# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Aug  5 04:37:13 2022
#   Inital geometry file: a 178 line input string
#   Ligand name: 2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-(oxan-4-yl)(phenyl)methyl]-9H-carbazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1onc(C)c1c2cc3n([C@@H](C4CCOCC4)c5ccccc5)c6cc(ccc6c3c(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
 YW7  YW7  "2-(3,5-dimethyl-1,2-oxazol-4-yl)-7-(2-hydroxypropan-2-yl)-9-[(S)-(oxan-4-yl)(phenyl)methyl]-9H-carbazole-4-carboxamide"
  ligand  75  40  .  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_YW7
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
 YW7  C13  C  CR6   0  -0.136  -13.7575  -18.5605  -21.0712
 YW7  C17  C  CH3   0  -0.661  -10.4919  -16.4244  -14.6433
 YW7  C16  C  CT    0   0.164   -9.9743  -17.6954  -15.3240
 YW7  C15  C  CR5   0  -0.184  -16.2042  -21.2983  -21.9042
 YW7  C19  C  CH1   0  -0.198  -13.4264  -21.5613  -17.1874
 YW7  C20  C  CH1   0  -0.284  -14.8494  -21.6241  -16.6176
 YW7  C21  C  CH2   0  -0.441  -15.3087  -20.2633  -16.0944
 YW7  C22  C  CH2   0  -0.176  -16.6676  -20.3845  -15.4226
 YW7  C24  C  CH2   0  -0.176  -16.3107  -22.6189  -14.8404
 YW7  C11  C  CR6   0   0.067  -15.2021  -20.5181  -21.1780
 YW7  C12  C  CR16  0  -0.369  -14.7078  -19.3260  -21.7263
 YW7  C34  C  CR6   0   0.167  -12.9148  -22.8196  -17.8724
 YW7  C1   C  CR16  0  -0.303  -10.8371  -17.0776  -17.6136
 YW7  C2   C  CR6   0   0.089  -10.8210  -17.9963  -16.5494
 YW7  C3   C  CR16  0  -0.401  -11.5875  -19.1459  -16.6299
 YW7  C4   C  CR56  0   0.384  -12.3591  -19.3592  -17.7718
 YW7  C5   C  CR56  0   0.042  -12.3687  -18.4500  -18.8458
 YW7  C6   C  CR16  0  -0.377  -11.5903  -17.2944  -18.7475
 YW7  N7   N  NR5   0  -0.648  -13.2095  -20.4077  -18.0515
 YW7  C8   C  CR56  0   0.379  -13.7803  -20.1904  -19.2821
 YW7  C9   C  CR56  0   0.092  -13.2771  -18.9878  -19.8273
 YW7  C10  C  CR16  0  -0.385  -14.7366  -20.9533  -19.9450
 YW7  C14  C  C     0   0.430  -13.2041  -17.3541  -21.7627
 YW7  O18  O  OH1   0  -0.666  -10.1028  -18.7952  -14.4436
 YW7  O23  O  O2    0  -0.477  -16.6734  -21.3365  -14.3840
 YW7  C25  C  CH2   0  -0.442  -14.9276  -22.6343  -15.4708
 YW7  N26  N  NH2   0  -0.791  -14.1226  -16.5201  -22.2704
 YW7  O27  O  O     0  -0.469  -12.0000  -17.1779  -21.8723
 YW7  C28  C  CR5   0   0.425  -16.2476  -22.6438  -22.1041
 YW7  O29  O  O     0  -0.343  -17.3459  -22.9484  -22.7968
 YW7  N30  N  N     0  -0.178  -18.0562  -21.8156  -23.0683
 YW7  C31  C  CR5   0   0.247  -17.3884  -20.8282  -22.5490
 YW7  C32  C  CH3   0  -0.752  -17.8923  -19.4327  -22.6494
 YW7  C35  C  CR16  0  -0.290  -11.5390  -22.9374  -18.0698
 YW7  C36  C  CR16  0  -0.242  -11.0003  -24.0431  -18.7079
 YW7  C37  C  CR16  0  -0.265  -11.8338  -25.0609  -19.1571
 YW7  C38  C  CR16  0  -0.237  -13.2019  -24.9576  -18.9614
 YW7  C39  C  CR16  0  -0.325  -13.7380  -23.8436  -18.3251
 YW7  C40  C  CH3   0  -0.663   -8.5056  -17.5265  -15.7239
 YW7  H46  H  HCH3  0   0.230   -9.9004  -16.2012  -13.7517
 YW7  H47  H  HCH3  0   0.230  -10.4275  -15.5584  -15.3017
 YW7  H48  H  HCH3  0   0.236  -11.5337  -16.5426  -14.3427
 YW7  H50  H  HCH1  0   0.285  -12.7739  -21.3987  -16.3267
 YW7  H51  H  HCH1  0   0.240  -15.5583  -21.9338  -17.3941
 YW7  H52  H  HCH2  0   0.228  -14.5753  -19.8715  -15.3812
 YW7  H53  H  HCH2  0   0.245  -15.3912  -19.5337  -16.9032
 YW7  H55  H  HCH2  0   0.234  -16.9611  -19.4303  -14.9816
 YW7  H54  H  HCH2  0   0.194  -17.4231  -20.6407  -16.1814
 YW7  H56  H  HCH2  0   0.194  -17.0466  -22.9889  -15.5705
 YW7  H57  H  HCH2  0   0.235  -16.3444  -23.2853  -13.9767
 YW7  H45  H  HCR6  0   0.261  -15.0502  -19.0219  -22.7072
 YW7  H65  H  HCH3  0   0.274  -15.2358  -24.4716  -22.5307
 YW7  H66  H  HCH3  0   0.265  -14.3621  -23.3663  -21.4635
 YW7  H67  H  HCH3  0   0.271  -15.7271  -24.2880  -20.8480
 YW7  H41  H  HCR6  0   0.247  -10.2454  -16.1726  -17.5549
 YW7  H42  H  HCR6  0   0.268  -11.5865  -19.8554  -15.8156
 YW7  H43  H  HCR6  0   0.249  -11.5692  -16.5673  -19.5451
 YW7  H44  H  HCR6  0   0.267  -15.1414  -21.8542  -19.5091
 YW7  H49  H  HOH1  0   0.450   -9.5690  -18.6147  -13.6626
 YW7  H59  H  HCH2  0   0.247  -14.7102  -23.6485  -15.8104
 YW7  H58  H  HCH2  0   0.230  -14.1753  -22.3849  -14.7145
 YW7  H61  H  HNH2  0   0.404  -13.8370  -15.7021  -22.7849
 YW7  H60  H  HNH2  0   0.412  -15.1069  -16.6436  -22.1035
 YW7  H62  H  HCH3  0   0.264  -18.9185  -19.4189  -23.0114
 YW7  H63  H  HCH3  0   0.258  -17.8596  -18.9390  -21.6783
 YW7  H64  H  HCH3  0   0.262  -17.2854  -18.8422  -23.3361
 YW7  H68  H  HCR6  0   0.255  -10.8786  -22.1539  -17.7153
 YW7  H69  H  HCR6  0   0.255   -9.9296  -24.1138  -18.8497
 YW7  H70  H  HCR6  0   0.255  -11.4173  -25.9287  -19.6519
 YW7  H71  H  HCR6  0   0.255  -13.8619  -25.7436  -19.3050
 YW7  H72  H  HCR6  0   0.263  -14.8111  -23.7923  -18.1896
 YW7  H74  H  HCH3  0   0.231   -7.8946  -17.3287  -14.8399
 YW7  H73  H  HCH3  0   0.237   -8.1291  -18.4289  -16.2071
 YW7  H75  H  HCH3  0   0.230   -8.3641  -16.6922  -16.4099
 YW7  C33  C  CH3   0  -0.770  -15.3464  -23.7522  -21.7194

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
 YW7  N30  O29  aromatic  1.364  0.020  1.364
 YW7  N30  C31  aromatic  1.300  0.020  1.300
 YW7  O29  C28  aromatic  1.334  0.020  1.334
 YW7  C31  C32  single    1.487  0.020  1.487
 YW7  C31  C15  aromatic  1.428  0.020  1.428
 YW7  C28  C33  single    1.479  0.020  1.479
 YW7  C28  C15  aromatic  1.361  0.020  1.361
 YW7  N26  C14  single    1.341  0.020  1.341
 YW7  C15  C11  single    1.463  0.020  1.463
 YW7  O27  C14  double    1.222  0.020  1.222
 YW7  C14  C13  single    1.497  0.020  1.497
 YW7  C12  C11  aromatic  1.402  0.020  1.402
 YW7  C12  C13  aromatic  1.385  0.020  1.385
 YW7  C11  C10  aromatic  1.388  0.020  1.388
 YW7  C13  C9   aromatic  1.400  0.020  1.400
 YW7  C10  C8   aromatic  1.391  0.020  1.391
 YW7  C9   C8   aromatic  1.413  0.020  1.413
 YW7  C9   C5   aromatic  1.441  0.020  1.441
 YW7  C37  C38  aromatic  1.386  0.020  1.386
 YW7  C37  C36  aromatic  1.390  0.020  1.390
 YW7  C8   N7   aromatic  1.374  0.020  1.374
 YW7  C38  C39  aromatic  1.390  0.020  1.390
 YW7  C36  C35  aromatic  1.386  0.020  1.386
 YW7  C5   C6   aromatic  1.397  0.020  1.397
 YW7  C5   C4   aromatic  1.407  0.020  1.407
 YW7  C6   C1   aromatic  1.378  0.020  1.378
 YW7  C39  C34  aromatic  1.390  0.020  1.390
 YW7  C35  C34  aromatic  1.395  0.020  1.395
 YW7  N7   C4   aromatic  1.379  0.020  1.379
 YW7  N7   C19  single    1.458  0.020  1.458
 YW7  C34  C19  single    1.521  0.020  1.521
 YW7  C4   C3   aromatic  1.395  0.020  1.395
 YW7  C1   C2   aromatic  1.406  0.020  1.406
 YW7  C19  C20  single    1.534  0.020  1.534
 YW7  C3   C2   aromatic  1.384  0.020  1.384
 YW7  C2   C16  single    1.520  0.020  1.520
 YW7  C20  C21  single    1.529  0.020  1.529
 YW7  C20  C25  single    1.530  0.020  1.530
 YW7  C21  C22  single    1.521  0.020  1.521
 YW7  C40  C16  single    1.531  0.020  1.531
 YW7  C16  C17  single    1.532  0.020  1.532
 YW7  C16  O18  single    1.415  0.020  1.415
 YW7  C25  C24  single    1.520  0.020  1.520
 YW7  C22  O23  single    1.409  0.020  1.409
 YW7  C24  O23  single    1.409  0.020  1.409
 YW7  C17  H46  single    0.970  0.020  1.090
 YW7  C17  H47  single    0.970  0.020  1.090
 YW7  C17  H48  single    0.970  0.020  1.090
 YW7  C19  H50  single    0.970  0.020  1.090
 YW7  C20  H51  single    0.970  0.020  1.090
 YW7  C21  H52  single    0.970  0.020  1.090
 YW7  C21  H53  single    0.970  0.020  1.090
 YW7  C22  H55  single    0.970  0.020  1.090
 YW7  C22  H54  single    0.970  0.020  1.090
 YW7  C24  H56  single    0.970  0.020  1.090
 YW7  C24  H57  single    0.970  0.020  1.090
 YW7  C12  H45  single    0.930  0.020  1.080
 YW7  C33  H65  single    0.970  0.020  1.090
 YW7  C33  H66  single    0.970  0.020  1.090
 YW7  C33  H67  single    0.970  0.020  1.090
 YW7  C1   H41  single    0.930  0.020  1.080
 YW7  C3   H42  single    0.930  0.020  1.080
 YW7  C6   H43  single    0.930  0.020  1.080
 YW7  C10  H44  single    0.930  0.020  1.080
 YW7  O18  H49  single    0.850  0.020  0.980
 YW7  C25  H59  single    0.970  0.020  1.090
 YW7  C25  H58  single    0.970  0.020  1.090
 YW7  N26  H61  single    0.860  0.020  1.020
 YW7  N26  H60  single    0.860  0.020  1.020
 YW7  C32  H62  single    0.970  0.020  1.090
 YW7  C32  H63  single    0.970  0.020  1.090
 YW7  C32  H64  single    0.970  0.020  1.090
 YW7  C35  H68  single    0.930  0.020  1.080
 YW7  C36  H69  single    0.930  0.020  1.080
 YW7  C37  H70  single    0.930  0.020  1.080
 YW7  C38  H71  single    0.930  0.020  1.080
 YW7  C39  H72  single    0.930  0.020  1.080
 YW7  C40  H74  single    0.970  0.020  1.090
 YW7  C40  H73  single    0.970  0.020  1.090
 YW7  C40  H75  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
 YW7  C14  C13  C9   121.98  3.000
 YW7  C9   C13  C12  119.14  3.000
 YW7  C14  C13  C12  118.73  3.000
 YW7  H48  C17  H47  108.00  3.000
 YW7  H48  C17  H46  108.32  3.000
 YW7  H47  C17  H46  107.38  3.000
 YW7  H48  C17  C16  110.81  3.000
 YW7  H47  C17  C16  111.77  3.000
 YW7  H46  C17  C16  110.43  3.000
 YW7  C40  C16  O18  109.59  3.000
 YW7  O18  C16  C2   107.30  3.000
 YW7  C40  C16  C2   110.22  3.000
 YW7  O18  C16  C17  109.74  3.000
 YW7  C40  C16  C17  110.40  3.000
 YW7  C2   C16  C17  109.53  3.000
 YW7  C31  C15  C28  103.46  3.000
 YW7  C28  C15  C11  128.46  3.000
 YW7  C31  C15  C11  128.07  3.000
 YW7  H50  C19  N7   105.10  3.000
 YW7  H50  C19  C34  106.08  3.000
 YW7  N7   C19  C34  109.73  3.000
 YW7  H50  C19  C20  105.52  3.000
 YW7  C34  C19  C20  116.44  3.000
 YW7  N7   C19  C20  112.99  3.000
 YW7  H51  C20  C25  108.14  3.000
 YW7  H51  C20  C21  107.44  3.000
 YW7  C25  C20  C21  108.41  3.000
 YW7  H51  C20  C19  110.39  3.000
 YW7  C25  C20  C19  110.66  3.000
 YW7  C21  C20  C19  111.68  3.000
 YW7  H53  C21  H52  107.08  3.000
 YW7  H53  C21  C22  108.22  3.000
 YW7  H52  C21  C22  109.83  3.000
 YW7  H53  C21  C20  111.34  3.000
 YW7  H52  C21  C20  109.89  3.000
 YW7  C22  C21  C20  110.41  3.000
 YW7  H54  C22  H55  107.30  3.000
 YW7  H54  C22  O23  110.36  3.000
 YW7  H55  C22  O23  106.96  3.000
 YW7  H54  C22  C21  109.11  3.000
 YW7  H55  C22  C21  110.44  3.000
 YW7  O23  C22  C21  112.53  3.000
 YW7  H57  C24  H56  107.40  3.000
 YW7  H57  C24  C25  110.50  3.000
 YW7  H56  C24  C25  109.26  3.000
 YW7  H57  C24  O23  106.95  3.000
 YW7  H56  C24  O23  110.41  3.000
 YW7  C25  C24  O23  112.20  3.000
 YW7  C10  C11  C12  119.72  3.000
 YW7  C10  C11  C15  120.23  3.000
 YW7  C12  C11  C15  120.05  3.000
 YW7  H45  C12  C11  118.79  3.000
 YW7  H45  C12  C13  119.37  3.000
 YW7  C11  C12  C13  121.79  3.000
 YW7  C39  C34  C35  118.42  3.000
 YW7  C35  C34  C19  117.73  3.000
 YW7  C39  C34  C19  123.85  3.000
 YW7  H41  C1   C6   118.33  3.000
 YW7  H41  C1   C2   119.92  3.000
 YW7  C6   C1   C2   121.75  3.000
 YW7  C3   C2   C1   119.50  3.000
 YW7  C3   C2   C16  121.33  3.000
 YW7  C1   C2   C16  119.17  3.000
 YW7  H42  C3   C4   121.16  3.000
 YW7  H42  C3   C2   120.08  3.000
 YW7  C4   C3   C2   118.75  3.000
 YW7  N7   C4   C5   109.41  3.000
 YW7  N7   C4   C3   128.58  3.000
 YW7  C5   C4   C3   122.00  3.000
 YW7  C9   C5   C6   135.06  3.000
 YW7  C6   C5   C4   118.49  3.000
 YW7  C9   C5   C4   106.43  3.000
 YW7  H43  C6   C5   121.07  3.000
 YW7  H43  C6   C1   119.42  3.000
 YW7  C5   C6   C1   119.51  3.000
 YW7  C8   N7   C4   108.52  3.000
 YW7  C4   N7   C19  124.99  3.000
 YW7  C8   N7   C19  126.47  3.000
 YW7  C10  C8   C9   121.84  3.000
 YW7  C9   C8   N7   109.41  3.000
 YW7  C10  C8   N7   128.72  3.000
 YW7  C8   C9   C5   106.21  3.000
 YW7  C5   C9   C13  135.01  3.000
 YW7  C8   C9   C13  118.70  3.000
 YW7  H44  C10  C8   121.53  3.000
 YW7  H44  C10  C11  119.64  3.000
 YW7  C8   C10  C11  118.81  3.000
 YW7  O27  C14  N26  123.47  3.000
 YW7  O27  C14  C13  121.47  3.000
 YW7  N26  C14  C13  115.03  3.000
 YW7  H49  O18  C16  107.98  3.000
 YW7  C24  O23  C22  112.04  3.000
 YW7  H58  C25  H59  106.83  3.000
 YW7  H58  C25  C24  109.65  3.000
 YW7  H59  C25  C24  108.65  3.000
 YW7  H58  C25  C20  109.39  3.000
 YW7  H59  C25  C20  111.72  3.000
 YW7  C24  C25  C20  110.53  3.000
 YW7  H60  N26  H61  117.50  3.000
 YW7  H60  N26  C14  122.09  3.000
 YW7  H61  N26  C14  120.28  3.000
 YW7  O29  C28  C33  117.74  3.000
 YW7  C33  C28  C15  133.09  3.000
 YW7  O29  C28  C15  109.16  3.000
 YW7  N30  O29  C28  110.03  3.000
 YW7  C31  N30  O29  106.48  3.000
 YW7  C32  C31  N30  120.77  3.000
 YW7  C32  C31  C15  128.35  3.000
 YW7  N30  C31  C15  110.87  3.000
 YW7  H64  C32  H63  107.41  3.000
 YW7  H64  C32  H62  107.98  3.000
 YW7  H63  C32  H62  108.60  3.000
 YW7  H64  C32  C31  111.23  3.000
 YW7  H63  C32  C31  110.78  3.000
 YW7  H62  C32  C31  110.72  3.000
 YW7  H68  C35  C36  119.37  3.000
 YW7  H68  C35  C34  119.57  3.000
 YW7  C36  C35  C34  121.07  3.000
 YW7  H69  C36  C37  120.20  3.000
 YW7  H69  C36  C35  119.80  3.000
 YW7  C37  C36  C35  120.00  3.000
 YW7  H70  C37  C38  120.28  3.000
 YW7  H70  C37  C36  120.27  3.000
 YW7  C38  C37  C36  119.45  3.000
 YW7  H71  C38  C39  119.47  3.000
 YW7  H71  C38  C37  120.20  3.000
 YW7  C39  C38  C37  120.33  3.000
 YW7  H72  C39  C38  118.52  3.000
 YW7  H72  C39  C34  120.75  3.000
 YW7  C38  C39  C34  120.73  3.000
 YW7  H75  C40  H73  108.05  3.000
 YW7  H75  C40  H74  107.35  3.000
 YW7  H73  C40  H74  108.37  3.000
 YW7  H75  C40  C16  111.93  3.000
 YW7  H73  C40  C16  110.83  3.000
 YW7  H74  C40  C16  110.18  3.000
 YW7  H67  C33  H66  107.57  3.000
 YW7  H67  C33  H65  107.80  3.000
 YW7  H66  C33  H65  108.51  3.000
 YW7  H67  C33  C28  111.28  3.000
 YW7  H66  C33  C28  110.27  3.000
 YW7  H65  C33  C28  111.27  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
 YW7  CONST_01  C15  C11  C12  C13   180.00   0.0  0
 YW7  CONST_02  C10  C11  C12  C13     0.00   0.0  0
 YW7  CONST_03  C10  C8   C9   C13     0.00   0.0  0
 YW7  CONST_04  N7   C8   C9   C13   180.00   0.0  0
 YW7  CONST_05  C6   C5   C9   C13     0.00   0.0  0
 YW7  CONST_06  C4   C5   C9   C13   180.00   0.0  0
 YW7  CONST_07  O29  N30  C31  C15     0.00   0.0  0
 YW7  CONST_08  N30  O29  C28  C15     0.00   0.0  0
 YW7  CONST_09  C8   C10  C11  C15   180.00   0.0  0
 YW7  CONST_10  N30  C31  C15  C11   180.00   0.0  0
 YW7  CONST_11  O29  C28  C15  C11   180.00   0.0  0
 YW7  CONST_12  C9   C13  C12  C11     0.00   0.0  0
 YW7  CONST_13  C9   C8   C10  C11     0.00   0.0  0
 YW7  CONST_14  N7   C8   C10  C11   180.00   0.0  0
 YW7  CONST_17  C8   C10  C11  C12     0.00   0.0  0
 YW7  CONST_18  C8   C9   C13  C12     0.00   0.0  0
 YW7  CONST_19  C5   C9   C13  C12   180.00   0.0  0
 YW7  CONST_20  C37  C38  C39  C34     0.00   0.0  0
 YW7  CONST_21  C37  C36  C35  C34     0.00   0.0  0
 YW7  CONST_22  C9   C5   C6   C1    180.00   0.0  0
 YW7  CONST_23  C4   C5   C6   C1      0.00   0.0  0
 YW7  CONST_24  C4   C3   C2   C1      0.00   0.0  0
 YW7  CONST_25  C5   C6   C1   C2      0.00   0.0  0
 YW7  CONST_26  C5   C4   C3   C2      0.00   0.0  0
 YW7  CONST_27  N7   C4   C3   C2    180.00   0.0  0
 YW7  CONST_28  C9   C5   C4   C3    180.00   0.0  0
 YW7  CONST_29  C6   C5   C4   C3      0.00   0.0  0
 YW7  CONST_30  C8   N7   C4   C3    180.00   0.0  0
 YW7  CONST_31  C6   C1   C2   C3      0.00   0.0  0
 YW7  CONST_32  C8   C9   C5   C4      0.00   0.0  0
 YW7  CONST_33  C10  C8   N7   C4    180.00   0.0  0
 YW7  CONST_34  C9   C8   N7   C4      0.00   0.0  0
 YW7  CONST_35  C10  C8   C9   C5    180.00   0.0  0
 YW7  CONST_36  N7   C8   C9   C5      0.00   0.0  0
 YW7  CONST_37  C8   N7   C4   C5      0.00   0.0  0
 YW7  CONST_38  C8   C9   C5   C6    180.00   0.0  0
 YW7  CONST_39  N7   C4   C5   C6    180.00   0.0  0
 YW7  CONST_40  C9   C5   C4   N7      0.00   0.0  0
 YW7  CONST_43  C31  N30  O29  C28     0.00   0.0  0
 YW7  CONST_44  N30  C31  C15  C28     0.00   0.0  0
 YW7  CONST_45  C31  C15  C28  O29     0.00   0.0  0
 YW7  CONST_46  C38  C37  C36  C35     0.00   0.0  0
 YW7  CONST_47  C38  C39  C34  C35     0.00   0.0  0
 YW7  CONST_48  C39  C38  C37  C36     0.00   0.0  0
 YW7  CONST_49  C39  C34  C35  C36     0.00   0.0  0
 YW7  CONST_50  C6   C1   C2   C16   180.00   0.0  0
 YW7  CONST_51  C4   C3   C2   C16   180.00   0.0  0
 YW7  CONST_52  C10  C8   N7   C19     0.00   0.0  0
 YW7  CONST_53  C9   C8   N7   C19   180.00   0.0  0
 YW7  CONST_54  C5   C4   N7   C19   180.00   0.0  0
 YW7  CONST_55  C3   C4   N7   C19     0.00   0.0  0
 YW7  CONST_56  C38  C39  C34  C19   180.00   0.0  0
 YW7  CONST_57  C36  C35  C34  C19   180.00   0.0  0
 YW7  CONST_58  C32  C31  C15  C11     0.00   0.0  0
 YW7  CONST_59  C33  C28  C15  C11     0.00   0.0  0
 YW7  CONST_60  C14  C13  C12  C11   180.00   0.0  0
 YW7  CONST_61  N30  O29  C28  C33   180.00   0.0  0
 YW7  CONST_62  C31  C15  C28  C33   180.00   0.0  0
 YW7  CONST_63  C14  C13  C9   C5      0.00   0.0  0
 YW7  CONST_64  C14  C13  C9   C8    180.00   0.0  0
 YW7  CONST_65  C32  C31  C15  C28   180.00   0.0  0
 YW7  CONST_66  C32  C31  N30  O29   180.00   0.0  0
 YW7  CONST_67  H45  C12  C11  C15     0.00   0.0  0
 YW7  CONST_68  H44  C10  C11  C15     0.00   0.0  0
 YW7  CONST_69  H44  C10  C11  C12   180.00   0.0  0
 YW7  CONST_70  H71  C38  C39  C34   180.00   0.0  0
 YW7  CONST_71  H69  C36  C35  C34   180.00   0.0  0
 YW7  CONST_72  H42  C3   C2   C1    180.00   0.0  0
 YW7  CONST_73  H43  C6   C1   C2    180.00   0.0  0
 YW7  CONST_74  H41  C1   C2   C3    180.00   0.0  0
 YW7  CONST_75  H43  C6   C5   C4    180.00   0.0  0
 YW7  CONST_76  H41  C1   C6   C5    180.00   0.0  0
 YW7  CONST_77  H42  C3   C4   C5    180.00   0.0  0
 YW7  CONST_78  H44  C10  C8   N7      0.00   0.0  0
 YW7  CONST_79  H42  C3   C4   N7      0.00   0.0  0
 YW7  CONST_80  H45  C12  C13  C9    180.00   0.0  0
 YW7  CONST_81  H44  C10  C8   C9    180.00   0.0  0
 YW7  CONST_82  H43  C6   C5   C9      0.00   0.0  0
 YW7  CONST_83  H45  C12  C11  C10   180.00   0.0  0
 YW7  CONST_84  H70  C37  C36  C35   180.00   0.0  0
 YW7  CONST_85  H72  C39  C34  C35   180.00   0.0  0
 YW7  CONST_86  H71  C38  C37  C36   180.00   0.0  0
 YW7  CONST_87  H72  C39  C38  C37   180.00   0.0  0
 YW7  CONST_88  H68  C35  C36  C37   180.00   0.0  0
 YW7  CONST_89  H69  C36  C37  C38   180.00   0.0  0
 YW7  CONST_90  H70  C37  C38  C39   180.00   0.0  0
 YW7  CONST_91  H68  C35  C34  C39   180.00   0.0  0
 YW7  CONST_92  H61  N26  C14  C13   180.00   0.0  0
 YW7  CONST_93  H60  N26  C14  C13     0.00   0.0  0
 YW7  CONST_94  H61  N26  C14  O27     0.00   0.0  0
 YW7  CONST_95  H60  N26  C14  O27   180.00   0.0  0
 YW7  Var_01    O23  C22  C21  C20    56.20  30.0  1
 YW7  Var_02    O23  C24  C25  C20   -56.59  30.0  1
 YW7  Var_03    C24  O23  C22  C21   -58.73  30.0  1
 YW7  Var_04    C25  C24  O23  C22    58.81  30.0  1
 YW7  Var_05    H55  C22  C21  C20   175.64  30.0  1
 YW7  Var_06    H54  C22  C21  C20   -66.64  30.0  1
 YW7  Var_07    H56  C24  C25  C20    66.21  30.0  1
 YW7  Var_08    H57  C24  C25  C20  -175.84  30.0  1
 YW7  Var_09    H56  C24  O23  C22   -63.33  30.0  1
 YW7  Var_10    H57  C24  O23  C22  -179.87  30.0  1
 YW7  Var_11    H55  C22  O23  C24   179.82  30.0  1
 YW7  Var_12    H54  C22  O23  C24    63.41  30.0  1
 YW7  Var_13    H52  C21  C22  O23   -65.13  30.0  1
 YW7  Var_14    H53  C21  C22  O23   178.29  30.0  1
 YW7  Var_15    H59  C25  C24  O23  -179.50  30.0  1
 YW7  Var_16    H58  C25  C24  O23    64.08  30.0  1
 YW7  Var_17    C1   C2   C16  C17    63.08  30.0  2
 YW7  Var_18    C3   C2   C16  C17  -116.09  30.0  2
 YW7  Var_19    N26  C14  C13  C12    50.18  30.0  2
 YW7  Var_20    O27  C14  C13  C12  -128.19  30.0  2
 YW7  Var_21    C40  C16  C2   C1    -58.58  30.0  2
 YW7  Var_22    O18  C16  C2   C1   -177.85  30.0  2
 YW7  Var_23    C40  C16  C2   C3    122.25  30.0  2
 YW7  Var_24    O18  C16  C2   C3      2.98  30.0  2
 YW7  Var_25    N26  C14  C13  C9   -134.36  30.0  2
 YW7  Var_26    O27  C14  C13  C9     47.27  30.0  2
 YW7  Var_27    H62  C32  C31  C15  -167.75  30.0  2
 YW7  Var_28    H63  C32  C31  C15   -47.20  30.0  2
 YW7  Var_29    H64  C32  C31  C15    72.18  30.0  2
 YW7  Var_30    H65  C33  C28  C15  -138.63  30.0  2
 YW7  Var_31    H66  C33  C28  C15   -18.17  30.0  2
 YW7  Var_32    H67  C33  C28  C15   101.12  30.0  2
 YW7  Var_33    H65  C33  C28  O29    40.98  30.0  2
 YW7  Var_34    H66  C33  C28  O29   161.44  30.0  2
 YW7  Var_35    H67  C33  C28  O29   -79.27  30.0  2
 YW7  Var_36    H62  C32  C31  N30    11.09  30.0  2
 YW7  Var_37    H63  C32  C31  N30   131.64  30.0  2
 YW7  Var_38    H64  C32  C31  N30  -108.98  30.0  2
 YW7  Var_39    H74  C40  C16  C2   -178.94  30.0  3
 YW7  Var_40    H73  C40  C16  C2    -59.01  30.0  3
 YW7  Var_41    H75  C40  C16  C2     61.69  30.0  3
 YW7  Var_42    H46  C17  C16  C2    179.28  30.0  3
 YW7  Var_43    H47  C17  C16  C2    -61.25  30.0  3
 YW7  Var_44    H48  C17  C16  C2     59.27  30.0  3
 YW7  Var_45    H74  C40  C16  C17    59.91  30.0  3
 YW7  Var_46    H73  C40  C16  C17   179.85  30.0  3
 YW7  Var_47    H75  C40  C16  C17   -59.45  30.0  3
 YW7  Var_48    H74  C40  C16  O18   -61.08  30.0  3
 YW7  Var_49    H73  C40  C16  O18    58.86  30.0  3
 YW7  Var_50    H75  C40  C16  O18   179.55  30.0  3
 YW7  Var_51    H46  C17  C16  O18    61.73  30.0  3
 YW7  Var_52    H47  C17  C16  O18  -178.80  30.0  3
 YW7  Var_53    H48  C17  C16  O18   -58.28  30.0  3
 YW7  Var_54    H46  C17  C16  C40   -59.17  30.0  3
 YW7  Var_55    H47  C17  C16  C40    60.30  30.0  3
 YW7  Var_56    H48  C17  C16  C40  -179.18  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
 YW7  chir_01  C19  N7   C34  C20  positiv
 YW7  chir_02  C20  C25  C21  C19  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
 YW7  plan-1  C15  0.020
 YW7  plan-1  C11  0.020
 YW7  plan-1  C28  0.020
 YW7  plan-1  O29  0.020
 YW7  plan-1  N30  0.020
 YW7  plan-1  C31  0.020
 YW7  plan-1  C32  0.020
 YW7  plan-1  C33  0.020
 YW7  plan-2  C19  0.020
 YW7  plan-2  C34  0.020
 YW7  plan-2  C35  0.020
 YW7  plan-2  C36  0.020
 YW7  plan-2  C37  0.020
 YW7  plan-2  C38  0.020
 YW7  plan-2  C39  0.020
 YW7  plan-2  H68  0.020
 YW7  plan-2  H69  0.020
 YW7  plan-2  H70  0.020
 YW7  plan-2  H71  0.020
 YW7  plan-2  H72  0.020
 YW7  plan-3  C13  0.020
 YW7  plan-3  C16  0.020
 YW7  plan-3  C15  0.020
 YW7  plan-3  C19  0.020
 YW7  plan-3  C11  0.020
 YW7  plan-3  C12  0.020
 YW7  plan-3  C1   0.020
 YW7  plan-3  C2   0.020
 YW7  plan-3  C3   0.020
 YW7  plan-3  C4   0.020
 YW7  plan-3  C5   0.020
 YW7  plan-3  C6   0.020
 YW7  plan-3  N7   0.020
 YW7  plan-3  C8   0.020
 YW7  plan-3  C9   0.020
 YW7  plan-3  C10  0.020
 YW7  plan-3  C14  0.020
 YW7  plan-3  H45  0.020
 YW7  plan-3  H41  0.020
 YW7  plan-3  H42  0.020
 YW7  plan-3  H43  0.020
 YW7  plan-3  H44  0.020
 YW7  plan-4  C13  0.020
 YW7  plan-4  C14  0.020
 YW7  plan-4  N26  0.020
 YW7  plan-4  O27  0.020
 YW7  plan-4  H61  0.020
 YW7  plan-4  H60  0.020

