# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 21:24:14 2022
#   Inital geometry file: a 170 line input string
#   Ligand name: (2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(2-methoxypyridin-4-yl)-2-oxidanyl-ethyl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(ccn1)[C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(cc3C2=O)c4nc(NC5CCOCC5)ncc4Cl
#
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
 UOW  UOW  "(2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(2-methoxypyridin-4-yl)-2-oxidanyl-ethyl]propanamide"
  ligand  71  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 PERFECT
;

data_comp_UOW
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
 UOW  C1   C   CH3   0  -0.442  -1.6564  11.8066  47.0042
 UOW  C3   C   CR6   0   0.510  -1.0785  10.6517  48.9949
 UOW  C5   C   CR6   0   0.240   0.2426   8.6600  48.9940
 UOW  C6   C   CR16  0  -0.394   0.1305   8.6560  50.3810
 UOW  C7   C   CR16  0  -0.059  -0.5917   9.6710  50.9813
 UOW  C10  C   CH2   0  -0.165   0.1268   6.3085  48.1363
 UOW  C15  C   CH1   0  -0.214   2.9057   9.1457  45.4351
 UOW  C16  C   CH3   0  -0.691   2.2189  10.4834  45.1807
 UOW  C19  C   CR56  0   0.087   6.5262   9.8704  45.2540
 UOW  C21  C   CR16  0  -0.264   8.8965   9.7652  45.1061
 UOW  C22  C   CR6   0   0.048   8.8444   8.3742  44.9489
 UOW  C23  C   CR16  0  -0.333   7.6117   7.7299  44.9242
 UOW  C24  C   CR56  0  -0.054   6.4737   8.5003  45.0702
 UOW  C25  C   CR5   0   0.559   5.0617   8.0745  45.0904
 UOW  C27  C   CR6   0   0.343  10.1070   7.6301  44.7603
 UOW  C31  C   CH1   0  -0.064  12.7889   9.3152  42.1131
 UOW  C35  C   CH2   0  -0.183  11.8468  10.3417  40.0393
 UOW  C36  C   CH2   0  -0.456  11.9640   9.0611  40.8516
 UOW  C38  C   CR16  0   0.016  11.6374   5.8501  45.1123
 UOW  C39  C   CR6   0  -0.205  10.4162   6.4401  45.4155
 UOW  O2   O   O2    0  -0.443  -1.7102  11.6786  48.4130
 UOW  C4   C   CR16  0  -0.506  -0.3757   9.6762  48.2847
 UOW  N8   N   N     0  -0.437  -1.1856  10.6514  50.3125
 UOW  C9   C   CH1   0  -0.167   0.9979   7.5485  48.2970
 UOW  N12  N   NH1   0  -0.640   1.5105   7.9414  47.0072
 UOW  O14  O   O     0  -0.470   3.3414   9.0019  47.7956
 UOW  N17  N   NR5   0  -0.504   4.3291   9.2091  45.2219
 UOW  C18  C   CH2   0  -0.277   5.1361  10.4009  45.4039
 UOW  C20  C   CR16  0  -0.309   7.7467  10.5236  45.2703
 UOW  O26  O   O     0  -0.471   4.6166   6.9420  45.0174
 UOW  N28  N   N     0  -0.480  10.9791   8.1697  43.9195
 UOW  C29  C   CR6   0   0.600  12.1360   7.5425  43.7050
 UOW  N30  N   NH1   0  -0.666  13.0279   8.1131  42.8800
 UOW  C32  C   CH2   0  -0.469  14.1166   9.9573  41.7297
 UOW  C33  C   CH2   0  -0.182  13.8685  11.1806  40.8601
 UOW  O34  O   O2    0  -0.477  13.1116  10.8729  39.7116
 UOW  N37  N   N     0  -0.447  12.4923   6.3737  44.2633
 UOW  CL1  CL  CL    0  -0.117   9.4038   5.7074  46.6064
 UOW  H44  H   HCH3  0   0.264  -2.2159  12.7048  46.7563
 UOW  H43  H   HCH3  0   0.234  -0.6310  11.9198  46.6430
 UOW  H45  H   HCH3  0   0.232  -2.1172  10.9544  46.4987
 UOW  H47  H   HCR6  0   0.261   0.6018   7.8896  50.9826
 UOW  H48  H   HCR6  0   0.263  -0.6926   9.7007  52.0608
 UOW  H49  H   HCH2  0   0.222  -0.2239   5.9997  49.1282
 UOW  H50  H   HCH2  0   0.228   0.7525   5.4987  47.7435
 UOW  H42  H   HCH1  0   0.282   2.4978   8.4144  44.7322
 UOW  H53  H   HCH3  0   0.268   1.1394  10.3630  45.2622
 UOW  H55  H   HCH3  0   0.246   2.5246  11.2461  45.8966
 UOW  H54  H   HCH3  0   0.261   2.4372  10.8407  44.1749
 UOW  H59  H   HCR6  0   0.266   9.8603  10.2573  45.1103
 UOW  H60  H   HCR6  0   0.265   7.5315   6.6622  44.7685
 UOW  H62  H   HCH1  0   0.244  12.2405  10.0156  42.7500
 UOW  H68  H   HCH2  0   0.198  11.2565  11.0803  40.6027
 UOW  H67  H   HCH2  0   0.237  11.3243  10.1554  39.0998
 UOW  H69  H   HCH2  0   0.242  10.9659   8.7036  41.1135
 UOW  H70  H   HCH2  0   0.226  12.4457   8.2821  40.2528
 UOW  H71  H   HCR6  0   0.289  11.9211   4.9170  45.5884
 UOW  H46  H   HCR6  0   0.279  -0.3022   9.7090  47.2073
 UOW  H41  H   HCH1  0   0.286   1.8392   7.2585  48.9315
 UOW  H51  H   HOH1  0   0.463  -1.3608   5.8014  46.9985
 UOW  H52  H   HNH1  0   0.405   0.9437   7.7383  46.1973
 UOW  H56  H   HCH2  0   0.278   4.9799  10.8454  46.3900
 UOW  H57  H   HCH2  0   0.278   4.9105  11.1636  44.6545
 UOW  H58  H   HCR6  0   0.263   7.8147  11.5954  45.4053
 UOW  H61  H   HNH1  0   0.393  13.8470   7.5665  42.6635
 UOW  H63  H   HCH2  0   0.232  14.7350   9.2364  41.1846
 UOW  H64  H   HCH2  0   0.248  14.6715  10.2553  42.6224
 UOW  H65  H   HCH2  0   0.239  14.8142  11.6029  40.5174
 UOW  H66  H   HCH2  0   0.198  13.3608  11.9530  41.4573
 UOW  O11  O   OH1   0  -0.660  -0.9346   6.6197  47.2689
 UOW  C13  C   C     0   0.557   2.6202   8.6838  46.8657

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
 UOW  O34  C35  single    1.411  0.020  1.411
 UOW  O34  C33  single    1.409  0.020  1.409
 UOW  C35  C36  single    1.521  0.020  1.521
 UOW  C36  C31  single    1.529  0.020  1.529
 UOW  C33  C32  single    1.521  0.020  1.521
 UOW  C32  C31  single    1.524  0.020  1.524
 UOW  C31  N30  single    1.446  0.020  1.446
 UOW  N30  C29  single    1.342  0.020  1.342
 UOW  C29  N28  aromatic  1.333  0.020  1.333
 UOW  C29  N37  aromatic  1.343  0.020  1.343
 UOW  N28  C27  aromatic  1.326  0.020  1.326
 UOW  N37  C38  aromatic  1.314  0.020  1.314
 UOW  C27  C22  single    1.478  0.020  1.478
 UOW  C27  C39  aromatic  1.393  0.020  1.393
 UOW  C38  C39  aromatic  1.390  0.020  1.390
 UOW  C22  C23  aromatic  1.391  0.020  1.391
 UOW  C22  C21  aromatic  1.401  0.020  1.401
 UOW  C23  C24  aromatic  1.382  0.020  1.382
 UOW  C39  CL1  single    1.726  0.020  1.726
 UOW  C16  C15  single    1.525  0.020  1.525
 UOW  C21  C20  aromatic  1.387  0.020  1.387
 UOW  C24  C25  single    1.475  0.020  1.475
 UOW  C24  C19  aromatic  1.383  0.020  1.383
 UOW  O26  C25  double    1.219  0.020  1.219
 UOW  C20  C19  aromatic  1.384  0.020  1.384
 UOW  C25  N17  single    1.357  0.020  1.357
 UOW  C19  C18  single    1.495  0.020  1.495
 UOW  N17  C18  single    1.451  0.020  1.451
 UOW  N17  C15  single    1.441  0.020  1.441
 UOW  C15  C13  single    1.530  0.020  1.530
 UOW  C1   O2   single    1.416  0.020  1.416
 UOW  C13  N12  single    1.343  0.020  1.343
 UOW  C13  O14  double    1.219  0.020  1.219
 UOW  N12  C9   single    1.442  0.020  1.442
 UOW  O11  C10  single    1.406  0.020  1.406
 UOW  O2   C3   single    1.339  0.020  1.339
 UOW  C4   C3   aromatic  1.396  0.020  1.396
 UOW  C4   C5   aromatic  1.385  0.020  1.385
 UOW  C10  C9   single    1.524  0.020  1.524
 UOW  C9   C5   single    1.514  0.020  1.514
 UOW  C3   N8   aromatic  1.322  0.020  1.322
 UOW  C5   C6   aromatic  1.391  0.020  1.391
 UOW  N8   C7   aromatic  1.327  0.020  1.327
 UOW  C6   C7   aromatic  1.383  0.020  1.383
 UOW  C1   H44  single    0.970  0.020  1.090
 UOW  C1   H43  single    0.970  0.020  1.090
 UOW  C1   H45  single    0.970  0.020  1.090
 UOW  C6   H47  single    0.930  0.020  1.080
 UOW  C7   H48  single    0.930  0.020  1.080
 UOW  C10  H49  single    0.970  0.020  1.090
 UOW  C10  H50  single    0.970  0.020  1.090
 UOW  C15  H42  single    0.970  0.020  1.090
 UOW  C16  H53  single    0.970  0.020  1.090
 UOW  C16  H55  single    0.970  0.020  1.090
 UOW  C16  H54  single    0.970  0.020  1.090
 UOW  C21  H59  single    0.930  0.020  1.080
 UOW  C23  H60  single    0.930  0.020  1.080
 UOW  C31  H62  single    0.970  0.020  1.090
 UOW  C35  H68  single    0.970  0.020  1.090
 UOW  C35  H67  single    0.970  0.020  1.090
 UOW  C36  H69  single    0.970  0.020  1.090
 UOW  C36  H70  single    0.970  0.020  1.090
 UOW  C38  H71  single    0.930  0.020  1.080
 UOW  C4   H46  single    0.930  0.020  1.080
 UOW  C9   H41  single    0.970  0.020  1.090
 UOW  O11  H51  single    0.850  0.020  0.980
 UOW  N12  H52  single    0.860  0.020  1.020
 UOW  C18  H56  single    0.970  0.020  1.090
 UOW  C18  H57  single    0.970  0.020  1.090
 UOW  C20  H58  single    0.930  0.020  1.080
 UOW  N30  H61  single    0.860  0.020  1.020
 UOW  C32  H63  single    0.970  0.020  1.090
 UOW  C32  H64  single    0.970  0.020  1.090
 UOW  C33  H65  single    0.970  0.020  1.090
 UOW  C33  H66  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
 UOW  H45  C1   H43  108.88  3.000
 UOW  H45  C1   H44  108.77  3.000
 UOW  H43  C1   H44  108.78  3.000
 UOW  H45  C1   O2   111.95  3.000
 UOW  H43  C1   O2   111.96  3.000
 UOW  H44  C1   O2   106.39  3.000
 UOW  N8   C3   C4   123.20  3.000
 UOW  N8   C3   O2   113.28  3.000
 UOW  C4   C3   O2   123.52  3.000
 UOW  C9   C5   C4   121.71  3.000
 UOW  C9   C5   C6   119.80  3.000
 UOW  C4   C5   C6   118.47  3.000
 UOW  H47  C6   C7   120.39  3.000
 UOW  H47  C6   C5   121.40  3.000
 UOW  C7   C6   C5   118.21  3.000
 UOW  H48  C7   N8   116.09  3.000
 UOW  H48  C7   C6   120.05  3.000
 UOW  N8   C7   C6   123.86  3.000
 UOW  H50  C10  H49  107.38  3.000
 UOW  H50  C10  O11  111.93  3.000
 UOW  H49  C10  O11  112.28  3.000
 UOW  H50  C10  C9   108.22  3.000
 UOW  H49  C10  C9   108.46  3.000
 UOW  O11  C10  C9   108.46  3.000
 UOW  H42  C15  N17  107.64  3.000
 UOW  H42  C15  C16  108.15  3.000
 UOW  N17  C15  C16  112.43  3.000
 UOW  H42  C15  C13  109.25  3.000
 UOW  N17  C15  C13  109.63  3.000
 UOW  C16  C15  C13  109.68  3.000
 UOW  H54  C16  H55  108.71  3.000
 UOW  H54  C16  H53  107.69  3.000
 UOW  H55  C16  H53  107.83  3.000
 UOW  H54  C16  C15  110.58  3.000
 UOW  H55  C16  C15  112.21  3.000
 UOW  H53  C16  C15  109.68  3.000
 UOW  C20  C19  C18  130.62  3.000
 UOW  C18  C19  C24  109.23  3.000
 UOW  C20  C19  C24  120.15  3.000
 UOW  H59  C21  C20  119.28  3.000
 UOW  H59  C21  C22  119.02  3.000
 UOW  C20  C21  C22  121.69  3.000
 UOW  C27  C22  C23  121.44  3.000
 UOW  C23  C22  C21  119.66  3.000
 UOW  C27  C22  C21  118.85  3.000
 UOW  H60  C23  C24  120.28  3.000
 UOW  H60  C23  C22  121.69  3.000
 UOW  C24  C23  C22  118.01  3.000
 UOW  C25  C24  C23  128.96  3.000
 UOW  C25  C24  C19  108.69  3.000
 UOW  C23  C24  C19  122.34  3.000
 UOW  O26  C25  N17  125.84  3.000
 UOW  N17  C25  C24  106.07  3.000
 UOW  O26  C25  C24  128.09  3.000
 UOW  N28  C27  C39  119.98  3.000
 UOW  C39  C27  C22  124.04  3.000
 UOW  N28  C27  C22  115.97  3.000
 UOW  H62  C31  C32  108.27  3.000
 UOW  H62  C31  N30  107.84  3.000
 UOW  C32  C31  N30  109.87  3.000
 UOW  H62  C31  C36  108.44  3.000
 UOW  N30  C31  C36  112.88  3.000
 UOW  C32  C31  C36  109.43  3.000
 UOW  H67  C35  H68  107.37  3.000
 UOW  H67  C35  O34  107.08  3.000
 UOW  H68  C35  O34  110.32  3.000
 UOW  H67  C35  C36  110.67  3.000
 UOW  H68  C35  C36  109.45  3.000
 UOW  O34  C35  C36  111.84  3.000
 UOW  H70  C36  H69  107.49  3.000
 UOW  H70  C36  C35  109.94  3.000
 UOW  H69  C36  C35  109.46  3.000
 UOW  H70  C36  C31  109.42  3.000
 UOW  H69  C36  C31  110.47  3.000
 UOW  C35  C36  C31  110.02  3.000
 UOW  H71  C38  N37  117.14  3.000
 UOW  H71  C38  C39  119.93  3.000
 UOW  N37  C38  C39  122.93  3.000
 UOW  CL1  C39  C38  119.06  3.000
 UOW  CL1  C39  C27  123.83  3.000
 UOW  C38  C39  C27  117.07  3.000
 UOW  C3   O2   C1   118.95  3.000
 UOW  H46  C4   C5   120.18  3.000
 UOW  H46  C4   C3   121.35  3.000
 UOW  C5   C4   C3   118.48  3.000
 UOW  C7   N8   C3   117.79  3.000
 UOW  H41  C9   N12  108.54  3.000
 UOW  H41  C9   C10  106.58  3.000
 UOW  N12  C9   C10  109.30  3.000
 UOW  H41  C9   C5   108.16  3.000
 UOW  C10  C9   C5   111.14  3.000
 UOW  N12  C9   C5   112.89  3.000
 UOW  H52  N12  C9   117.60  3.000
 UOW  H52  N12  C13  119.40  3.000
 UOW  C9   N12  C13  122.58  3.000
 UOW  C18  N17  C25  113.50  3.000
 UOW  C18  N17  C15  124.56  3.000
 UOW  C25  N17  C15  120.72  3.000
 UOW  H57  C18  H56  107.78  3.000
 UOW  H57  C18  N17  111.86  3.000
 UOW  H56  C18  N17  111.58  3.000
 UOW  H57  C18  C19  111.76  3.000
 UOW  H56  C18  C19  111.57  3.000
 UOW  N17  C18  C19  102.30  3.000
 UOW  H58  C20  C21  120.27  3.000
 UOW  H58  C20  C19  121.60  3.000
 UOW  C21  C20  C19  118.13  3.000
 UOW  C29  N28  C27  118.77  3.000
 UOW  N37  C29  N30  116.69  3.000
 UOW  N37  C29  N28  124.92  3.000
 UOW  N30  C29  N28  118.39  3.000
 UOW  H61  N30  C29  116.19  3.000
 UOW  H61  N30  C31  118.11  3.000
 UOW  C29  N30  C31  124.73  3.000
 UOW  H64  C32  H63  107.42  3.000
 UOW  H64  C32  C33  109.31  3.000
 UOW  H63  C32  C33  109.69  3.000
 UOW  H64  C32  C31  110.60  3.000
 UOW  H63  C32  C31  109.87  3.000
 UOW  C33  C32  C31  109.91  3.000
 UOW  H66  C33  H65  107.37  3.000
 UOW  H66  C33  O34  110.35  3.000
 UOW  H65  C33  O34  107.10  3.000
 UOW  H66  C33  C32  109.24  3.000
 UOW  H65  C33  C32  110.46  3.000
 UOW  O34  C33  C32  112.20  3.000
 UOW  C33  O34  C35  111.99  3.000
 UOW  C29  N37  C38  116.28  3.000
 UOW  H51  O11  C10  108.65  3.000
 UOW  O14  C13  N12  123.57  3.000
 UOW  O14  C13  C15  121.60  3.000
 UOW  N12  C13  C15  114.81  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
 UOW  CONST_01  C6   C5   C4   C3      0.00   0.0  0
 UOW  CONST_02  C6   C7   N8   C3      0.00   0.0  0
 UOW  CONST_03  N8   C3   C4   C5      0.00   0.0  0
 UOW  CONST_04  N8   C7   C6   C5      0.00   0.0  0
 UOW  CONST_05  C4   C3   N8   C7      0.00   0.0  0
 UOW  CONST_06  C4   C5   C6   C7      0.00   0.0  0
 UOW  CONST_07  C22  C23  C24  C19     0.00   0.0  0
 UOW  CONST_08  C22  C21  C20  C19     0.00   0.0  0
 UOW  CONST_11  C24  C23  C22  C21     0.00   0.0  0
 UOW  CONST_12  C24  C19  C20  C21     0.00   0.0  0
 UOW  CONST_13  C29  N28  C27  C22   180.00   0.0  0
 UOW  CONST_14  C38  C39  C27  C22   180.00   0.0  0
 UOW  CONST_17  C20  C21  C22  C23     0.00   0.0  0
 UOW  CONST_18  C20  C19  C24  C23     0.00   0.0  0
 UOW  CONST_19  C27  C22  C23  C24   180.00   0.0  0
 UOW  CONST_20  N37  C29  N28  C27     0.00   0.0  0
 UOW  CONST_21  C20  C21  C22  C27   180.00   0.0  0
 UOW  CONST_22  N37  C38  C39  C27     0.00   0.0  0
 UOW  CONST_23  N28  C29  N37  C38     0.00   0.0  0
 UOW  CONST_24  N28  C27  C39  C38     0.00   0.0  0
 UOW  CONST_25  C29  N28  C27  C39     0.00   0.0  0
 UOW  CONST_26  C29  N37  C38  C39     0.00   0.0  0
 UOW  CONST_27  C18  N17  C25  C24     0.00   0.0  0
 UOW  CONST_28  C9   C5   C4   C3    180.00   0.0  0
 UOW  CONST_29  O2   C3   C4   C5    180.00   0.0  0
 UOW  CONST_30  O2   C3   N8   C7    180.00   0.0  0
 UOW  CONST_31  C9   C5   C6   C7    180.00   0.0  0
 UOW  CONST_32  CL1  C39  C27  C22     0.00   0.0  0
 UOW  CONST_33  N30  C29  N28  C27   180.00   0.0  0
 UOW  CONST_34  N30  C29  N37  C38   180.00   0.0  0
 UOW  CONST_35  CL1  C39  C27  N28   180.00   0.0  0
 UOW  CONST_36  CL1  C39  C38  N37   180.00   0.0  0
 UOW  CONST_37  N28  C29  N30  C31     0.00   0.0  0
 UOW  CONST_38  N37  C29  N30  C31   180.00   0.0  0
 UOW  CONST_39  C24  C25  N17  C15   180.00   0.0  0
 UOW  CONST_40  O26  C25  N17  C18   180.00   0.0  0
 UOW  CONST_41  H48  C7   N8   C3    180.00   0.0  0
 UOW  CONST_42  H48  C7   C6   C5    180.00   0.0  0
 UOW  CONST_43  H46  C4   C5   C6    180.00   0.0  0
 UOW  CONST_44  H60  C23  C24  C19   180.00   0.0  0
 UOW  CONST_45  H59  C21  C20  C19   180.00   0.0  0
 UOW  CONST_46  H60  C23  C22  C21   180.00   0.0  0
 UOW  CONST_47  H58  C20  C21  C22   180.00   0.0  0
 UOW  CONST_48  H59  C21  C22  C23   180.00   0.0  0
 UOW  CONST_49  H58  C20  C19  C24   180.00   0.0  0
 UOW  CONST_50  H60  C23  C24  C25     0.00   0.0  0
 UOW  CONST_51  H60  C23  C22  C27     0.00   0.0  0
 UOW  CONST_52  H59  C21  C22  C27     0.00   0.0  0
 UOW  CONST_53  H71  C38  C39  C27   180.00   0.0  0
 UOW  CONST_54  H47  C6   C5   C4    180.00   0.0  0
 UOW  CONST_55  H46  C4   C3   N8    180.00   0.0  0
 UOW  CONST_56  H47  C6   C7   N8    180.00   0.0  0
 UOW  CONST_57  H58  C20  C19  C18     0.00   0.0  0
 UOW  CONST_58  H71  C38  N37  C29   180.00   0.0  0
 UOW  CONST_59  O26  C25  N17  C15     0.00   0.0  0
 UOW  CONST_60  H61  N30  C29  N28   180.00   0.0  0
 UOW  CONST_61  H61  N30  C29  N37     0.00   0.0  0
 UOW  CONST_62  C9   N12  C13  C15   180.00   0.0  0
 UOW  CONST_63  O14  C13  N12  C9      0.00   0.0  0
 UOW  CONST_64  H52  N12  C13  C15     0.00   0.0  0
 UOW  CONST_65  H52  N12  C13  O14   180.00   0.0  0
 UOW  Var_01    O34  C35  C36  C31    56.44  30.0  1
 UOW  Var_02    O34  C33  C32  C31   -56.26  30.0  1
 UOW  Var_03    C32  C33  O34  C35    59.88  30.0  1
 UOW  Var_04    C33  O34  C35  C36   -59.87  30.0  1
 UOW  Var_05    H56  C18  C19  C24   116.82  30.0  1
 UOW  Var_06    H57  C18  C19  C24  -122.42  30.0  1
 UOW  Var_07    H56  C18  N17  C25  -114.82  30.0  1
 UOW  Var_08    H57  C18  N17  C25   124.34  30.0  1
 UOW  Var_09    H68  C35  C36  C31   -66.13  30.0  1
 UOW  Var_10    H67  C35  C36  C31   175.73  30.0  1
 UOW  Var_11    H65  C33  C32  C31  -175.68  30.0  1
 UOW  Var_12    H66  C33  C32  C31    66.43  30.0  1
 UOW  Var_13    H65  C33  O34  C35  -178.76  30.0  1
 UOW  Var_14    H66  C33  O34  C35   -62.19  30.0  1
 UOW  Var_15    H56  C18  C19  C20   -63.43  30.0  1
 UOW  Var_16    H57  C18  C19  C20    57.33  30.0  1
 UOW  Var_17    H68  C35  O34  C33    62.20  30.0  1
 UOW  Var_18    H67  C35  O34  C33   178.74  30.0  1
 UOW  Var_19    H69  C36  C35  O34   178.01  30.0  1
 UOW  Var_20    H70  C36  C35  O34   -64.13  30.0  1
 UOW  Var_21    H63  C32  C33  O34    64.64  30.0  1
 UOW  Var_22    H64  C32  C33  O34  -177.83  30.0  1
 UOW  Var_23    C4   C3   O2   C1     -0.92  30.0  2
 UOW  Var_24    N8   C3   O2   C1    179.08  30.0  2
 UOW  Var_25    H56  C18  N17  C15    52.57  30.0  1
 UOW  Var_26    H57  C18  N17  C15   -68.27  30.0  1
 UOW  Var_27    H44  C1   O2   C3   -179.14  30.0  3
 UOW  Var_28    H43  C1   O2   C3    -60.43  30.0  3
 UOW  Var_29    H45  C1   O2   C3     62.16  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
 UOW  chir_01  C15  C16  N17  C13  negativ
 UOW  chir_02  C31  C36  C32  N30  positiv
 UOW  chir_03  C9   N12  C10  C5   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
 UOW  plan-1  C3   0.020
 UOW  plan-1  C5   0.020
 UOW  plan-1  C6   0.020
 UOW  plan-1  C7   0.020
 UOW  plan-1  O2   0.020
 UOW  plan-1  C4   0.020
 UOW  plan-1  N8   0.020
 UOW  plan-1  C9   0.020
 UOW  plan-1  H47  0.020
 UOW  plan-1  H48  0.020
 UOW  plan-1  H46  0.020
 UOW  plan-2  C22  0.020
 UOW  plan-2  C27  0.020
 UOW  plan-2  C38  0.020
 UOW  plan-2  C39  0.020
 UOW  plan-2  N28  0.020
 UOW  plan-2  C29  0.020
 UOW  plan-2  N30  0.020
 UOW  plan-2  N37  0.020
 UOW  plan-2  CL1  0.020
 UOW  plan-2  H71  0.020
 UOW  plan-3  C15  0.020
 UOW  plan-3  C9   0.020
 UOW  plan-3  N12  0.020
 UOW  plan-3  O14  0.020
 UOW  plan-3  H52  0.020
 UOW  plan-3  C13  0.020
 UOW  plan-4  C31  0.020
 UOW  plan-4  C29  0.020
 UOW  plan-4  N30  0.020
 UOW  plan-4  H61  0.020
 UOW  plan-5  C15  0.020
 UOW  plan-5  C19  0.020
 UOW  plan-5  C21  0.020
 UOW  plan-5  C22  0.020
 UOW  plan-5  C23  0.020
 UOW  plan-5  C24  0.020
 UOW  plan-5  C25  0.020
 UOW  plan-5  C27  0.020
 UOW  plan-5  N17  0.020
 UOW  plan-5  C18  0.020
 UOW  plan-5  C20  0.020
 UOW  plan-5  O26  0.020
 UOW  plan-5  H59  0.020
 UOW  plan-5  H60  0.020
 UOW  plan-5  H58  0.020

