# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 03:16:04 2022
#   Inital geometry file: a 166 line input string
#   Ligand name: (2~{R})-2-[5-[5-chloranyl-2-[(2-methyl-1,2,3-triazol-4-yl)amino]pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-fluoranyl-5-methoxy-phenyl)-2-oxidanyl-ethyl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(F)cc(c1)[C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(cc3C2=O)c4nc(Nc5cnn(C)n5)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
 UOH  UOH  "(2~{R})-2-[5-[5-chloranyl-2-[(2-methyl-1,2,3-triazol-4-yl)amino]pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-fluoranyl-5-methoxy-phenyl)-2-oxidanyl-ethyl]propanamide"
  ligand  67  41  .  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_UOH
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
 UOH  C1   C   CH3   0  -0.438  -2.5426  13.1328  48.3084
 UOH  C3   C   CR6   0   0.421  -1.5607  10.9768  48.4161
 UOH  C5   C   CR6   0   0.571  -1.3721   9.7261  50.4264
 UOH  C7   C   CR16  0  -0.494  -0.7602   8.6778  49.7794
 UOH  C8   C   CR6   0   0.160  -0.5496   8.7848  48.4041
 UOH  C10  C   CH1   0  -0.156   0.0857   7.6108  47.6854
 UOH  C11  C   CH2   0  -0.167  -0.9336   6.5121  47.4095
 UOH  C16  C   CH1   0  -0.218   2.4013   8.9630  44.9992
 UOH  N18  N   NR5   0  -0.503   3.8387   9.0256  44.9542
 UOH  C19  C   CH2   0  -0.279   4.6113  10.2331  45.1746
 UOH  C21  C   CR16  0  -0.308   7.2190  10.3956  45.2554
 UOH  C22  C   CR16  0  -0.260   8.3902   9.6540  45.2039
 UOH  C23  C   CR6   0   0.041   8.3685   8.2584  45.0947
 UOH  C24  C   CR16  0  -0.329   7.1529   7.5873  45.0133
 UOH  C25  C   CR56  0  -0.057   5.9948   8.3416  45.0405
 UOH  C26  C   CR5   0   0.558   4.5903   7.8963  44.9459
 UOH  C28  C   CR6   0   0.356   9.6505   7.5305  45.0059
 UOH  C36  C   CH3   0  -0.497  13.7163  10.8961  39.7044
 UOH  C39  C   CR16  0   0.024  11.2136   5.8356  45.5719
 UOH  C40  C   CR6   0  -0.196   9.9698   6.4193  45.7802
 UOH  O2   O   O2    0  -0.465  -1.9049  12.0416  47.6745
 UOH  C4   C   CR16  0  -0.553  -1.7820  10.8833  49.7871
 UOH  F6   F   F     0  -0.317  -1.5788   9.6354  51.7501
 UOH  C9   C   CR16  0  -0.418  -0.9485   9.9237  47.7300
 UOH  O12  O   OH1   0  -0.661  -1.8892   7.0024  46.5022
 UOH  N13  N   NH1   0  -0.644   0.7321   7.9765  46.4480
 UOH  O15  O   O     0  -0.470   2.6186   8.7797  47.3922
 UOH  C17  C   CH3   0  -0.687   1.7569  10.2851  44.5914
 UOH  C20  C   CR56  0   0.089   6.0147   9.7190  45.1701
 UOH  O27  O   O     0  -0.470   4.1670   6.7558  44.8728
 UOH  N29  N   N     0  -0.474  10.5323   8.0049  44.1338
 UOH  C30  C   CR6   0   0.601  11.6942   7.3806  44.0075
 UOH  N31  N   NH1   0  -0.750  12.5951   7.8554  43.1121
 UOH  C32  C   CR5   0   0.399  12.4461   8.9401  42.2752
 UOH  C33  C   CR15  0  -0.169  11.4339   9.9015  42.1366
 UOH  N34  N   N     0  -0.240  11.8108  10.7319  41.1747
 UOH  N35  N   NR5   0  -0.058  12.9687  10.2889  40.7786
 UOH  N37  N   N     0  -0.305  13.4008   9.2147  41.3992
 UOH  N38  N   N     0  -0.440  12.0739   6.2964  44.6905
 UOH  CL1  CL  CL    0  -0.104   8.9324   5.7880  47.0015
 UOH  H45  H   HCH3  0   0.262  -2.7356  13.8703  47.5335
 UOH  H44  H   HCH3  0   0.230  -3.4932  12.8414  48.7622
 UOH  H46  H   HCH3  0   0.230  -1.9092  13.5857  49.0756
 UOH  H48  H   HCR6  0   0.268  -0.4468   7.7987  50.3293
 UOH  H42  H   HCH1  0   0.280   0.8369   7.1751  48.3496
 UOH  H50  H   HCH2  0   0.220  -1.3831   6.2101  48.3630
 UOH  H51  H   HCH2  0   0.225  -0.4005   5.6409  47.0104
 UOH  H43  H   HCH1  0   0.284   2.0805   8.1952  44.2901
 UOH  H57  H   HCH2  0   0.278   4.3563  10.7032  46.1281
 UOH  H58  H   HCH2  0   0.279   4.4468  10.9704  44.3852
 UOH  H59  H   HCR6  0   0.265   7.2587  11.4729  45.3523
 UOH  H60  H   HCR6  0   0.267   9.3436  10.1639  45.2574
 UOH  H61  H   HCR6  0   0.267   7.1060   6.5120  44.8983
 UOH  H65  H   HCH3  0   0.269  13.2136  11.8140  39.4192
 UOH  H64  H   HCH3  0   0.266  14.7263  11.1237  40.0370
 UOH  H66  H   HCH3  0   0.266  13.7612  10.2261  38.8477
 UOH  H67  H   HCR6  0   0.297  11.5125   4.9673  46.1493
 UOH  H47  H   HCR6  0   0.296  -2.2515  11.6705  50.3611
 UOH  H49  H   HCR6  0   0.260  -0.7864  10.0221  46.6644
 UOH  H52  H   HOH1  0   0.462  -2.4313   6.2668  46.2027
 UOH  H53  H   HNH1  0   0.404   0.2130   7.8481  45.5924
 UOH  H54  H   HCH3  0   0.265   0.6748  10.1715  44.5456
 UOH  H56  H   HCH3  0   0.247   1.9787  11.0839  45.2988
 UOH  H55  H   HCH3  0   0.261   2.1001  10.5874  43.6027
 UOH  H62  H   HNH1  0   0.416  13.4600   7.3405  43.0352
 UOH  H63  H   HCR5  0   0.287  10.5056  10.0184  42.6637
 UOH  C14  C   C     0   0.559   1.9406   8.5595  46.4036

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
 UOH  C36  N35  single    1.443  0.020  1.443
 UOH  N34  N35  aromatic  1.302  0.020  1.302
 UOH  N34  C33  aromatic  1.325  0.020  1.325
 UOH  N35  N37  aromatic  1.314  0.020  1.314
 UOH  C33  C32  aromatic  1.403  0.020  1.403
 UOH  N37  C32  aromatic  1.324  0.020  1.324
 UOH  C32  N31  single    1.378  0.020  1.378
 UOH  N31  C30  single    1.356  0.020  1.356
 UOH  C30  N29  aromatic  1.325  0.020  1.325
 UOH  C30  N38  aromatic  1.337  0.020  1.337
 UOH  N29  C28  aromatic  1.328  0.020  1.328
 UOH  N38  C39  aromatic  1.315  0.020  1.315
 UOH  C28  C23  single    1.477  0.020  1.477
 UOH  C28  C40  aromatic  1.391  0.020  1.391
 UOH  C23  C22  aromatic  1.400  0.020  1.400
 UOH  C23  C24  aromatic  1.391  0.020  1.391
 UOH  C22  C21  aromatic  1.387  0.020  1.387
 UOH  C17  C16  single    1.526  0.020  1.526
 UOH  C24  C25  aromatic  1.382  0.020  1.382
 UOH  C21  C20  aromatic  1.384  0.020  1.384
 UOH  C39  C40  aromatic  1.390  0.020  1.390
 UOH  C25  C20  aromatic  1.384  0.020  1.384
 UOH  C25  C26  single    1.476  0.020  1.476
 UOH  C20  C19  single    1.495  0.020  1.495
 UOH  C26  N18  single    1.357  0.020  1.357
 UOH  C26  O27  double    1.219  0.020  1.219
 UOH  N18  C19  single    1.450  0.020  1.450
 UOH  N18  C16  single    1.439  0.020  1.439
 UOH  C40  CL1  single    1.722  0.020  1.722
 UOH  C16  C14  single    1.532  0.020  1.532
 UOH  C14  N13  single    1.343  0.020  1.343
 UOH  C14  O15  double    1.219  0.020  1.219
 UOH  N13  C10  single    1.443  0.020  1.443
 UOH  O12  C11  single    1.406  0.020  1.406
 UOH  O2   C1   single    1.414  0.020  1.414
 UOH  O2   C3   single    1.342  0.020  1.342
 UOH  C9   C3   aromatic  1.398  0.020  1.398
 UOH  C9   C8   aromatic  1.382  0.020  1.382
 UOH  C11  C10  single    1.524  0.020  1.524
 UOH  C10  C8   single    1.516  0.020  1.516
 UOH  C3   C4   aromatic  1.392  0.020  1.392
 UOH  C8   C7   aromatic  1.395  0.020  1.395
 UOH  C4   C5   aromatic  1.384  0.020  1.384
 UOH  C7   C5   aromatic  1.375  0.020  1.375
 UOH  C5   F6   single    1.343  0.020  1.343
 UOH  C1   H45  single    0.970  0.020  1.090
 UOH  C1   H44  single    0.970  0.020  1.090
 UOH  C1   H46  single    0.970  0.020  1.090
 UOH  C7   H48  single    0.930  0.020  1.080
 UOH  C10  H42  single    0.970  0.020  1.090
 UOH  C11  H50  single    0.970  0.020  1.090
 UOH  C11  H51  single    0.970  0.020  1.090
 UOH  C16  H43  single    0.970  0.020  1.090
 UOH  C19  H57  single    0.970  0.020  1.090
 UOH  C19  H58  single    0.970  0.020  1.090
 UOH  C21  H59  single    0.930  0.020  1.080
 UOH  C22  H60  single    0.930  0.020  1.080
 UOH  C24  H61  single    0.930  0.020  1.080
 UOH  C36  H65  single    0.970  0.020  1.090
 UOH  C36  H64  single    0.970  0.020  1.090
 UOH  C36  H66  single    0.970  0.020  1.090
 UOH  C39  H67  single    0.930  0.020  1.080
 UOH  C4   H47  single    0.930  0.020  1.080
 UOH  C9   H49  single    0.930  0.020  1.080
 UOH  O12  H52  single    0.850  0.020  0.980
 UOH  N13  H53  single    0.860  0.020  1.020
 UOH  C17  H54  single    0.970  0.020  1.090
 UOH  C17  H56  single    0.970  0.020  1.090
 UOH  C17  H55  single    0.970  0.020  1.090
 UOH  N31  H62  single    0.860  0.020  1.020
 UOH  C33  H63  single    0.930  0.020  1.080

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
 UOH  H46  C1   H44  108.85  3.000
 UOH  H46  C1   H45  108.79  3.000
 UOH  H44  C1   H45  108.81  3.000
 UOH  H46  C1   O2   111.90  3.000
 UOH  H44  C1   O2   111.88  3.000
 UOH  H45  C1   O2   106.50  3.000
 UOH  C9   C3   C4   120.16  3.000
 UOH  C4   C3   O2   123.82  3.000
 UOH  C9   C3   O2   116.02  3.000
 UOH  F6   C5   C4   117.79  3.000
 UOH  F6   C5   C7   118.73  3.000
 UOH  C4   C5   C7   123.48  3.000
 UOH  H48  C7   C8   121.25  3.000
 UOH  H48  C7   C5   120.56  3.000
 UOH  C8   C7   C5   118.19  3.000
 UOH  C9   C8   C10  121.86  3.000
 UOH  C10  C8   C7   118.11  3.000
 UOH  C9   C8   C7   120.01  3.000
 UOH  H42  C10  N13  108.31  3.000
 UOH  H42  C10  C11  106.39  3.000
 UOH  N13  C10  C11  109.09  3.000
 UOH  H42  C10  C8   107.98  3.000
 UOH  C11  C10  C8   111.34  3.000
 UOH  N13  C10  C8   113.45  3.000
 UOH  H51  C11  H50  107.28  3.000
 UOH  H51  C11  O12  111.87  3.000
 UOH  H50  C11  O12  112.25  3.000
 UOH  H51  C11  C10  108.27  3.000
 UOH  H50  C11  C10  108.38  3.000
 UOH  O12  C11  C10  108.67  3.000
 UOH  H43  C16  C17  108.13  3.000
 UOH  H43  C16  N18  107.65  3.000
 UOH  C17  C16  N18  112.06  3.000
 UOH  H43  C16  C14  108.75  3.000
 UOH  N18  C16  C14  109.90  3.000
 UOH  C17  C16  C14  110.25  3.000
 UOH  C26  N18  C19  113.50  3.000
 UOH  C19  N18  C16  124.29  3.000
 UOH  C26  N18  C16  121.15  3.000
 UOH  H58  C19  H57  107.75  3.000
 UOH  H58  C19  C20  111.80  3.000
 UOH  H57  C19  C20  111.69  3.000
 UOH  H58  C19  N18  111.83  3.000
 UOH  H57  C19  N18  111.48  3.000
 UOH  C20  C19  N18  102.32  3.000
 UOH  H59  C21  C20  121.60  3.000
 UOH  H59  C21  C22  120.30  3.000
 UOH  C20  C21  C22  118.10  3.000
 UOH  H60  C22  C23  119.15  3.000
 UOH  H60  C22  C21  119.34  3.000
 UOH  C23  C22  C21  121.51  3.000
 UOH  C28  C23  C24  121.15  3.000
 UOH  C24  C23  C22  119.94  3.000
 UOH  C28  C23  C22  118.85  3.000
 UOH  H61  C24  C25  120.52  3.000
 UOH  H61  C24  C23  121.56  3.000
 UOH  C25  C24  C23  117.89  3.000
 UOH  C20  C25  C26  108.66  3.000
 UOH  C26  C25  C24  129.13  3.000
 UOH  C20  C25  C24  122.21  3.000
 UOH  O27  C26  C25  128.06  3.000
 UOH  O27  C26  N18  125.94  3.000
 UOH  C25  C26  N18  106.00  3.000
 UOH  N29  C28  C40  119.89  3.000
 UOH  C40  C28  C23  124.01  3.000
 UOH  N29  C28  C23  116.10  3.000
 UOH  H66  C36  H64  109.35  3.000
 UOH  H66  C36  H65  109.45  3.000
 UOH  H64  C36  H65  109.49  3.000
 UOH  H66  C36  N35  110.38  3.000
 UOH  H64  C36  N35  109.98  3.000
 UOH  H65  C36  N35  108.16  3.000
 UOH  H67  C39  N38  117.19  3.000
 UOH  H67  C39  C40  120.21  3.000
 UOH  N38  C39  C40  122.60  3.000
 UOH  CL1  C40  C39  119.43  3.000
 UOH  CL1  C40  C28  123.30  3.000
 UOH  C39  C40  C28  117.22  3.000
 UOH  C3   O2   C1   118.69  3.000
 UOH  H47  C4   C5   119.48  3.000
 UOH  H47  C4   C3   122.88  3.000
 UOH  C5   C4   C3   117.64  3.000
 UOH  H49  C9   C8   120.78  3.000
 UOH  H49  C9   C3   118.70  3.000
 UOH  C8   C9   C3   120.52  3.000
 UOH  H52  O12  C11  108.51  3.000
 UOH  H53  N13  C14  119.36  3.000
 UOH  H53  N13  C10  117.68  3.000
 UOH  C14  N13  C10  122.79  3.000
 UOH  H55  C17  H56  108.76  3.000
 UOH  H55  C17  H54  107.69  3.000
 UOH  H56  C17  H54  107.82  3.000
 UOH  H55  C17  C16  110.48  3.000
 UOH  H56  C17  C16  112.06  3.000
 UOH  H54  C17  C16  109.90  3.000
 UOH  C25  C20  C21  120.33  3.000
 UOH  C25  C20  C19  109.22  3.000
 UOH  C21  C20  C19  130.44  3.000
 UOH  C30  N29  C28  118.47  3.000
 UOH  N38  C30  N31  115.64  3.000
 UOH  N38  C30  N29  125.64  3.000
 UOH  N31  C30  N29  118.72  3.000
 UOH  H62  N31  C32  116.60  3.000
 UOH  H62  N31  C30  116.16  3.000
 UOH  C32  N31  C30  127.21  3.000
 UOH  N37  C32  C33  108.22  3.000
 UOH  N37  C32  N31  119.14  3.000
 UOH  C33  C32  N31  132.64  3.000
 UOH  H63  C33  N34  122.26  3.000
 UOH  H63  C33  C32  130.53  3.000
 UOH  N34  C33  C32  107.21  3.000
 UOH  N35  N34  C33  105.11  3.000
 UOH  N37  N35  N34  115.29  3.000
 UOH  N37  N35  C36  121.70  3.000
 UOH  N34  N35  C36  122.98  3.000
 UOH  N35  N37  C32  104.18  3.000
 UOH  C30  N38  C39  116.17  3.000
 UOH  O15  C14  N13  123.53  3.000
 UOH  O15  C14  C16  121.92  3.000
 UOH  N13  C14  C16  114.54  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
 UOH  CONST_01  C7   C8   C9   C3      0.00   0.0  0
 UOH  CONST_02  C7   C5   C4   C3      0.00   0.0  0
 UOH  CONST_03  C9   C3   C4   C5      0.00   0.0  0
 UOH  CONST_04  C9   C8   C7   C5      0.00   0.0  0
 UOH  CONST_05  C4   C3   C9   C8      0.00   0.0  0
 UOH  CONST_06  C4   C5   C7   C8      0.00   0.0  0
 UOH  CONST_07  C28  C23  C22  C21   180.00   0.0  0
 UOH  CONST_08  C24  C23  C22  C21     0.00   0.0  0
 UOH  CONST_09  C24  C25  C20  C21     0.00   0.0  0
 UOH  CONST_12  C25  C24  C23  C22     0.00   0.0  0
 UOH  CONST_13  C25  C20  C21  C22     0.00   0.0  0
 UOH  CONST_14  C30  N29  C28  C23   180.00   0.0  0
 UOH  CONST_15  C39  C40  C28  C23   180.00   0.0  0
 UOH  CONST_16  C20  C21  C22  C23     0.00   0.0  0
 UOH  CONST_17  C20  C25  C24  C23     0.00   0.0  0
 UOH  CONST_20  C28  C23  C24  C25   180.00   0.0  0
 UOH  CONST_21  N38  C30  N29  C28     0.00   0.0  0
 UOH  CONST_22  N38  C39  C40  C28     0.00   0.0  0
 UOH  CONST_23  N29  C30  N38  C39     0.00   0.0  0
 UOH  CONST_24  N29  C28  C40  C39     0.00   0.0  0
 UOH  CONST_25  C30  N29  C28  C40     0.00   0.0  0
 UOH  CONST_26  C30  N38  C39  C40     0.00   0.0  0
 UOH  CONST_27  N35  N34  C33  C32     0.00   0.0  0
 UOH  CONST_28  N34  N35  N37  C32     0.00   0.0  0
 UOH  CONST_29  N37  N35  N34  C33     0.00   0.0  0
 UOH  CONST_30  N35  N37  C32  C33     0.00   0.0  0
 UOH  CONST_31  N37  C32  C33  N34     0.00   0.0  0
 UOH  CONST_32  C25  C26  N18  C19     0.00   0.0  0
 UOH  CONST_33  C10  C8   C9   C3    180.00   0.0  0
 UOH  CONST_34  F6   C5   C4   C3    180.00   0.0  0
 UOH  CONST_35  O2   C3   C4   C5    180.00   0.0  0
 UOH  CONST_36  C10  C8   C7   C5    180.00   0.0  0
 UOH  CONST_37  O2   C3   C9   C8    180.00   0.0  0
 UOH  CONST_38  F6   C5   C7   C8    180.00   0.0  0
 UOH  CONST_39  CL1  C40  C28  C23     0.00   0.0  0
 UOH  CONST_40  N31  C30  N29  C28   180.00   0.0  0
 UOH  CONST_41  C33  N34  N35  C36   180.00   0.0  0
 UOH  CONST_42  C32  N37  N35  C36   180.00   0.0  0
 UOH  CONST_43  N31  C30  N38  C39   180.00   0.0  0
 UOH  CONST_44  CL1  C40  C28  N29   180.00   0.0  0
 UOH  CONST_45  N34  C33  C32  N31   180.00   0.0  0
 UOH  CONST_46  N35  N37  C32  N31   180.00   0.0  0
 UOH  CONST_47  CL1  C40  C39  N38   180.00   0.0  0
 UOH  CONST_48  C25  C26  N18  C16   180.00   0.0  0
 UOH  CONST_49  O27  C26  N18  C19   180.00   0.0  0
 UOH  CONST_50  H49  C9   C8   C7    180.00   0.0  0
 UOH  CONST_51  H47  C4   C5   C7    180.00   0.0  0
 UOH  CONST_52  H59  C21  C20  C19     0.00   0.0  0
 UOH  CONST_53  H61  C24  C23  C22   180.00   0.0  0
 UOH  CONST_54  H59  C21  C22  C23   180.00   0.0  0
 UOH  CONST_55  H60  C22  C23  C24   180.00   0.0  0
 UOH  CONST_56  H59  C21  C20  C25   180.00   0.0  0
 UOH  CONST_57  H61  C24  C25  C26     0.00   0.0  0
 UOH  CONST_58  H60  C22  C23  C28     0.00   0.0  0
 UOH  CONST_59  H61  C24  C23  C28     0.00   0.0  0
 UOH  CONST_60  H67  C39  C40  C28   180.00   0.0  0
 UOH  CONST_61  H49  C9   C3   C4    180.00   0.0  0
 UOH  CONST_62  H48  C7   C5   C4    180.00   0.0  0
 UOH  CONST_63  H47  C4   C3   C9    180.00   0.0  0
 UOH  CONST_64  H48  C7   C8   C9    180.00   0.0  0
 UOH  CONST_65  H60  C22  C21  C20   180.00   0.0  0
 UOH  CONST_66  H61  C24  C25  C20   180.00   0.0  0
 UOH  CONST_67  H67  C39  N38  C30   180.00   0.0  0
 UOH  CONST_68  H63  C33  N34  N35   180.00   0.0  0
 UOH  CONST_69  H63  C33  C32  N37   180.00   0.0  0
 UOH  CONST_70  O27  C26  N18  C16     0.00   0.0  0
 UOH  CONST_71  C16  C14  N13  C10   180.00   0.0  0
 UOH  CONST_72  O15  C14  N13  C10     0.00   0.0  0
 UOH  CONST_73  H53  N13  C14  C16     0.00   0.0  0
 UOH  CONST_74  H53  N13  C14  O15   180.00   0.0  0
 UOH  Var_01    C32  N31  C30  N29    -0.64  30.0  1
 UOH  Var_02    C33  C32  N31  C30     4.74  30.0  2
 UOH  Var_03    N37  C32  N31  C30  -175.79  30.0  2
 UOH  Var_04    N38  C30  N31  C32   179.09  30.0  2
 UOH  Var_05    H57  C19  C20  C21   -64.84  30.0  1
 UOH  Var_06    H58  C19  C20  C21    55.99  30.0  1
 UOH  Var_07    H57  C19  C20  C25   116.01  30.0  1
 UOH  Var_08    H58  C19  C20  C25  -123.17  30.0  1
 UOH  Var_09    H57  C19  N18  C26  -113.95  30.0  1
 UOH  Var_10    H58  C19  N18  C26   125.34  30.0  1
 UOH  Var_11    C9   C3   O2   C1    179.25  30.0  2
 UOH  Var_12    C4   C3   O2   C1     -0.67  30.0  2
 UOH  Var_13    H57  C19  N18  C16    54.37  30.0  1
 UOH  Var_14    H58  C19  N18  C16   -66.34  30.0  1
 UOH  Var_15    H62  N31  C30  N29  -178.90  30.0  1
 UOH  Var_16    H62  N31  C32  C33  -177.01  30.0  2
 UOH  Var_17    H65  C36  N35  N34     7.61  30.0  2
 UOH  Var_18    H64  C36  N35  N34   127.14  30.0  2
 UOH  Var_19    H66  C36  N35  N34  -112.12  30.0  2
 UOH  Var_20    H65  C36  N35  N37  -174.57  30.0  2
 UOH  Var_21    H64  C36  N35  N37   -55.04  30.0  2
 UOH  Var_22    H66  C36  N35  N37    65.71  30.0  2
 UOH  Var_23    H62  N31  C32  N37     2.46  30.0  2
 UOH  Var_24    H62  N31  C30  N38     0.84  30.0  1
 UOH  Var_25    H45  C1   O2   C3   -179.61  30.0  3
 UOH  Var_26    H44  C1   O2   C3    -60.83  30.0  3
 UOH  Var_27    H46  C1   O2   C3     61.63  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
 UOH  chir_01  C10  N13  C11  C8   positiv
 UOH  chir_02  C16  N18  C14  C17  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
 UOH  plan-1  C36  0.020
 UOH  plan-1  N31  0.020
 UOH  plan-1  C32  0.020
 UOH  plan-1  C33  0.020
 UOH  plan-1  N34  0.020
 UOH  plan-1  N35  0.020
 UOH  plan-1  N37  0.020
 UOH  plan-1  H63  0.020
 UOH  plan-2  C3   0.020
 UOH  plan-2  C5   0.020
 UOH  plan-2  C7   0.020
 UOH  plan-2  C8   0.020
 UOH  plan-2  C10  0.020
 UOH  plan-2  O2   0.020
 UOH  plan-2  C4   0.020
 UOH  plan-2  F6   0.020
 UOH  plan-2  C9   0.020
 UOH  plan-2  H48  0.020
 UOH  plan-2  H47  0.020
 UOH  plan-2  H49  0.020
 UOH  plan-3  C23  0.020
 UOH  plan-3  C28  0.020
 UOH  plan-3  C39  0.020
 UOH  plan-3  C40  0.020
 UOH  plan-3  N29  0.020
 UOH  plan-3  C30  0.020
 UOH  plan-3  N31  0.020
 UOH  plan-3  N38  0.020
 UOH  plan-3  CL1  0.020
 UOH  plan-3  H67  0.020
 UOH  plan-4  C10  0.020
 UOH  plan-4  C16  0.020
 UOH  plan-4  N13  0.020
 UOH  plan-4  O15  0.020
 UOH  plan-4  H53  0.020
 UOH  plan-4  C14  0.020
 UOH  plan-5  C16  0.020
 UOH  plan-5  N18  0.020
 UOH  plan-5  C19  0.020
 UOH  plan-5  C21  0.020
 UOH  plan-5  C22  0.020
 UOH  plan-5  C23  0.020
 UOH  plan-5  C24  0.020
 UOH  plan-5  C25  0.020
 UOH  plan-5  C26  0.020
 UOH  plan-5  C28  0.020
 UOH  plan-5  C20  0.020
 UOH  plan-5  O27  0.020
 UOH  plan-5  H59  0.020
 UOH  plan-5  H60  0.020
 UOH  plan-5  H61  0.020

