  3.000
 0MP  H26  C28  H25  106.19  3.000
 0MP  H26  C28  C26  109.83  3.000
 0MP  H25  C28  C26  108.60  3.000
 0MP  H26  C28  N29  108.05  3.000
 0MP  H25  C28  N29  114.16  3.000
 0MP  C26  C28  N29  109.90  3.000
 0MP  H27  C26  C25  109.26  3.000
 0MP  H27  C26  O30  105.50  3.000
 0MP  C25  C26  O30  110.44  3.000
 0MP  H27  C26  C28  108.44  3.000
 0MP  C25  C26  C28  112.25  3.000
 0MP  O30  C26  C28  110.69  3.000
 0MP  H28  O30  C26  108.40  3.000
 0MP  H29  C25  C31  107.27  3.000
 0MP  H29  C25  N27  104.43  3.000
 0MP  C31  C25  N27  112.60  3.000
 0MP  H29  C25  C26  107.51  3.000
 0MP  N27  C25  C26  112.38  3.000
 0MP  C31  C25  C26  112.08  3.000
 0MP  H30  N27  C33  117.49  3.000
 0MP  H30  N27  C25  116.58  3.000
 0MP  C33  N27  C25  125.77  3.000
 0MP  O34  C33  C35  121.44  3.000
 0MP  O34  C33  N27  123.42  3.000
 0MP  C35  C33  N27  115.13  3.000
 0MP  H33  C35  H32  107.30  3.000
 0MP  H33  C35  H31  108.33  3.000
 0MP  H32  C35  H31  108.61  3.000
 0MP  H33  C35  C33  109.08  3.000
 0MP  H32  C35  C33  109.51  3.000
 0MP  H31  C35  C33  113.81  3.000
 0MP  H35  C31  H34  106.98  3.000
 0MP  H35  C31  C19  109.62  3.000
 0MP  H34  C31  C19  110.17  3.000
 0MP  H35  C31  C25  108.12  3.000
 0MP  H34  C31  C25  109.90  3.000
 0MP  C19  C31  C25  111.90  3.000
 0MP  C24  C19  C20  118.14  3.000
 0MP  C24  C19  C31  121.25  3.000
 0MP  C20  C19  C31  120.60  3.000
 0MP  H36  C20  C21  118.86  3.000
 0MP  H36  C20  C19  119.65  3.000
 0MP  C21  C20  C19  121.49  3.000
 0MP  H37  C21  C22  120.51  3.000
 0MP  H37  C21  C20  121.04  3.000
 0MP  C22  C21  C20  118.46  3.000
 0MP  C23  C22  F32  119.04  3.000
 0MP  C23  C22  C21  121.97  3.000
 0MP  F32  C22  C21  118.98  3.000
 0MP  H38  C23  C24  120.97  3.000
 0MP  H38  C23  C22  120.52  3.000
 0MP  C24  C23  C22  118.51  3.000
 0MP  H39  C24  C23  118.96  3.000
 0MP  H39  C24  C19  119.61  3.000
 0MP  C23  C24  C19  121.44  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
 0MP  CONST_01  C8   C7   C6   C5     0.00   0.0  0
 0MP  CONST_02  C8   C9   N10  C5     0.00   0.0  0
 0MP  CONST_03  C7   C6   C5   N10    0.00   0.0  0
 0MP  CONST_04  C7   C8   C9   N10    0.00   0.0  0
 0MP  CONST_05  C6   C7   C8   C9     0.00   0.0  0
 0MP  CONST_06  C6   C5   N10  C9     0.00   0.0  0
 0MP  CONST_07  C22  C21  C20  C19    0.00   0.0  0
 0MP  CONST_08  C22  C23  C24  C19    0.00   0.0  0
 0MP  CONST_09  C23  C22  C21  C20    0.00   0.0  0
 0MP  CONST_10  C23  C24  C19  C20    0.00   0.0  0
 0MP  CONST_11  C24  C19  C20  C21    0.00   0.0  0
 0MP  CONST_12  C24  C23  C22  C21    0.00   0.0  0
 0MP  CONST_13  C14  C8   C9   N10  180.00   0.0  0
 0MP  CONST_14  C6   C7   C8   C14  180.00   0.0  0
 0MP  CONST_15  C21  C20  C19  C31  180.00   0.0  0
 0MP  CONST_16  C23  C24  C19  C31  180.00   0.0  0
 0MP  CONST_17  F32  C22  C21  C20  180.00   0.0  0
 0MP  CONST_18  C24  C23  C22  F32  180.00   0.0  0
 0MP  CONST_19  H21  C7   C6   C5   180.00   0.0  0
 0MP  CONST_20  H9   C9   N10  C5   180.00   0.0  0
 0MP  CONST_21  H37  C21  C20  C19  180.00   0.0  0
 0MP  CONST_22  H38  C23  C24  C19  180.00   0.0  0
 0MP  CONST_23  H39  C24  C19  C20  180.00   0.0  0
 0MP  CONST_24  H36  C20  C21  C22  180.00   0.0  0
 0MP  CONST_25  C35  C33  N27  C25  180.00   0.0  0
 0MP  CONST_26  O34  C33  N27  C25    0.00   0.0  0
 0MP  CONST_27  H30  N27  C33  C35    0.00   0.0  0
 0MP  Var_01    C1   C4   C3   C2   -18.80  30.0  1
 0MP  Var_02    C11  C13  C1   C2    72.02  30.0  1
 0MP  Var_03    C6   C5   O12  C1   -11.20  30.0  1
 0MP  Var_04    C15  C14  C8   C9    94.59  30.0  2
 0MP  Var_05    C20  C19  C31  C25  -79.66  30.0  2
 0MP  Var_06    C18  C15  C14  C8   -60.42  30.0  3
 0MP  Var_07    C26  C28  N29  C11  176.91  30.0  3
 0MP  Var_08    H15  C18  C15  C14   64.67  30.0  3
 0MP  Var_09    H18  C16  C15  C14   54.99  30.0  3
 0MP  Var_10    H12  C17  C15  C14   60.46  30.0  3
 0MP  Var_11    H31  C35  C33  N27    4.41  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
 0MP  chir_01  C11  N29  C13  C6   negativ
 0MP  chir_02  C26  O30  C28  C25  positiv
 0MP  chir_03  C25  N27  C31  C26  negativ

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
 0MP  plan-1  C31  0.020
 0MP  plan-1  C19  0.020
 0MP  plan-1  C20  0.020
 0MP  plan-1  C21  0.020
 0MP  plan-1  C22  0.020
 0MP  plan-1  F32  0.020
 0MP  plan-1  C23  0.020
 0MP  plan-1  C24  0.020
 0MP  plan-1  H36  0.020
 0MP  plan-1  H37  0.020
 0MP  plan-1  H38  0.020
 0MP  plan-1  H39  0.020
 0MP  plan-2  O12  0.020
 0MP  plan-2  C5   0.020
 0MP  plan-2  N10  0.020
 0MP  plan-2  C9   0.020
 0MP  plan-2  C8   0.020
 0MP  plan-2  C14  0.020
 0MP  plan-2  C7   0.020
 0MP  plan-2  C6   0.020
 0MP  plan-2  C11  0.020
 0MP  plan-2  H9   0.020
 0MP  plan-2  H21  0.020
 0MP  plan-3  C25  0.020
 0MP  plan-3  N27  0.020
 0MP  plan-3  C33  0.020
 0MP  plan-3  C35  0.020
 0MP  plan-3  O34  0.020
 0MP  plan-3  H30  0.020

