# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 00:38:10 2021
#   Inital geometry file: a 186 line input string
#   Ligand name: (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(3,5-dimethylphenyl)phthalazin-2(1H)-yl]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)N3N=Cc4ccccc4[C@@H]3c5cc(C)cc(C)c5)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
 OWJ  OWJ  (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(3,5-dimethylphenyl)phthalazin-2(1H)-yl]prop-2-en-1-one  ligand  73  41  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OWJ
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
 OWJ  C29  C  CH3   0  -0.439   -2.0900  32.7113  -8.5732
 OWJ  C30  C  CR16  0  -0.429   -3.8247  32.2454  -6.4189
 OWJ  C31  C  CR6   0   0.121   -4.7189  32.0492  -5.3686
 OWJ  C32  C  CH2   0  -0.583   -4.6144  30.8159  -4.5166
 OWJ  C34  C  CR16  0  -0.061   -6.0897  29.6436  -6.2396
 OWJ  C39  C  CR6   0   0.472   -5.3471  28.3820  -4.4049
 OWJ  C02  C  C     0   0.567   -8.4279  37.0366  -5.7715
 OWJ  C05  C  CR16  0  -0.118   -8.5639  36.7913  -2.2835
 OWJ  C06  C  CR66  0   0.005   -9.7006  37.6009  -1.8910
 OWJ  C07  C  CR16  0  -0.306   -9.9625  37.9021  -0.5553
 OWJ  C08  C  CR16  0  -0.254  -11.0186  38.7356  -0.2300
 OWJ  C09  C  CR16  0  -0.243  -11.8075  39.2762  -1.2407
 OWJ  C10  C  CR16  0  -0.290  -11.5475  38.9754  -2.5704
 OWJ  C11  C  CR66  0   0.160  -10.4983  38.1299  -2.8989
 OWJ  C12  C  CR16  0  -0.256  -10.2529  37.7369  -4.3329
 OWJ  C13  C  CR6   0   0.221  -11.3398  36.8002  -4.8199
 OWJ  C14  C  CR16  0  -0.391  -12.2602  37.2406  -5.7628
 OWJ  C15  C  CR6   0   0.135  -13.2874  36.4121  -6.2004
 OWJ  C16  C  CH3   0  -0.724  -14.2644  36.8774  -7.2411
 OWJ  C17  C  CR16  0  -0.366  -13.3705  35.1247  -5.6741
 OWJ  C18  C  CR6   0   0.135  -12.4596  34.6599  -4.7310
 OWJ  C19  C  CH3   0  -0.725  -12.5723  33.2748  -4.1626
 OWJ  C20  C  CR16  0  -0.369  -11.4432  35.5133  -4.3083
 OWJ  C21  C  C1    0  -0.385   -7.2021  36.2596  -6.0667
 OWJ  C23  C  CR6   0   0.098   -5.8584  34.1155  -5.9620
 OWJ  C24  C  CR6   0   0.202   -4.9610  34.2957  -7.0150
 OWJ  C26  C  CH3   0  -0.419   -5.7751  35.1484  -9.0337
 OWJ  C27  C  CR6   0   0.361   -3.9407  33.3577  -7.2422
 OWJ  C33  C  CR6   0  -0.072   -5.3549  29.6288  -5.0777
 OWJ  C36  C  CR6   0   0.526   -6.6897  27.4849  -6.0076
 OWJ  C41  C  CR16  0  -0.405   -5.7172  32.9787  -5.1521
 OWJ  N03  N  NR6   0  -0.366   -8.9251  37.1234  -4.4941
 OWJ  N04  N  N     0  -0.204   -8.1959  36.5967  -3.4870
 OWJ  N35  N  N     0  -0.488   -6.7611  28.6009  -6.7296
 OWJ  N37  N  NH2   0  -0.824   -7.4000  26.4157  -6.4433
 OWJ  N38  N  N     0  -0.506   -6.0081  27.3288  -4.8731
 OWJ  O01  O  O     0  -0.466   -9.0003  37.6094  -6.6839
 OWJ  O28  O  O2    0  -0.464   -3.1260  33.6265  -8.2759
 OWJ  H1   H  HCH3  0   0.262   -1.5703  33.1067  -9.4421
 OWJ  H2   H  HCH3  0   0.230   -1.3784  32.6184  -7.7488
 OWJ  H3   H  HCH3  0   0.230   -2.4790  31.7193  -8.8159
 OWJ  H4   H  HCR6  0   0.282   -3.0442  31.5133  -6.5823
 OWJ  H5   H  HCH2  0   0.262   -3.5556  30.5641  -4.3889
 OWJ  H6   H  HCH2  0   0.266   -4.9918  31.0386  -3.5129
 OWJ  H7   H  HCR6  0   0.251   -6.1494  30.5556  -6.8253
 OWJ  H8   H  HCR6  0   0.279   -7.9339  36.3480  -1.5209
 OWJ  H9   H  HCR6  0   0.263   -9.3307  37.4884   0.2215
 OWJ  H10  H  HCR6  0   0.265  -11.2265  38.9700   0.8053
 OWJ  H11  H  HCR6  0   0.266  -12.6312  39.9323  -0.9919
 OWJ  H12  H  HCR6  0   0.259  -12.1729  39.3926  -3.3505
 OWJ  H13  H  HCR6  0   0.302  -10.2731  38.6383  -4.9483
 OWJ  H14  H  HCR6  0   0.241  -12.1724  38.2447  -6.1633
 OWJ  H15  H  HCH3  0   0.248  -14.0042  36.4829  -8.2253
 OWJ  H16  H  HCH3  0   0.244  -15.2770  36.5413  -7.0179
 OWJ  H17  H  HCH3  0   0.243  -14.2783  37.9638  -7.3188
 OWJ  H18  H  HCR6  0   0.240  -14.1639  34.4658  -6.0117
 OWJ  H19  H  HCH3  0   0.245  -11.6375  32.7228  -4.2693
 OWJ  H20  H  HCH3  0   0.247  -12.8055  33.3047  -3.0969
 OWJ  H21  H  HCH3  0   0.244  -13.3561  32.7022  -4.6565
 OWJ  H22  H  HCR6  0   0.241  -10.7358  35.1585  -3.5654
 OWJ  H23  H  H     0   0.288   -6.5860  36.7253  -6.8219
 OWJ  H24  H  H     0   0.258   -7.6163  34.6157  -4.8643
 OWJ  H25  H  HCH3  0   0.242   -5.7610  36.0787  -9.5980
 OWJ  H26  H  HCH3  0   0.235   -5.3276  34.3606  -9.6431
 OWJ  H27  H  HCH3  0   0.224   -6.8128  34.8828  -8.8175
 OWJ  H28  H  HCR6  0   0.253   -6.4154  32.8329  -4.3359
 OWJ  H29  H  HNH2  0   0.387   -7.7235  26.4258  -7.3952
 OWJ  H30  H  HNH2  0   0.387   -7.1734  25.5135  -6.0622
 OWJ  H31  H  HNH2  0   0.394   -4.5903  27.2929  -2.8705
 OWJ  H32  H  HNH2  0   0.410   -4.0051  28.8934  -2.9393
 OWJ  O25  O  O2    0  -0.486   -5.0356  35.3741  -7.8373
 OWJ  C22  C  C1    0  -0.222   -6.9470  35.0294  -5.6098
 OWJ  N40  N  NH2   0  -0.832   -4.6906  28.2235  -3.2395

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
 OWJ  C26  O25  single    1.425  0.020  1.425
 OWJ  C29  O28  single    1.414  0.020  1.414
 OWJ  O28  C27  single    1.343  0.020  1.343
 OWJ  O25  C24  single    1.358  0.020  1.358
 OWJ  C16  C15  single    1.501  0.020  1.501
 OWJ  C27  C24  aromatic  1.404  0.020  1.404
 OWJ  C27  C30  aromatic  1.389  0.020  1.389
 OWJ  C24  C23  aromatic  1.395  0.020  1.395
 OWJ  C30  C31  aromatic  1.393  0.020  1.393
 OWJ  C15  C14  aromatic  1.390  0.020  1.390
 OWJ  C15  C17  aromatic  1.393  0.020  1.393
 OWJ  C23  C22  single    1.464  0.020  1.464
 OWJ  C23  C41  aromatic  1.403  0.020  1.403
 OWJ  C14  C13  aromatic  1.389  0.020  1.389
 OWJ  C22  C21  double    1.337  0.020  1.337
 OWJ  C31  C41  aromatic  1.381  0.020  1.381
 OWJ  C31  C32  single    1.503  0.020  1.503
 OWJ  O01  C02  double    1.220  0.020  1.220
 OWJ  C34  N35  aromatic  1.333  0.020  1.333
 OWJ  C34  C33  aromatic  1.375  0.020  1.375
 OWJ  C17  C18  aromatic  1.391  0.020  1.391
 OWJ  N35  C36  aromatic  1.331  0.020  1.331
 OWJ  C21  C02  single    1.481  0.020  1.481
 OWJ  C02  N03  single    1.373  0.020  1.373
 OWJ  C32  C33  single    1.507  0.020  1.507
 OWJ  C33  C39  aromatic  1.417  0.020  1.417
 OWJ  C36  N37  single    1.356  0.020  1.356
 OWJ  C36  N38  aromatic  1.333  0.020  1.333
 OWJ  C13  C12  single    1.515  0.020  1.515
 OWJ  C13  C20  aromatic  1.389  0.020  1.389
 OWJ  C18  C20  aromatic  1.393  0.020  1.393
 OWJ  C18  C19  single    1.501  0.020  1.501
 OWJ  N03  C12  single    1.472  0.020  1.472
 OWJ  N03  N04  single    1.350  0.020  1.350
 OWJ  C39  N38  aromatic  1.329  0.020  1.329
 OWJ  C39  N40  single    1.347  0.020  1.347
 OWJ  C12  C11  single    1.507  0.020  1.507
 OWJ  N04  C05  double    1.273  0.020  1.273
 OWJ  C11  C10  aromatic  1.387  0.020  1.387
 OWJ  C11  C06  aromatic  1.390  0.020  1.390
 OWJ  C05  C06  single    1.450  0.020  1.450
 OWJ  C10  C09  aromatic  1.388  0.020  1.388
 OWJ  C06  C07  aromatic  1.394  0.020  1.394
 OWJ  C09  C08  aromatic  1.391  0.020  1.391
 OWJ  C07  C08  aromatic  1.384  0.020  1.384
 OWJ  C29  H1   single    0.970  0.020  1.090
 OWJ  C29  H2   single    0.970  0.020  1.090
 OWJ  C29  H3   single    0.970  0.020  1.090
 OWJ  C30  H4   single    0.930  0.020  1.080
 OWJ  C32  H5   single    0.970  0.020  1.090
 OWJ  C32  H6   single    0.970  0.020  1.090
 OWJ  C34  H7   single    0.930  0.020  1.080
 OWJ  C05  H8   single    0.930  0.020  1.080
 OWJ  C07  H9   single    0.930  0.020  1.080
 OWJ  C08  H10  single    0.930  0.020  1.080
 OWJ  C09  H11  single    0.930  0.020  1.080
 OWJ  C10  H12  single    0.930  0.020  1.080
 OWJ  C12  H13  single    0.970  0.020  1.090
 OWJ  C14  H14  single    0.930  0.020  1.080
 OWJ  C16  H15  single    0.970  0.020  1.090
 OWJ  C16  H16  single    0.970  0.020  1.090
 OWJ  C16  H17  single    0.970  0.020  1.090
 OWJ  C17  H18  single    0.930  0.020  1.080
 OWJ  C19  H19  single    0.970  0.020  1.090
 OWJ  C19  H20  single    0.970  0.020  1.090
 OWJ  C19  H21  single    0.970  0.020  1.090
 OWJ  C20  H22  single    0.930  0.020  1.080
 OWJ  C21  H23  single    0.930  0.020  1.080
 OWJ  C22  H24  single    0.930  0.020  1.080
 OWJ  C26  H25  single    0.970  0.020  1.090
 OWJ  C26  H26  single    0.970  0.020  1.090
 OWJ  C26  H27  single    0.970  0.020  1.090
 OWJ  C41  H28  single    0.930  0.020  1.080
 OWJ  N37  H29  single    0.890  0.020  1.040
 OWJ  N37  H30  single    0.890  0.020  1.040
 OWJ  N40  H31  single    0.890  0.020  1.040
 OWJ  N40  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
 OWJ  H3   C29  H2   108.79  3.000
 OWJ  H3   C29  H1   108.84  3.000
 OWJ  H2   C29  H1   108.82  3.000
 OWJ  H3   C29  O28  111.93  3.000
 OWJ  H2   C29  O28  111.93  3.000
 OWJ  H1   C29  O28  106.44  3.000
 OWJ  H4   C30  C27  120.83  3.000
 OWJ  H4   C30  C31  118.77  3.000
 OWJ  C27  C30  C31  120.40  3.000
 OWJ  C41  C31  C32  120.91  3.000
 OWJ  C32  C31  C30  119.89  3.000
 OWJ  C41  C31  C30  119.16  3.000
 OWJ  H6   C32  H5   105.84  3.000
 OWJ  H6   C32  C33  109.39  3.000
 OWJ  H5   C32  C33  109.70  3.000
 OWJ  H6   C32  C31  109.19  3.000
 OWJ  H5   C32  C31  108.77  3.000
 OWJ  C33  C32  C31  113.65  3.000
 OWJ  H7   C34  N35  115.53  3.000
 OWJ  H7   C34  C33  119.63  3.000
 OWJ  N35  C34  C33  124.84  3.000
 OWJ  N40  C39  N38  117.00  3.000
 OWJ  N40  C39  C33  121.14  3.000
 OWJ  N38  C39  C33  121.84  3.000
 OWJ  O01  C02  N03  119.74  3.000
 OWJ  N03  C02  C21  121.21  3.000
 OWJ  O01  C02  C21  119.05  3.000
 OWJ  H8   C05  N04  115.75  3.000
 OWJ  H8   C05  C06  119.58  3.000
 OWJ  N04  C05  C06  124.60  3.000
 OWJ  C11  C06  C07  120.31  3.000
 OWJ  C07  C06  C05  121.83  3.000
 OWJ  C11  C06  C05  117.79  3.000
 OWJ  H9   C07  C08  120.43  3.000
 OWJ  H9   C07  C06  119.66  3.000
 OWJ  C08  C07  C06  119.91  3.000
 OWJ  H10  C08  C09  120.14  3.000
 OWJ  H10  C08  C07  120.13  3.000
 OWJ  C09  C08  C07  119.73  3.000
 OWJ  H11  C09  C10  119.62  3.000
 OWJ  H11  C09  C08  120.01  3.000
 OWJ  C10  C09  C08  120.37  3.000
 OWJ  H12  C10  C11  120.06  3.000
 OWJ  H12  C10  C09  119.89  3.000
 OWJ  C11  C10  C09  120.05  3.000
 OWJ  C12  C11  C10  120.49  3.000
 OWJ  C10  C11  C06  119.63  3.000
 OWJ  C12  C11  C06  119.82  3.000
 OWJ  H13  C12  N03  107.41  3.000
 OWJ  H13  C12  C13  108.42  3.000
 OWJ  N03  C12  C13  110.75  3.000
 OWJ  H13  C12  C11  108.55  3.000
 OWJ  N03  C12  C11  111.09  3.000
 OWJ  C13  C12  C11  110.50  3.000
 OWJ  C20  C13  C14  119.63  3.000
 OWJ  C20  C13  C12  120.53  3.000
 OWJ  C14  C13  C12  119.82  3.000
 OWJ  H14  C14  C15  119.69  3.000
 OWJ  H14  C14  C13  119.37  3.000
 OWJ  C15  C14  C13  120.94  3.000
 OWJ  C17  C15  C16  120.62  3.000
 OWJ  C17  C15  C14  118.41  3.000
 OWJ  C16  C15  C14  120.95  3.000
 OWJ  H17  C16  H16  108.08  3.000
 OWJ  H17  C16  H15  107.40  3.000
 OWJ  H16  C16  H15  107.13  3.000
 OWJ  H17  C16  C15  111.52  3.000
 OWJ  H16  C16  C15  111.53  3.000
 OWJ  H15  C16  C15  110.97  3.000
 OWJ  H18  C17  C18  119.13  3.000
 OWJ  H18  C17  C15  119.15  3.000
 OWJ  C18  C17  C15  121.72  3.000
 OWJ  C20  C18  C19  120.34  3.000
 OWJ  C19  C18  C17  121.05  3.000
 OWJ  C20  C18  C17  118.61  3.000
 OWJ  H21  C19  H20  107.66  3.000
 OWJ  H21  C19  H19  107.84  3.000
 OWJ  H20  C19  H19  107.01  3.000
 OWJ  H21  C19  C18  111.55  3.000
 OWJ  H20  C19  C18  111.13  3.000
 OWJ  H19  C19  C18  111.44  3.000
 OWJ  H22  C20  C18  118.88  3.000
 OWJ  H22  C20  C13  120.43  3.000
 OWJ  C18  C20  C13  120.69  3.000
 OWJ  H23  C21  C22  121.79  3.000
 OWJ  H23  C21  C02  112.66  3.000
 OWJ  C22  C21  C02  124.93  3.000
 OWJ  C41  C23  C24  118.40  3.000
 OWJ  C41  C23  C22  116.21  3.000
 OWJ  C24  C23  C22  125.38  3.000
 OWJ  O25  C24  C27  118.19  3.000
 OWJ  C27  C24  C23  120.20  3.000
 OWJ  O25  C24  C23  121.61  3.000
 OWJ  H27  C26  H26  108.92  3.000
 OWJ  H27  C26  H25  108.82  3.000
 OWJ  H26  C26  H25  108.79  3.000
 OWJ  H27  C26  O25  111.43  3.000
 OWJ  H26  C26  O25  111.73  3.000
 OWJ  H25  C26  O25  107.06  3.000
 OWJ  O28  C27  C24  115.55  3.000
 OWJ  C24  C27  C30  119.99  3.000
 OWJ  O28  C27  C30  124.46  3.000
 OWJ  C39  C33  C34  114.44  3.000
 OWJ  C39  C33  C32  120.90  3.000
 OWJ  C34  C33  C32  124.66  3.000
 OWJ  N38  C36  N37  116.70  3.000
 OWJ  N38  C36  N35  125.97  3.000
 OWJ  N37  C36  N35  117.31  3.000
 OWJ  H28  C41  C23  118.61  3.000
 OWJ  H28  C41  C31  119.55  3.000
 OWJ  C23  C41  C31  121.84  3.000
 OWJ  N04  N03  C12  124.62  3.000
 OWJ  N04  N03  C02  118.27  3.000
 OWJ  C12  N03  C02  117.06  3.000
 OWJ  N03  N04  C05  119.29  3.000
 OWJ  C36  N35  C34  115.42  3.000
 OWJ  H30  N37  H29  116.14  3.000
 OWJ  H30  N37  C36  117.90  3.000
 OWJ  H29  N37  C36  117.71  3.000
 OWJ  C36  N38  C39  117.49  3.000
 OWJ  C27  O28  C29  118.47  3.000
 OWJ  C26  O25  C24  114.28  3.000
 OWJ  H24  C22  C23  112.72  3.000
 OWJ  H24  C22  C21  117.93  3.000
 OWJ  C23  C22  C21  129.35  3.000
 OWJ  H32  N40  H31  116.06  3.000
 OWJ  H32  N40  C39  120.84  3.000
 OWJ  H31  N40  C39  118.34  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
 OWJ  CONST_01  C23  C24  C27  C30     0.00   0.0  0
 OWJ  CONST_02  C23  C41  C31  C30     0.00   0.0  0
 OWJ  CONST_03  C24  C27  C30  C31     0.00   0.0  0
 OWJ  CONST_04  C24  C23  C41  C31     0.00   0.0  0
 OWJ  CONST_05  N38  C36  N35  C34     0.00   0.0  0
 OWJ  CONST_06  N38  C39  C33  C34     0.00   0.0  0
 OWJ  CONST_07  N35  C34  C33  C39     0.00   0.0  0
 OWJ  CONST_08  N35  C36  N38  C39     0.00   0.0  0
 OWJ  CONST_09  C09  C10  C11  C06     0.00   0.0  0
 OWJ  CONST_10  C09  C08  C07  C06     0.00   0.0  0
 OWJ  CONST_11  C10  C11  C06  C07     0.00   0.0  0
 OWJ  CONST_12  C10  C09  C08  C07     0.00   0.0  0
 OWJ  CONST_13  C11  C10  C09  C08     0.00   0.0  0
 OWJ  CONST_14  C11  C06  C07  C08     0.00   0.0  0
 OWJ  CONST_15  C17  C15  C14  C13     0.00   0.0  0
 OWJ  CONST_16  C17  C18  C20  C13     0.00   0.0  0
 OWJ  CONST_17  C18  C17  C15  C14     0.00   0.0  0
 OWJ  CONST_18  C18  C20  C13  C14     0.00   0.0  0
 OWJ  CONST_19  C20  C13  C14  C15     0.00   0.0  0
 OWJ  CONST_20  C20  C18  C17  C15     0.00   0.0  0
 OWJ  CONST_21  C41  C23  C24  C27     0.00   0.0  0
 OWJ  CONST_22  C41  C31  C30  C27     0.00   0.0  0
 OWJ  CONST_23  C36  N35  C34  C33     0.00   0.0  0
 OWJ  CONST_24  C36  N38  C39  C33     0.00   0.0  0
 OWJ  CONST_25  C15  C14  C13  C12   180.00   0.0  0
 OWJ  CONST_26  C18  C20  C13  C12   180.00   0.0  0
 OWJ  CONST_27  O25  C24  C27  C30   180.00   0.0  0
 OWJ  CONST_28  O28  C27  C30  C31   180.00   0.0  0
 OWJ  CONST_29  C22  C23  C41  C31   180.00   0.0  0
 OWJ  CONST_30  C27  C30  C31  C32   180.00   0.0  0
 OWJ  CONST_31  C23  C41  C31  C32   180.00   0.0  0
 OWJ  CONST_32  N35  C34  C33  C32   180.00   0.0  0
 OWJ  CONST_33  N38  C39  C33  C32   180.00   0.0  0
 OWJ  CONST_34  N37  C36  N35  C34   180.00   0.0  0
 OWJ  CONST_35  N40  C39  C33  C34   180.00   0.0  0
 OWJ  CONST_36  N37  C36  N38  C39   180.00   0.0  0
 OWJ  CONST_37  C16  C15  C14  C13   180.00   0.0  0
 OWJ  CONST_38  C19  C18  C20  C13   180.00   0.0  0
 OWJ  CONST_39  C19  C18  C17  C15   180.00   0.0  0
 OWJ  CONST_40  C18  C17  C15  C16   180.00   0.0  0
 OWJ  CONST_41  C27  C24  C23  C22   180.00   0.0  0
 OWJ  CONST_42  O28  C27  C24  C23   180.00   0.0  0
 OWJ  CONST_43  N40  C39  N38  C36   180.00   0.0  0
 OWJ  CONST_44  O25  C24  C23  C41   180.00   0.0  0
 OWJ  CONST_45  H28  C41  C31  C30   180.00   0.0  0
 OWJ  CONST_46  H7   C34  C33  C39   180.00   0.0  0
 OWJ  CONST_47  H9   C07  C06  C05     0.00   0.0  0
 OWJ  CONST_48  H12  C10  C11  C06   180.00   0.0  0
 OWJ  CONST_49  H10  C08  C07  C06   180.00   0.0  0
 OWJ  CONST_50  H11  C09  C08  C07   180.00   0.0  0
 OWJ  CONST_51  H14  C14  C13  C12     0.00   0.0  0
 OWJ  CONST_52  H22  C20  C13  C12     0.00   0.0  0
 OWJ  CONST_53  H18  C17  C15  C14   180.00   0.0  0
 OWJ  CONST_54  H4   C30  C27  C24   180.00   0.0  0
 OWJ  CONST_55  O01  C02  N03  C12     0.00   0.0  0
 OWJ  CONST_56  C21  C02  N03  C12   180.00   0.0  0
 OWJ  CONST_57  N04  N03  C02  C21     0.00   0.0  0
 OWJ  CONST_58  O01  C02  N03  N04   180.00   0.0  0
 OWJ  CONST_59  H31  N40  C39  C33   180.00   0.0  0
 OWJ  CONST_63  C23  C22  C21  C02   180.00   0.0  0
 OWJ  CONST_64  H23  C21  C22  C23     0.00   0.0  0
 OWJ  CONST_65  H24  C22  C21  C02     0.00   0.0  0
 OWJ  Var_01    C12  N03  N04  C05   -10.39  30.0  1
 OWJ  Var_02    N04  C05  C06  C07  -172.47  30.0  1
 OWJ  Var_03    C33  C32  C31  C30   -86.07  30.0  2
 OWJ  Var_04    C34  C33  C32  C31    -1.34  30.0  2
 OWJ  Var_05    C24  C27  O28  C29  -179.00  30.0  2
 OWJ  Var_06    C24  C23  C22  C21    -9.87  30.0  1
 OWJ  Var_07    C27  C24  O25  C26    85.81  30.0  2
 OWJ  Var_08    H15  C16  C15  C14    99.99  30.0  2
 OWJ  Var_09    H19  C19  C18  C17   126.60  30.0  2
 OWJ  Var_10    N03  C02  C21  C22    45.98  30.0  2
 OWJ  Var_11    H25  C26  O25  C24   179.93  30.0  3
 OWJ  Var_12    H1   C29  O28  C27   179.05  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
 OWJ  chir_01  C12  C13  N03  C11  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
 OWJ  plan-1  C32  0.020
 OWJ  plan-1  C34  0.020
 OWJ  plan-1  C39  0.020
 OWJ  plan-1  C33  0.020
 OWJ  plan-1  C36  0.020
 OWJ  plan-1  N35  0.020
 OWJ  plan-1  N37  0.020
 OWJ  plan-1  N38  0.020
 OWJ  plan-1  H7   0.020
 OWJ  plan-1  N40  0.020
 OWJ  plan-2  C02  0.020
 OWJ  plan-2  C21  0.020
 OWJ  plan-2  C23  0.020
 OWJ  plan-2  H23  0.020
 OWJ  plan-2  H24  0.020
 OWJ  plan-2  C22  0.020
 OWJ  plan-3  C12  0.020
 OWJ  plan-3  C13  0.020
 OWJ  plan-3  C14  0.020
 OWJ  plan-3  C15  0.020
 OWJ  plan-3  C16  0.020
 OWJ  plan-3  C17  0.020
 OWJ  plan-3  C18  0.020
 OWJ  plan-3  C19  0.020
 OWJ  plan-3  C20  0.020
 OWJ  plan-3  H14  0.020
 OWJ  plan-3  H18  0.020
 OWJ  plan-3  H22  0.020
 OWJ  plan-4  C05  0.020
 OWJ  plan-4  C06  0.020
 OWJ  plan-4  C07  0.020
 OWJ  plan-4  C08  0.020
 OWJ  plan-4  C09  0.020
 OWJ  plan-4  C10  0.020
 OWJ  plan-4  C11  0.020
 OWJ  plan-4  C12  0.020
 OWJ  plan-4  H9   0.020
 OWJ  plan-4  H10  0.020
 OWJ  plan-4  H11  0.020
 OWJ  plan-4  H12  0.020
 OWJ  plan-5  C30  0.020
 OWJ  plan-5  C31  0.020
 OWJ  plan-5  C32  0.020
 OWJ  plan-5  C23  0.020
 OWJ  plan-5  C24  0.020
 OWJ  plan-5  C27  0.020
 OWJ  plan-5  C41  0.020
 OWJ  plan-5  O28  0.020
 OWJ  plan-5  H4   0.020
 OWJ  plan-5  H28  0.020
 OWJ  plan-5  O25  0.020
 OWJ  plan-5  C22  0.020
 OWJ  plan-6  C02  0.020
 OWJ  plan-6  C12  0.020
 OWJ  plan-6  C21  0.020
 OWJ  plan-6  N03  0.020
 OWJ  plan-6  N04  0.020
 OWJ  plan-6  O01  0.020
 OWJ  plan-7  C36  0.020
 OWJ  plan-7  N37  0.020
 OWJ  plan-7  H29  0.020
 OWJ  plan-7  H30  0.020
 OWJ  plan-8  C39  0.020
 OWJ  plan-8  H31  0.020
 OWJ  plan-8  H32  0.020
 OWJ  plan-8  N40  0.020

