# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 10:58:27 2022
#   Inital geometry file: a 164 line input string
#   Ligand name: 2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1nnc(C)c1c2cnc3c(c2)n([C@@H](C4CCOCC4)c5ccccc5)c6cc(ccc36)C(C)(C)O
#
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
 YWA  YWA  "2-{3-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-7-yl}propan-2-ol"
  ligand  70  37  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_YWA
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
 YWA  C18  C  CH1   0  -0.197  -15.9729   -7.7790   3.7491
 YWA  C16  C  CH3   0  -0.646  -17.9756   -1.8306   4.8502
 YWA  C19  C  CH1   0  -0.286  -14.5578   -7.7110   3.1623
 YWA  C20  C  CR6   0   0.165  -16.6989   -9.1083   3.6145
 YWA  C21  C  CR16  0  -0.290  -18.0829   -9.1127   3.7911
 YWA  C22  C  CR16  0  -0.241  -18.8091  -10.2903   3.7156
 YWA  C23  C  CR16  0  -0.265  -18.1601  -11.4923   3.4587
 YWA  C24  C  CR16  0  -0.235  -16.7860  -11.4997   3.2786
 YWA  C11  C  CR6   0  -0.022  -14.2957   -9.5072   7.5893
 YWA  C12  C  CR16  0  -0.142  -14.7062   -8.7467   8.6972
 YWA  C34  C  CH2   0  -0.177  -12.5306   -6.2900   2.7914
 YWA  C33  C  CH2   0  -0.440  -13.8708   -6.3880   3.5020
 YWA  C1   C  CR16  0  -0.318  -17.9005   -4.1446   6.9510
 YWA  C2   C  CR6   0   0.087  -18.0099   -4.2189   5.5479
 YWA  C3   C  CR16  0  -0.398  -17.4011   -5.2585   4.8636
 YWA  C4   C  CR56  0   0.396  -16.7018   -6.2206   5.5903
 YWA  C5   C  CR56  0   0.012  -16.5979   -6.1453   6.9888
 YWA  C6   C  CR16  0  -0.318  -17.2041   -5.0921   7.6706
 YWA  N7   N  NR5   0  -0.646  -16.0263   -7.3369   5.1358
 YWA  C8   C  CR56  0   0.337  -15.4832   -7.9832   6.2166
 YWA  C9   C  CR56  0   0.125  -15.8169   -7.2772   7.3941
 YWA  C10  C  CR16  0  -0.260  -14.6963   -9.1189   6.3130
 YWA  N13  N  N     0  -0.399  -15.4413   -7.6530   8.6091
 YWA  C14  C  CR5   0   0.334  -13.4835  -10.7088   7.7514
 YWA  O17  O  OH1   0  -0.657  -18.8784   -3.4541   3.4132
 YWA  C25  C  CR16  0  -0.326  -16.0609  -10.3156   3.3559
 YWA  C26  C  CR5   0   0.086  -13.5971  -11.9540   7.1645
 YWA  N27  N  N     0  -0.313  -12.6066  -12.7275   7.6499
 YWA  N28  N  N     0  -0.102  -11.8954  -12.0450   8.4813
 YWA  N29  N  NR5   0  -0.324  -12.4033  -10.8306   8.5570
 YWA  C30  C  CH3   0  -0.541  -11.7822   -9.8486   9.4186
 YWA  C31  C  CH3   0  -0.762  -14.5946  -12.4484   6.1795
 YWA  C32  C  CH3   0  -0.673  -20.1671   -2.9337   5.3772
 YWA  O35  O  O2    0  -0.477  -12.6536   -6.4282   1.3943
 YWA  C36  C  CH2   0  -0.177  -13.2199   -7.6689   1.0385
 YWA  C37  C  CH2   0  -0.440  -14.6028   -7.8602   1.6403
 YWA  H47  H  HCH1  0   0.287  -16.5612   -7.0455   3.1929
 YWA  H44  H  HCH3  0   0.232  -17.8423   -1.5110   5.8830
 YWA  H45  H  HCH3  0   0.236  -16.9870   -1.9513   4.4049
 YWA  H43  H  HCH3  0   0.234  -18.5013   -1.0364   4.3174
 YWA  H48  H  HCH1  0   0.242  -13.9372   -8.5183   3.5695
 YWA  H49  H  HCR6  0   0.255  -18.6003   -8.1805   3.9890
 YWA  H50  H  HCR6  0   0.256  -19.8825  -10.2702   3.8529
 YWA  H51  H  HCR6  0   0.256  -18.7235  -12.4143   3.3971
 YWA  H52  H  HCR6  0   0.256  -16.2682  -12.4289   3.0780
 YWA  H42  H  HCR6  0   0.262  -14.4329   -9.0593   9.6987
 YWA  H65  H  HCH2  0   0.194  -11.8511   -7.0573   3.1928
 YWA  H66  H  HCH2  0   0.235  -12.0711   -5.3178   2.9772
 YWA  H63  H  HCH2  0   0.245  -13.6994   -6.2948   4.5766
 YWA  H64  H  HCH2  0   0.228  -14.5091   -5.5491   3.2036
 YWA  H38  H  HCR6  0   0.249  -18.3659   -3.3256   7.4841
 YWA  H39  H  HCR6  0   0.263  -17.4619   -5.3090   3.7854
 YWA  H40  H  HCR6  0   0.249  -17.1291   -5.0192   8.7482
 YWA  H41  H  HCR6  0   0.276  -14.3775   -9.6812   5.4477
 YWA  H46  H  HOH1  0   0.446  -19.4867   -4.1956   3.3162
 YWA  H53  H  HCR6  0   0.263  -14.9888  -10.3581   3.2097
 YWA  H55  H  HCH3  0   0.283  -10.7417  -10.1271   9.5552
 YWA  H54  H  HCH3  0   0.271  -11.8301   -8.8667   8.9554
 YWA  H56  H  HCH3  0   0.270  -12.2737   -9.8133  10.3888
 YWA  H59  H  HCH3  0   0.259  -14.6552  -13.5350   6.2147
 YWA  H57  H  HCH3  0   0.248  -15.5872  -12.0451   6.3798
 YWA  H58  H  HCH3  0   0.254  -14.3324  -12.1667   5.1582
 YWA  H60  H  HCH3  0   0.233  -20.1304   -2.6082   6.4156
 YWA  H62  H  HCH3  0   0.239  -20.7034   -2.1712   4.8106
 YWA  H61  H  HCH3  0   0.235  -20.7466   -3.8589   5.3401
 YWA  H68  H  HCH2  0   0.235  -13.2719   -7.6953  -0.0512
 YWA  H67  H  HCH2  0   0.195  -12.5646   -8.4941   1.3563
 YWA  H70  H  HCH2  0   0.230  -15.2879   -7.1134   1.2246
 YWA  H69  H  HCH2  0   0.247  -14.9847   -8.8389   1.3438
 YWA  C15  C  CT    0   0.166  -18.7696   -3.1336   4.7859

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
 YWA  C36  O35  single    1.409  0.020  1.409
 YWA  C36  C37  single    1.520  0.020  1.520
 YWA  O35  C34  single    1.409  0.020  1.409
 YWA  C37  C19  single    1.530  0.020  1.530
 YWA  C34  C33  single    1.520  0.020  1.520
 YWA  C19  C33  single    1.529  0.020  1.529
 YWA  C19  C18  single    1.533  0.020  1.533
 YWA  C24  C23  aromatic  1.386  0.020  1.386
 YWA  C24  C25  aromatic  1.391  0.020  1.391
 YWA  C23  C22  aromatic  1.390  0.020  1.390
 YWA  C25  C20  aromatic  1.390  0.020  1.390
 YWA  O17  C15  single    1.414  0.020  1.414
 YWA  C22  C21  aromatic  1.386  0.020  1.386
 YWA  C20  C21  aromatic  1.395  0.020  1.395
 YWA  C20  C18  single    1.521  0.020  1.521
 YWA  C18  N7   single    1.456  0.020  1.456
 YWA  C3   C4   aromatic  1.394  0.020  1.394
 YWA  C3   C2   aromatic  1.386  0.020  1.386
 YWA  C15  C16  single    1.527  0.020  1.527
 YWA  C15  C32  single    1.531  0.020  1.531
 YWA  C15  C2   single    1.528  0.020  1.528
 YWA  N7   C4   aromatic  1.382  0.020  1.382
 YWA  N7   C8   aromatic  1.371  0.020  1.371
 YWA  C4   C5   aromatic  1.404  0.020  1.404
 YWA  C2   C1   aromatic  1.409  0.020  1.409
 YWA  C8   C10  aromatic  1.385  0.020  1.385
 YWA  C8   C9   aromatic  1.413  0.020  1.413
 YWA  C10  C11  aromatic  1.393  0.020  1.393
 YWA  C31  C26  single    1.486  0.020  1.486
 YWA  C1   C6   aromatic  1.379  0.020  1.379
 YWA  C5   C9   aromatic  1.434  0.020  1.434
 YWA  C5   C6   aromatic  1.393  0.020  1.393
 YWA  C9   N13  aromatic  1.326  0.020  1.326
 YWA  C26  N27  aromatic  1.347  0.020  1.347
 YWA  C26  C14  aromatic  1.381  0.020  1.381
 YWA  C11  C14  single    1.459  0.020  1.459
 YWA  C11  C12  aromatic  1.405  0.020  1.405
 YWA  N27  N28  aromatic  1.289  0.020  1.289
 YWA  C14  N29  aromatic  1.353  0.020  1.353
 YWA  N13  C12  aromatic  1.321  0.020  1.321
 YWA  N28  N29  aromatic  1.319  0.020  1.319
 YWA  N29  C30  single    1.447  0.020  1.447
 YWA  C18  H47  single    0.970  0.020  1.090
 YWA  C16  H44  single    0.970  0.020  1.090
 YWA  C16  H45  single    0.970  0.020  1.090
 YWA  C16  H43  single    0.970  0.020  1.090
 YWA  C19  H48  single    0.970  0.020  1.090
 YWA  C21  H49  single    0.930  0.020  1.080
 YWA  C22  H50  single    0.930  0.020  1.080
 YWA  C23  H51  single    0.930  0.020  1.080
 YWA  C24  H52  single    0.930  0.020  1.080
 YWA  C12  H42  single    0.930  0.020  1.080
 YWA  C34  H65  single    0.970  0.020  1.090
 YWA  C34  H66  single    0.970  0.020  1.090
 YWA  C33  H63  single    0.970  0.020  1.090
 YWA  C33  H64  single    0.970  0.020  1.090
 YWA  C1   H38  single    0.930  0.020  1.080
 YWA  C3   H39  single    0.930  0.020  1.080
 YWA  C6   H40  single    0.930  0.020  1.080
 YWA  C10  H41  single    0.930  0.020  1.080
 YWA  O17  H46  single    0.850  0.020  0.980
 YWA  C25  H53  single    0.930  0.020  1.080
 YWA  C30  H55  single    0.970  0.020  1.090
 YWA  C30  H54  single    0.970  0.020  1.090
 YWA  C30  H56  single    0.970  0.020  1.090
 YWA  C31  H59  single    0.970  0.020  1.090
 YWA  C31  H57  single    0.970  0.020  1.090
 YWA  C31  H58  single    0.970  0.020  1.090
 YWA  C32  H60  single    0.970  0.020  1.090
 YWA  C32  H62  single    0.970  0.020  1.090
 YWA  C32  H61  single    0.970  0.020  1.090
 YWA  C36  H68  single    0.970  0.020  1.090
 YWA  C36  H67  single    0.970  0.020  1.090
 YWA  C37  H70  single    0.970  0.020  1.090
 YWA  C37  H69  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
 YWA  H47  C18  N7   105.14  3.000
 YWA  H47  C18  C20  106.54  3.000
 YWA  N7   C18  C20  109.40  3.000
 YWA  H47  C18  C19  105.81  3.000
 YWA  N7   C18  C19  112.63  3.000
 YWA  C20  C18  C19  116.45  3.000
 YWA  H43  C16  H45  108.52  3.000
 YWA  H43  C16  H44  107.95  3.000
 YWA  H45  C16  H44  107.97  3.000
 YWA  H43  C16  C15  110.48  3.000
 YWA  H45  C16  C15  111.07  3.000
 YWA  H44  C16  C15  110.73  3.000
 YWA  H48  C19  C37  108.32  3.000
 YWA  H48  C19  C33  107.48  3.000
 YWA  C37  C19  C33  108.58  3.000
 YWA  H48  C19  C18  110.33  3.000
 YWA  C33  C19  C18  111.59  3.000
 YWA  C37  C19  C18  110.44  3.000
 YWA  C25  C20  C21  118.43  3.000
 YWA  C21  C20  C18  117.72  3.000
 YWA  C25  C20  C18  123.83  3.000
 YWA  H49  C21  C22  119.37  3.000
 YWA  H49  C21  C20  119.58  3.000
 YWA  C22  C21  C20  121.05  3.000
 YWA  H50  C22  C23  120.17  3.000
 YWA  H50  C22  C21  119.81  3.000
 YWA  C23  C22  C21  120.02  3.000
 YWA  H51  C23  C24  120.28  3.000
 YWA  H51  C23  C22  120.27  3.000
 YWA  C24  C23  C22  119.45  3.000
 YWA  H52  C24  C25  119.46  3.000
 YWA  H52  C24  C23  120.20  3.000
 YWA  C25  C24  C23  120.34  3.000
 YWA  C14  C11  C10  119.43  3.000
 YWA  C14  C11  C12  121.38  3.000
 YWA  C10  C11  C12  119.18  3.000
 YWA  H42  C12  N13  116.15  3.000
 YWA  H42  C12  C11  119.91  3.000
 YWA  N13  C12  C11  123.93  3.000
 YWA  H66  C34  H65  107.40  3.000
 YWA  H66  C34  O35  107.04  3.000
 YWA  H65  C34  O35  110.31  3.000
 YWA  H66  C34  C33  110.43  3.000
 YWA  H65  C34  C33  109.20  3.000
 YWA  O35  C34  C33  112.34  3.000
 YWA  H64  C33  H63  107.10  3.000
 YWA  H64  C33  C34  109.70  3.000
 YWA  H63  C33  C34  108.43  3.000
 YWA  H64  C33  C19  109.90  3.000
 YWA  H63  C33  C19  111.28  3.000
 YWA  C34  C33  C19  110.37  3.000
 YWA  H38  C1   C6   118.69  3.000
 YWA  H38  C1   C2   119.79  3.000
 YWA  C6   C1   C2   121.51  3.000
 YWA  C3   C2   C1   119.81  3.000
 YWA  C1   C2   C15  119.84  3.000
 YWA  C3   C2   C15  120.33  3.000
 YWA  H39  C3   C4   121.06  3.000
 YWA  H39  C3   C2   120.19  3.000
 YWA  C4   C3   C2   118.74  3.000
 YWA  N7   C4   C5   109.56  3.000
 YWA  C5   C4   C3   121.29  3.000
 YWA  N7   C4   C3   129.16  3.000
 YWA  C9   C5   C6   134.06  3.000
 YWA  C6   C5   C4   119.71  3.000
 YWA  C9   C5   C4   106.23  3.000
 YWA  H40  C6   C5   120.52  3.000
 YWA  H40  C6   C1   120.55  3.000
 YWA  C5   C6   C1   118.94  3.000
 YWA  C8   N7   C4   108.37  3.000
 YWA  C8   N7   C18  126.35  3.000
 YWA  C4   N7   C18  125.20  3.000
 YWA  C10  C8   C9   119.07  3.000
 YWA  C9   C8   N7   109.13  3.000
 YWA  C10  C8   N7   131.78  3.000
 YWA  N13  C9   C8   123.71  3.000
 YWA  N13  C9   C5   129.57  3.000
 YWA  C8   C9   C5   106.72  3.000
 YWA  H41  C10  C8   122.60  3.000
 YWA  H41  C10  C11  120.27  3.000
 YWA  C8   C10  C11  117.11  3.000
 YWA  C9   N13  C12  116.96  3.000
 YWA  N29  C14  C26  103.74  3.000
 YWA  N29  C14  C11  125.77  3.000
 YWA  C26  C14  C11  130.49  3.000
 YWA  H46  O17  C15  108.70  3.000
 YWA  H53  C25  C24  118.38  3.000
 YWA  H53  C25  C20  120.91  3.000
 YWA  C24  C25  C20  120.71  3.000
 YWA  C31  C26  N27  122.76  3.000
 YWA  N27  C26  C14  107.70  3.000
 YWA  C31  C26  C14  129.54  3.000
 YWA  N28  N27  C26  109.50  3.000
 YWA  N29  N28  N27  108.19  3.000
 YWA  C30  N29  N28  119.61  3.000
 YWA  C30  N29  C14  129.52  3.000
 YWA  N28  N29  C14  110.87  3.000
 YWA  H56  C30  H54  109.32  3.000
 YWA  H56  C30  H55  109.21  3.000
 YWA  H54  C30  H55  109.12  3.000
 YWA  H56  C30  N29  111.04  3.000
 YWA  H54  C30  N29  109.91  3.000
 YWA  H55  C30  N29  108.20  3.000
 YWA  H58  C31  H57  107.17  3.000
 YWA  H58  C31  H59  107.53  3.000
 YWA  H57  C31  H59  108.22  3.000
 YWA  H58  C31  C26  111.90  3.000
 YWA  H57  C31  C26  111.48  3.000
 YWA  H59  C31  C26  110.36  3.000
 YWA  H61  C32  H62  108.28  3.000
 YWA  H61  C32  H60  107.67  3.000
 YWA  H62  C32  H60  107.63  3.000
 YWA  H61  C32  C15  111.14  3.000
 YWA  H62  C32  C15  109.84  3.000
 YWA  H60  C32  C15  112.13  3.000
 YWA  C36  O35  C34  111.82  3.000
 YWA  H67  C36  H68  107.37  3.000
 YWA  H67  C36  C37  109.45  3.000
 YWA  H68  C36  C37  110.42  3.000
 YWA  H67  C36  O35  110.36  3.000
 YWA  H68  C36  O35  107.01  3.000
 YWA  C37  C36  O35  112.11  3.000
 YWA  H69  C37  H70  106.82  3.000
 YWA  H69  C37  C36  108.88  3.000
 YWA  H70  C37  C36  109.45  3.000
 YWA  H69  C37  C19  111.59  3.000
 YWA  H70  C37  C19  109.23  3.000
 YWA  C36  C37  C19  110.78  3.000
 YWA  C32  C15  O17  109.54  3.000
 YWA  C32  C15  C2   110.73  3.000
 YWA  O17  C15  C2   111.18  3.000
 YWA  C2   C15  C16  109.05  3.000
 YWA  C32  C15  C16  110.30  3.000
 YWA  O17  C15  C16  105.92  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
 YWA  CONST_01  C23  C24  C25  C20     0.00   0.0  0
 YWA  CONST_02  C23  C22  C21  C20     0.00   0.0  0
 YWA  CONST_03  C24  C23  C22  C21     0.00   0.0  0
 YWA  CONST_04  C24  C25  C20  C21     0.00   0.0  0
 YWA  CONST_05  C25  C24  C23  C22     0.00   0.0  0
 YWA  CONST_06  C25  C20  C21  C22     0.00   0.0  0
 YWA  CONST_07  N7   C8   C10  C11   180.00   0.0  0
 YWA  CONST_08  C9   C8   C10  C11     0.00   0.0  0
 YWA  CONST_09  N27  C26  C14  C11   180.00   0.0  0
 YWA  CONST_10  N28  N29  C14  C11   180.00   0.0  0
 YWA  CONST_11  C9   N13  C12  C11     0.00   0.0  0
 YWA  CONST_12  C8   C10  C11  C12     0.00   0.0  0
 YWA  CONST_15  C8   C9   N13  C12     0.00   0.0  0
 YWA  CONST_16  C5   C9   N13  C12   180.00   0.0  0
 YWA  CONST_17  C4   C3   C2   C1      0.00   0.0  0
 YWA  CONST_18  C4   C5   C6   C1      0.00   0.0  0
 YWA  CONST_19  C9   C5   C6   C1    180.00   0.0  0
 YWA  CONST_20  N7   C4   C3   C2    180.00   0.0  0
 YWA  CONST_21  C5   C4   C3   C2      0.00   0.0  0
 YWA  CONST_22  C5   C6   C1   C2      0.00   0.0  0
 YWA  CONST_23  C8   N7   C4   C3    180.00   0.0  0
 YWA  CONST_24  C9   C5   C4   C3    180.00   0.0  0
 YWA  CONST_25  C6   C5   C4   C3      0.00   0.0  0
 YWA  CONST_26  C6   C1   C2   C3      0.00   0.0  0
 YWA  CONST_27  C10  C8   N7   C4    180.00   0.0  0
 YWA  CONST_28  C9   C8   N7   C4      0.00   0.0  0
 YWA  CONST_29  C8   C9   C5   C4      0.00   0.0  0
 YWA  CONST_30  N13  C9   C5   C4    180.00   0.0  0
 YWA  CONST_31  C8   N7   C4   C5      0.00   0.0  0
 YWA  CONST_32  N7   C8   C9   C5      0.00   0.0  0
 YWA  CONST_33  C10  C8   C9   C5    180.00   0.0  0
 YWA  CONST_34  N7   C4   C5   C6    180.00   0.0  0
 YWA  CONST_35  C8   C9   C5   C6    180.00   0.0  0
 YWA  CONST_36  N13  C9   C5   C6      0.00   0.0  0
 YWA  CONST_37  C9   C5   C4   N7      0.00   0.0  0
 YWA  CONST_38  N13  C9   C8   N7    180.00   0.0  0
 YWA  CONST_39  C14  C11  C10  C8    180.00   0.0  0
 YWA  CONST_40  N13  C9   C8   C10     0.00   0.0  0
 YWA  CONST_43  N13  C12  C11  C10     0.00   0.0  0
 YWA  CONST_44  C14  C11  C12  N13   180.00   0.0  0
 YWA  CONST_45  N28  N27  C26  C14     0.00   0.0  0
 YWA  CONST_46  N27  N28  N29  C14     0.00   0.0  0
 YWA  CONST_47  N29  N28  N27  C26     0.00   0.0  0
 YWA  CONST_48  N28  N29  C14  C26     0.00   0.0  0
 YWA  CONST_49  N29  C14  C26  N27     0.00   0.0  0
 YWA  CONST_50  C24  C25  C20  C18   180.00   0.0  0
 YWA  CONST_51  C22  C21  C20  C18   180.00   0.0  0
 YWA  CONST_52  C3   C4   N7   C18     0.00   0.0  0
 YWA  CONST_53  C5   C4   N7   C18   180.00   0.0  0
 YWA  CONST_54  C10  C8   N7   C18     0.00   0.0  0
 YWA  CONST_55  C9   C8   N7   C18   180.00   0.0  0
 YWA  CONST_56  C4   C3   C2   C15   180.00   0.0  0
 YWA  CONST_57  C6   C1   C2   C15   180.00   0.0  0
 YWA  CONST_58  C31  C26  C14  C11     0.00   0.0  0
 YWA  CONST_59  C30  N29  C14  C11     0.00   0.0  0
 YWA  CONST_60  C30  N29  C14  C26   180.00   0.0  0
 YWA  CONST_61  C30  N29  N28  N27   180.00   0.0  0
 YWA  CONST_62  C31  C26  N27  N28   180.00   0.0  0
 YWA  CONST_63  C31  C26  C14  N29   180.00   0.0  0
 YWA  CONST_64  H52  C24  C25  C20   180.00   0.0  0
 YWA  CONST_65  H50  C22  C21  C20   180.00   0.0  0
 YWA  CONST_66  H51  C23  C22  C21   180.00   0.0  0
 YWA  CONST_67  H53  C25  C20  C21   180.00   0.0  0
 YWA  CONST_68  H52  C24  C23  C22   180.00   0.0  0
 YWA  CONST_69  H53  C25  C24  C23   180.00   0.0  0
 YWA  CONST_70  H49  C21  C22  C23   180.00   0.0  0
 YWA  CONST_71  H50  C22  C23  C24   180.00   0.0  0
 YWA  CONST_72  H41  C10  C11  C12   180.00   0.0  0
 YWA  CONST_73  H39  C3   C2   C1    180.00   0.0  0
 YWA  CONST_74  H40  C6   C1   C2    180.00   0.0  0
 YWA  CONST_75  H38  C1   C2   C3    180.00   0.0  0
 YWA  CONST_76  H40  C6   C5   C4    180.00   0.0  0
 YWA  CONST_77  H39  C3   C4   C5    180.00   0.0  0
 YWA  CONST_78  H38  C1   C6   C5    180.00   0.0  0
 YWA  CONST_79  H39  C3   C4   N7      0.00   0.0  0
 YWA  CONST_80  H41  C10  C8   N7      0.00   0.0  0
 YWA  CONST_81  H41  C10  C8   C9    180.00   0.0  0
 YWA  CONST_82  H40  C6   C5   C9      0.00   0.0  0
 YWA  CONST_83  H42  C12  N13  C9    180.00   0.0  0
 YWA  CONST_84  H42  C12  C11  C10   180.00   0.0  0
 YWA  CONST_85  H41  C10  C11  C14     0.00   0.0  0
 YWA  CONST_86  H42  C12  C11  C14     0.00   0.0  0
 YWA  CONST_87  H51  C23  C24  C25   180.00   0.0  0
 YWA  CONST_88  H49  C21  C20  C25   180.00   0.0  0
 YWA  Var_01    O35  C36  C37  C19   -56.17  30.0  1
 YWA  Var_02    O35  C34  C33  C19    56.66  30.0  1
 YWA  Var_03    C37  C36  O35  C34    59.20  30.0  1
 YWA  Var_04    C36  O35  C34  C33   -59.62  30.0  1
 YWA  Var_05    H68  C36  C37  C19  -175.39  30.0  1
 YWA  Var_06    H67  C36  C37  C19    66.63  30.0  1
 YWA  Var_07    H65  C34  C33  C19   -66.05  30.0  1
 YWA  Var_08    H66  C34  C33  C19   176.06  30.0  1
 YWA  Var_09    H68  C36  O35  C34  -179.60  30.0  1
 YWA  Var_10    H67  C36  O35  C34   -63.09  30.0  1
 YWA  Var_11    H70  C37  C36  O35    64.34  30.0  1
 YWA  Var_12    H69  C37  C36  O35  -179.24  30.0  1
 YWA  Var_13    H63  C33  C34  O35   178.78  30.0  1
 YWA  Var_14    H64  C33  C34  O35   -64.58  30.0  1
 YWA  Var_15    H65  C34  O35  C36    62.46  30.0  1
 YWA  Var_16    H66  C34  O35  C36   179.01  30.0  1
 YWA  Var_17    C3   C2   C15  C16  -109.15  30.0  2
 YWA  Var_18    C1   C2   C15  C16    69.31  30.0  2
 YWA  Var_19    O17  C15  C2   C1   -174.26  30.0  1
 YWA  Var_20    C32  C15  C2   C1    -52.24  30.0  1
 YWA  Var_21    O17  C15  C2   C3      7.28  30.0  1
 YWA  Var_22    C32  C15  C2   C3    129.30  30.0  1
 YWA  Var_23    H59  C31  C26  C14  -157.71  30.0  2
 YWA  Var_24    H57  C31  C26  C14   -37.43  30.0  2
 YWA  Var_25    H58  C31  C26  C14    82.59  30.0  2
 YWA  Var_26    H55  C30  N29  C14  -155.04  30.0  2
 YWA  Var_27    H54  C30  N29  C14   -35.97  30.0  2
 YWA  Var_28    H56  C30  N29  C14    85.13  30.0  2
 YWA  Var_29    H59  C31  C26  N27    21.82  30.0  2
 YWA  Var_30    H57  C31  C26  N27   142.11  30.0  2
 YWA  Var_31    H58  C31  C26  N27   -97.88  30.0  2
 YWA  Var_32    H55  C30  N29  N28    24.35  30.0  2
 YWA  Var_33    H54  C30  N29  N28   143.42  30.0  2
 YWA  Var_34    H56  C30  N29  N28   -95.49  30.0  2
 YWA  Var_35    H44  C16  C15  C2    -60.10  30.0  3
 YWA  Var_36    H45  C16  C15  C2     59.86  30.0  3
 YWA  Var_37    H43  C16  C15  C2   -179.65  30.0  3
 YWA  Var_38    H60  C32  C15  C2     61.51  30.0  3
 YWA  Var_39    H62  C32  C15  C2   -178.86  30.0  3
 YWA  Var_40    H61  C32  C15  C2    -59.06  30.0  3
 YWA  Var_41    H60  C32  C15  C16   -59.30  30.0  3
 YWA  Var_42    H62  C32  C15  C16    60.33  30.0  3
 YWA  Var_43    H61  C32  C15  C16  -179.87  30.0  3
 YWA  Var_44    H44  C16  C15  O17  -179.83  30.0  3
 YWA  Var_45    H45  C16  C15  O17   -59.88  30.0  3
 YWA  Var_46    H43  C16  C15  O17    60.61  30.0  3
 YWA  Var_47    H60  C32  C15  O17  -175.51  30.0  3
 YWA  Var_48    H62  C32  C15  O17   -55.88  30.0  3
 YWA  Var_49    H61  C32  C15  O17    63.92  30.0  3
 YWA  Var_50    H44  C16  C15  C32    61.72  30.0  3
 YWA  Var_51    H45  C16  C15  C32  -178.33  30.0  3
 YWA  Var_52    H43  C16  C15  C32   -57.84  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
 YWA  chir_01  C18  C19  C20  N7   negativ
 YWA  chir_02  C19  C37  C33  C18  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
 YWA  plan-1  C11  0.020
 YWA  plan-1  C14  0.020
 YWA  plan-1  C26  0.020
 YWA  plan-1  N27  0.020
 YWA  plan-1  N28  0.020
 YWA  plan-1  N29  0.020
 YWA  plan-1  C30  0.020
 YWA  plan-1  C31  0.020
 YWA  plan-2  C18  0.020
 YWA  plan-2  C20  0.020
 YWA  plan-2  C21  0.020
 YWA  plan-2  C22  0.020
 YWA  plan-2  C23  0.020
 YWA  plan-2  C24  0.020
 YWA  plan-2  C25  0.020
 YWA  plan-2  H49  0.020
 YWA  plan-2  H50  0.020
 YWA  plan-2  H51  0.020
 YWA  plan-2  H52  0.020
 YWA  plan-2  H53  0.020
 YWA  plan-3  C18  0.020
 YWA  plan-3  C11  0.020
 YWA  plan-3  C12  0.020
 YWA  plan-3  C1   0.020
 YWA  plan-3  C2   0.020
 YWA  plan-3  C3   0.020
 YWA  plan-3  C4   0.020
 YWA  plan-3  C5   0.020
 YWA  plan-3  C6   0.020
 YWA  plan-3  N7   0.020
 YWA  plan-3  C8   0.020
 YWA  plan-3  C9   0.020
 YWA  plan-3  C10  0.020
 YWA  plan-3  N13  0.020
 YWA  plan-3  C14  0.020
 YWA  plan-3  H42  0.020
 YWA  plan-3  H38  0.020
 YWA  plan-3  H39  0.020
 YWA  plan-3  H40  0.020
 YWA  plan-3  H41  0.020
 YWA  plan-3  C15  0.020

