# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 19:24:12 2021
#   Inital geometry file: a 180 line input string
#   Ligand name: (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(4-methylphenyl)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]3c5ccc(C)cc5)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
 OWS  OWS  (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-(4-methylphenyl)phthalazin-2(1H)-yl]prop-2-en-1-one  ligand  70  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 PERFECT
;

data_comp_OWS
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
 OWS  C12  C  CR16  0  -0.258  -10.2708  37.1323   -3.6901
 OWS  C17  C  CH3   0  -0.723  -14.9626  35.7680   -6.8692
 OWS  C13  C  CR6   0   0.171  -11.4753  36.7616   -4.5295
 OWS  C15  C  CR16  0  -0.291  -13.1731  37.3823   -6.1276
 OWS  C16  C  CR6   0   0.086  -13.7609  36.1241   -6.0441
 OWS  C14  C  CR16  0  -0.297  -12.0418  37.6952   -5.3850
 OWS  C11  C  CR66  0   0.162  -10.6649  37.3108   -2.2457
 OWS  C05  C  CR16  0  -0.109   -9.4901  35.2388   -1.7576
 OWS  C06  C  CR66  0   0.002  -10.3306  36.3337   -1.3150
 OWS  C07  C  CR16  0  -0.303  -10.7497  36.4508    0.0093
 OWS  C08  C  CR16  0  -0.254  -11.4954  37.5488    0.4024
 OWS  C09  C  CR16  0  -0.242  -11.8157  38.5342   -0.5263
 OWS  C10  C  CR16  0  -0.291  -11.4021  38.4154   -1.8459
 OWS  C18  C  CR16  0  -0.278  -13.1836  35.1896   -5.1839
 OWS  C19  C  CR16  0  -0.288  -12.0614  35.5019   -4.4341
 OWS  C20  C  C1    0  -0.419   -7.4614  35.0726   -5.1569
 OWS  C21  C  C1    0  -0.216   -6.7187  35.0464   -6.2705
 OWS  C22  C  CR6   0   0.076   -5.6605  34.0836   -6.5632
 OWS  C23  C  CR6   0   0.212   -5.0847  34.0731   -7.8339
 OWS  C25  C  CH3   0  -0.412   -6.4815  34.4450   -9.6753
 OWS  C26  C  CR6   0   0.354   -4.0554  33.1664   -8.1413
 OWS  C28  C  CH3   0  -0.440   -2.5488  32.3352   -9.7665
 OWS  C29  C  CR16  0  -0.429   -3.6099  32.2839   -7.1691
 OWS  C30  C  CR6   0   0.127   -4.1757  32.2907   -5.8920
 OWS  C31  C  CH2   0  -0.583   -3.6981  31.3066   -4.8613
 OWS  C32  C  CR6   0  -0.072   -4.3844  29.9671   -4.9342
 OWS  C33  C  CR16  0  -0.063   -5.3586  29.6310   -5.8436
 OWS  C35  C  CR6   0   0.526   -5.5807  27.5572   -4.9916
 OWS  C38  C  CR6   0   0.477   -4.0523  28.9345   -4.0218
 OWS  C40  C  CR16  0  -0.401   -5.1848  33.1839   -5.5988
 OWS  N03  N  NR6   0  -0.387   -9.1987  36.1364   -3.8169
 OWS  N04  N  N     0  -0.211   -8.9507  35.1661   -2.9091
 OWS  N34  N  N     0  -0.489   -5.9704  28.4472   -5.9017
 OWS  N36  N  NH2   0  -0.824   -6.2140  26.3586   -4.9857
 OWS  N37  N  N     0  -0.507   -4.6474  27.7466   -4.0600
 OWS  N39  N  NH2   0  -0.835   -3.1347  29.1264   -3.0577
 OWS  O01  O  O     0  -0.466   -8.7231  36.9596   -5.8490
 OWS  O24  O  O2    0  -0.480   -5.4884  34.9499   -8.7884
 OWS  O27  O  O2    0  -0.462   -3.5686  33.2396   -9.3901
 OWS  H1   H  HCR6  0   0.303   -9.8758  38.0821   -4.0572
 OWS  H2   H  HCH3  0   0.249  -14.6835  35.1323   -7.7120
 OWS  H3   H  HCH3  0   0.245  -15.7006  35.2181   -6.2848
 OWS  H4   H  HCH3  0   0.244  -15.4469  36.6550   -7.2757
 OWS  H5   H  HCR6  0   0.248  -13.5984  38.1288   -6.7880
 OWS  H6   H  HCR6  0   0.248  -11.5981  38.6795   -5.4777
 OWS  H7   H  HCR6  0   0.282   -9.2506  34.4345   -1.0715
 OWS  H8   H  HCR6  0   0.263  -10.4817  35.6847    0.7267
 OWS  H9   H  HCR6  0   0.265  -11.8230  37.6430    1.4290
 OWS  H10  H  HCR6  0   0.267  -12.3907  39.3984   -0.2210
 OWS  H11  H  HCR6  0   0.258  -11.6625  39.1824   -2.5655
 OWS  H12  H  HCR6  0   0.248  -13.6198  34.2014   -5.0961
 OWS  H13  H  HCR6  0   0.250  -11.6475  34.7493   -3.7729
 OWS  H14  H  H     0   0.286   -7.3352  34.3466   -4.3690
 OWS  H15  H  H     0   0.265   -6.9048  35.8002   -7.0261
 OWS  H16  H  HCH3  0   0.242   -6.6486  35.2055  -10.4352
 OWS  H17  H  HCH3  0   0.231   -6.1607  33.5227  -10.1636
 OWS  H18  H  HCH3  0   0.223   -7.4219  34.2565   -9.1507
 OWS  H19  H  HCH3  0   0.263   -2.3130  32.5521  -10.8052
 OWS  H20  H  HCH3  0   0.231   -1.6458  32.4664   -9.1648
 OWS  H21  H  HCH3  0   0.231   -2.8774  31.2956   -9.6885
 OWS  H22  H  HCR6  0   0.284   -2.8176  31.5766   -7.3800
 OWS  H23  H  HCH2  0   0.264   -2.6164  31.1694   -4.9729
 OWS  H24  H  HCH2  0   0.265   -3.8433  31.7343   -3.8639
 OWS  H25  H  HCR6  0   0.250   -5.6799  30.3578   -6.5828
 OWS  H26  H  HCR6  0   0.250   -5.6059  33.1906   -4.6015
 OWS  H27  H  HNH2  0   0.387   -6.7308  26.0993   -5.8081
 OWS  H28  H  HNH2  0   0.386   -5.7952  25.6053   -4.4685
 OWS  H29  H  HNH2  0   0.395   -2.8436  28.3416   -2.5008
 OWS  H30  H  HNH2  0   0.414   -2.5383  29.9341   -3.0527
 OWS  C02  C  C     0   0.603   -8.4894  36.1182   -4.9964

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
 OWS  C25  O24  single    1.424  0.020  1.424
 OWS  C28  O27  single    1.414  0.020  1.414
 OWS  O27  C26  single    1.342  0.020  1.342
 OWS  O24  C23  single    1.358  0.020  1.358
 OWS  C26  C23  aromatic  1.406  0.020  1.406
 OWS  C26  C29  aromatic  1.387  0.020  1.387
 OWS  C23  C22  aromatic  1.395  0.020  1.395
 OWS  C29  C30  aromatic  1.397  0.020  1.397
 OWS  C22  C21  single    1.460  0.020  1.460
 OWS  C22  C40  aromatic  1.402  0.020  1.402
 OWS  C15  C14  aromatic  1.389  0.020  1.389
 OWS  C15  C16  aromatic  1.391  0.020  1.391
 OWS  C17  C16  single    1.501  0.020  1.501
 OWS  C21  C20  double    1.339  0.020  1.339
 OWS  C30  C40  aromatic  1.379  0.020  1.379
 OWS  C30  C31  single    1.503  0.020  1.503
 OWS  C14  C13  aromatic  1.387  0.020  1.387
 OWS  O01  C02  double    1.220  0.020  1.220
 OWS  C33  N34  aromatic  1.334  0.020  1.334
 OWS  C33  C32  aromatic  1.374  0.020  1.374
 OWS  C16  C18  aromatic  1.395  0.020  1.395
 OWS  N34  C35  aromatic  1.331  0.020  1.331
 OWS  C20  C02  single    1.475  0.020  1.475
 OWS  C31  C32  single    1.507  0.020  1.507
 OWS  C02  N03  single    1.377  0.020  1.377
 OWS  C32  C38  aromatic  1.417  0.020  1.417
 OWS  C35  N36  single    1.356  0.020  1.356
 OWS  C35  N37  aromatic  1.332  0.020  1.332
 OWS  C13  C12  single    1.514  0.020  1.514
 OWS  C13  C19  aromatic  1.393  0.020  1.393
 OWS  C18  C19  aromatic  1.385  0.020  1.385
 OWS  C38  N37  aromatic  1.329  0.020  1.329
 OWS  C38  N39  single    1.345  0.020  1.345
 OWS  N03  C12  single    1.469  0.020  1.469
 OWS  N03  N04  single    1.352  0.020  1.352
 OWS  C12  C11  single    1.508  0.020  1.508
 OWS  N04  C05  double    1.274  0.020  1.274
 OWS  C11  C10  aromatic  1.387  0.020  1.387
 OWS  C11  C06  aromatic  1.390  0.020  1.390
 OWS  C10  C09  aromatic  1.388  0.020  1.388
 OWS  C05  C06  single    1.450  0.020  1.450
 OWS  C06  C07  aromatic  1.394  0.020  1.394
 OWS  C09  C08  aromatic  1.391  0.020  1.391
 OWS  C07  C08  aromatic  1.384  0.020  1.384
 OWS  C12  H1   single    0.970  0.020  1.090
 OWS  C17  H2   single    0.970  0.020  1.090
 OWS  C17  H3   single    0.970  0.020  1.090
 OWS  C17  H4   single    0.970  0.020  1.090
 OWS  C15  H5   single    0.930  0.020  1.080
 OWS  C14  H6   single    0.930  0.020  1.080
 OWS  C05  H7   single    0.930  0.020  1.080
 OWS  C07  H8   single    0.930  0.020  1.080
 OWS  C08  H9   single    0.930  0.020  1.080
 OWS  C09  H10  single    0.930  0.020  1.080
 OWS  C10  H11  single    0.930  0.020  1.080
 OWS  C18  H12  single    0.930  0.020  1.080
 OWS  C19  H13  single    0.930  0.020  1.080
 OWS  C20  H14  single    0.930  0.020  1.080
 OWS  C21  H15  single    0.930  0.020  1.080
 OWS  C25  H16  single    0.970  0.020  1.090
 OWS  C25  H17  single    0.970  0.020  1.090
 OWS  C25  H18  single    0.970  0.020  1.090
 OWS  C28  H19  single    0.970  0.020  1.090
 OWS  C28  H20  single    0.970  0.020  1.090
 OWS  C28  H21  single    0.970  0.020  1.090
 OWS  C29  H22  single    0.930  0.020  1.080
 OWS  C31  H23  single    0.970  0.020  1.090
 OWS  C31  H24  single    0.970  0.020  1.090
 OWS  C33  H25  single    0.930  0.020  1.080
 OWS  C40  H26  single    0.930  0.020  1.080
 OWS  N36  H27  single    0.890  0.020  1.040
 OWS  N36  H28  single    0.890  0.020  1.040
 OWS  N39  H29  single    0.860  0.020  1.020
 OWS  N39  H30  single    0.860  0.020  1.020

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
 OWS  H1   C12  N03  107.26  3.000
 OWS  H1   C12  C11  108.27  3.000
 OWS  N03  C12  C11  110.71  3.000
 OWS  H1   C12  C13  108.32  3.000
 OWS  C11  C12  C13  110.62  3.000
 OWS  N03  C12  C13  111.52  3.000
 OWS  H4   C17  H3   108.05  3.000
 OWS  H4   C17  H2   107.43  3.000
 OWS  H3   C17  H2   107.04  3.000
 OWS  H4   C17  C16  111.60  3.000
 OWS  H3   C17  C16  111.54  3.000
 OWS  H2   C17  C16  110.97  3.000
 OWS  C19  C13  C14  118.63  3.000
 OWS  C19  C13  C12  121.22  3.000
 OWS  C14  C13  C12  120.13  3.000
 OWS  H5   C15  C14  119.36  3.000
 OWS  H5   C15  C16  119.59  3.000
 OWS  C14  C15  C16  121.05  3.000
 OWS  C18  C16  C15  117.90  3.000
 OWS  C18  C16  C17  120.76  3.000
 OWS  C15  C16  C17  121.33  3.000
 OWS  H6   C14  C15  119.50  3.000
 OWS  H6   C14  C13  119.79  3.000
 OWS  C15  C14  C13  120.71  3.000
 OWS  C10  C11  C06  119.64  3.000
 OWS  C06  C11  C12  119.69  3.000
 OWS  C10  C11  C12  120.62  3.000
 OWS  H7   C05  N04  115.87  3.000
 OWS  H7   C05  C06  119.69  3.000
 OWS  N04  C05  C06  124.38  3.000
 OWS  C07  C06  C05  121.86  3.000
 OWS  C07  C06  C11  120.31  3.000
 OWS  C05  C06  C11  117.77  3.000
 OWS  H8   C07  C08  120.41  3.000
 OWS  H8   C07  C06  119.69  3.000
 OWS  C08  C07  C06  119.89  3.000
 OWS  H9   C08  C09  120.14  3.000
 OWS  H9   C08  C07  120.11  3.000
 OWS  C09  C08  C07  119.75  3.000
 OWS  H10  C09  C10  119.67  3.000
 OWS  H10  C09  C08  119.97  3.000
 OWS  C10  C09  C08  120.35  3.000
 OWS  H11  C10  C09  119.95  3.000
 OWS  H11  C10  C11  120.01  3.000
 OWS  C09  C10  C11  120.04  3.000
 OWS  H12  C18  C19  119.19  3.000
 OWS  H12  C18  C16  119.62  3.000
 OWS  C19  C18  C16  121.19  3.000
 OWS  H13  C19  C18  118.87  3.000
 OWS  H13  C19  C13  120.61  3.000
 OWS  C18  C19  C13  120.52  3.000
 OWS  H14  C20  C21  121.97  3.000
 OWS  H14  C20  C02  118.62  3.000
 OWS  C21  C20  C02  119.41  3.000
 OWS  H15  C21  C22  116.32  3.000
 OWS  H15  C21  C20  118.11  3.000
 OWS  C22  C21  C20  125.57  3.000
 OWS  C40  C22  C23  118.80  3.000
 OWS  C40  C22  C21  122.08  3.000
 OWS  C23  C22  C21  119.12  3.000
 OWS  O24  C23  C26  118.72  3.000
 OWS  C26  C23  C22  120.42  3.000
 OWS  O24  C23  C22  120.86  3.000
 OWS  H18  C25  H17  108.77  3.000
 OWS  H18  C25  H16  108.88  3.000
 OWS  H17  C25  H16  108.86  3.000
 OWS  H18  C25  O24  111.23  3.000
 OWS  H17  C25  O24  111.91  3.000
 OWS  H16  C25  O24  107.11  3.000
 OWS  O27  C26  C29  124.79  3.000
 OWS  C29  C26  C23  119.50  3.000
 OWS  O27  C26  C23  115.71  3.000
 OWS  H21  C28  H20  108.86  3.000
 OWS  H21  C28  H19  108.86  3.000
 OWS  H20  C28  H19  108.84  3.000
 OWS  H21  C28  O27  111.87  3.000
 OWS  H20  C28  O27  111.87  3.000
 OWS  H19  C28  O27  106.45  3.000
 OWS  H22  C29  C30  118.54  3.000
 OWS  H22  C29  C26  120.95  3.000
 OWS  C30  C29  C26  120.52  3.000
 OWS  C40  C30  C31  120.72  3.000
 OWS  C31  C30  C29  119.67  3.000
 OWS  C40  C30  C29  119.60  3.000
 OWS  H24  C31  H23  105.82  3.000
 OWS  H24  C31  C32  109.32  3.000
 OWS  H23  C31  C32  109.47  3.000
 OWS  H24  C31  C30  109.07  3.000
 OWS  H23  C31  C30  109.01  3.000
 OWS  C32  C31  C30  113.84  3.000
 OWS  C38  C32  C33  114.44  3.000
 OWS  C38  C32  C31  120.65  3.000
 OWS  C33  C32  C31  124.91  3.000
 OWS  H25  C33  N34  115.40  3.000
 OWS  H25  C33  C32  119.78  3.000
 OWS  N34  C33  C32  124.82  3.000
 OWS  N37  C35  N36  116.74  3.000
 OWS  N37  C35  N34  126.02  3.000
 OWS  N36  C35  N34  117.21  3.000
 OWS  N39  C38  N37  116.98  3.000
 OWS  N39  C38  C32  121.16  3.000
 OWS  N37  C38  C32  121.85  3.000
 OWS  H26  C40  C30  118.97  3.000
 OWS  H26  C40  C22  119.85  3.000
 OWS  C30  C40  C22  121.17  3.000
 OWS  N04  N03  C02  118.13  3.000
 OWS  N04  N03  C12  124.24  3.000
 OWS  C02  N03  C12  117.32  3.000
 OWS  N03  N04  C05  119.24  3.000
 OWS  C35  N34  C33  115.42  3.000
 OWS  H28  N36  H27  116.23  3.000
 OWS  H28  N36  C35  118.04  3.000
 OWS  H27  N36  C35  117.69  3.000
 OWS  C38  N37  C35  117.44  3.000
 OWS  H30  N39  H29  116.95  3.000
 OWS  H30  N39  C38  121.58  3.000
 OWS  H29  N39  C38  118.91  3.000
 OWS  C25  O24  C23  114.60  3.000
 OWS  C28  O27  C26  118.31  3.000
 OWS  O01  C02  N03  119.40  3.000
 OWS  N03  C02  C20  117.50  3.000
 OWS  O01  C02  C20  123.10  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
 OWS  CONST_01  C16  C15  C14  C13     0.00   0.0  0
 OWS  CONST_02  C16  C18  C19  C13     0.00   0.0  0
 OWS  CONST_03  C19  C13  C14  C15     0.00   0.0  0
 OWS  CONST_04  C19  C18  C16  C15     0.00   0.0  0
 OWS  CONST_05  C18  C16  C15  C14     0.00   0.0  0
 OWS  CONST_06  C18  C19  C13  C14     0.00   0.0  0
 OWS  CONST_07  C08  C09  C10  C11     0.00   0.0  0
 OWS  CONST_08  C08  C07  C06  C11     0.00   0.0  0
 OWS  CONST_09  C09  C10  C11  C06     0.00   0.0  0
 OWS  CONST_10  C09  C08  C07  C06     0.00   0.0  0
 OWS  CONST_11  C10  C11  C06  C07     0.00   0.0  0
 OWS  CONST_12  C10  C09  C08  C07     0.00   0.0  0
 OWS  CONST_13  C29  C26  C23  C22     0.00   0.0  0
 OWS  CONST_14  C29  C30  C40  C22     0.00   0.0  0
 OWS  CONST_15  C30  C29  C26  C23     0.00   0.0  0
 OWS  CONST_16  C30  C40  C22  C23     0.00   0.0  0
 OWS  CONST_17  C40  C22  C23  C26     0.00   0.0  0
 OWS  CONST_18  C40  C30  C29  C26     0.00   0.0  0
 OWS  CONST_19  C35  N34  C33  C32     0.00   0.0  0
 OWS  CONST_20  C35  N37  C38  C32     0.00   0.0  0
 OWS  CONST_21  N37  C35  N34  C33     0.00   0.0  0
 OWS  CONST_22  N37  C38  C32  C33     0.00   0.0  0
 OWS  CONST_23  N34  C33  C32  C38     0.00   0.0  0
 OWS  CONST_24  N34  C35  N37  C38     0.00   0.0  0
 OWS  CONST_25  C15  C14  C13  C12   180.00   0.0  0
 OWS  CONST_26  C18  C19  C13  C12   180.00   0.0  0
 OWS  CONST_27  C14  C15  C16  C17   180.00   0.0  0
 OWS  CONST_28  C19  C18  C16  C17   180.00   0.0  0
 OWS  CONST_29  C26  C23  C22  C21   180.00   0.0  0
 OWS  CONST_30  C30  C40  C22  C21   180.00   0.0  0
 OWS  CONST_31  O27  C26  C23  C22   180.00   0.0  0
 OWS  CONST_32  C31  C30  C40  C22   180.00   0.0  0
 OWS  CONST_33  C31  C30  C29  C26   180.00   0.0  0
 OWS  CONST_34  O24  C23  C26  C29   180.00   0.0  0
 OWS  CONST_35  O27  C26  C29  C30   180.00   0.0  0
 OWS  CONST_36  N34  C33  C32  C31   180.00   0.0  0
 OWS  CONST_37  N37  C38  C32  C31   180.00   0.0  0
 OWS  CONST_38  N36  C35  N34  C33   180.00   0.0  0
 OWS  CONST_39  N39  C38  C32  C33   180.00   0.0  0
 OWS  CONST_40  N39  C38  N37  C35   180.00   0.0  0
 OWS  CONST_41  N36  C35  N37  C38   180.00   0.0  0
 OWS  CONST_42  O24  C23  C22  C40   180.00   0.0  0
 OWS  CONST_43  H6   C14  C13  C12     0.00   0.0  0
 OWS  CONST_44  H13  C19  C13  C12     0.00   0.0  0
 OWS  CONST_45  H11  C10  C11  C12     0.00   0.0  0
 OWS  CONST_46  H5   C15  C14  C13   180.00   0.0  0
 OWS  CONST_47  H12  C18  C19  C13   180.00   0.0  0
 OWS  CONST_48  H10  C09  C10  C11   180.00   0.0  0
 OWS  CONST_49  H8   C07  C06  C11   180.00   0.0  0
 OWS  CONST_50  H9   C08  C07  C06   180.00   0.0  0
 OWS  CONST_51  H22  C29  C26  C23   180.00   0.0  0
 OWS  CONST_52  H26  C40  C22  C23   180.00   0.0  0
 OWS  CONST_53  H25  C33  N34  C35   180.00   0.0  0
 OWS  CONST_54  O01  C02  N03  C12     0.00   0.0  0
 OWS  CONST_55  C20  C02  N03  C12   180.00   0.0  0
 OWS  CONST_56  N04  N03  C02  C20     0.00   0.0  0
 OWS  CONST_57  O01  C02  N03  N04   180.00   0.0  0
 OWS  CONST_58  H29  N39  C38  C32   180.00   0.0  0
 OWS  CONST_59  H30  N39  C38  C32     0.00   0.0  0
 OWS  CONST_61  H28  N36  C35  N34   180.00   0.0  0
 OWS  CONST_62  C22  C21  C20  C02   180.00   0.0  0
 OWS  CONST_63  H14  C20  C21  C22     0.00   0.0  0
 OWS  CONST_64  H15  C21  C20  C02     0.00   0.0  0
 OWS  Var_01    N04  C05  C06  C11     5.85  30.0  1
 OWS  Var_02    C32  C31  C30  C29   -85.37  30.0  2
 OWS  Var_03    C33  C32  C31  C30     0.18  30.0  2
 OWS  Var_04    C23  C22  C21  C20   171.98  30.0  1
 OWS  Var_05    C26  C23  O24  C25    86.09  30.0  2
 OWS  Var_06    C29  C26  O27  C28     1.62  30.0  2
 OWS  Var_07    H2   C17  C16  C15   103.49  30.0  2
 OWS  Var_08    N03  C02  C20  C21  -177.82  30.0  2
 OWS  Var_09    H16  C25  O24  C23  -175.06  30.0  3
 OWS  Var_10    H19  C28  O27  C26   179.16  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
 OWS  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
 OWS  plan-1  C12  0.020
 OWS  plan-1  C17  0.020
 OWS  plan-1  C13  0.020
 OWS  plan-1  C15  0.020
 OWS  plan-1  C16  0.020
 OWS  plan-1  C14  0.020
 OWS  plan-1  C18  0.020
 OWS  plan-1  C19  0.020
 OWS  plan-1  H5   0.020
 OWS  plan-1  H6   0.020
 OWS  plan-1  H12  0.020
 OWS  plan-1  H13  0.020
 OWS  plan-2  C20  0.020
 OWS  plan-2  C21  0.020
 OWS  plan-2  C22  0.020
 OWS  plan-2  H14  0.020
 OWS  plan-2  H15  0.020
 OWS  plan-2  C02  0.020
 OWS  plan-3  C21  0.020
 OWS  plan-3  C22  0.020
 OWS  plan-3  C23  0.020
 OWS  plan-3  C26  0.020
 OWS  plan-3  C29  0.020
 OWS  plan-3  C30  0.020
 OWS  plan-3  C31  0.020
 OWS  plan-3  C40  0.020
 OWS  plan-3  O24  0.020
 OWS  plan-3  O27  0.020
 OWS  plan-3  H22  0.020
 OWS  plan-3  H26  0.020
 OWS  plan-4  C12  0.020
 OWS  plan-4  C11  0.020
 OWS  plan-4  C05  0.020
 OWS  plan-4  C06  0.020
 OWS  plan-4  C07  0.020
 OWS  plan-4  C08  0.020
 OWS  plan-4  C09  0.020
 OWS  plan-4  C10  0.020
 OWS  plan-4  H8   0.020
 OWS  plan-4  H9   0.020
 OWS  plan-4  H10  0.020
 OWS  plan-4  H11  0.020
 OWS  plan-5  C31  0.020
 OWS  plan-5  C32  0.020
 OWS  plan-5  C33  0.020
 OWS  plan-5  C35  0.020
 OWS  plan-5  C38  0.020
 OWS  plan-5  N34  0.020
 OWS  plan-5  N36  0.020
 OWS  plan-5  N37  0.020
 OWS  plan-5  N39  0.020
 OWS  plan-5  H25  0.020
 OWS  plan-6  C12  0.020
 OWS  plan-6  C20  0.020
 OWS  plan-6  N03  0.020
 OWS  plan-6  N04  0.020
 OWS  plan-6  O01  0.020
 OWS  plan-6  C02  0.020
 OWS  plan-7  C35  0.020
 OWS  plan-7  N36  0.020
 OWS  plan-7  H27  0.020
 OWS  plan-7  H28  0.020
 OWS  plan-8  C38  0.020
 OWS  plan-8  N39  0.020
 OWS  plan-8  H29  0.020
 OWS  plan-8  H30  0.020

