# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 13:35:41 2022
#   Inital geometry file: a 150 line input string
#   Ligand name: 9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9H-carbazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1onc(C)c1c2cc3n(Cc4ccccc4)c5cc(ccc5c3c(c2)C(N)=O)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
 YW4  YW4  "9-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9H-carbazole-4-carboxamide"
  ligand  61  34  .  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
;

data_comp_YW4
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
 YW4  C13  C  CR6   0  -0.137  -12.9308  -25.8511  14.1205
 YW4  C18  C  CR16  0  -0.291  -12.8696  -21.3076  19.5697
 YW4  C17  C  CR6   0   0.083  -13.0007  -22.0274  18.3848
 YW4  C16  C  CH2   0  -0.382  -12.0743  -23.1965  18.1422
 YW4  C15  C  CT    0   0.169   -9.1159  -20.0584  14.8195
 YW4  C19  C  CR16  0  -0.240  -13.7116  -20.2415  19.8480
 YW4  C20  C  CR16  0  -0.266  -14.6952  -19.8757  18.9372
 YW4  C21  C  CR16  0  -0.237  -14.8297  -20.5875  17.7539
 YW4  C22  C  CR16  0  -0.289  -13.9882  -21.6592  17.4788
 YW4  C23  C  CR5   0   0.419  -14.7566  -28.2311  18.0027
 YW4  C24  C  CR5   0  -0.180  -14.9061  -27.6515  16.7795
 YW4  C11  C  CR6   0   0.071  -14.0389  -26.6658  16.1360
 YW4  C12  C  CR16  0  -0.373  -13.7514  -26.7632  14.7667
 YW4  C1   C  CR16  0  -0.326  -10.1376  -22.0019  13.5158
 YW4  C2   C  CR6   0   0.081   -9.9738  -21.3199  14.7302
 YW4  C3   C  CR16  0  -0.383  -10.5803  -21.8220  15.8743
 YW4  C4   C  CR56  0   0.377  -11.3343  -22.9834  15.7750
 YW4  C5   C  CR56  0   0.052  -11.5087  -23.6750  14.5596
 YW4  C6   C  CR16  0  -0.373  -10.8908  -23.1597  13.4216
 YW4  N7   N  NR5   0  -0.650  -12.0177  -23.6335  16.7738
 YW4  C8   C  CR56  0   0.384  -12.6555  -24.7226  16.2349
 YW4  C9   C  CR56  0   0.104  -12.3557  -24.8083  14.8567
 YW4  C10  C  CR16  0  -0.408  -13.4931  -25.6255  16.8760
 YW4  C14  C  C     0   0.432  -12.6171  -26.0644  12.6729
 YW4  C25  C  CR5   0   0.246  -16.1229  -28.2180  16.2910
 YW4  N26  N  N     0  -0.177  -16.6323  -29.0407  17.1595
 YW4  O27  O  O     0  -0.341  -15.7809  -29.0546  18.2251
 YW4  C29  C  CH3   0  -0.756  -16.8128  -27.9568  14.9993
 YW4  C30  C  CH3   0  -0.646   -7.8432  -20.3739  15.6032
 YW4  C31  C  CH3   0  -0.674   -9.8893  -18.9248  15.4986
 YW4  O32  O  OH1   0  -0.660   -8.6875  -19.6375  13.5395
 YW4  O33  O  O     0  -0.468  -11.4708  -26.0152  12.2529
 YW4  N34  N  NH2   0  -0.792  -13.6753  -26.3371  11.8957
 YW4  H42  H  HCR6  0   0.251  -12.0996  -21.5837  20.2814
 YW4  H40  H  HCH2  0   0.294  -12.3762  -24.0421  18.7621
 YW4  H41  H  HCH2  0   0.283  -11.0645  -22.9401  18.4721
 YW4  H43  H  HCR6  0   0.255  -13.5959  -19.6912  20.7728
 YW4  H44  H  HCR6  0   0.254  -15.3501  -19.0402  19.1482
 YW4  H45  H  HCR6  0   0.255  -15.5914  -20.3091  17.0369
 YW4  H46  H  HCR6  0   0.254  -14.1070  -22.2006  16.5482
 YW4  H39  H  HCR6  0   0.261  -14.1512  -27.5991  14.2078
 YW4  H35  H  HCR6  0   0.242   -9.6595  -21.6266  12.6219
 YW4  H36  H  HCR6  0   0.262  -10.4710  -21.3213  16.8282
 YW4  H37  H  HCR6  0   0.249  -10.9857  -23.6526  12.4660
 YW4  H38  H  HCR6  0   0.275  -13.7419  -25.5103  17.9230
 YW4  H49  H  HCH3  0   0.275  -13.5488  -29.0830  19.5384
 YW4  H47  H  HCH3  0   0.267  -12.7849  -27.7723  18.6316
 YW4  H48  H  HCH3  0   0.273  -14.0205  -27.4099  19.8312
 YW4  H50  H  HCH3  0   0.266  -17.8395  -28.3160  15.0315
 YW4  H52  H  HCH3  0   0.258  -16.8219  -26.8908  14.7741
 YW4  H51  H  HCH3  0   0.263  -16.3070  -28.4595  14.1743
 YW4  H55  H  HCH3  0   0.231   -8.0842  -20.7040  16.6129
 YW4  H53  H  HCH3  0   0.235   -7.2700  -21.1659  15.1187
 YW4  H54  H  HCH3  0   0.233   -7.2124  -19.4866  15.6801
 YW4  H56  H  HCH3  0   0.233  -10.1771  -19.1770  16.5184
 YW4  H57  H  HCH3  0   0.237   -9.2709  -18.0269  15.5428
 YW4  H58  H  HCH3  0   0.235  -10.8022  -18.6865  14.9480
 YW4  H59  H  HOH1  0   0.445   -9.4477  -19.2975  13.0543
 YW4  H61  H  HNH2  0   0.404  -13.5469  -26.5255  10.9142
 YW4  H60  H  HNH2  0   0.412  -14.6192  -26.2925  12.2395
 YW4  C28  C  CH3   0  -0.769  -13.7238  -28.1210  19.0577

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
 YW4  N34  C14  single    1.341  0.020  1.341
 YW4  O33  C14  double    1.222  0.020  1.222
 YW4  C14  C13  single    1.496  0.020  1.496
 YW4  C6   C1   aromatic  1.384  0.020  1.384
 YW4  C6   C5   aromatic  1.394  0.020  1.394
 YW4  C1   C2   aromatic  1.402  0.020  1.402
 YW4  O32  C15  single    1.414  0.020  1.414
 YW4  C13  C12  aromatic  1.387  0.020  1.387
 YW4  C13  C9   aromatic  1.400  0.020  1.400
 YW4  C30  C15  single    1.528  0.020  1.528
 YW4  C5   C9   aromatic  1.446  0.020  1.446
 YW4  C5   C4   aromatic  1.409  0.020  1.409
 YW4  C2   C15  single    1.528  0.020  1.528
 YW4  C2   C3   aromatic  1.389  0.020  1.389
 YW4  C15  C31  single    1.531  0.020  1.531
 YW4  C12  C11  aromatic  1.403  0.020  1.403
 YW4  C9   C8   aromatic  1.413  0.020  1.413
 YW4  C29  C25  single    1.487  0.020  1.487
 YW4  C4   C3   aromatic  1.388  0.020  1.388
 YW4  C4   N7   aromatic  1.374  0.020  1.374
 YW4  C11  C24  single    1.462  0.020  1.462
 YW4  C11  C10  aromatic  1.388  0.020  1.388
 YW4  C8   N7   aromatic  1.372  0.020  1.372
 YW4  C8   C10  aromatic  1.388  0.020  1.388
 YW4  C25  C24  aromatic  1.428  0.020  1.428
 YW4  C25  N26  aromatic  1.300  0.020  1.300
 YW4  N7   C16  single    1.438  0.020  1.438
 YW4  C24  C23  aromatic  1.362  0.020  1.362
 YW4  C22  C21  aromatic  1.390  0.020  1.390
 YW4  C22  C17  aromatic  1.390  0.020  1.390
 YW4  N26  O27  aromatic  1.364  0.020  1.364
 YW4  C21  C20  aromatic  1.387  0.020  1.387
 YW4  C23  O27  aromatic  1.333  0.020  1.333
 YW4  C23  C28  single    1.481  0.020  1.481
 YW4  C16  C17  single    1.511  0.020  1.511
 YW4  C17  C18  aromatic  1.393  0.020  1.393
 YW4  C20  C19  aromatic  1.390  0.020  1.390
 YW4  C18  C19  aromatic  1.387  0.020  1.387
 YW4  C18  H42  single    0.930  0.020  1.080
 YW4  C16  H40  single    0.970  0.020  1.090
 YW4  C16  H41  single    0.970  0.020  1.090
 YW4  C19  H43  single    0.930  0.020  1.080
 YW4  C20  H44  single    0.930  0.020  1.080
 YW4  C21  H45  single    0.930  0.020  1.080
 YW4  C22  H46  single    0.930  0.020  1.080
 YW4  C12  H39  single    0.930  0.020  1.080
 YW4  C1   H35  single    0.930  0.020  1.080
 YW4  C3   H36  single    0.930  0.020  1.080
 YW4  C6   H37  single    0.930  0.020  1.080
 YW4  C10  H38  single    0.930  0.020  1.080
 YW4  C28  H49  single    0.970  0.020  1.090
 YW4  C28  H47  single    0.970  0.020  1.090
 YW4  C28  H48  single    0.970  0.020  1.090
 YW4  C29  H50  single    0.970  0.020  1.090
 YW4  C29  H52  single    0.970  0.020  1.090
 YW4  C29  H51  single    0.970  0.020  1.090
 YW4  C30  H55  single    0.970  0.020  1.090
 YW4  C30  H53  single    0.970  0.020  1.090
 YW4  C30  H54  single    0.970  0.020  1.090
 YW4  C31  H56  single    0.970  0.020  1.090
 YW4  C31  H57  single    0.970  0.020  1.090
 YW4  C31  H58  single    0.970  0.020  1.090
 YW4  O32  H59  single    0.850  0.020  0.980
 YW4  N34  H61  single    0.860  0.020  1.020
 YW4  N34  H60  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
 YW4  C14  C13  C9   121.92  3.000
 YW4  C9   C13  C12  119.20  3.000
 YW4  C14  C13  C12  118.76  3.000
 YW4  H42  C18  C19  119.68  3.000
 YW4  H42  C18  C17  119.59  3.000
 YW4  C19  C18  C17  120.73  3.000
 YW4  C22  C17  C16  122.40  3.000
 YW4  C16  C17  C18  118.60  3.000
 YW4  C22  C17  C18  118.99  3.000
 YW4  H41  C16  H40  105.43  3.000
 YW4  H41  C16  N7   108.80  3.000
 YW4  H40  C16  N7   108.43  3.000
 YW4  H41  C16  C17  109.67  3.000
 YW4  H40  C16  C17  109.80  3.000
 YW4  N7   C16  C17  114.34  3.000
 YW4  O32  C15  C31  109.52  3.000
 YW4  C31  C15  C30  110.25  3.000
 YW4  O32  C15  C30  105.87  3.000
 YW4  C31  C15  C2   110.70  3.000
 YW4  C30  C15  C2   109.10  3.000
 YW4  O32  C15  C2   111.28  3.000
 YW4  H43  C19  C20  120.12  3.000
 YW4  H43  C19  C18  119.83  3.000
 YW4  C20  C19  C18  120.04  3.000
 YW4  H44  C20  C21  120.24  3.000
 YW4  H44  C20  C19  120.25  3.000
 YW4  C21  C20  C19  119.51  3.000
 YW4  H45  C21  C22  119.55  3.000
 YW4  H45  C21  C20  120.08  3.000
 YW4  C22  C21  C20  120.38  3.000
 YW4  H46  C22  C21  119.27  3.000
 YW4  H46  C22  C17  120.37  3.000
 YW4  C21  C22  C17  120.35  3.000
 YW4  C28  C23  O27  117.59  3.000
 YW4  C28  C23  C24  133.23  3.000
 YW4  O27  C23  C24  109.18  3.000
 YW4  C25  C24  C11  128.47  3.000
 YW4  C25  C24  C23  103.41  3.000
 YW4  C11  C24  C23  128.11  3.000
 YW4  C10  C11  C12  119.46  3.000
 YW4  C10  C11  C24  120.25  3.000
 YW4  C12  C11  C24  120.30  3.000
 YW4  H39  C12  C11  118.82  3.000
 YW4  H39  C12  C13  119.08  3.000
 YW4  C11  C12  C13  122.05  3.000
 YW4  H35  C1   C6   118.34  3.000
 YW4  H35  C1   C2   119.71  3.000
 YW4  C6   C1   C2   121.95  3.000
 YW4  C3   C2   C1   119.11  3.000
 YW4  C3   C2   C15  119.70  3.000
 YW4  C1   C2   C15  121.17  3.000
 YW4  H36  C3   C4   120.31  3.000
 YW4  H36  C3   C2   120.96  3.000
 YW4  C4   C3   C2   118.73  3.000
 YW4  N7   C4   C5   109.47  3.000
 YW4  N7   C4   C3   127.88  3.000
 YW4  C5   C4   C3   122.65  3.000
 YW4  C9   C5   C6   135.84  3.000
 YW4  C9   C5   C4   106.26  3.000
 YW4  C6   C5   C4   117.90  3.000
 YW4  H37  C6   C5   121.00  3.000
 YW4  H37  C6   C1   119.34  3.000
 YW4  C5   C6   C1   119.66  3.000
 YW4  C8   N7   C4   108.74  3.000
 YW4  C8   N7   C16  126.64  3.000
 YW4  C4   N7   C16  124.60  3.000
 YW4  C10  C8   C9   122.61  3.000
 YW4  C10  C8   N7   127.96  3.000
 YW4  C9   C8   N7   109.42  3.000
 YW4  C8   C9   C5   106.09  3.000
 YW4  C8   C9   C13  118.09  3.000
 YW4  C5   C9   C13  135.76  3.000
 YW4  H38  C10  C8   121.08  3.000
 YW4  H38  C10  C11  120.32  3.000
 YW4  C8   C10  C11  118.57  3.000
 YW4  N34  C14  O33  123.32  3.000
 YW4  O33  C14  C13  121.57  3.000
 YW4  N34  C14  C13  115.10  3.000
 YW4  C29  C25  N26  120.62  3.000
 YW4  N26  C25  C24  110.87  3.000
 YW4  C29  C25  C24  128.50  3.000
 YW4  O27  N26  C25  106.48  3.000
 YW4  N26  O27  C23  110.06  3.000
 YW4  H51  C29  H52  107.37  3.000
 YW4  H51  C29  H50  107.93  3.000
 YW4  H52  C29  H50  108.73  3.000
 YW4  H51  C29  C25  111.15  3.000
 YW4  H52  C29  C25  110.80  3.000
 YW4  H50  C29  C25  110.73  3.000
 YW4  H54  C30  H53  108.53  3.000
 YW4  H54  C30  H55  107.99  3.000
 YW4  H53  C30  H55  107.93  3.000
 YW4  H54  C30  C15  110.47  3.000
 YW4  H53  C30  C15  111.08  3.000
 YW4  H55  C30  C15  110.72  3.000
 YW4  H58  C31  H57  108.33  3.000
 YW4  H58  C31  H56  107.55  3.000
 YW4  H57  C31  H56  107.60  3.000
 YW4  H58  C31  C15  111.11  3.000
 YW4  H57  C31  C15  109.94  3.000
 YW4  H56  C31  C15  112.17  3.000
 YW4  H59  O32  C15  108.77  3.000
 YW4  H60  N34  H61  117.45  3.000
 YW4  H60  N34  C14  122.25  3.000
 YW4  H61  N34  C14  120.13  3.000
 YW4  H48  C28  H47  107.64  3.000
 YW4  H48  C28  H49  107.82  3.000
 YW4  H47  C28  H49  108.49  3.000
 YW4  H48  C28  C23  111.33  3.000
 YW4  H47  C28  C23  110.28  3.000
 YW4  H49  C28  C23  111.15  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
 YW4  CONST_01  C24  C11  C12  C13   180.00   0.0  0
 YW4  CONST_02  C10  C11  C12  C13     0.00   0.0  0
 YW4  CONST_03  C6   C5   C9   C13     0.00   0.0  0
 YW4  CONST_04  C4   C5   C9   C13   180.00   0.0  0
 YW4  CONST_05  N7   C8   C9   C13   180.00   0.0  0
 YW4  CONST_06  C10  C8   C9   C13     0.00   0.0  0
 YW4  CONST_07  C21  C22  C17  C18     0.00   0.0  0
 YW4  CONST_08  C21  C20  C19  C18     0.00   0.0  0
 YW4  CONST_09  C20  C21  C22  C17     0.00   0.0  0
 YW4  CONST_10  C20  C19  C18  C17     0.00   0.0  0
 YW4  CONST_11  C22  C21  C20  C19     0.00   0.0  0
 YW4  CONST_12  C22  C17  C18  C19     0.00   0.0  0
 YW4  CONST_15  N26  C25  C24  C23     0.00   0.0  0
 YW4  CONST_16  C25  N26  O27  C23     0.00   0.0  0
 YW4  CONST_17  C8   C10  C11  C24   180.00   0.0  0
 YW4  CONST_18  O27  N26  C25  C24     0.00   0.0  0
 YW4  CONST_19  N26  O27  C23  C24     0.00   0.0  0
 YW4  CONST_20  C9   C13  C12  C11     0.00   0.0  0
 YW4  CONST_21  N26  C25  C24  C11   180.00   0.0  0
 YW4  CONST_22  O27  C23  C24  C11   180.00   0.0  0
 YW4  CONST_23  C9   C8   C10  C11     0.00   0.0  0
 YW4  CONST_24  N7   C8   C10  C11   180.00   0.0  0
 YW4  CONST_25  C5   C9   C13  C12   180.00   0.0  0
 YW4  CONST_26  C8   C9   C13  C12     0.00   0.0  0
 YW4  CONST_28  C8   C10  C11  C12     0.00   0.0  0
 YW4  CONST_29  C9   C5   C6   C1    180.00   0.0  0
 YW4  CONST_30  C4   C5   C6   C1      0.00   0.0  0
 YW4  CONST_31  C4   C3   C2   C1      0.00   0.0  0
 YW4  CONST_32  C5   C6   C1   C2      0.00   0.0  0
 YW4  CONST_33  C5   C4   C3   C2      0.00   0.0  0
 YW4  CONST_34  N7   C4   C3   C2    180.00   0.0  0
 YW4  CONST_35  C6   C1   C2   C3      0.00   0.0  0
 YW4  CONST_36  C6   C5   C4   C3      0.00   0.0  0
 YW4  CONST_37  C9   C5   C4   C3    180.00   0.0  0
 YW4  CONST_38  C8   N7   C4   C3    180.00   0.0  0
 YW4  CONST_39  C8   C9   C5   C4      0.00   0.0  0
 YW4  CONST_40  C9   C8   N7   C4      0.00   0.0  0
 YW4  CONST_41  C10  C8   N7   C4    180.00   0.0  0
 YW4  CONST_42  N7   C8   C9   C5      0.00   0.0  0
 YW4  CONST_43  C10  C8   C9   C5    180.00   0.0  0
 YW4  CONST_44  C8   N7   C4   C5      0.00   0.0  0
 YW4  CONST_45  C8   C9   C5   C6    180.00   0.0  0
 YW4  CONST_46  N7   C4   C5   C6    180.00   0.0  0
 YW4  CONST_47  C9   C5   C4   N7      0.00   0.0  0
 YW4  CONST_49  O27  C23  C24  C25     0.00   0.0  0
 YW4  CONST_50  C5   C4   N7   C16   180.00   0.0  0
 YW4  CONST_51  C3   C4   N7   C16     0.00   0.0  0
 YW4  CONST_52  C9   C8   N7   C16   180.00   0.0  0
 YW4  CONST_53  C10  C8   N7   C16     0.00   0.0  0
 YW4  CONST_54  C21  C22  C17  C16   180.00   0.0  0
 YW4  CONST_55  C19  C18  C17  C16   180.00   0.0  0
 YW4  CONST_56  C6   C1   C2   C15   180.00   0.0  0
 YW4  CONST_57  C4   C3   C2   C15   180.00   0.0  0
 YW4  CONST_58  C29  C25  C24  C23   180.00   0.0  0
 YW4  CONST_59  C14  C13  C12  C11   180.00   0.0  0
 YW4  CONST_60  C29  C25  C24  C11     0.00   0.0  0
 YW4  CONST_61  C28  C23  C24  C11     0.00   0.0  0
 YW4  CONST_62  C14  C13  C9   C5      0.00   0.0  0
 YW4  CONST_63  C14  C13  C9   C8    180.00   0.0  0
 YW4  CONST_64  C28  C23  C24  C25   180.00   0.0  0
 YW4  CONST_65  C28  C23  O27  N26   180.00   0.0  0
 YW4  CONST_66  C29  C25  N26  O27   180.00   0.0  0
 YW4  CONST_67  H46  C22  C17  C18   180.00   0.0  0
 YW4  CONST_68  H44  C20  C19  C18   180.00   0.0  0
 YW4  CONST_69  H45  C21  C22  C17   180.00   0.0  0
 YW4  CONST_70  H43  C19  C18  C17   180.00   0.0  0
 YW4  CONST_71  H45  C21  C20  C19   180.00   0.0  0
 YW4  CONST_72  H46  C22  C21  C20   180.00   0.0  0
 YW4  CONST_73  H42  C18  C19  C20   180.00   0.0  0
 YW4  CONST_74  H43  C19  C20  C21   180.00   0.0  0
 YW4  CONST_75  H44  C20  C21  C22   180.00   0.0  0
 YW4  CONST_76  H42  C18  C17  C22   180.00   0.0  0
 YW4  CONST_77  H39  C12  C11  C24     0.00   0.0  0
 YW4  CONST_78  H38  C10  C11  C24     0.00   0.0  0
 YW4  CONST_79  H38  C10  C11  C12   180.00   0.0  0
 YW4  CONST_80  H36  C3   C2   C1    180.00   0.0  0
 YW4  CONST_81  H37  C6   C1   C2    180.00   0.0  0
 YW4  CONST_82  H35  C1   C2   C3    180.00   0.0  0
 YW4  CONST_83  H37  C6   C5   C4    180.00   0.0  0
 YW4  CONST_84  H35  C1   C6   C5    180.00   0.0  0
 YW4  CONST_85  H36  C3   C4   C5    180.00   0.0  0
 YW4  CONST_86  H36  C3   C4   N7      0.00   0.0  0
 YW4  CONST_87  H38  C10  C8   N7      0.00   0.0  0
 YW4  CONST_88  H39  C12  C13  C9    180.00   0.0  0
 YW4  CONST_89  H37  C6   C5   C9      0.00   0.0  0
 YW4  CONST_90  H38  C10  C8   C9    180.00   0.0  0
 YW4  CONST_91  H39  C12  C11  C10   180.00   0.0  0
 YW4  CONST_92  H61  N34  C14  C13   180.00   0.0  0
 YW4  CONST_93  H60  N34  C14  C13     0.00   0.0  0
 YW4  CONST_94  H61  N34  C14  O33     0.00   0.0  0
 YW4  CONST_95  H60  N34  C14  O33   180.00   0.0  0
 YW4  Var_01    N7   C16  C17  C18  -163.26  30.0  3
 YW4  Var_02    C4   N7   C16  C17    76.24  30.0  2
 YW4  Var_03    C8   N7   C16  C17  -101.54  30.0  2
 YW4  Var_04    N7   C16  C17  C22    17.70  30.0  3
 YW4  Var_05    N34  C14  C13  C12    47.65  30.0  2
 YW4  Var_06    O33  C14  C13  C12  -130.99  30.0  2
 YW4  Var_07    O32  C15  C2   C1      6.82  30.0  2
 YW4  Var_08    C30  C15  C2   C1   -109.64  30.0  2
 YW4  Var_09    C31  C15  C2   C1    128.86  30.0  2
 YW4  Var_10    O32  C15  C2   C3   -174.65  30.0  2
 YW4  Var_11    C30  C15  C2   C3     68.89  30.0  2
 YW4  Var_12    C31  C15  C2   C3    -52.61  30.0  2
 YW4  Var_13    N34  C14  C13  C9   -136.35  30.0  2
 YW4  Var_14    O33  C14  C13  C9     45.00  30.0  2
 YW4  Var_15    H40  C16  C17  C18    74.63  30.0  3
 YW4  Var_16    H41  C16  C17  C18   -40.76  30.0  3
 YW4  Var_17    H40  C16  C17  C22  -104.41  30.0  3
 YW4  Var_18    H41  C16  C17  C22   140.20  30.0  3
 YW4  Var_19    H50  C29  C25  C24  -164.17  30.0  2
 YW4  Var_20    H52  C29  C25  C24   -43.44  30.0  2
 YW4  Var_21    H51  C29  C25  C24    75.87  30.0  2
 YW4  Var_22    H49  C28  C23  C24  -142.99  30.0  2
 YW4  Var_23    H47  C28  C23  C24   -22.63  30.0  2
 YW4  Var_24    H48  C28  C23  C24    96.79  30.0  2
 YW4  Var_25    H40  C16  N7   C4   -160.90  30.0  2
 YW4  Var_26    H41  C16  N7   C4    -46.72  30.0  2
 YW4  Var_27    H40  C16  N7   C8     21.32  30.0  2
 YW4  Var_28    H41  C16  N7   C8    135.50  30.0  2
 YW4  Var_29    H50  C29  C25  N26    14.68  30.0  2
 YW4  Var_30    H52  C29  C25  N26   135.41  30.0  2
 YW4  Var_31    H51  C29  C25  N26  -105.28  30.0  2
 YW4  Var_32    H49  C28  C23  O27    36.69  30.0  2
 YW4  Var_33    H47  C28  C23  O27   157.06  30.0  2
 YW4  Var_34    H48  C28  C23  O27   -83.53  30.0  2
 YW4  Var_35    H55  C30  C15  C2    -60.45  30.0  3
 YW4  Var_36    H53  C30  C15  C2     59.47  30.0  3
 YW4  Var_37    H54  C30  C15  C2    179.97  30.0  3
 YW4  Var_38    H56  C31  C15  C2     61.14  30.0  3
 YW4  Var_39    H57  C31  C15  C2   -179.18  30.0  3
 YW4  Var_40    H58  C31  C15  C2    -59.28  30.0  3
 YW4  Var_41    H56  C31  C15  C30   -59.68  30.0  3
 YW4  Var_42    H57  C31  C15  C30    60.00  30.0  3
 YW4  Var_43    H58  C31  C15  C30   179.90  30.0  3
 YW4  Var_44    H55  C30  C15  C31    61.32  30.0  3
 YW4  Var_45    H53  C30  C15  C31  -178.76  30.0  3
 YW4  Var_46    H54  C30  C15  C31   -58.26  30.0  3
 YW4  Var_47    H55  C30  C15  O32   179.70  30.0  3
 YW4  Var_48    H53  C30  C15  O32   -60.39  30.0  3
 YW4  Var_49    H54  C30  C15  O32    60.11  30.0  3
 YW4  Var_50    H56  C31  C15  O32  -175.79  30.0  3
 YW4  Var_51    H57  C31  C15  O32   -56.11  30.0  3
 YW4  Var_52    H58  C31  C15  O32    63.79  30.0  3

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
 YW4  plan-1  C23  0.020
 YW4  plan-1  C24  0.020
 YW4  plan-1  C11  0.020
 YW4  plan-1  C25  0.020
 YW4  plan-1  N26  0.020
 YW4  plan-1  O27  0.020
 YW4  plan-1  C29  0.020
 YW4  plan-1  C28  0.020
 YW4  plan-2  C18  0.020
 YW4  plan-2  C17  0.020
 YW4  plan-2  C16  0.020
 YW4  plan-2  C19  0.020
 YW4  plan-2  C20  0.020
 YW4  plan-2  C21  0.020
 YW4  plan-2  C22  0.020
 YW4  plan-2  H42  0.020
 YW4  plan-2  H43  0.020
 YW4  plan-2  H44  0.020
 YW4  plan-2  H45  0.020
 YW4  plan-2  H46  0.020
 YW4  plan-3  C13  0.020
 YW4  plan-3  C16  0.020
 YW4  plan-3  C15  0.020
 YW4  plan-3  C24  0.020
 YW4  plan-3  C11  0.020
 YW4  plan-3  C12  0.020
 YW4  plan-3  C1   0.020
 YW4  plan-3  C2   0.020
 YW4  plan-3  C3   0.020
 YW4  plan-3  C4   0.020
 YW4  plan-3  C5   0.020
 YW4  plan-3  C6   0.020
 YW4  plan-3  N7   0.020
 YW4  plan-3  C8   0.020
 YW4  plan-3  C9   0.020
 YW4  plan-3  C10  0.020
 YW4  plan-3  C14  0.020
 YW4  plan-3  H39  0.020
 YW4  plan-3  H35  0.020
 YW4  plan-3  H36  0.020
 YW4  plan-3  H37  0.020
 YW4  plan-3  H38  0.020
 YW4  plan-4  C13  0.020
 YW4  plan-4  C14  0.020
 YW4  plan-4  O33  0.020
 YW4  plan-4  N34  0.020
 YW4  plan-4  H61  0.020
 YW4  plan-4  H60  0.020

