# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 10:09:27 2021
#   Inital geometry file: a 178 line input string
#   Ligand name: (2E)-1-[(1R)-1-cyclopropyl-6,7-dimethoxyphthalazin-2(1H)-yl]-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}prop-2-en-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2C=NN([C@H](C3CC3)c2cc1OC)C(=O)\C=C\c4cc(Cc5cnc(N)nc5N)cc(OC)c4OC
#
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
 OWM  OWM  (2E)-1-[(1R)-1-cyclopropyl-6,7-dimethoxyphthalazin-2(1H)-yl]-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}prop-2-en-1-one  ligand  72  40  .  2022-07-22  2022-07-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_OWM
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
 OWM  C02  C  CR6   0   0.471   -4.6778  28.3657  -4.3836
 OWM  C03  C  CR6   0  -0.071   -4.7573  29.6384  -5.0008
 OWM  C04  C  CR16  0  -0.061   -5.5085  29.6671  -6.1515
 OWM  C06  C  CR6   0   0.526   -6.0029  27.4743  -6.0037
 OWM  C09  C  CH2   0  -0.583   -4.0659  30.8331  -4.3967
 OWM  C10  C  CR6   0   0.119   -4.3052  32.1140  -5.1450
 OWM  C11  C  CR16  0  -0.428   -3.4573  32.4841  -6.1861
 OWM  C12  C  CR6   0   0.361   -3.6929  33.6480  -6.9080
 OWM  C15  C  CR6   0   0.202   -4.7907  34.4615  -6.5862
 OWM  C16  C  CR6   0   0.110   -5.6456  34.1037  -5.5416
 OWM  C17  C  C1    0  -0.227   -6.8009  34.8783  -5.0965
 OWM  C18  C  C1    0  -0.430   -7.1771  36.1239  -5.4145
 OWM  C19  C  C     0   0.597   -8.3869  36.6843  -4.7748
 OWM  C22  C  CR16  0  -0.103   -7.8937  39.9640  -5.8430
 OWM  C23  C  CR66  0  -0.009   -8.6603  40.7296  -4.8833
 OWM  C24  C  CR66  0   0.214   -9.5886  40.0446  -4.1120
 OWM  C25  C  CR16  0  -0.252   -9.8801  38.6194  -4.4883
 OWM  C29  C  CR16  0  -0.453  -10.2785  40.6937  -3.0997
 OWM  C30  C  CR6   0   0.348  -10.0551  42.0476  -2.8629
 OWM  C32  C  CH3   0  -0.442  -11.6086  42.1170  -1.0775
 OWM  C33  C  CR6   0   0.273   -9.1213  42.7462  -3.6549
 OWM  C35  C  CH3   0  -0.412   -9.7347  44.9520  -4.1157
 OWM  C36  C  CR16  0  -0.379   -8.4364  42.0882  -4.6535
 OWM  C38  C  CR16  0  -0.398   -5.3837  32.9202  -4.8364
 OWM  C40  C  CH3   0  -0.419   -5.7396  35.4191  -8.4958
 OWM  N01  N  NH2   0  -0.833   -3.9942  28.1910  -3.2360
 OWM  N05  N  N     0  -0.488   -6.1367  28.6147  -6.6772
 OWM  N07  N  NH2   0  -0.824   -6.6713  26.3925  -6.4738
 OWM  N08  N  N     0  -0.506   -5.2971  27.3031  -4.8862
 OWM  N20  N  NR6   0  -0.376   -8.6562  38.0090  -5.0131
 OWM  N21  N  N     0  -0.222   -7.8591  38.6877  -5.8815
 OWM  O13  O  O2    0  -0.463   -2.9258  34.0824  -7.9214
 OWM  O34  O  O2    0  -0.490   -8.8868  44.0606  -3.4022
 OWM  O37  O  O     0  -0.481   -9.1122  36.0291  -4.0405
 OWM  O39  O  O2    0  -0.484   -4.9842  35.5981  -7.3015
 OWM  C26  C  CH1   0  -0.207  -10.9955  38.5690  -5.5102
 OWM  C27  C  CH2   0  -0.484  -11.8649  37.3553  -5.6206
 OWM  C28  C  CH2   0  -0.485  -12.4115  38.6198  -5.0293
 OWM  H1   H  HCR6  0   0.250   -5.6212  30.5995  -6.6961
 OWM  H2   H  HCH2  0   0.264   -2.9871  30.6480  -4.3422
 OWM  H3   H  HCH2  0   0.265   -4.4000  30.9599  -3.3614
 OWM  H4   H  HCR6  0   0.282   -2.6148  31.8464  -6.4230
 OWM  H5   H  HCH3  0   0.263   -1.3187  33.8443  -9.1082
 OWM  H6   H  HCH3  0   0.231   -1.0851  33.2134  -7.4683
 OWM  H7   H  HCH3  0   0.231   -2.0794  32.3149  -8.6360
 OWM  H8   H  H     0   0.261   -7.4173  34.3485  -4.3762
 OWM  H9   H  H     0   0.288   -6.6218  36.7444  -6.0950
 OWM  H10  H  HCR6  0   0.279   -7.2435  40.4741  -6.5450
 OWM  H11  H  HCR6  0   0.291  -10.1745  38.0531  -3.6039
 OWM  H12  H  HCR6  0   0.282  -10.9927  40.1350  -2.5088
 OWM  H13  H  HCH3  0   0.266  -11.9709  42.8701  -0.3827
 OWM  H14  H  HCH3  0   0.233  -12.4549  41.7250  -1.6469
 OWM  H15  H  HCH3  0   0.235  -11.1531  41.3018  -0.5101
 OWM  H16  H  HCH3  0   0.242   -9.4567  45.9628  -3.8243
 OWM  H17  H  HCH3  0   0.223   -9.6032  44.8472  -5.1958
 OWM  H18  H  HCH3  0   0.225  -10.7886  44.7947  -3.8741
 OWM  H19  H  HCR6  0   0.270   -7.7059  42.6310  -5.2427
 OWM  H20  H  HCR6  0   0.253   -6.0475  32.6374  -4.0273
 OWM  H21  H  HCH3  0   0.242   -5.8594  36.4016  -8.9479
 OWM  H22  H  HCH3  0   0.235   -5.2264  34.7649  -9.2038
 OWM  H23  H  HCH3  0   0.225   -6.7289  35.0064  -8.2838
 OWM  H24  H  HNH2  0   0.394   -3.8480  27.2517  -2.9065
 OWM  H25  H  HNH2  0   0.412   -3.3285  28.8766  -2.9259
 OWM  H26  H  HNH2  0   0.387   -7.0059  26.4253  -7.4214
 OWM  H27  H  HNH2  0   0.387   -6.3994  25.4869  -6.1324
 OWM  H28  H  HCH1  0   0.261  -10.7825  39.1003  -6.4329
 OWM  H29  H  HCH2  0   0.252  -11.6666  36.5299  -4.9498
 OWM  H30  H  HCH2  0   0.255  -12.2003  37.0616  -6.6067
 OWM  H31  H  HCH2  0   0.256  -13.1243  39.1989  -5.6013
 OWM  H32  H  HCH2  0   0.246  -12.5786  38.6432  -3.9586
 OWM  O31  O  O2    0  -0.454  -10.6676  42.7643  -1.9144
 OWM  C14  C  CH3   0  -0.440   -1.7982  33.3129  -8.2905

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
 OWM  C14  O13  single    1.414  0.020  1.414
 OWM  C40  O39  single    1.424  0.020  1.424
 OWM  O13  C12  single    1.343  0.020  1.343
 OWM  O39  C15  single    1.357  0.020  1.357
 OWM  C12  C15  aromatic  1.404  0.020  1.404
 OWM  C12  C11  aromatic  1.390  0.020  1.390
 OWM  C15  C16  aromatic  1.396  0.020  1.396
 OWM  C27  C28  single    1.499  0.020  1.499
 OWM  C27  C26  single    1.497  0.020  1.497
 OWM  C11  C10  aromatic  1.393  0.020  1.393
 OWM  C28  C26  single    1.496  0.020  1.496
 OWM  C16  C17  single    1.460  0.020  1.460
 OWM  C16  C38  aromatic  1.402  0.020  1.402
 OWM  C26  C25  single    1.514  0.020  1.514
 OWM  N21  C22  double    1.277  0.020  1.277
 OWM  N21  N20  single    1.360  0.020  1.360
 OWM  C10  C38  aromatic  1.381  0.020  1.381
 OWM  C10  C09  single    1.503  0.020  1.503
 OWM  C04  N05  aromatic  1.334  0.020  1.334
 OWM  C04  C03  aromatic  1.375  0.020  1.375
 OWM  C18  C17  double    1.339  0.020  1.339
 OWM  C18  C19  single    1.479  0.020  1.479
 OWM  N05  C06  aromatic  1.331  0.020  1.331
 OWM  C22  C23  single    1.447  0.020  1.447
 OWM  N20  C19  single    1.373  0.020  1.373
 OWM  N20  C25  single    1.465  0.020  1.465
 OWM  C19  O37  double    1.223  0.020  1.223
 OWM  C25  C24  single    1.503  0.020  1.503
 OWM  C09  C03  single    1.507  0.020  1.507
 OWM  C03  C02  aromatic  1.417  0.020  1.417
 OWM  C06  N07  single    1.356  0.020  1.356
 OWM  C06  N08  aromatic  1.333  0.020  1.333
 OWM  C23  C24  aromatic  1.388  0.020  1.388
 OWM  C23  C36  aromatic  1.396  0.020  1.396
 OWM  C24  C29  aromatic  1.386  0.020  1.386
 OWM  C02  N08  aromatic  1.329  0.020  1.329
 OWM  C02  N01  single    1.347  0.020  1.347
 OWM  C36  C33  aromatic  1.378  0.020  1.378
 OWM  C29  C30  aromatic  1.393  0.020  1.393
 OWM  C33  C30  aromatic  1.410  0.020  1.410
 OWM  C33  O34  single    1.359  0.020  1.359
 OWM  C35  O34  single    1.422  0.020  1.422
 OWM  C30  O31  single    1.337  0.020  1.337
 OWM  O31  C32  single    1.416  0.020  1.416
 OWM  C04  H1   single    0.930  0.020  1.080
 OWM  C09  H2   single    0.970  0.020  1.090
 OWM  C09  H3   single    0.970  0.020  1.090
 OWM  C11  H4   single    0.930  0.020  1.080
 OWM  C14  H5   single    0.970  0.020  1.090
 OWM  C14  H6   single    0.970  0.020  1.090
 OWM  C14  H7   single    0.970  0.020  1.090
 OWM  C17  H8   single    0.930  0.020  1.080
 OWM  C18  H9   single    0.930  0.020  1.080
 OWM  C22  H10  single    0.930  0.020  1.080
 OWM  C25  H11  single    0.970  0.020  1.090
 OWM  C29  H12  single    0.930  0.020  1.080
 OWM  C32  H13  single    0.970  0.020  1.090
 OWM  C32  H14  single    0.970  0.020  1.090
 OWM  C32  H15  single    0.970  0.020  1.090
 OWM  C35  H16  single    0.970  0.020  1.090
 OWM  C35  H17  single    0.970  0.020  1.090
 OWM  C35  H18  single    0.970  0.020  1.090
 OWM  C36  H19  single    0.930  0.020  1.080
 OWM  C38  H20  single    0.930  0.020  1.080
 OWM  C40  H21  single    0.970  0.020  1.090
 OWM  C40  H22  single    0.970  0.020  1.090
 OWM  C40  H23  single    0.970  0.020  1.090
 OWM  N01  H24  single    0.890  0.020  1.040
 OWM  N01  H25  single    0.890  0.020  1.040
 OWM  N07  H26  single    0.890  0.020  1.040
 OWM  N07  H27  single    0.890  0.020  1.040
 OWM  C26  H28  single    0.970  0.020  1.090
 OWM  C27  H29  single    0.970  0.020  1.090
 OWM  C27  H30  single    0.970  0.020  1.090
 OWM  C28  H31  single    0.970  0.020  1.090
 OWM  C28  H32  single    0.970  0.020  1.090

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
 OWM  N08  C02  N01  117.07  3.000
 OWM  N01  C02  C03  121.07  3.000
 OWM  N08  C02  C03  121.84  3.000
 OWM  C09  C03  C04  124.75  3.000
 OWM  C09  C03  C02  120.79  3.000
 OWM  C04  C03  C02  114.46  3.000
 OWM  H1   C04  N05  115.54  3.000
 OWM  H1   C04  C03  119.64  3.000
 OWM  N05  C04  C03  124.82  3.000
 OWM  N08  C06  N07  116.69  3.000
 OWM  N08  C06  N05  125.98  3.000
 OWM  N07  C06  N05  117.30  3.000
 OWM  H3   C09  H2   105.84  3.000
 OWM  H3   C09  C10  108.87  3.000
 OWM  H2   C09  C10  109.00  3.000
 OWM  H3   C09  C03  109.32  3.000
 OWM  H2   C09  C03  109.74  3.000
 OWM  C10  C09  C03  113.77  3.000
 OWM  C38  C10  C11  119.16  3.000
 OWM  C38  C10  C09  120.70  3.000
 OWM  C11  C10  C09  120.12  3.000
 OWM  H4   C11  C12  120.77  3.000
 OWM  H4   C11  C10  118.73  3.000
 OWM  C12  C11  C10  120.50  3.000
 OWM  O13  C12  C15  115.61  3.000
 OWM  C15  C12  C11  119.93  3.000
 OWM  O13  C12  C11  124.47  3.000
 OWM  O39  C15  C16  121.44  3.000
 OWM  C16  C15  C12  120.12  3.000
 OWM  O39  C15  C12  118.44  3.000
 OWM  C38  C16  C17  116.24  3.000
 OWM  C38  C16  C15  118.56  3.000
 OWM  C17  C16  C15  125.19  3.000
 OWM  H8   C17  C18  116.85  3.000
 OWM  H8   C17  C16  113.10  3.000
 OWM  C18  C17  C16  130.02  3.000
 OWM  H9   C18  C19  118.52  3.000
 OWM  H9   C18  C17  122.81  3.000
 OWM  C19  C18  C17  118.65  3.000
 OWM  O37  C19  N20  120.34  3.000
 OWM  O37  C19  C18  122.82  3.000
 OWM  N20  C19  C18  116.81  3.000
 OWM  H10  C22  N21  115.74  3.000
 OWM  H10  C22  C23  119.87  3.000
 OWM  N21  C22  C23  124.26  3.000
 OWM  C36  C23  C24  119.75  3.000
 OWM  C36  C23  C22  122.62  3.000
 OWM  C24  C23  C22  117.50  3.000
 OWM  C29  C24  C25  122.03  3.000
 OWM  C29  C24  C23  120.50  3.000
 OWM  C25  C24  C23  117.31  3.000
 OWM  H11  C25  C26  109.35  3.000
 OWM  H11  C25  N20  107.44  3.000
 OWM  C26  C25  N20  111.09  3.000
 OWM  H11  C25  C24  109.99  3.000
 OWM  N20  C25  C24  108.84  3.000
 OWM  C26  C25  C24  110.09  3.000
 OWM  H12  C29  C30  121.00  3.000
 OWM  H12  C29  C24  119.03  3.000
 OWM  C30  C29  C24  119.97  3.000
 OWM  O31  C30  C33  115.87  3.000
 OWM  O31  C30  C29  124.62  3.000
 OWM  C33  C30  C29  119.51  3.000
 OWM  H15  C32  H14  109.01  3.000
 OWM  H15  C32  H13  108.90  3.000
 OWM  H14  C32  H13  108.87  3.000
 OWM  H15  C32  O31  111.77  3.000
 OWM  H14  C32  O31  111.76  3.000
 OWM  H13  C32  O31  106.42  3.000
 OWM  O34  C33  C36  120.72  3.000
 OWM  O34  C33  C30  119.28  3.000
 OWM  C36  C33  C30  119.98  3.000
 OWM  H18  C35  H17  108.71  3.000
 OWM  H18  C35  H16  108.73  3.000
 OWM  H17  C35  H16  108.85  3.000
 OWM  H18  C35  O34  111.95  3.000
 OWM  H17  C35  O34  111.34  3.000
 OWM  H16  C35  O34  107.19  3.000
 OWM  H19  C36  C33  119.31  3.000
 OWM  H19  C36  C23  120.39  3.000
 OWM  C33  C36  C23  120.28  3.000
 OWM  H20  C38  C16  118.76  3.000
 OWM  H20  C38  C10  119.50  3.000
 OWM  C16  C38  C10  121.74  3.000
 OWM  H23  C40  H22  108.97  3.000
 OWM  H23  C40  H21  108.78  3.000
 OWM  H22  C40  H21  108.86  3.000
 OWM  H23  C40  O39  111.40  3.000
 OWM  H22  C40  O39  111.69  3.000
 OWM  H21  C40  O39  107.05  3.000
 OWM  H25  N01  H24  116.09  3.000
 OWM  H25  N01  C02  120.71  3.000
 OWM  H24  N01  C02  118.27  3.000
 OWM  C06  N05  C04  115.42  3.000
 OWM  H27  N07  H26  116.07  3.000
 OWM  H27  N07  C06  117.89  3.000
 OWM  H26  N07  C06  117.69  3.000
 OWM  C06  N08  C02  117.47  3.000
 OWM  N21  N20  C25  120.69  3.000
 OWM  C25  N20  C19  120.25  3.000
 OWM  N21  N20  C19  118.52  3.000
 OWM  N20  N21  C22  117.61  3.000
 OWM  C14  O13  C12  118.45  3.000
 OWM  C35  O34  C33  114.21  3.000
 OWM  C40  O39  C15  114.35  3.000
 OWM  H28  C26  C28  116.24  3.000
 OWM  H28  C26  C27  116.61  3.000
 OWM  C28  C26  C27   60.11  3.000
 OWM  H28  C26  C25  114.39  3.000
 OWM  C28  C26  C25  118.63  3.000
 OWM  C27  C26  C25  120.31  3.000
 OWM  H30  C27  H29  114.50  3.000
 OWM  H30  C27  C28  118.38  3.000
 OWM  H29  C27  C28  117.76  3.000
 OWM  H30  C27  C26  117.85  3.000
 OWM  H29  C27  C26  117.80  3.000
 OWM  C28  C27  C26   59.92  3.000
 OWM  H32  C28  H31  114.15  3.000
 OWM  H32  C28  C27  117.64  3.000
 OWM  H31  C28  C27  118.90  3.000
 OWM  H32  C28  C26  117.65  3.000
 OWM  H31  C28  C26  118.15  3.000
 OWM  C27  C28  C26   59.97  3.000
 OWM  C32  O31  C30  118.60  3.000
 OWM  H7   C14  H6   108.82  3.000
 OWM  H7   C14  H5   108.80  3.000
 OWM  H6   C14  H5   108.83  3.000
 OWM  H7   C14  O13  111.98  3.000
 OWM  H6   C14  O13  111.93  3.000
 OWM  H5   C14  O13  106.39  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
 OWM  CONST_01  N05  C04  C03  C02     0.00   0.0  0
 OWM  CONST_02  N05  C06  N08  C02     0.00   0.0  0
 OWM  CONST_03  C06  N05  C04  C03     0.00   0.0  0
 OWM  CONST_04  C06  N08  C02  C03     0.00   0.0  0
 OWM  CONST_05  N08  C06  N05  C04     0.00   0.0  0
 OWM  CONST_06  N08  C02  C03  C04     0.00   0.0  0
 OWM  CONST_07  C15  C12  C11  C10     0.00   0.0  0
 OWM  CONST_08  C15  C16  C38  C10     0.00   0.0  0
 OWM  CONST_09  C16  C15  C12  C11     0.00   0.0  0
 OWM  CONST_10  C16  C38  C10  C11     0.00   0.0  0
 OWM  CONST_11  C38  C16  C15  C12     0.00   0.0  0
 OWM  CONST_12  C38  C10  C11  C12     0.00   0.0  0
 OWM  CONST_13  C30  C29  C24  C23     0.00   0.0  0
 OWM  CONST_14  C30  C33  C36  C23     0.00   0.0  0
 OWM  CONST_15  C33  C36  C23  C24     0.00   0.0  0
 OWM  CONST_16  C33  C30  C29  C24     0.00   0.0  0
 OWM  CONST_17  C36  C23  C24  C29     0.00   0.0  0
 OWM  CONST_18  C36  C33  C30  C29     0.00   0.0  0
 OWM  CONST_19  N07  C06  N08  C02   180.00   0.0  0
 OWM  CONST_20  N07  C06  N05  C04   180.00   0.0  0
 OWM  CONST_21  N01  C02  C03  C04   180.00   0.0  0
 OWM  CONST_22  N01  C02  N08  C06   180.00   0.0  0
 OWM  CONST_23  C12  C11  C10  C09   180.00   0.0  0
 OWM  CONST_24  C16  C38  C10  C09   180.00   0.0  0
 OWM  CONST_25  N05  C04  C03  C09   180.00   0.0  0
 OWM  CONST_26  N08  C02  C03  C09   180.00   0.0  0
 OWM  CONST_27  O13  C12  C11  C10   180.00   0.0  0
 OWM  CONST_28  C17  C16  C38  C10   180.00   0.0  0
 OWM  CONST_29  O39  C15  C12  C11   180.00   0.0  0
 OWM  CONST_30  C17  C16  C15  C12   180.00   0.0  0
 OWM  CONST_31  O13  C12  C15  C16   180.00   0.0  0
 OWM  CONST_32  O34  C33  C36  C23   180.00   0.0  0
 OWM  CONST_33  O31  C30  C29  C24   180.00   0.0  0
 OWM  CONST_34  O34  C33  C30  C29   180.00   0.0  0
 OWM  CONST_35  O31  C30  C33  C36   180.00   0.0  0
 OWM  CONST_36  O39  C15  C16  C38   180.00   0.0  0
 OWM  CONST_37  H1   C04  C03  C02   180.00   0.0  0
 OWM  CONST_38  H20  C38  C10  C11   180.00   0.0  0
 OWM  CONST_39  H4   C11  C12  C15   180.00   0.0  0
 OWM  CONST_40  H19  C36  C23  C22     0.00   0.0  0
 OWM  CONST_41  H12  C29  C24  C23   180.00   0.0  0
 OWM  CONST_42  N21  N20  C19  C18     0.00   0.0  0
 OWM  CONST_43  C25  N20  C19  C18   180.00   0.0  0
 OWM  CONST_44  O37  C19  N20  C25     0.00   0.0  0
 OWM  CONST_45  O37  C19  N20  N21   180.00   0.0  0
 OWM  CONST_46  H24  N01  C02  C03   180.00   0.0  0
 OWM  CONST_50  C19  C18  C17  C16   180.00   0.0  0
 OWM  CONST_51  H9   C18  C17  C16     0.00   0.0  0
 OWM  CONST_52  H8   C17  C18  C19     0.00   0.0  0
 OWM  Var_01    C25  N20  N21  C22    25.75  30.0  1
 OWM  Var_02    N21  C22  C23  C24   -11.60  30.0  1
 OWM  Var_03    C28  C27  C26  C25   107.71  30.0  1
 OWM  Var_04    C10  C09  C03  C02  -177.36  30.0  2
 OWM  Var_05    C11  C10  C09  C03   -89.13  30.0  2
 OWM  Var_06    C15  C12  O13  C14   179.60  30.0  2
 OWM  Var_07    C18  C17  C16  C15   -10.88  30.0  2
 OWM  Var_08    C33  C30  O31  C32  -179.47  30.0  2
 OWM  Var_09    C36  C33  O34  C35    91.65  30.0  2
 OWM  Var_10    N20  C19  C18  C17   173.07  30.0  2
 OWM  Var_11    H5   C14  O13  C12  -179.20  30.0  3
 OWM  Var_12    H21  C40  O39  C15   177.56  30.0  3
 OWM  Var_13    H13  C32  O31  C30   179.40  30.0  3
 OWM  Var_14    H16  C35  O34  C33   179.54  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
 OWM  chir_01  C25  C26  N20  C24  negativ
 OWM  chir_02  C26  C27  C28  C25  both

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
 OWM  plan-1  C16  0.020
 OWM  plan-1  C17  0.020
 OWM  plan-1  C18  0.020
 OWM  plan-1  C19  0.020
 OWM  plan-1  H8   0.020
 OWM  plan-1  H9   0.020
 OWM  plan-2  C02  0.020
 OWM  plan-2  C03  0.020
 OWM  plan-2  C04  0.020
 OWM  plan-2  C06  0.020
 OWM  plan-2  C09  0.020
 OWM  plan-2  N01  0.020
 OWM  plan-2  N05  0.020
 OWM  plan-2  N07  0.020
 OWM  plan-2  N08  0.020
 OWM  plan-2  H1   0.020
 OWM  plan-3  C22  0.020
 OWM  plan-3  C23  0.020
 OWM  plan-3  C24  0.020
 OWM  plan-3  C25  0.020
 OWM  plan-3  C29  0.020
 OWM  plan-3  C30  0.020
 OWM  plan-3  C33  0.020
 OWM  plan-3  C36  0.020
 OWM  plan-3  O34  0.020
 OWM  plan-3  H12  0.020
 OWM  plan-3  H19  0.020
 OWM  plan-3  O31  0.020
 OWM  plan-4  C09  0.020
 OWM  plan-4  C10  0.020
 OWM  plan-4  C11  0.020
 OWM  plan-4  C12  0.020
 OWM  plan-4  C15  0.020
 OWM  plan-4  C16  0.020
 OWM  plan-4  C17  0.020
 OWM  plan-4  C38  0.020
 OWM  plan-4  O13  0.020
 OWM  plan-4  O39  0.020
 OWM  plan-4  H4   0.020
 OWM  plan-4  H20  0.020
 OWM  plan-5  C18  0.020
 OWM  plan-5  C19  0.020
 OWM  plan-5  C25  0.020
 OWM  plan-5  N20  0.020
 OWM  plan-5  N21  0.020
 OWM  plan-5  O37  0.020
 OWM  plan-6  C02  0.020
 OWM  plan-6  N01  0.020
 OWM  plan-6  H24  0.020
 OWM  plan-6  H25  0.020
 OWM  plan-7  C06  0.020
 OWM  plan-7  N07  0.020
 OWM  plan-7  H26  0.020
 OWM  plan-7  H27  0.020

