# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 14:06:49 2022
#   Inital geometry file: a 163 line input string
#   Ligand name: 9-(cyclopropylmethyl)-7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-9H-carbazole-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1CN(C[C@@H](C)O1)C(=O)c2ccc3c(c2)n(CC4CC4)c5c(cc(cc35)c6c(C)onc6C)C(N)=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
 YW1  YW1  "9-(cyclopropylmethyl)-7-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-9H-carbazole-1-carboxamide"
  ligand  69  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 OK (reasonable std)
;

data_comp_YW1
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
 YW1  N14  N  NR5   0  -0.635  155.2558  76.1314  31.6899
 YW1  C13  C  CR16  0  -0.329  157.5403  75.8541  30.7024
 YW1  C18  C  C     0   0.511  159.9073  75.7441  29.9160
 YW1  C15  C  CR5   0  -0.181  153.4535  80.7547  34.3398
 YW1  C21  C  CH2   0  -0.311  158.6914  75.7938  27.7442
 YW1  C22  C  CH1   0   0.052  159.3491  76.5460  26.5909
 YW1  C24  C  CH1   0   0.040  161.3324  75.2894  26.8326
 YW1  C11  C  CR56  0   0.072  156.7828  77.7954  31.9598
 YW1  C12  C  CR56  0   0.377  156.5474  76.5247  31.4090
 YW1  C27  C  CH3   0  -0.686  158.3255  76.9656  25.5571
 YW1  C1   C  CR56  0   0.335  154.6352  77.1422  32.3917
 YW1  C2   C  CR56  0   0.077  155.5515  78.2019  32.5731
 YW1  C3   C  CR16  0  -0.442  155.1829  79.3783  33.2108
 YW1  C4   C  CR6   0   0.057  153.8832  79.5260  33.6713
 YW1  C5   C  CR16  0  -0.347  152.9819  78.4674  33.4915
 YW1  C6   C  CR6   0  -0.061  153.3247  77.2720  32.8749
 YW1  C7   C  C     0   0.450  152.3124  76.1686  32.9110
 YW1  C8   C  CR6   0  -0.089  158.7782  76.4666  30.5803
 YW1  C9   C  CR16  0  -0.288  159.0310  77.7192  31.1577
 YW1  C10  C  CR16  0  -0.365  158.0327  78.3946  31.8315
 YW1  O16  O  O     0  -0.461  152.5507  75.1042  33.4625
 YW1  N17  N  NH2   0  -0.783  151.1339  76.4666  32.3486
 YW1  N19  N  NT    0  -0.464  159.7060  75.2975  28.6568
 YW1  O20  O  O     0  -0.477  160.9427  75.5503  30.5381
 YW1  O23  O  O2    0  -0.490  160.3202  75.7417  25.9541
 YW1  C25  C  CH2   0  -0.310  160.7179  74.5036  27.9835
 YW1  C26  C  CH3   0  -0.685  162.3030  74.4434  26.0376
 YW1  C28  C  CH2   0  -0.377  154.6226  74.9836  31.0633
 YW1  C29  C  CH1   0  -0.249  153.7935  75.3621  29.8645
 YW1  C30  C  CH2   0  -0.488  154.4570  75.6143  28.5461
 YW1  C31  C  CH2   0  -0.485  153.6348  74.3775  28.7487
 YW1  C32  C  CR5   0   0.415  154.0756  81.4404  35.3356
 YW1  O33  O  O     0  -0.344  153.3582  82.5252  35.6363
 YW1  N34  N  N     0  -0.180  152.2466  82.5831  34.8460
 YW1  C35  C  CR5   0   0.246  152.2888  81.5367  34.0751
 YW1  C36  C  CH3   0  -0.750  151.2262  81.2820  33.0662
 YW1  C37  C  CH3   0  -0.761  155.3223  81.2034  36.0978
 YW1  H42  H  HCR6  0   0.279  157.3671  74.8826  30.2573
 YW1  H46  H  HCH2  0   0.244  158.1108  74.9499  27.3552
 YW1  H47  H  HCH1  0   0.206  159.8334  77.4420  27.0115
 YW1  H48  H  HCH1  0   0.209  161.8636  76.1556  27.2576
 YW1  H55  H  HCH3  0   0.234  157.5809  77.6201  26.0099
 YW1  H54  H  HCH3  0   0.243  158.7959  77.5121  24.7399
 YW1  H56  H  HCH3  0   0.230  157.8076  76.1000  25.1412
 YW1  H38  H  HCR6  0   0.258  155.8998  80.1834  33.3197
 YW1  H39  H  HCR6  0   0.266  151.9805  78.5677  33.8922
 YW1  H40  H  HCR6  0   0.256  160.0113  78.1658  31.0577
 YW1  H41  H  HCR6  0   0.253  158.2236  79.3727  32.2554
 YW1  H43  H  HNH2  0   0.406  150.3679  75.8129  32.3917
 YW1  H44  H  HNH2  0   0.415  150.9817  77.3321  31.8593
 YW1  H50  H  HCH2  0   0.247  160.2440  73.5947  27.5958
 YW1  H49  H  HCH2  0   0.266  161.4871  74.2061  28.6918
 YW1  H53  H  HCH3  0   0.234  163.1159  74.1001  26.6775
 YW1  H51  H  HCH3  0   0.228  161.8075  73.5658  25.6195
 YW1  H52  H  HCH3  0   0.242  162.7406  75.0151  25.2193
 YW1  H57  H  HCH2  0   0.285  154.0255  74.4559  31.8026
 YW1  H58  H  HCH2  0   0.274  155.4123  74.2924  30.7687
 YW1  H59  H  HCH1  0   0.260  152.9236  75.9726  30.0828
 YW1  H60  H  HCH2  0   0.254  155.5329  75.5012  28.4824
 YW1  H61  H  HCH2  0   0.252  154.0578  76.3999  27.9180
 YW1  H62  H  HCH2  0   0.254  152.6715  74.3119  28.2604
 YW1  H63  H  HCH2  0   0.248  154.1569  73.4314  28.8281
 YW1  H65  H  HCH3  0   0.264  150.5951  82.1591  32.9370
 YW1  H64  H  HCH3  0   0.257  151.6643  81.0232  32.1025
 YW1  H66  H  HCH3  0   0.261  150.5893  80.4499  33.3675
 YW1  H69  H  HCH3  0   0.271  155.1682  81.3633  37.1649
 YW1  H68  H  HCH3  0   0.264  155.6640  80.1812  35.9489
 YW1  H67  H  HCH3  0   0.270  156.1205  81.8726  35.7724
 YW1  H45  H  HCH2  0   0.276  158.0038  76.4625  28.2559

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
 YW1  C27  C22  single    1.514  0.020  1.514
 YW1  O23  C22  single    1.413  0.020  1.413
 YW1  O23  C24  single    1.415  0.020  1.415
 YW1  C26  C24  single    1.513  0.020  1.513
 YW1  C22  C21  single    1.526  0.020  1.526
 YW1  C24  C25  single    1.523  0.020  1.523
 YW1  C21  N19  single    1.452  0.020  1.452
 YW1  C25  N19  single    1.452  0.020  1.452
 YW1  C30  C31  single    1.499  0.020  1.499
 YW1  C30  C29  single    1.497  0.020  1.497
 YW1  N19  C18  single    1.351  0.020  1.351
 YW1  C31  C29  single    1.497  0.020  1.497
 YW1  C29  C28  single    1.506  0.020  1.506
 YW1  C18  C8   single    1.496  0.020  1.496
 YW1  C18  O20  double    1.223  0.020  1.223
 YW1  C8   C13  aromatic  1.387  0.020  1.387
 YW1  C8   C9   aromatic  1.402  0.020  1.402
 YW1  C13  C12  aromatic  1.391  0.020  1.391
 YW1  C28  N14  single    1.453  0.020  1.453
 YW1  C9   C10  aromatic  1.381  0.020  1.381
 YW1  C12  N14  aromatic  1.379  0.020  1.379
 YW1  C12  C11  aromatic  1.405  0.020  1.405
 YW1  N14  C1   aromatic  1.378  0.020  1.378
 YW1  C10  C11  aromatic  1.392  0.020  1.392
 YW1  N17  C7   single    1.339  0.020  1.339
 YW1  C11  C2   aromatic  1.434  0.020  1.434
 YW1  C1   C2   aromatic  1.413  0.020  1.413
 YW1  C1   C6   aromatic  1.403  0.020  1.403
 YW1  C2   C3   aromatic  1.388  0.020  1.388
 YW1  C7   C6   single    1.498  0.020  1.498
 YW1  C7   O16  double    1.222  0.020  1.222
 YW1  C6   C5   aromatic  1.388  0.020  1.388
 YW1  C3   C4   aromatic  1.387  0.020  1.387
 YW1  C36  C35  single    1.487  0.020  1.487
 YW1  C5   C4   aromatic  1.402  0.020  1.402
 YW1  C4   C15  single    1.463  0.020  1.463
 YW1  C35  C15  aromatic  1.428  0.020  1.428
 YW1  C35  N34  aromatic  1.300  0.020  1.300
 YW1  C15  C32  aromatic  1.360  0.020  1.360
 YW1  N34  O33  aromatic  1.365  0.020  1.365
 YW1  C32  O33  aromatic  1.335  0.020  1.335
 YW1  C32  C37  single    1.480  0.020  1.480
 YW1  C13  H42  single    0.930  0.020  1.080
 YW1  C21  H45  single    0.970  0.020  1.090
 YW1  C21  H46  single    0.970  0.020  1.090
 YW1  C22  H47  single    0.970  0.020  1.090
 YW1  C24  H48  single    0.970  0.020  1.090
 YW1  C27  H55  single    0.970  0.020  1.090
 YW1  C27  H54  single    0.970  0.020  1.090
 YW1  C27  H56  single    0.970  0.020  1.090
 YW1  C3   H38  single    0.930  0.020  1.080
 YW1  C5   H39  single    0.930  0.020  1.080
 YW1  C9   H40  single    0.930  0.020  1.080
 YW1  C10  H41  single    0.930  0.020  1.080
 YW1  N17  H43  single    0.860  0.020  1.020
 YW1  N17  H44  single    0.860  0.020  1.020
 YW1  C25  H50  single    0.970  0.020  1.090
 YW1  C25  H49  single    0.970  0.020  1.090
 YW1  C26  H53  single    0.970  0.020  1.090
 YW1  C26  H51  single    0.970  0.020  1.090
 YW1  C26  H52  single    0.970  0.020  1.090
 YW1  C28  H57  single    0.970  0.020  1.090
 YW1  C28  H58  single    0.970  0.020  1.090
 YW1  C29  H59  single    0.970  0.020  1.090
 YW1  C30  H60  single    0.970  0.020  1.090
 YW1  C30  H61  single    0.970  0.020  1.090
 YW1  C31  H62  single    0.970  0.020  1.090
 YW1  C31  H63  single    0.970  0.020  1.090
 YW1  C36  H65  single    0.970  0.020  1.090
 YW1  C36  H64  single    0.970  0.020  1.090
 YW1  C36  H66  single    0.970  0.020  1.090
 YW1  C37  H69  single    0.970  0.020  1.090
 YW1  C37  H68  single    0.970  0.020  1.090
 YW1  C37  H67  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
 YW1  C28  N14  C1   127.07  3.000
 YW1  C1   N14  C12  108.44  3.000
 YW1  C28  N14  C12  123.06  3.000
 YW1  H42  C13  C8   120.20  3.000
 YW1  H42  C13  C12  121.83  3.000
 YW1  C8   C13  C12  117.97  3.000
 YW1  O20  C18  N19  123.21  3.000
 YW1  O20  C18  C8   119.30  3.000
 YW1  N19  C18  C8   117.45  3.000
 YW1  C35  C15  C32  103.47  3.000
 YW1  C32  C15  C4   128.58  3.000
 YW1  C35  C15  C4   127.94  3.000
 YW1  H46  C21  H45  107.80  3.000
 YW1  H46  C21  N19  109.28  3.000
 YW1  H45  C21  N19  110.88  3.000
 YW1  H46  C21  C22  109.86  3.000
 YW1  H45  C21  C22  108.97  3.000
 YW1  N19  C21  C22  110.02  3.000
 YW1  H47  C22  O23  109.45  3.000
 YW1  H47  C22  C27  109.41  3.000
 YW1  O23  C22  C27  108.34  3.000
 YW1  H47  C22  C21  107.57  3.000
 YW1  O23  C22  C21  110.87  3.000
 YW1  C27  C22  C21  111.18  3.000
 YW1  H48  C24  C26  109.46  3.000
 YW1  H48  C24  C25  107.98  3.000
 YW1  C26  C24  C25  111.56  3.000
 YW1  H48  C24  O23  109.47  3.000
 YW1  C25  C24  O23  110.21  3.000
 YW1  C26  C24  O23  108.15  3.000
 YW1  C10  C11  C2   133.49  3.000
 YW1  C2   C11  C12  106.27  3.000
 YW1  C10  C11  C12  120.25  3.000
 YW1  C11  C12  C13  121.04  3.000
 YW1  C11  C12  N14  109.57  3.000
 YW1  C13  C12  N14  129.38  3.000
 YW1  H56  C27  H54  108.47  3.000
 YW1  H56  C27  H55  108.09  3.000
 YW1  H54  C27  H55  107.77  3.000
 YW1  H56  C27  C22  111.18  3.000
 YW1  H54  C27  C22  111.05  3.000
 YW1  H55  C27  C22  110.16  3.000
 YW1  C6   C1   C2   119.50  3.000
 YW1  C6   C1   N14  131.60  3.000
 YW1  C2   C1   N14  108.87  3.000
 YW1  C3   C2   C1   121.50  3.000
 YW1  C3   C2   C11  131.65  3.000
 YW1  C1   C2   C11  106.82  3.000
 YW1  H38  C3   C4   120.50  3.000
 YW1  H38  C3   C2   120.02  3.000
 YW1  C4   C3   C2   119.45  3.000
 YW1  C5   C4   C3   118.66  3.000
 YW1  C5   C4   C15  120.26  3.000
 YW1  C3   C4   C15  121.09  3.000
 YW1  H39  C5   C6   118.19  3.000
 YW1  H39  C5   C4   118.48  3.000
 YW1  C6   C5   C4   123.26  3.000
 YW1  C7   C6   C5   117.18  3.000
 YW1  C5   C6   C1   117.61  3.000
 YW1  C7   C6   C1   124.86  3.000
 YW1  N17  C7   O16  123.69  3.000
 YW1  O16  C7   C6   121.37  3.000
 YW1  N17  C7   C6   114.88  3.000
 YW1  C9   C8   C18  118.57  3.000
 YW1  C9   C8   C13  121.28  3.000
 YW1  C18  C8   C13  119.97  3.000
 YW1  H40  C9   C10  119.89  3.000
 YW1  H40  C9   C8   119.60  3.000
 YW1  C10  C9   C8   120.50  3.000
 YW1  H41  C10  C9   120.36  3.000
 YW1  H41  C10  C11  120.73  3.000
 YW1  C9   C10  C11  118.92  3.000
 YW1  H44  N17  H43  117.64  3.000
 YW1  H44  N17  C7   121.93  3.000
 YW1  H43  N17  C7   120.43  3.000
 YW1  C25  N19  C21  112.48  3.000
 YW1  C25  N19  C18  120.61  3.000
 YW1  C21  N19  C18  125.23  3.000
 YW1  C24  O23  C22  113.20  3.000
 YW1  H49  C25  H50  108.03  3.000
 YW1  H49  C25  N19  109.92  3.000
 YW1  H50  C25  N19  108.44  3.000
 YW1  H49  C25  C24  110.36  3.000
 YW1  H50  C25  C24  109.57  3.000
 YW1  N19  C25  C24  110.46  3.000
 YW1  H52  C26  H51  108.45  3.000
 YW1  H52  C26  H53  107.86  3.000
 YW1  H51  C26  H53  108.07  3.000
 YW1  H52  C26  C24  111.02  3.000
 YW1  H51  C26  C24  111.08  3.000
 YW1  H53  C26  C24  110.24  3.000
 YW1  H58  C28  H57  105.90  3.000
 YW1  H58  C28  C29  110.07  3.000
 YW1  H57  C28  C29  111.16  3.000
 YW1  H58  C28  N14  107.56  3.000
 YW1  H57  C28  N14  109.24  3.000
 YW1  C29  C28  N14  112.63  3.000
 YW1  H59  C29  C31  115.80  3.000
 YW1  H59  C29  C30  115.96  3.000
 YW1  C31  C29  C30   60.09  3.000
 YW1  H59  C29  C28  115.01  3.000
 YW1  C31  C29  C28  119.11  3.000
 YW1  C30  C29  C28  119.95  3.000
 YW1  H61  C30  H60  114.07  3.000
 YW1  H61  C30  C31  118.36  3.000
 YW1  H60  C30  C31  117.81  3.000
 YW1  H61  C30  C29  118.02  3.000
 YW1  H60  C30  C29  118.30  3.000
 YW1  C31  C30  C29   59.93  3.000
 YW1  H63  C31  H62  114.16  3.000
 YW1  H63  C31  C30  117.77  3.000
 YW1  H62  C31  C30  118.51  3.000
 YW1  H63  C31  C29  117.95  3.000
 YW1  H62  C31  C29  118.08  3.000
 YW1  C30  C31  C29   59.98  3.000
 YW1  C37  C32  O33  117.83  3.000
 YW1  C37  C32  C15  132.97  3.000
 YW1  O33  C32  C15  109.20  3.000
 YW1  N34  O33  C32  109.99  3.000
 YW1  C35  N34  O33  106.42  3.000
 YW1  C36  C35  N34  121.12  3.000
 YW1  N34  C35  C15  110.94  3.000
 YW1  C36  C35  C15  127.94  3.000
 YW1  H66  C36  H64  107.33  3.000
 YW1  H66  C36  H65  108.01  3.000
 YW1  H64  C36  H65  108.63  3.000
 YW1  H66  C36  C35  111.14  3.000
 YW1  H64  C36  C35  110.69  3.000
 YW1  H65  C36  C35  110.91  3.000
 YW1  H67  C37  H68  107.80  3.000
 YW1  H67  C37  H69  107.78  3.000
 YW1  H68  C37  H69  108.43  3.000
 YW1  H67  C37  C32  111.36  3.000
 YW1  H68  C37  C32  110.15  3.000
 YW1  H69  C37  C32  111.19  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
 YW1  CONST_01  C8   C13  C12  N14   180.00   0.0  0
 YW1  CONST_02  C10  C11  C12  N14   180.00   0.0  0
 YW1  CONST_03  C2   C11  C12  N14     0.00   0.0  0
 YW1  CONST_04  C11  C2   C1   N14     0.00   0.0  0
 YW1  CONST_05  C3   C2   C1   N14   180.00   0.0  0
 YW1  CONST_06  C5   C6   C1   N14   180.00   0.0  0
 YW1  CONST_07  C10  C9   C8   C13     0.00   0.0  0
 YW1  CONST_08  C1   N14  C12  C13   180.00   0.0  0
 YW1  CONST_09  C10  C11  C12  C13     0.00   0.0  0
 YW1  CONST_10  C2   C11  C12  C13   180.00   0.0  0
 YW1  CONST_11  C2   C3   C4   C15   180.00   0.0  0
 YW1  CONST_12  C6   C5   C4   C15   180.00   0.0  0
 YW1  CONST_13  O33  N34  C35  C15     0.00   0.0  0
 YW1  CONST_14  N34  O33  C32  C15     0.00   0.0  0
 YW1  CONST_15  C8   C13  C12  C11     0.00   0.0  0
 YW1  CONST_16  C1   N14  C12  C11     0.00   0.0  0
 YW1  CONST_17  C8   C9   C10  C11     0.00   0.0  0
 YW1  CONST_18  C6   C1   C2   C11   180.00   0.0  0
 YW1  CONST_19  C4   C3   C2   C11   180.00   0.0  0
 YW1  CONST_20  C9   C8   C13  C12     0.00   0.0  0
 YW1  CONST_21  C2   C1   N14  C12     0.00   0.0  0
 YW1  CONST_22  C6   C1   N14  C12   180.00   0.0  0
 YW1  CONST_23  C9   C10  C11  C12     0.00   0.0  0
 YW1  CONST_24  C1   C2   C11  C12     0.00   0.0  0
 YW1  CONST_25  C3   C2   C11  C12   180.00   0.0  0
 YW1  CONST_26  C10  C11  C2   C1    180.00   0.0  0
 YW1  CONST_27  C4   C3   C2   C1      0.00   0.0  0
 YW1  CONST_28  C4   C5   C6   C1      0.00   0.0  0
 YW1  CONST_29  C9   C10  C11  C2    180.00   0.0  0
 YW1  CONST_30  C5   C6   C1   C2      0.00   0.0  0
 YW1  CONST_31  C5   C4   C3   C2      0.00   0.0  0
 YW1  CONST_32  C10  C11  C2   C3      0.00   0.0  0
 YW1  CONST_33  C6   C1   C2   C3      0.00   0.0  0
 YW1  CONST_34  C6   C5   C4   C3      0.00   0.0  0
 YW1  CONST_37  N34  C35  C15  C4    180.00   0.0  0
 YW1  CONST_38  O33  C32  C15  C4    180.00   0.0  0
 YW1  CONST_41  N34  C35  C15  C32     0.00   0.0  0
 YW1  CONST_42  C35  N34  O33  C32     0.00   0.0  0
 YW1  CONST_43  C35  C15  C32  O33     0.00   0.0  0
 YW1  CONST_44  C7   C6   C1   N14     0.00   0.0  0
 YW1  CONST_45  C28  N14  C12  C13     0.00   0.0  0
 YW1  CONST_46  C12  C13  C8   C18   180.00   0.0  0
 YW1  CONST_47  C10  C9   C8   C18   180.00   0.0  0
 YW1  CONST_48  C28  N14  C12  C11   180.00   0.0  0
 YW1  CONST_49  C28  N14  C1   C2    180.00   0.0  0
 YW1  CONST_50  C7   C6   C1   C2    180.00   0.0  0
 YW1  CONST_51  C7   C6   C5   C4    180.00   0.0  0
 YW1  CONST_52  C36  C35  C15  C4      0.00   0.0  0
 YW1  CONST_53  C37  C32  C15  C4      0.00   0.0  0
 YW1  CONST_54  C28  N14  C1   C6      0.00   0.0  0
 YW1  CONST_55  C36  C35  C15  C32   180.00   0.0  0
 YW1  CONST_56  C36  C35  N34  O33   180.00   0.0  0
 YW1  CONST_57  C37  C32  O33  N34   180.00   0.0  0
 YW1  CONST_58  C37  C32  C15  C35   180.00   0.0  0
 YW1  CONST_60  C25  N19  C18  C8    180.00   0.0  0
 YW1  CONST_61  H42  C13  C12  N14     0.00   0.0  0
 YW1  CONST_62  H40  C9   C8   C13   180.00   0.0  0
 YW1  CONST_63  H38  C3   C4   C15     0.00   0.0  0
 YW1  CONST_64  H39  C5   C4   C15     0.00   0.0  0
 YW1  CONST_65  H42  C13  C12  C11   180.00   0.0  0
 YW1  CONST_66  H40  C9   C10  C11   180.00   0.0  0
 YW1  CONST_67  H38  C3   C2   C11     0.00   0.0  0
 YW1  CONST_68  H41  C10  C11  C12   180.00   0.0  0
 YW1  CONST_69  H38  C3   C2   C1    180.00   0.0  0
 YW1  CONST_70  H39  C5   C6   C1    180.00   0.0  0
 YW1  CONST_71  H41  C10  C11  C2      0.00   0.0  0
 YW1  CONST_72  H39  C5   C4   C3    180.00   0.0  0
 YW1  CONST_73  H38  C3   C4   C5    180.00   0.0  0
 YW1  CONST_74  H41  C10  C9   C8    180.00   0.0  0
 YW1  CONST_75  H42  C13  C8   C9    180.00   0.0  0
 YW1  CONST_77  C25  N19  C18  O20     0.00   0.0  0
 YW1  CONST_78  H43  N17  C7   C6    180.00   0.0  0
 YW1  CONST_79  H44  N17  C7   C6      0.00   0.0  0
 YW1  CONST_80  H43  N17  C7   O16     0.00   0.0  0
 YW1  CONST_81  H44  N17  C7   O16   180.00   0.0  0
 YW1  Var_01    C24  C25  N19  C21    54.48  30.0  1
 YW1  Var_02    C25  N19  C21  C22   -53.84  30.0  1
 YW1  Var_03    C30  C29  C28  N14    80.03  30.0  2
 YW1  Var_04    C31  C29  C28  N14   150.28  30.0  2
 YW1  Var_05    N19  C18  C8   C13    56.23  30.0  1
 YW1  Var_06    C22  C21  N19  C18   111.38  30.0  1
 YW1  Var_07    C24  C25  N19  C18  -111.50  30.0  1
 YW1  Var_08    C29  C28  N14  C12   -95.33  30.0  2
 YW1  Var_09    C29  C28  N14  C1     69.42  30.0  2
 YW1  Var_10    N19  C18  C8   C9   -128.53  30.0  1
 YW1  Var_11    C31  C30  C29  C28   108.44  30.0  1
 YW1  Var_12    H50  C25  N19  C21   -65.61  30.0  1
 YW1  Var_13    H49  C25  N19  C21   176.50  30.0  1
 YW1  Var_14    H45  C21  N19  C25  -174.45  30.0  1
 YW1  Var_15    H46  C21  N19  C25    66.86  30.0  1
 YW1  Var_16    H62  C31  C30  C29   107.75  30.0  1
 YW1  Var_17    H63  C31  C30  C29  -107.91  30.0  1
 YW1  Var_18    H60  C30  C31  C29   108.30  30.0  1
 YW1  Var_19    H61  C30  C31  C29  -107.72  30.0  1
 YW1  Var_20    H59  C29  C31  C30   106.43  30.0  1
 YW1  Var_21    O20  C18  C8   C13  -121.64  30.0  1
 YW1  Var_22    N17  C7   C6   C1   -127.92  30.0  2
 YW1  Var_23    O16  C7   C6   C1     54.70  30.0  2
 YW1  Var_24    N17  C7   C6   C5     59.09  30.0  2
 YW1  Var_25    O16  C7   C6   C5   -118.29  30.0  2
 YW1  Var_26    O20  C18  C8   C9     53.60  30.0  1
 YW1  Var_27    H59  C29  C28  N14   -65.68  30.0  2
 YW1  Var_28    H45  C21  N19  C18    -9.24  30.0  1
 YW1  Var_29    H46  C21  N19  C18  -127.93  30.0  1
 YW1  Var_30    H50  C25  N19  C18   128.41  30.0  1
 YW1  Var_31    H49  C25  N19  C18    10.52  30.0  1
 YW1  Var_32    H65  C36  C35  C15  -166.79  30.0  2
 YW1  Var_33    H64  C36  C35  C15   -46.13  30.0  2
 YW1  Var_34    H66  C36  C35  C15    73.05  30.0  2
 YW1  Var_35    H69  C37  C32  C15  -134.70  30.0  2
 YW1  Var_36    H68  C37  C32  C15   -14.47  30.0  2
 YW1  Var_37    H67  C37  C32  C15   105.08  30.0  2
 YW1  Var_38    H57  C28  N14  C12   140.63  30.0  2
 YW1  Var_39    H58  C28  N14  C12    26.12  30.0  2
 YW1  Var_40    H57  C28  N14  C1    -54.61  30.0  2
 YW1  Var_41    H58  C28  N14  C1   -169.12  30.0  2
 YW1  Var_42    H60  C30  C29  C28     0.96  30.0  1
 YW1  Var_43    H61  C30  C29  C28  -143.28  30.0  1
 YW1  Var_44    H62  C31  C29  C28   141.73  30.0  1
 YW1  Var_45    H63  C31  C29  C28    -2.19  30.0  1
 YW1  Var_46    H57  C28  C29  C30  -157.00  30.0  3
 YW1  Var_47    H58  C28  C29  C30   -39.99  30.0  3
 YW1  Var_48    H57  C28  C29  C31   -86.75  30.0  3
 YW1  Var_49    H58  C28  C29  C31    30.26  30.0  3
 YW1  Var_50    H69  C37  C32  O33    44.86  30.0  2
 YW1  Var_51    H68  C37  C32  O33   165.09  30.0  2
 YW1  Var_52    H67  C37  C32  O33   -75.36  30.0  2
 YW1  Var_53    H65  C36  C35  N34    12.30  30.0  2
 YW1  Var_54    H64  C36  C35  N34   132.96  30.0  2
 YW1  Var_55    H66  C36  C35  N34  -107.87  30.0  2

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
 YW1  chir_01  C22  C27  O23  C21  positiv
 YW1  chir_02  C24  O23  C26  C25  positiv
 YW1  chir_03  C29  C30  C31  C28  both

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
 YW1  plan-1  C15  0.020
 YW1  plan-1  C4   0.020
 YW1  plan-1  C32  0.020
 YW1  plan-1  O33  0.020
 YW1  plan-1  N34  0.020
 YW1  plan-1  C35  0.020
 YW1  plan-1  C36  0.020
 YW1  plan-1  C37  0.020
 YW1  plan-2  C18  0.020
 YW1  plan-2  C21  0.020
 YW1  plan-2  C8   0.020
 YW1  plan-2  N19  0.020
 YW1  plan-2  O20  0.020
 YW1  plan-2  C25  0.020
 YW1  plan-3  N14  0.020
 YW1  plan-3  C13  0.020
 YW1  plan-3  C18  0.020
 YW1  plan-3  C15  0.020
 YW1  plan-3  C11  0.020
 YW1  plan-3  C12  0.020
 YW1  plan-3  C1   0.020
 YW1  plan-3  C2   0.020
 YW1  plan-3  C3   0.020
 YW1  plan-3  C4   0.020
 YW1  plan-3  C5   0.020
 YW1  plan-3  C6   0.020
 YW1  plan-3  C7   0.020
 YW1  plan-3  C8   0.020
 YW1  plan-3  C9   0.020
 YW1  plan-3  C10  0.020
 YW1  plan-3  C28  0.020
 YW1  plan-3  H42  0.020
 YW1  plan-3  H38  0.020
 YW1  plan-3  H39  0.020
 YW1  plan-3  H40  0.020
 YW1  plan-3  H41  0.020
 YW1  plan-4  C6   0.020
 YW1  plan-4  C7   0.020
 YW1  plan-4  O16  0.020
 YW1  plan-4  N17  0.020
 YW1  plan-4  H43  0.020
 YW1  plan-4  H44  0.020

