# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Aug  5 00:38:53 2022
#   Inital geometry file: a 164 line input string
#   Ligand name: 2-{(7P)-7-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-3-yl}propan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1nnc(C)c1c2cc3n([C@@H](C4CCOCC4)c5ccccc5)c6cc(cnc6c3cc2F)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
 YWY  YWY  "2-{(7P)-7-(1,4-dimethyl-1H-1,2,3-triazol-5-yl)-8-fluoro-5-[(S)-(oxan-4-yl)(phenyl)methyl]-5H-pyrido[3,2-b]indol-3-yl}propan-2-ol"
  ligand  70  38  .  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_YWY
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
 YWY  C13  C  CR5   0   0.345   0.0066  -28.5608  125.1162
 YWY  C16  C  CH3   0  -0.645   2.2376  -19.8091  120.3553
 YWY  C20  C  CR5   0   0.088   0.4940  -29.5894  125.8939
 YWY  C21  C  CH3   0  -0.538  -2.1212  -28.3969  123.7664
 YWY  C22  C  CH3   0  -0.743   1.7543  -29.6669  126.6775
 YWY  C24  C  CR6   0   0.162  -0.1269  -25.8496  120.4012
 YWY  C11  C  CR6   0   0.527   0.8900  -26.3495  125.8044
 YWY  C12  C  CR16  0  -0.491   1.4061  -25.0999  125.5641
 YWY  C27  C  CR16  0  -0.265  -2.8733  -26.1989  119.9778
 YWY  C33  C  CH2   0  -0.177   4.6802  -27.5408  120.4381
 YWY  C1   C  CR16  0  -0.163   2.9522  -21.4673  123.3425
 YWY  C2   C  CR6   0   0.016   2.9562  -21.5825  121.9425
 YWY  C3   C  CR16  0  -0.280   2.4791  -22.7545  121.3709
 YWY  C4   C  CR56  0   0.344   2.0392  -23.7524  122.2272
 YWY  C5   C  CR56  0   0.111   2.0906  -23.5345  123.6169
 YWY  N6   N  N     0  -0.396   2.5337  -22.4140  124.1683
 YWY  C7   C  CR56  0   0.378   1.2486  -25.6042  123.1870
 YWY  C8   C  CR56  0   0.034   1.5841  -24.7253  124.2366
 YWY  C9   C  CR16  0  -0.311   0.7371  -26.8670  123.4577
 YWY  C10  C  CR6   0  -0.187   0.5506  -27.2459  124.7838
 YWY  O15  O  OH1   0  -0.659   4.0216  -19.4074  121.8303
 YWY  N17  N  NR5   0  -0.309  -1.1666  -29.0381  124.6435
 YWY  N18  N  N     0  -0.102  -1.3878  -30.2593  125.0850
 YWY  N19  N  N     0  -0.316  -0.3959  -30.6004  125.8360
 YWY  F23  F  F     0  -0.306   0.6880  -26.7346  127.0753
 YWY  C25  C  CR16  0  -0.287  -0.9815  -24.7516  120.3047
 YWY  C26  C  CR16  0  -0.241  -2.3410  -24.9203  120.0970
 YWY  C28  C  CR16  0  -0.241  -2.0328  -27.2976  120.0657
 YWY  C29  C  CR16  0  -0.327  -0.6694  -27.1237  120.2772
 YWY  C30  C  CH1   0  -0.200   1.3484  -25.5801  120.6516
 YWY  C31  C  CH1   0  -0.283   2.3079  -26.7465  120.3850
 YWY  C32  C  CH2   0  -0.443   3.7331  -26.4177  120.8303
 YWY  O34  O  O2    0  -0.477   4.6566  -27.8040  119.0536
 YWY  C35  C  CH2   0  -0.177   3.3693  -28.1701  118.6131
 YWY  C36  C  CH2   0  -0.443   2.3404  -27.0865  118.8924
 YWY  N37  N  NR5   0  -0.647   1.5268  -25.0017  121.9767
 YWY  C38  C  CH3   0  -0.677   4.4528  -20.9428  120.0270
 YWY  H44  H  HCH3  0   0.232   1.7233  -20.5433  119.7357
 YWY  H45  H  HCH3  0   0.237   1.5204  -19.4189  121.0788
 YWY  H46  H  HCH3  0   0.237   2.5578  -18.9888  119.7105
 YWY  H47  H  HCH3  0   0.282  -3.0785  -28.8953  123.8846
 YWY  H48  H  HCH3  0   0.270  -2.2264  -27.3491  124.0355
 YWY  H49  H  HCH3  0   0.270  -1.8057  -28.4680  122.7276
 YWY  H52  H  HCH3  0   0.253   2.1411  -30.6849  126.6802
 YWY  H51  H  HCH3  0   0.245   2.5203  -29.0158  126.2588
 YWY  H50  H  HCH3  0   0.252   1.6019  -29.3711  127.7162
 YWY  H42  H  HCR6  0   0.274   1.6566  -24.4337  126.3797
 YWY  H55  H  HCR6  0   0.257  -3.9342  -26.3354  119.8134
 YWY  H62  H  HCH2  0   0.195   4.4151  -28.4474  121.0030
 YWY  H63  H  HCH2  0   0.236   5.7083  -27.2824  120.6971
 YWY  H39  H  HCR6  0   0.249   3.3050  -20.5565  123.8088
 YWY  H40  H  HCR6  0   0.277   2.4507  -22.8775  120.2954
 YWY  H41  H  HCR6  0   0.283   0.4959  -27.5653  122.6697
 YWY  H43  H  HOH1  0   0.447   4.8783  -19.7086  122.1538
 YWY  H53  H  HCR6  0   0.256  -0.5766  -23.7494  120.3909
 YWY  H54  H  HCR6  0   0.257  -2.9854  -24.0538  120.0233
 YWY  H56  H  HCR6  0   0.259  -2.4337  -28.2987  119.9716
 YWY  H57  H  HCR6  0   0.266  -0.0408  -28.0033  120.3425
 YWY  H58  H  HCH1  0   0.287   1.6388  -24.7885  119.9562
 YWY  H59  H  HCH1  0   0.242   1.9854  -27.6372  120.9376
 YWY  H60  H  HCH2  0   0.246   3.7928  -26.2818  121.9125
 YWY  H61  H  HCH2  0   0.229   4.0576  -25.4797  120.3668
 YWY  H65  H  HCH2  0   0.235   3.4404  -28.3615  117.5410
 YWY  H64  H  HCH2  0   0.196   3.0519  -29.1070  119.0954
 YWY  H67  H  HCH2  0   0.231   2.5966  -26.1855  118.3248
 YWY  H66  H  HCH2  0   0.248   1.3680  -27.4251  118.5306
 YWY  H68  H  HCH3  0   0.238   5.3122  -21.4071  120.5155
 YWY  H69  H  HCH3  0   0.235   4.0185  -21.6784  119.3518
 YWY  H70  H  HCH3  0   0.242   4.8090  -20.1096  119.4197
 YWY  C14  C  CT    0   0.162   3.4399  -20.4373  121.0567

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
 YWY  C35  O34  single    1.409  0.020  1.409
 YWY  C35  C36  single    1.520  0.020  1.520
 YWY  O34  C33  single    1.409  0.020  1.409
 YWY  C36  C31  single    1.531  0.020  1.531
 YWY  C16  C14  single    1.527  0.020  1.527
 YWY  C33  C32  single    1.521  0.020  1.521
 YWY  C31  C30  single    1.534  0.020  1.534
 YWY  C31  C32  single    1.529  0.020  1.529
 YWY  C29  C28  aromatic  1.391  0.020  1.391
 YWY  C29  C24  aromatic  1.390  0.020  1.390
 YWY  C28  C27  aromatic  1.386  0.020  1.386
 YWY  C24  C30  single    1.521  0.020  1.521
 YWY  C24  C25  aromatic  1.395  0.020  1.395
 YWY  C27  C26  aromatic  1.390  0.020  1.390
 YWY  C30  N37  single    1.457  0.020  1.457
 YWY  C25  C26  aromatic  1.386  0.020  1.386
 YWY  C14  O15  single    1.413  0.020  1.413
 YWY  C14  C38  single    1.530  0.020  1.530
 YWY  C14  C2   single    1.526  0.020  1.526
 YWY  C3   C2   aromatic  1.388  0.020  1.388
 YWY  C3   C4   aromatic  1.387  0.020  1.387
 YWY  C2   C1   aromatic  1.405  0.020  1.405
 YWY  N37  C4   aromatic  1.373  0.020  1.373
 YWY  N37  C7   aromatic  1.380  0.020  1.380
 YWY  C4   C5   aromatic  1.408  0.020  1.408
 YWY  C7   C9   aromatic  1.389  0.020  1.389
 YWY  C7   C8   aromatic  1.409  0.020  1.409
 YWY  C1   N6   aromatic  1.324  0.020  1.324
 YWY  C9   C10  aromatic  1.392  0.020  1.392
 YWY  C5   N6   aromatic  1.325  0.020  1.325
 YWY  C5   C8   aromatic  1.435  0.020  1.435
 YWY  C21  N17  single    1.446  0.020  1.446
 YWY  C8   C12  aromatic  1.391  0.020  1.391
 YWY  N17  N18  aromatic  1.317  0.020  1.317
 YWY  N17  C13  aromatic  1.352  0.020  1.352
 YWY  C10  C13  single    1.461  0.020  1.461
 YWY  C10  C11  aromatic  1.400  0.020  1.400
 YWY  N18  N19  aromatic  1.290  0.020  1.290
 YWY  C13  C20  aromatic  1.379  0.020  1.379
 YWY  C12  C11  aromatic  1.373  0.020  1.373
 YWY  C11  F23  single    1.343  0.020  1.343
 YWY  N19  C20  aromatic  1.348  0.020  1.348
 YWY  C20  C22  single    1.486  0.020  1.486
 YWY  C16  H44  single    0.970  0.020  1.090
 YWY  C16  H45  single    0.970  0.020  1.090
 YWY  C16  H46  single    0.970  0.020  1.090
 YWY  C21  H47  single    0.970  0.020  1.090
 YWY  C21  H48  single    0.970  0.020  1.090
 YWY  C21  H49  single    0.970  0.020  1.090
 YWY  C22  H52  single    0.970  0.020  1.090
 YWY  C22  H51  single    0.970  0.020  1.090
 YWY  C22  H50  single    0.970  0.020  1.090
 YWY  C12  H42  single    0.930  0.020  1.080
 YWY  C27  H55  single    0.930  0.020  1.080
 YWY  C33  H62  single    0.970  0.020  1.090
 YWY  C33  H63  single    0.970  0.020  1.090
 YWY  C1   H39  single    0.930  0.020  1.080
 YWY  C3   H40  single    0.930  0.020  1.080
 YWY  C9   H41  single    0.930  0.020  1.080
 YWY  O15  H43  single    0.850  0.020  0.980
 YWY  C25  H53  single    0.930  0.020  1.080
 YWY  C26  H54  single    0.930  0.020  1.080
 YWY  C28  H56  single    0.930  0.020  1.080
 YWY  C29  H57  single    0.930  0.020  1.080
 YWY  C30  H58  single    0.970  0.020  1.090
 YWY  C31  H59  single    0.970  0.020  1.090
 YWY  C32  H60  single    0.970  0.020  1.090
 YWY  C32  H61  single    0.970  0.020  1.090
 YWY  C35  H65  single    0.970  0.020  1.090
 YWY  C35  H64  single    0.970  0.020  1.090
 YWY  C36  H67  single    0.970  0.020  1.090
 YWY  C36  H66  single    0.970  0.020  1.090
 YWY  C38  H68  single    0.970  0.020  1.090
 YWY  C38  H69  single    0.970  0.020  1.090
 YWY  C38  H70  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
 YWY  N17  C13  C10  124.14  3.000
 YWY  C10  C13  C20  131.92  3.000
 YWY  N17  C13  C20  103.93  3.000
 YWY  H46  C16  H45  108.41  3.000
 YWY  H46  C16  H44  108.00  3.000
 YWY  H45  C16  H44  107.92  3.000
 YWY  H46  C16  C14  110.46  3.000
 YWY  H45  C16  C14  111.10  3.000
 YWY  H44  C16  C14  110.83  3.000
 YWY  N19  C20  C22  122.91  3.000
 YWY  C22  C20  C13  129.51  3.000
 YWY  N19  C20  C13  107.57  3.000
 YWY  H49  C21  H48  109.11  3.000
 YWY  H49  C21  H47  109.25  3.000
 YWY  H48  C21  H47  109.29  3.000
 YWY  H49  C21  N17  111.02  3.000
 YWY  H48  C21  N17  109.94  3.000
 YWY  H47  C21  N17  108.21  3.000
 YWY  H50  C22  H51  107.59  3.000
 YWY  H50  C22  H52  107.51  3.000
 YWY  H51  C22  H52  108.06  3.000
 YWY  H50  C22  C20  111.68  3.000
 YWY  H51  C22  C20  111.26  3.000
 YWY  H52  C22  C20  110.57  3.000
 YWY  C30  C24  C29  123.76  3.000
 YWY  C30  C24  C25  117.80  3.000
 YWY  C29  C24  C25  118.44  3.000
 YWY  F23  C11  C10  118.01  3.000
 YWY  F23  C11  C12  118.88  3.000
 YWY  C10  C11  C12  123.10  3.000
 YWY  H42  C12  C8   121.59  3.000
 YWY  H42  C12  C11  121.01  3.000
 YWY  C8   C12  C11  117.41  3.000
 YWY  H55  C27  C28  120.27  3.000
 YWY  H55  C27  C26  120.29  3.000
 YWY  C28  C27  C26  119.44  3.000
 YWY  H63  C33  H62  107.46  3.000
 YWY  H63  C33  O34  107.05  3.000
 YWY  H62  C33  O34  110.26  3.000
 YWY  H63  C33  C32  110.53  3.000
 YWY  H62  C33  C32  109.03  3.000
 YWY  O34  C33  C32  112.39  3.000
 YWY  H39  C1   N6   115.85  3.000
 YWY  H39  C1   C2   119.83  3.000
 YWY  N6   C1   C2   124.32  3.000
 YWY  C14  C2   C3   120.22  3.000
 YWY  C3   C2   C1   118.59  3.000
 YWY  C14  C2   C1   121.18  3.000
 YWY  H40  C3   C4   121.55  3.000
 YWY  H40  C3   C2   120.92  3.000
 YWY  C4   C3   C2   117.53  3.000
 YWY  N37  C4   C5   109.54  3.000
 YWY  C5   C4   C3   119.12  3.000
 YWY  N37  C4   C3   131.33  3.000
 YWY  C8   C5   N6   129.80  3.000
 YWY  C8   C5   C4   106.56  3.000
 YWY  N6   C5   C4   123.64  3.000
 YWY  C5   N6   C1   116.79  3.000
 YWY  N37  C7   C9   129.93  3.000
 YWY  C9   C7   C8   120.63  3.000
 YWY  N37  C7   C8   109.44  3.000
 YWY  C7   C8   C5   106.26  3.000
 YWY  C5   C8   C12  132.93  3.000
 YWY  C7   C8   C12  120.82  3.000
 YWY  H41  C9   C10  119.29  3.000
 YWY  H41  C9   C7   121.86  3.000
 YWY  C10  C9   C7   118.85  3.000
 YWY  C9   C10  C11  119.19  3.000
 YWY  C11  C10  C13  120.04  3.000
 YWY  C9   C10  C13  120.77  3.000
 YWY  H43  O15  C14  108.77  3.000
 YWY  N18  N17  C21  120.23  3.000
 YWY  N18  N17  C13  110.84  3.000
 YWY  C21  N17  C13  128.93  3.000
 YWY  N19  N18  N17  108.13  3.000
 YWY  N18  N19  C20  109.52  3.000
 YWY  H53  C25  C26  119.39  3.000
 YWY  H53  C25  C24  119.56  3.000
 YWY  C26  C25  C24  121.05  3.000
 YWY  H54  C26  C25  119.79  3.000
 YWY  H54  C26  C27  120.17  3.000
 YWY  C25  C26  C27  120.03  3.000
 YWY  H56  C28  C29  119.47  3.000
 YWY  H56  C28  C27  120.20  3.000
 YWY  C29  C28  C27  120.33  3.000
 YWY  H57  C29  C28  118.46  3.000
 YWY  H57  C29  C24  120.83  3.000
 YWY  C28  C29  C24  120.71  3.000
 YWY  H58  C30  N37  104.99  3.000
 YWY  H58  C30  C31  105.90  3.000
 YWY  N37  C30  C31  112.55  3.000
 YWY  H58  C30  C24  106.34  3.000
 YWY  N37  C30  C24  109.81  3.000
 YWY  C31  C30  C24  116.33  3.000
 YWY  H59  C31  C36  108.48  3.000
 YWY  H59  C31  C32  107.58  3.000
 YWY  C36  C31  C32  108.17  3.000
 YWY  H59  C31  C30  110.25  3.000
 YWY  C32  C31  C30  111.65  3.000
 YWY  C36  C31  C30  110.59  3.000
 YWY  H61  C32  H60  107.25  3.000
 YWY  H61  C32  C31  109.70  3.000
 YWY  H60  C32  C31  111.48  3.000
 YWY  H61  C32  C33  109.81  3.000
 YWY  H60  C32  C33  108.26  3.000
 YWY  C31  C32  C33  110.28  3.000
 YWY  C35  O34  C33  111.77  3.000
 YWY  H64  C35  H65  107.46  3.000
 YWY  H64  C35  C36  109.33  3.000
 YWY  H65  C35  C36  110.47  3.000
 YWY  H64  C35  O34  110.35  3.000
 YWY  H65  C35  O34  107.05  3.000
 YWY  C36  C35  O34  112.07  3.000
 YWY  H66  C36  H67  106.96  3.000
 YWY  H66  C36  C35  108.73  3.000
 YWY  H67  C36  C35  109.44  3.000
 YWY  H66  C36  C31  111.91  3.000
 YWY  H67  C36  C31  109.12  3.000
 YWY  C35  C36  C31  110.60  3.000
 YWY  C30  N37  C7   126.84  3.000
 YWY  C7   N37  C4   108.20  3.000
 YWY  C30  N37  C4   124.95  3.000
 YWY  H70  C38  H69  107.52  3.000
 YWY  H70  C38  H68  108.47  3.000
 YWY  H69  C38  H68  107.70  3.000
 YWY  H70  C38  C14  109.78  3.000
 YWY  H69  C38  C14  112.11  3.000
 YWY  H68  C38  C14  111.12  3.000
 YWY  C38  C14  O15  109.67  3.000
 YWY  C38  C14  C2   110.63  3.000
 YWY  O15  C14  C2   111.07  3.000
 YWY  C2   C14  C16  109.01  3.000
 YWY  C38  C14  C16  110.36  3.000
 YWY  O15  C14  C16  106.00  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
 YWY  CONST_01  N19  N18  N17  C13     0.00   0.0  0
 YWY  CONST_02  C7   C9   C10  C13   180.00   0.0  0
 YWY  CONST_03  C12  C11  C10  C13   180.00   0.0  0
 YWY  CONST_04  N18  N19  C20  C13     0.00   0.0  0
 YWY  CONST_05  N18  N17  C13  C20     0.00   0.0  0
 YWY  CONST_08  N17  N18  N19  C20     0.00   0.0  0
 YWY  CONST_09  C27  C28  C29  C24     0.00   0.0  0
 YWY  CONST_10  C27  C26  C25  C24     0.00   0.0  0
 YWY  CONST_11  C7   C9   C10  C11     0.00   0.0  0
 YWY  CONST_13  C7   C8   C12  C11     0.00   0.0  0
 YWY  CONST_14  C5   C8   C12  C11   180.00   0.0  0
 YWY  CONST_15  N37  C7   C8   C12   180.00   0.0  0
 YWY  CONST_16  C9   C7   C8   C12     0.00   0.0  0
 YWY  CONST_17  C4   C5   C8   C12   180.00   0.0  0
 YWY  CONST_18  N6   C5   C8   C12     0.00   0.0  0
 YWY  CONST_19  C9   C10  C11  C12     0.00   0.0  0
 YWY  CONST_20  C4   C3   C2   C1      0.00   0.0  0
 YWY  CONST_21  C4   C5   N6   C1      0.00   0.0  0
 YWY  CONST_22  C8   C5   N6   C1    180.00   0.0  0
 YWY  CONST_23  N37  C4   C3   C2    180.00   0.0  0
 YWY  CONST_24  C5   C4   C3   C2      0.00   0.0  0
 YWY  CONST_25  C5   N6   C1   C2      0.00   0.0  0
 YWY  CONST_26  N6   C1   C2   C3      0.00   0.0  0
 YWY  CONST_27  C7   N37  C4   C3    180.00   0.0  0
 YWY  CONST_28  N6   C5   C4   C3      0.00   0.0  0
 YWY  CONST_29  C8   C5   C4   C3    180.00   0.0  0
 YWY  CONST_30  C9   C7   N37  C4    180.00   0.0  0
 YWY  CONST_31  C8   C7   N37  C4      0.00   0.0  0
 YWY  CONST_32  C7   C8   C5   C4      0.00   0.0  0
 YWY  CONST_33  C7   N37  C4   C5      0.00   0.0  0
 YWY  CONST_34  N37  C7   C8   C5      0.00   0.0  0
 YWY  CONST_35  C9   C7   C8   C5    180.00   0.0  0
 YWY  CONST_36  N37  C4   C5   N6    180.00   0.0  0
 YWY  CONST_37  C7   C8   C5   N6    180.00   0.0  0
 YWY  CONST_38  C10  C9   C7   C8      0.00   0.0  0
 YWY  CONST_39  N37  C4   C5   C8      0.00   0.0  0
 YWY  CONST_40  C10  C11  C12  C8      0.00   0.0  0
 YWY  CONST_42  N37  C7   C9   C10   180.00   0.0  0
 YWY  CONST_43  N18  N17  C13  C10   180.00   0.0  0
 YWY  CONST_44  N19  C20  C13  C10   180.00   0.0  0
 YWY  CONST_45  N19  C20  C13  N17     0.00   0.0  0
 YWY  CONST_46  C28  C29  C24  C25     0.00   0.0  0
 YWY  CONST_47  C28  C27  C26  C25     0.00   0.0  0
 YWY  CONST_48  C29  C28  C27  C26     0.00   0.0  0
 YWY  CONST_49  C29  C24  C25  C26     0.00   0.0  0
 YWY  CONST_50  F23  C11  C10  C13     0.00   0.0  0
 YWY  CONST_51  C21  N17  C13  C20   180.00   0.0  0
 YWY  CONST_52  N19  N18  N17  C21   180.00   0.0  0
 YWY  CONST_53  C10  C13  N17  C21     0.00   0.0  0
 YWY  CONST_54  N17  C13  C20  C22   180.00   0.0  0
 YWY  CONST_55  C10  C13  C20  C22     0.00   0.0  0
 YWY  CONST_56  N18  N19  C20  C22   180.00   0.0  0
 YWY  CONST_57  C30  N37  C4   C3      0.00   0.0  0
 YWY  CONST_58  C14  C2   C3   C4    180.00   0.0  0
 YWY  CONST_59  C30  N37  C4   C5    180.00   0.0  0
 YWY  CONST_60  C14  C2   C1   N6    180.00   0.0  0
 YWY  CONST_61  C30  N37  C7   C8    180.00   0.0  0
 YWY  CONST_62  F23  C11  C12  C8    180.00   0.0  0
 YWY  CONST_63  C30  N37  C7   C9      0.00   0.0  0
 YWY  CONST_64  F23  C11  C10  C9    180.00   0.0  0
 YWY  CONST_65  C30  C24  C25  C26   180.00   0.0  0
 YWY  CONST_66  C30  C24  C29  C28   180.00   0.0  0
 YWY  CONST_67  H41  C9   C10  C13     0.00   0.0  0
 YWY  CONST_68  H56  C28  C29  C24   180.00   0.0  0
 YWY  CONST_69  H54  C26  C25  C24   180.00   0.0  0
 YWY  CONST_70  H41  C9   C10  C11   180.00   0.0  0
 YWY  CONST_71  H57  C29  C28  C27   180.00   0.0  0
 YWY  CONST_72  H53  C25  C26  C27   180.00   0.0  0
 YWY  CONST_73  H40  C3   C2   C1    180.00   0.0  0
 YWY  CONST_74  H39  C1   C2   C3    180.00   0.0  0
 YWY  CONST_75  H40  C3   C4   C5    180.00   0.0  0
 YWY  CONST_76  H39  C1   N6   C5    180.00   0.0  0
 YWY  CONST_77  H42  C12  C8   C5      0.00   0.0  0
 YWY  CONST_78  H42  C12  C8   C7    180.00   0.0  0
 YWY  CONST_79  H41  C9   C7   C8    180.00   0.0  0
 YWY  CONST_80  H42  C12  C11  C10   180.00   0.0  0
 YWY  CONST_81  H57  C29  C24  C25   180.00   0.0  0
 YWY  CONST_82  H55  C27  C26  C25   180.00   0.0  0
 YWY  CONST_83  H56  C28  C27  C26   180.00   0.0  0
 YWY  CONST_84  H54  C26  C27  C28   180.00   0.0  0
 YWY  CONST_85  H55  C27  C28  C29   180.00   0.0  0
 YWY  CONST_86  H53  C25  C24  C29   180.00   0.0  0
 YWY  CONST_87  H40  C3   C4   N37     0.00   0.0  0
 YWY  CONST_88  H41  C9   C7   N37     0.00   0.0  0
 YWY  Var_01    C36  C35  O34  C33    59.12  30.0  1
 YWY  Var_02    O34  C35  C36  C31   -56.78  30.0  1
 YWY  Var_03    O34  C33  C32  C31    56.88  30.0  1
 YWY  Var_04    C35  O34  C33  C32   -59.35  30.0  1
 YWY  Var_05    H65  C35  O34  C33  -179.62  30.0  1
 YWY  Var_06    H64  C35  O34  C33   -62.98  30.0  1
 YWY  Var_07    H65  C35  C36  C31  -176.05  30.0  1
 YWY  Var_08    H64  C35  C36  C31    65.90  30.0  1
 YWY  Var_09    H62  C33  C32  C31   -65.68  30.0  1
 YWY  Var_10    H63  C33  C32  C31   176.41  30.0  1
 YWY  Var_11    H67  C36  C35  O34    63.47  30.0  1
 YWY  Var_12    H66  C36  C35  O34   179.97  30.0  1
 YWY  Var_13    H60  C32  C33  O34   179.10  30.0  1
 YWY  Var_14    H61  C32  C33  O34   -64.12  30.0  1
 YWY  Var_15    H62  C33  O34  C35    62.52  30.0  1
 YWY  Var_16    H63  C33  O34  C35   179.12  30.0  1
 YWY  Var_17    C3   C2   C14  C16    70.23  30.0  2
 YWY  Var_18    C1   C2   C14  C16  -108.24  30.0  2
 YWY  Var_19    O15  C14  C2   C1      8.20  30.0  3
 YWY  Var_20    C38  C14  C2   C1    130.24  30.0  3
 YWY  Var_21    O15  C14  C2   C3   -173.33  30.0  3
 YWY  Var_22    C38  C14  C2   C3    -51.30  30.0  3
 YWY  Var_23    H47  C21  N17  C13  -159.65  30.0  2
 YWY  Var_24    H48  C21  N17  C13   -40.36  30.0  2
 YWY  Var_25    H49  C21  N17  C13    80.47  30.0  2
 YWY  Var_26    H52  C22  C20  C13  -146.30  30.0  2
 YWY  Var_27    H51  C22  C20  C13   -26.21  30.0  2
 YWY  Var_28    H50  C22  C20  C13    94.03  30.0  2
 YWY  Var_29    H47  C21  N17  N18    20.78  30.0  2
 YWY  Var_30    H48  C21  N17  N18   140.07  30.0  2
 YWY  Var_31    H49  C21  N17  N18   -99.10  30.0  2
 YWY  Var_32    H52  C22  C20  N19    33.24  30.0  2
 YWY  Var_33    H51  C22  C20  N19   153.33  30.0  2
 YWY  Var_34    H50  C22  C20  N19   -86.42  30.0  2
 YWY  Var_35    H44  C16  C14  C2    -60.06  30.0  3
 YWY  Var_36    H45  C16  C14  C2     59.92  30.0  3
 YWY  Var_37    H46  C16  C14  C2   -179.72  30.0  3
 YWY  Var_38    H68  C38  C14  C2    -58.50  30.0  3
 YWY  Var_39    H69  C38  C14  C2     62.08  30.0  3
 YWY  Var_40    H70  C38  C14  C2   -178.49  30.0  3
 YWY  Var_41    H68  C38  C14  C16  -179.23  30.0  3
 YWY  Var_42    H69  C38  C14  C16   -58.65  30.0  3
 YWY  Var_43    H70  C38  C14  C16    60.78  30.0  3
 YWY  Var_44    H44  C16  C14  O15  -179.69  30.0  3
 YWY  Var_45    H45  C16  C14  O15   -59.71  30.0  3
 YWY  Var_46    H46  C16  C14  O15    60.65  30.0  3
 YWY  Var_47    H68  C38  C14  O15    64.36  30.0  3
 YWY  Var_48    H69  C38  C14  O15  -175.07  30.0  3
 YWY  Var_49    H70  C38  C14  O15   -55.64  30.0  3
 YWY  Var_50    H44  C16  C14  C38    61.63  30.0  3
 YWY  Var_51    H45  C16  C14  C38  -178.39  30.0  3
 YWY  Var_52    H46  C16  C14  C38   -58.03  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
 YWY  chir_01  C30  C31  C24  N37  negativ
 YWY  chir_02  C31  C36  C30  C32  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
 YWY  plan-1  C13  0.020
 YWY  plan-1  C20  0.020
 YWY  plan-1  C21  0.020
 YWY  plan-1  C22  0.020
 YWY  plan-1  C10  0.020
 YWY  plan-1  N17  0.020
 YWY  plan-1  N18  0.020
 YWY  plan-1  N19  0.020
 YWY  plan-2  C24  0.020
 YWY  plan-2  C27  0.020
 YWY  plan-2  C25  0.020
 YWY  plan-2  C26  0.020
 YWY  plan-2  C28  0.020
 YWY  plan-2  C29  0.020
 YWY  plan-2  C30  0.020
 YWY  plan-2  H55  0.020
 YWY  plan-2  H53  0.020
 YWY  plan-2  H54  0.020
 YWY  plan-2  H56  0.020
 YWY  plan-2  H57  0.020
 YWY  plan-3  C13  0.020
 YWY  plan-3  C11  0.020
 YWY  plan-3  C12  0.020
 YWY  plan-3  C1   0.020
 YWY  plan-3  C2   0.020
 YWY  plan-3  C3   0.020
 YWY  plan-3  C4   0.020
 YWY  plan-3  C5   0.020
 YWY  plan-3  N6   0.020
 YWY  plan-3  C7   0.020
 YWY  plan-3  C8   0.020
 YWY  plan-3  C9   0.020
 YWY  plan-3  C10  0.020
 YWY  plan-3  F23  0.020
 YWY  plan-3  C30  0.020
 YWY  plan-3  N37  0.020
 YWY  plan-3  H42  0.020
 YWY  plan-3  H39  0.020
 YWY  plan-3  H40  0.020
 YWY  plan-3  H41  0.020
 YWY  plan-3  C14  0.020

