# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 03:52:08 2021
#   Inital geometry file: a 180 line input string
#   Ligand name: (2E)-1-[(1S)-1-benzyl-3,4-dihydrophthalazin-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: COc1cc(Cc2cnc(N)nc2N)cc(\C=C\C(=O)N3NCc4ccccc4[C@@H]3Cc5ccccc5)c1OC
#
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
 OWP  OWP  (2E)-1-[(1S)-1-benzyl-3,4-dihydrophthalazin-2(1H)-yl]-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}prop-2-en-1-one  ligand  72  40  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_OWP
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
 OWP  C02  C  CR6   0   0.474   -4.0874  28.9626   -4.0280
 OWP  C03  C  CR6   0  -0.072   -4.4080  30.0180   -4.9174
 OWP  C04  C  CH2   0  -0.583   -3.7479  31.3657   -4.7805
 OWP  C05  C  CR6   0   0.125   -4.2112  32.3743   -5.7939
 OWP  C06  C  CR16  0  -0.430   -3.5921  32.4358   -7.0440
 OWP  C07  C  CR6   0   0.354   -4.0244  33.3431   -8.0000
 OWP  C09  C  CH3   0  -0.439   -2.4129  32.6342   -9.5814
 OWP  C10  C  CR6   0   0.209   -5.0954  34.2033   -7.7034
 OWP  C12  C  CH3   0  -0.411   -6.4527  34.6086   -9.5661
 OWP  C13  C  CR6   0   0.073   -5.7275  34.1421   -6.4621
 OWP  C14  C  C1    0  -0.221   -6.8369  35.0513   -6.1798
 OWP  C15  C  C1    0  -0.408   -7.6929  34.9296   -5.1597
 OWP  C16  C  C     0   0.568   -8.7658  35.9311   -4.9729
 OWP  C19  C  C     0  -0.333   -9.3081  34.9192   -1.7493
 OWP  C20  C  CR16  0  -0.161  -10.7143  36.6346   -3.6535
 OWP  C21  C  CH2   0  -0.508  -12.0128  36.0477   -4.2537
 OWP  C22  C  CR6   0   0.120  -13.1706  37.0021   -4.2170
 OWP  C24  C  CR66  0   0.121  -10.8101  36.8916   -2.1672
 OWP  C25  C  CR66  0   0.009  -10.1680  36.0543   -1.2572
 OWP  C26  C  CR16  0  -0.286  -10.2774  36.3068    0.1079
 OWP  C27  C  CR16  0  -0.259  -11.0156  37.3822    0.5734
 OWP  C28  C  CR16  0  -0.259  -11.6416  38.2290   -0.3335
 OWP  C29  C  CR16  0  -0.272  -11.5350  37.9839   -1.6926
 OWP  C31  C  CR16  0  -0.397   -5.2618  33.2234   -5.5118
 OWP  C32  C  CR16  0  -0.062   -5.3481  29.6956   -5.8672
 OWP  C34  C  CR6   0   0.526   -5.5661  27.5950   -5.0835
 OWP  C38  C  CR16  0  -0.290  -14.2091  36.8487   -3.3035
 OWP  C39  C  CR16  0  -0.300  -13.2042  38.0894   -5.0886
 OWP  C40  C  CR16  0  -0.242  -15.2559  37.7605   -3.2570
 OWP  C41  C  CR16  0  -0.242  -14.2451  39.0051   -5.0432
 OWP  C42  C  CR16  0  -0.270  -15.2757  38.8434   -4.1249
 OWP  N01  N  NH2   0  -0.835   -3.2008  29.1386   -3.0304
 OWP  N17  N  NR6   0  -0.378   -9.6057  35.7350   -3.9215
 OWP  N18  N  NR16  0  -0.461   -9.5220  34.5909   -3.1444
 OWP  N33  N  N     0  -0.488   -5.9396  28.5059   -5.9794
 OWP  N35  N  NH2   0  -0.824   -6.1828  26.3889   -5.1320
 OWP  N36  N  N     0  -0.507   -4.6639  27.7688   -4.1186
 OWP  O08  O  O2    0  -0.463   -3.4875  33.4801   -9.2231
 OWP  O11  O  O2    0  -0.480   -5.4901  35.1024   -8.6416
 OWP  O30  O  O     0  -0.495   -8.8974  36.9004   -5.7104
 OWP  H1   H  HCH2  0   0.263   -2.6611  31.2510   -4.8605
 OWP  H2   H  HCH2  0   0.265   -3.9326  31.7585   -3.7751
 OWP  H3   H  HCR6  0   0.283   -2.7693  31.7621   -7.2478
 OWP  H4   H  HCH3  0   0.262   -2.1393  32.8982  -10.5996
 OWP  H5   H  HCH3  0   0.230   -1.5451  32.7818   -8.9333
 OWP  H6   H  HCH3  0   0.230   -2.6978  31.5793   -9.5547
 OWP  H7   H  HCH3  0   0.242   -6.6318  35.3973  -10.2939
 OWP  H8   H  HCH3  0   0.229   -6.0945  33.7201  -10.0904
 OWP  H9   H  HCH3  0   0.223   -7.3958  34.3672   -9.0684
 OWP  H10  H  H     0   0.263   -6.9651  35.8817   -6.8644
 OWP  H11  H  H     0   0.279   -7.6366  34.1081   -4.4615
 OWP  H12  H  H     0   0.261   -9.4915  34.0147   -1.1674
 OWP  H13  H  HCR6  0   0.282  -10.4993  37.5767   -4.1582
 OWP  H14  H  HCH2  0   0.246  -12.2755  35.1257   -3.7289
 OWP  H15  H  HCH2  0   0.266  -11.7983  35.7765   -5.2907
 OWP  H16  H  HCR6  0   0.249   -9.7730  35.6535    0.8109
 OWP  H17  H  HCR6  0   0.254  -11.0957  37.5662    1.6371
 OWP  H18  H  HCR6  0   0.253  -12.2050  39.0837    0.0178
 OWP  H19  H  HCR6  0   0.251  -12.0128  38.6572   -2.3931
 OWP  H20  H  HCR6  0   0.247   -5.7225  33.1828   -4.5328
 OWP  H21  H  HCR6  0   0.249   -5.6569  30.4398   -6.5942
 OWP  H22  H  HCR6  0   0.246  -14.1934  36.0132   -2.6140
 OWP  H23  H  HCR6  0   0.247  -12.4071  38.2222   -5.8121
 OWP  H24  H  HCR6  0   0.253  -16.0548  37.6255   -2.5391
 OWP  H25  H  HCR6  0   0.254  -14.2547  39.8440   -5.7272
 OWP  H26  H  HCR6  0   0.254  -16.0897  39.5557   -4.0891
 OWP  H27  H  HNH2  0   0.394   -2.9083  28.3366   -2.4990
 OWP  H28  H  HNH2  0   0.413   -2.5980  29.9414   -3.0038
 OWP  H29  H  HNH2  0   0.387   -6.6724  26.1479   -5.9760
 OWP  H30  H  HNH2  0   0.387   -5.7722  25.6266   -4.6216
 OWP  H31  H  H     0   0.257   -8.2534  35.1740   -1.6076
 OWP  H32  H  HNR6  0   0.379  -10.3641  34.0384   -3.2634

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
 OWP  C12  O11  single    1.423  0.020  1.423
 OWP  C09  O08  single    1.414  0.020  1.414
 OWP  O08  C07  single    1.343  0.020  1.343
 OWP  O11  C10  single    1.358  0.020  1.358
 OWP  C07  C10  aromatic  1.405  0.020  1.405
 OWP  C07  C06  aromatic  1.387  0.020  1.387
 OWP  C10  C13  aromatic  1.394  0.020  1.394
 OWP  C06  C05  aromatic  1.396  0.020  1.396
 OWP  C13  C14  single    1.462  0.020  1.462
 OWP  C13  C31  aromatic  1.401  0.020  1.401
 OWP  C14  C15  double    1.337  0.020  1.337
 OWP  C05  C31  aromatic  1.380  0.020  1.380
 OWP  C05  C04  single    1.503  0.020  1.503
 OWP  C32  N33  aromatic  1.333  0.020  1.333
 OWP  C32  C03  aromatic  1.375  0.020  1.375
 OWP  O30  C16  double    1.225  0.020  1.225
 OWP  N33  C34  aromatic  1.331  0.020  1.331
 OWP  C15  C16  single    1.480  0.020  1.480
 OWP  C04  C03  single    1.507  0.020  1.507
 OWP  C16  N17  single    1.360  0.020  1.360
 OWP  C03  C02  aromatic  1.417  0.020  1.417
 OWP  C34  N35  single    1.355  0.020  1.355
 OWP  C34  N36  aromatic  1.332  0.020  1.332
 OWP  C39  C41  aromatic  1.387  0.020  1.387
 OWP  C39  C22  aromatic  1.394  0.020  1.394
 OWP  C21  C22  single    1.501  0.020  1.501
 OWP  C21  C20  single    1.546  0.020  1.546
 OWP  C41  C42  aromatic  1.390  0.020  1.390
 OWP  C22  C38  aromatic  1.392  0.020  1.392
 OWP  C02  N36  aromatic  1.329  0.020  1.329
 OWP  C02  N01  single    1.346  0.020  1.346
 OWP  N17  C20  single    1.453  0.020  1.453
 OWP  N17  N18  single    1.386  0.020  1.386
 OWP  C20  C24  single    1.511  0.020  1.511
 OWP  C42  C40  aromatic  1.388  0.020  1.388
 OWP  C38  C40  aromatic  1.389  0.020  1.389
 OWP  N18  C19  single    1.449  0.020  1.449
 OWP  C24  C29  aromatic  1.394  0.020  1.394
 OWP  C24  C25  aromatic  1.393  0.020  1.393
 OWP  C29  C28  aromatic  1.385  0.020  1.385
 OWP  C19  C25  single    1.507  0.020  1.507
 OWP  C25  C26  aromatic  1.393  0.020  1.393
 OWP  C28  C27  aromatic  1.390  0.020  1.390
 OWP  C26  C27  aromatic  1.385  0.020  1.385
 OWP  C04  H1   single    0.970  0.020  1.090
 OWP  C04  H2   single    0.970  0.020  1.090
 OWP  C06  H3   single    0.930  0.020  1.080
 OWP  C09  H4   single    0.970  0.020  1.090
 OWP  C09  H5   single    0.970  0.020  1.090
 OWP  C09  H6   single    0.970  0.020  1.090
 OWP  C12  H7   single    0.970  0.020  1.090
 OWP  C12  H8   single    0.970  0.020  1.090
 OWP  C12  H9   single    0.970  0.020  1.090
 OWP  C14  H10  single    0.930  0.020  1.080
 OWP  C15  H11  single    0.930  0.020  1.080
 OWP  C19  H12  single    0.970  0.020  1.090
 OWP  C20  H13  single    0.970  0.020  1.090
 OWP  C21  H14  single    0.970  0.020  1.090
 OWP  C21  H15  single    0.970  0.020  1.090
 OWP  C26  H16  single    0.930  0.020  1.080
 OWP  C27  H17  single    0.930  0.020  1.080
 OWP  C28  H18  single    0.930  0.020  1.080
 OWP  C29  H19  single    0.930  0.020  1.080
 OWP  C31  H20  single    0.930  0.020  1.080
 OWP  C32  H21  single    0.930  0.020  1.080
 OWP  C38  H22  single    0.930  0.020  1.080
 OWP  C39  H23  single    0.930  0.020  1.080
 OWP  C40  H24  single    0.930  0.020  1.080
 OWP  C41  H25  single    0.930  0.020  1.080
 OWP  C42  H26  single    0.930  0.020  1.080
 OWP  N01  H27  single    0.890  0.020  1.040
 OWP  N01  H28  single    0.890  0.020  1.040
 OWP  N35  H29  single    0.890  0.020  1.040
 OWP  N35  H30  single    0.890  0.020  1.040
 OWP  C19  H31  single    0.970  0.020  1.090
 OWP  N18  H32  single    0.890  0.020  1.040

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
 OWP  N36  C02  N01  116.98  3.000
 OWP  N01  C02  C03  121.12  3.000
 OWP  N36  C02  C03  121.88  3.000
 OWP  C32  C03  C04  124.89  3.000
 OWP  C04  C03  C02  120.66  3.000
 OWP  C32  C03  C02  114.44  3.000
 OWP  H2   C04  H1   105.78  3.000
 OWP  H2   C04  C05  109.04  3.000
 OWP  H1   C04  C05  109.07  3.000
 OWP  H2   C04  C03  109.29  3.000
 OWP  H1   C04  C03  109.53  3.000
 OWP  C05  C04  C03  113.82  3.000
 OWP  C31  C05  C06  119.57  3.000
 OWP  C31  C05  C04  120.65  3.000
 OWP  C06  C05  C04  119.77  3.000
 OWP  H3   C06  C07  120.94  3.000
 OWP  H3   C06  C05  118.56  3.000
 OWP  C07  C06  C05  120.50  3.000
 OWP  O08  C07  C10  115.75  3.000
 OWP  C10  C07  C06  119.50  3.000
 OWP  O08  C07  C06  124.75  3.000
 OWP  H6   C09  H5   108.83  3.000
 OWP  H6   C09  H4   108.84  3.000
 OWP  H5   C09  H4   108.83  3.000
 OWP  H6   C09  O08  111.91  3.000
 OWP  H5   C09  O08  111.86  3.000
 OWP  H4   C09  O08  106.47  3.000
 OWP  O11  C10  C13  120.82  3.000
 OWP  C13  C10  C07  120.43  3.000
 OWP  O11  C10  C07  118.75  3.000
 OWP  H9   C12  H8   108.78  3.000
 OWP  H9   C12  H7   108.82  3.000
 OWP  H8   C12  H7   108.82  3.000
 OWP  H9   C12  O11  111.37  3.000
 OWP  H8   C12  O11  111.86  3.000
 OWP  H7   C12  O11  107.11  3.000
 OWP  C31  C13  C14  121.94  3.000
 OWP  C31  C13  C10  118.80  3.000
 OWP  C14  C13  C10  119.25  3.000
 OWP  H10  C14  C15  118.42  3.000
 OWP  H10  C14  C13  116.38  3.000
 OWP  C15  C14  C13  125.20  3.000
 OWP  H11  C15  C16  118.12  3.000
 OWP  H11  C15  C14  121.96  3.000
 OWP  C16  C15  C14  119.92  3.000
 OWP  O30  C16  N17  120.88  3.000
 OWP  N17  C16  C15  116.60  3.000
 OWP  O30  C16  C15  122.51  3.000
 OWP  H31  C19  H12  106.62  3.000
 OWP  H31  C19  N18  108.65  3.000
 OWP  H12  C19  N18  107.51  3.000
 OWP  H31  C19  C25  109.41  3.000
 OWP  H12  C19  C25  110.75  3.000
 OWP  N18  C19  C25  113.64  3.000
 OWP  H13  C20  N17  107.42  3.000
 OWP  H13  C20  C24  108.71  3.000
 OWP  N17  C20  C24  109.58  3.000
 OWP  H13  C20  C21  108.30  3.000
 OWP  C24  C20  C21  113.14  3.000
 OWP  N17  C20  C21  109.52  3.000
 OWP  H15  C21  H14  107.06  3.000
 OWP  H15  C21  C22  109.41  3.000
 OWP  H14  C21  C22  109.83  3.000
 OWP  H15  C21  C20  107.31  3.000
 OWP  H14  C21  C20  109.62  3.000
 OWP  C22  C21  C20  113.39  3.000
 OWP  C39  C22  C38  118.58  3.000
 OWP  C38  C22  C21  121.44  3.000
 OWP  C39  C22  C21  119.95  3.000
 OWP  C29  C24  C25  119.21  3.000
 OWP  C25  C24  C20  120.72  3.000
 OWP  C29  C24  C20  120.06  3.000
 OWP  C26  C25  C24  119.67  3.000
 OWP  C26  C25  C19  120.11  3.000
 OWP  C24  C25  C19  120.16  3.000
 OWP  H16  C26  C27  119.86  3.000
 OWP  H16  C26  C25  119.32  3.000
 OWP  C27  C26  C25  120.81  3.000
 OWP  H17  C27  C28  120.29  3.000
 OWP  H17  C27  C26  120.12  3.000
 OWP  C28  C27  C26  119.59  3.000
 OWP  H18  C28  C29  119.88  3.000
 OWP  H18  C28  C27  120.26  3.000
 OWP  C29  C28  C27  119.86  3.000
 OWP  H19  C29  C28  119.40  3.000
 OWP  H19  C29  C24  119.76  3.000
 OWP  C28  C29  C24  120.84  3.000
 OWP  H20  C31  C13  119.75  3.000
 OWP  H20  C31  C05  119.06  3.000
 OWP  C13  C31  C05  121.18  3.000
 OWP  H21  C32  N33  115.42  3.000
 OWP  H21  C32  C03  119.78  3.000
 OWP  N33  C32  C03  124.80  3.000
 OWP  N36  C34  N35  116.74  3.000
 OWP  N36  C34  N33  126.03  3.000
 OWP  N35  C34  N33  117.21  3.000
 OWP  H22  C38  C40  119.73  3.000
 OWP  H22  C38  C22  119.47  3.000
 OWP  C40  C38  C22  120.81  3.000
 OWP  H23  C39  C41  119.51  3.000
 OWP  H23  C39  C22  119.66  3.000
 OWP  C41  C39  C22  120.83  3.000
 OWP  H24  C40  C42  120.10  3.000
 OWP  H24  C40  C38  119.77  3.000
 OWP  C42  C40  C38  120.13  3.000
 OWP  H25  C41  C42  120.08  3.000
 OWP  H25  C41  C39  119.84  3.000
 OWP  C42  C41  C39  120.09  3.000
 OWP  H26  C42  C41  120.20  3.000
 OWP  H26  C42  C40  120.24  3.000
 OWP  C41  C42  C40  119.57  3.000
 OWP  H28  N01  H27  116.68  3.000
 OWP  H28  N01  C02  121.29  3.000
 OWP  H27  N01  C02  118.62  3.000
 OWP  N18  N17  C20  117.00  3.000
 OWP  N18  N17  C16  121.03  3.000
 OWP  C20  N17  C16  121.64  3.000
 OWP  H32  N18  N17  109.51  3.000
 OWP  H32  N18  C19  111.03  3.000
 OWP  N17  N18  C19  111.21  3.000
 OWP  C34  N33  C32  115.43  3.000
 OWP  H30  N35  H29  116.33  3.000
 OWP  H30  N35  C34  118.09  3.000
 OWP  H29  N35  C34  117.71  3.000
 OWP  C34  N36  C02  117.41  3.000
 OWP  C09  O08  C07  118.27  3.000
 OWP  C12  O11  C10  114.56  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
 OWP  CONST_01  N33  C32  C03  C02     0.00   0.0  0
 OWP  CONST_02  N33  C34  N36  C02     0.00   0.0  0
 OWP  CONST_03  C34  N33  C32  C03     0.00   0.0  0
 OWP  CONST_04  C34  N36  C02  C03     0.00   0.0  0
 OWP  CONST_05  C10  C07  C06  C05     0.00   0.0  0
 OWP  CONST_06  C10  C13  C31  C05     0.00   0.0  0
 OWP  CONST_07  C13  C10  C07  C06     0.00   0.0  0
 OWP  CONST_08  C13  C31  C05  C06     0.00   0.0  0
 OWP  CONST_09  C31  C13  C10  C07     0.00   0.0  0
 OWP  CONST_10  C31  C05  C06  C07     0.00   0.0  0
 OWP  CONST_11  C42  C41  C39  C22     0.00   0.0  0
 OWP  CONST_12  C42  C40  C38  C22     0.00   0.0  0
 OWP  CONST_13  C27  C28  C29  C24     0.00   0.0  0
 OWP  CONST_14  C27  C26  C25  C24     0.00   0.0  0
 OWP  CONST_15  C28  C29  C24  C25     0.00   0.0  0
 OWP  CONST_16  C28  C27  C26  C25     0.00   0.0  0
 OWP  CONST_17  C29  C24  C25  C26     0.00   0.0  0
 OWP  CONST_18  C29  C28  C27  C26     0.00   0.0  0
 OWP  CONST_19  N36  C34  N33  C32     0.00   0.0  0
 OWP  CONST_20  N36  C02  C03  C32     0.00   0.0  0
 OWP  CONST_21  C41  C39  C22  C38     0.00   0.0  0
 OWP  CONST_22  C41  C42  C40  C38     0.00   0.0  0
 OWP  CONST_23  C40  C42  C41  C39     0.00   0.0  0
 OWP  CONST_24  C40  C38  C22  C39     0.00   0.0  0
 OWP  CONST_25  N35  C34  N36  C02   180.00   0.0  0
 OWP  CONST_26  C07  C06  C05  C04   180.00   0.0  0
 OWP  CONST_27  C13  C31  C05  C04   180.00   0.0  0
 OWP  CONST_28  N33  C32  C03  C04   180.00   0.0  0
 OWP  CONST_29  N36  C02  C03  C04   180.00   0.0  0
 OWP  CONST_30  O08  C07  C06  C05   180.00   0.0  0
 OWP  CONST_31  C14  C13  C31  C05   180.00   0.0  0
 OWP  CONST_32  O11  C10  C07  C06   180.00   0.0  0
 OWP  CONST_33  C14  C13  C10  C07   180.00   0.0  0
 OWP  CONST_34  O08  C07  C10  C13   180.00   0.0  0
 OWP  CONST_35  C41  C39  C22  C21   180.00   0.0  0
 OWP  CONST_36  C40  C38  C22  C21   180.00   0.0  0
 OWP  CONST_37  O11  C10  C13  C31   180.00   0.0  0
 OWP  CONST_38  N35  C34  N33  C32   180.00   0.0  0
 OWP  CONST_39  N01  C02  C03  C32   180.00   0.0  0
 OWP  CONST_40  N01  C02  N36  C34   180.00   0.0  0
 OWP  CONST_41  H21  C32  C03  C02   180.00   0.0  0
 OWP  CONST_42  H20  C31  C05  C06   180.00   0.0  0
 OWP  CONST_43  H3   C06  C07  C10   180.00   0.0  0
 OWP  CONST_44  H16  C26  C25  C19     0.00   0.0  0
 OWP  CONST_45  H19  C29  C24  C20     0.00   0.0  0
 OWP  CONST_46  H25  C41  C39  C22   180.00   0.0  0
 OWP  CONST_47  H24  C40  C38  C22   180.00   0.0  0
 OWP  CONST_48  H18  C28  C29  C24   180.00   0.0  0
 OWP  CONST_49  H17  C27  C26  C25   180.00   0.0  0
 OWP  CONST_50  H23  C39  C22  C38   180.00   0.0  0
 OWP  CONST_51  H26  C42  C40  C38   180.00   0.0  0
 OWP  CONST_52  H22  C38  C22  C39   180.00   0.0  0
 OWP  CONST_53  C20  N17  C16  C15   180.00   0.0  0
 OWP  CONST_54  N18  N17  C16  C15     0.00   0.0  0
 OWP  CONST_55  O30  C16  N17  C20     0.00   0.0  0
 OWP  CONST_56  O30  C16  N17  N18   180.00   0.0  0
 OWP  CONST_57  H27  N01  C02  C03   180.00   0.0  0
 OWP  CONST_58  H28  N01  C02  C03     0.00   0.0  0
 OWP  CONST_60  H30  N35  C34  N33   180.00   0.0  0
 OWP  Var_01    C20  N17  N18  C19   -63.59  30.0  1
 OWP  Var_02    N18  C19  C25  C24   -15.84  30.0  1
 OWP  Var_03    N17  N18  C19  C25    43.61  30.0  1
 OWP  Var_04    C05  C04  C03  C02  -179.40  30.0  3
 OWP  Var_05    C06  C05  C04  C03   -86.51  30.0  2
 OWP  Var_06    C39  C22  C21  C20    73.08  30.0  2
 OWP  Var_07    C10  C07  O08  C09  -179.54  30.0  2
 OWP  Var_08    C15  C14  C13  C10   165.96  30.0  2
 OWP  Var_09    C13  C10  O11  C12   -93.19  30.0  2
 OWP  Var_10    C16  C15  C14  C13   179.16   0.0  2
 OWP  Var_11    N17  C16  C15  C14   179.41  30.0  2
 OWP  Var_12    H4   C09  O08  C07   179.35  30.0  3
 OWP  Var_13    H7   C12  O11  C10  -176.38  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
 OWP  chir_01  C20  C21  N17  C24  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
 OWP  plan-1  C04  0.020
 OWP  plan-1  C05  0.020
 OWP  plan-1  C06  0.020
 OWP  plan-1  C07  0.020
 OWP  plan-1  C10  0.020
 OWP  plan-1  C13  0.020
 OWP  plan-1  C14  0.020
 OWP  plan-1  C31  0.020
 OWP  plan-1  O08  0.020
 OWP  plan-1  O11  0.020
 OWP  plan-1  H3   0.020
 OWP  plan-1  H20  0.020
 OWP  plan-2  C13  0.020
 OWP  plan-2  C14  0.020
 OWP  plan-2  C15  0.020
 OWP  plan-2  C16  0.020
 OWP  plan-2  H10  0.020
 OWP  plan-2  H11  0.020
 OWP  plan-3  C02  0.020
 OWP  plan-3  C03  0.020
 OWP  plan-3  C04  0.020
 OWP  plan-3  C32  0.020
 OWP  plan-3  C34  0.020
 OWP  plan-3  N01  0.020
 OWP  plan-3  N33  0.020
 OWP  plan-3  N35  0.020
 OWP  plan-3  N36  0.020
 OWP  plan-3  H21  0.020
 OWP  plan-4  C19  0.020
 OWP  plan-4  C20  0.020
 OWP  plan-4  C24  0.020
 OWP  plan-4  C25  0.020
 OWP  plan-4  C26  0.020
 OWP  plan-4  C27  0.020
 OWP  plan-4  C28  0.020
 OWP  plan-4  C29  0.020
 OWP  plan-4  H16  0.020
 OWP  plan-4  H17  0.020
 OWP  plan-4  H18  0.020
 OWP  plan-4  H19  0.020
 OWP  plan-5  C21  0.020
 OWP  plan-5  C22  0.020
 OWP  plan-5  C38  0.020
 OWP  plan-5  C39  0.020
 OWP  plan-5  C40  0.020
 OWP  plan-5  C41  0.020
 OWP  plan-5  C42  0.020
 OWP  plan-5  H22  0.020
 OWP  plan-5  H23  0.020
 OWP  plan-5  H24  0.020
 OWP  plan-5  H25  0.020
 OWP  plan-5  H26  0.020
 OWP  plan-6  C15  0.020
 OWP  plan-6  C16  0.020
 OWP  plan-6  C20  0.020
 OWP  plan-6  N17  0.020
 OWP  plan-6  N18  0.020
 OWP  plan-6  O30  0.020
 OWP  plan-7  C02  0.020
 OWP  plan-7  N01  0.020
 OWP  plan-7  H27  0.020
 OWP  plan-7  H28  0.020
 OWP  plan-8  C34  0.020
 OWP  plan-8  N35  0.020
 OWP  plan-8  H29  0.020
 OWP  plan-8  H30  0.020

