# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 19:32:13 2022
#   Inital geometry file: a 165 line input string
#   Ligand name: 6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxidanylidene-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3~{H}-isoindol-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1cnc(NC2CCOCC2)nc1c3ccc4CN(CC(=O)N5CCc6ccccc6CC5)C(=O)c4c3
#
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
 UO5  UO5  "6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxidanylidene-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3~{H}-isoindol-1-one"
  ligand  68  38  .  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_UO5
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
 UO5  C2   C   CR6   0  -0.203  10.1265   6.4122  45.1385
 UO5  C3   C   CR16  0   0.017  11.3171   5.8041  44.7595
 UO5  N4   N   N     0  -0.448  12.1407   6.3331  43.8834
 UO5  C5   C   CR6   0   0.600  11.7832   7.5227  43.3721
 UO5  C7   C   CH1   0  -0.068  12.3837   9.2962  41.7576
 UO5  C8   C   CH2   0  -0.467  13.7012   9.9377  41.3388
 UO5  C11  C   CH2   0  -0.184  11.3877  10.3293  39.7104
 UO5  C12  C   CH2   0  -0.455  11.5222   9.0479  40.5190
 UO5  C14  C   CR6   0   0.339   9.8188   7.6318  44.5401
 UO5  C15  C   CR6   0   0.048   8.5964   8.4080  44.8367
 UO5  C16  C   CR16  0  -0.265   8.7162   9.7803  45.0868
 UO5  C19  C   CH2   0  -0.275   5.0076  10.5306  45.6429
 UO5  C22  C   C     0   0.553   2.4918   9.2010  47.1995
 UO5  C25  C   CH2   0  -0.306   1.0003   9.3698  49.0848
 UO5  C26  C   CH2   0  -0.549   1.1039  10.7790  49.7253
 UO5  C27  C   CR6   0   0.108   1.8881  11.7447  48.8835
 UO5  C28  C   CR16  0  -0.309   3.1115  12.2500  49.3077
 UO5  C31  C   CR16  0  -0.305   2.1204  13.0075  46.8417
 UO5  C35  C   CR5   0   0.549   4.8118   8.2392  45.1576
 UO5  C37  C   CR56  0  -0.057   6.2416   8.6120  45.0983
 UO5  C38  C   CR16  0  -0.333   7.3384   7.8130  44.8350
 UO5  CL1  CL  CL    0  -0.117   9.1498   5.6683  46.3517
 UO5  N6   N   NH1   0  -0.665  12.6427   8.0884  42.5092
 UO5  C9   C   CH2   0  -0.182  13.4317  11.1622  40.4770
 UO5  O10  O   O2    0  -0.477  12.6455  10.8551  39.3481
 UO5  N13  N   N     0  -0.479  10.6578   8.1741  43.6679
 UO5  C17  C   CR16  0  -0.308   7.6090  10.5671  45.3696
 UO5  C18  C   CR56  0   0.086   6.3641   9.9626  45.3770
 UO5  N20  N   NR5   0  -0.495   4.1444   9.3909  45.4159
 UO5  O23  O   O     0  -0.474   3.4053   8.8224  47.9133
 UO5  N24  N   NT    0  -0.454   1.2304   9.3872  47.6532
 UO5  C29  C   CR16  0  -0.255   3.8371  13.1302  48.5142
 UO5  C30  C   CR16  0  -0.257   3.3395  13.5120  47.2775
 UO5  C32  C   CR6   0   0.084   1.3865  12.1286  47.6302
 UO5  C33  C   CH2   0  -0.547   0.0838  11.5496  47.1559
 UO5  C34  C   CH2   0  -0.329   0.1938  10.0310  46.8708
 UO5  O36  O   O     0  -0.468   4.3176   7.1378  44.9963
 UO5  H39  H   HCR6  0   0.289  11.6028   4.8526  45.1963
 UO5  H41  H   HCH1  0   0.245  11.8552   9.9929  42.4144
 UO5  H42  H   HCH2  0   0.232  14.3035   9.2169  40.7759
 UO5  H43  H   HCH2  0   0.248  14.2806  10.2335  42.2165
 UO5  H47  H   HCH2  0   0.198  10.8168  11.0702  40.2903
 UO5  H46  H   HCH2  0   0.237  10.8386  10.1449  38.7858
 UO5  H48  H   HCH2  0   0.242  10.5304   8.6937  40.8088
 UO5  H49  H   HCH2  0   0.227  11.9845   8.2676  39.9068
 UO5  H50  H   HCR6  0   0.266   9.6988  10.2335  45.0696
 UO5  H53  H   HCH2  0   0.275   4.9163  10.9062  46.6669
 UO5  H52  H   HCH2  0   0.274   4.7595  11.3558  44.9695
 UO5  H55  H   HCH2  0   0.293   2.3696  10.4201  45.3953
 UO5  H54  H   HCH2  0   0.305   2.2191   8.6961  45.1148
 UO5  H56  H   HCH2  0   0.265   1.7224   8.6999  49.5417
 UO5  H58  H   HCH2  0   0.268   1.5599  10.6847  50.7115
 UO5  H59  H   HCH2  0   0.253   0.0992  11.1760  49.8915
 UO5  H60  H   HCR6  0   0.245   3.5055  11.9487  50.2715
 UO5  H63  H   HCR6  0   0.247   1.7329  13.2969  45.8715
 UO5  H68  H   HCR6  0   0.265   7.2104   6.7621  44.6107
 UO5  H40  H   HNH1  0   0.392  13.4287   7.5209  42.2314
 UO5  H44  H   HCH2  0   0.239  14.3684  11.5847  40.1105
 UO5  H45  H   HCH2  0   0.198  12.9389  11.9341  41.0872
 UO5  H51  H   HCR6  0   0.263   7.7273  11.6233  45.5745
 UO5  H61  H   HCR6  0   0.250   4.7879  13.5136  48.8617
 UO5  H62  H   HCR6  0   0.250   3.8979  14.1950  46.6502
 UO5  H64  H   HCH2  0   0.271  -0.2494  12.0548  46.2488
 UO5  H65  H   HCH2  0   0.256  -0.6919  11.7223  47.9061
 UO5  H66  H   HCH2  0   0.269  -0.7553   9.5435  47.0984
 UO5  H67  H   HCH2  0   0.279   0.3717   9.8597  45.8126
 UO5  C21  C   CH2   0  -0.448   2.7484   9.4461  45.7076
 UO5  H57  H   HCH2  0   0.255   0.0096   8.9513  49.2659

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
 UO5  O10  C11  single    1.411  0.020  1.411
 UO5  O10  C9   single    1.410  0.020  1.410
 UO5  C11  C12  single    1.521  0.020  1.521
 UO5  C12  C7   single    1.529  0.020  1.529
 UO5  C9   C8   single    1.521  0.020  1.521
 UO5  C8   C7   single    1.524  0.020  1.524
 UO5  C7   N6   single    1.446  0.020  1.446
 UO5  N6   C5   single    1.343  0.020  1.343
 UO5  C5   N13  aromatic  1.334  0.020  1.334
 UO5  C5   N4   aromatic  1.343  0.020  1.343
 UO5  N13  C14  aromatic  1.326  0.020  1.326
 UO5  N4   C3   aromatic  1.314  0.020  1.314
 UO5  C14  C15  single    1.478  0.020  1.478
 UO5  C14  C2   aromatic  1.393  0.020  1.393
 UO5  C16  C15  aromatic  1.400  0.020  1.400
 UO5  C16  C17  aromatic  1.387  0.020  1.387
 UO5  C15  C38  aromatic  1.392  0.020  1.392
 UO5  C3   C2   aromatic  1.390  0.020  1.390
 UO5  C17  C18  aromatic  1.384  0.020  1.384
 UO5  C38  C37  aromatic  1.382  0.020  1.382
 UO5  C2   CL1  single    1.726  0.020  1.726
 UO5  C18  C37  aromatic  1.384  0.020  1.384
 UO5  C18  C19  single    1.494  0.020  1.494
 UO5  C37  C35  single    1.479  0.020  1.479
 UO5  C19  N20  single    1.448  0.020  1.448
 UO5  C35  N20  single    1.356  0.020  1.356
 UO5  C35  O36  double    1.218  0.020  1.218
 UO5  N20  C21  single    1.427  0.020  1.427
 UO5  C21  C22  single    1.534  0.020  1.534
 UO5  C31  C30  aromatic  1.390  0.020  1.390
 UO5  C31  C32  aromatic  1.390  0.020  1.390
 UO5  C30  C29  aromatic  1.387  0.020  1.387
 UO5  C34  C33  single    1.549  0.020  1.549
 UO5  C34  N24  single    1.450  0.020  1.450
 UO5  C33  C32  single    1.502  0.020  1.502
 UO5  C22  N24  single    1.353  0.020  1.353
 UO5  C22  O23  double    1.220  0.020  1.220
 UO5  C32  C27  aromatic  1.403  0.020  1.403
 UO5  C29  C28  aromatic  1.390  0.020  1.390
 UO5  N24  C25  single    1.450  0.020  1.450
 UO5  C27  C28  aromatic  1.390  0.020  1.390
 UO5  C27  C26  single    1.502  0.020  1.502
 UO5  C25  C26  single    1.551  0.020  1.551
 UO5  C3   H39  single    0.930  0.020  1.080
 UO5  C7   H41  single    0.970  0.020  1.090
 UO5  C8   H42  single    0.970  0.020  1.090
 UO5  C8   H43  single    0.970  0.020  1.090
 UO5  C11  H47  single    0.970  0.020  1.090
 UO5  C11  H46  single    0.970  0.020  1.090
 UO5  C12  H48  single    0.970  0.020  1.090
 UO5  C12  H49  single    0.970  0.020  1.090
 UO5  C16  H50  single    0.930  0.020  1.080
 UO5  C19  H53  single    0.970  0.020  1.090
 UO5  C19  H52  single    0.970  0.020  1.090
 UO5  C21  H55  single    0.970  0.020  1.090
 UO5  C21  H54  single    0.970  0.020  1.090
 UO5  C25  H57  single    0.970  0.020  1.090
 UO5  C25  H56  single    0.970  0.020  1.090
 UO5  C26  H58  single    0.970  0.020  1.090
 UO5  C26  H59  single    0.970  0.020  1.090
 UO5  C28  H60  single    0.930  0.020  1.080
 UO5  C31  H63  single    0.930  0.020  1.080
 UO5  C38  H68  single    0.930  0.020  1.080
 UO5  N6   H40  single    0.860  0.020  1.020
 UO5  C9   H44  single    0.970  0.020  1.090
 UO5  C9   H45  single    0.970  0.020  1.090
 UO5  C17  H51  single    0.930  0.020  1.080
 UO5  C29  H61  single    0.930  0.020  1.080
 UO5  C30  H62  single    0.930  0.020  1.080
 UO5  C33  H64  single    0.970  0.020  1.090
 UO5  C33  H65  single    0.970  0.020  1.090
 UO5  C34  H66  single    0.970  0.020  1.090
 UO5  C34  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
 UO5  CL1  C2   C14  123.67  3.000
 UO5  CL1  C2   C3   119.20  3.000
 UO5  C14  C2   C3   117.08  3.000
 UO5  H39  C3   N4   117.16  3.000
 UO5  H39  C3   C2   119.97  3.000
 UO5  N4   C3   C2   122.88  3.000
 UO5  C5   N4   C3   116.33  3.000
 UO5  N13  C5   N6   118.48  3.000
 UO5  N13  C5   N4   124.94  3.000
 UO5  N6   C5   N4   116.57  3.000
 UO5  H41  C7   N6   107.85  3.000
 UO5  H41  C7   C12  108.52  3.000
 UO5  N6   C7   C12  112.73  3.000
 UO5  H41  C7   C8   108.34  3.000
 UO5  N6   C7   C8   109.85  3.000
 UO5  C12  C7   C8   109.44  3.000
 UO5  H43  C8   H42  107.42  3.000
 UO5  H43  C8   C9   109.34  3.000
 UO5  H42  C8   C9   109.63  3.000
 UO5  H43  C8   C7   110.59  3.000
 UO5  H42  C8   C7   109.86  3.000
 UO5  C9   C8   C7   109.96  3.000
 UO5  H46  C11  H47  107.41  3.000
 UO5  H46  C11  O10  107.10  3.000
 UO5  H47  C11  O10  110.30  3.000
 UO5  H46  C11  C12  110.65  3.000
 UO5  H47  C11  C12  109.45  3.000
 UO5  O10  C11  C12  111.82  3.000
 UO5  H49  C12  H48  107.50  3.000
 UO5  H49  C12  C11  109.92  3.000
 UO5  H48  C12  C11  109.51  3.000
 UO5  H49  C12  C7   109.33  3.000
 UO5  H48  C12  C7   110.44  3.000
 UO5  C11  C12  C7   110.10  3.000
 UO5  N13  C14  C15  116.13  3.000
 UO5  C15  C14  C2   123.80  3.000
 UO5  N13  C14  C2   120.06  3.000
 UO5  C38  C15  C16  119.78  3.000
 UO5  C38  C15  C14  121.52  3.000
 UO5  C16  C15  C14  118.67  3.000
 UO5  H50  C16  C17  119.37  3.000
 UO5  H50  C16  C15  119.03  3.000
 UO5  C17  C16  C15  121.60  3.000
 UO5  H52  C19  H53  107.35  3.000
 UO5  H52  C19  N20  111.23  3.000
 UO5  H53  C19  N20  111.54  3.000
 UO5  H52  C19  C18  112.53  3.000
 UO5  H53  C19  C18  111.88  3.000
 UO5  N20  C19  C18  102.37  3.000
 UO5  N24  C22  O23  123.00  3.000
 UO5  O23  C22  C21  119.58  3.000
 UO5  N24  C22  C21  117.39  3.000
 UO5  H56  C25  H57  107.30  3.000
 UO5  H56  C25  N24  108.50  3.000
 UO5  H57  C25  N24  108.22  3.000
 UO5  H56  C25  C26  110.02  3.000
 UO5  H57  C25  C26  109.92  3.000
 UO5  N24  C25  C26  112.72  3.000
 UO5  H59  C26  H58  106.16  3.000
 UO5  H59  C26  C27  109.37  3.000
 UO5  H58  C26  C27  110.12  3.000
 UO5  H59  C26  C25  109.35  3.000
 UO5  H58  C26  C25  108.83  3.000
 UO5  C27  C26  C25  112.79  3.000
 UO5  C32  C27  C28  119.19  3.000
 UO5  C28  C27  C26  121.48  3.000
 UO5  C32  C27  C26  119.33  3.000
 UO5  H60  C28  C29  119.61  3.000
 UO5  H60  C28  C27  119.36  3.000
 UO5  C29  C28  C27  121.03  3.000
 UO5  H63  C31  C32  119.19  3.000
 UO5  H63  C31  C30  119.83  3.000
 UO5  C32  C31  C30  120.98  3.000
 UO5  O36  C35  N20  126.41  3.000
 UO5  O36  C35  C37  127.95  3.000
 UO5  N20  C35  C37  105.63  3.000
 UO5  C18  C37  C38  122.15  3.000
 UO5  C18  C37  C35  108.87  3.000
 UO5  C38  C37  C35  128.98  3.000
 UO5  H68  C38  C37  120.46  3.000
 UO5  H68  C38  C15  121.49  3.000
 UO5  C37  C38  C15  118.03  3.000
 UO5  H40  N6   C7   117.81  3.000
 UO5  H40  N6   C5   116.02  3.000
 UO5  C7   N6   C5   124.84  3.000
 UO5  H45  C9   H44  107.40  3.000
 UO5  H45  C9   O10  110.31  3.000
 UO5  H44  C9   O10  107.11  3.000
 UO5  H45  C9   C8   109.25  3.000
 UO5  H44  C9   C8   110.48  3.000
 UO5  O10  C9   C8   112.16  3.000
 UO5  C9   O10  C11  111.89  3.000
 UO5  C14  N13  C5   118.69  3.000
 UO5  H51  C17  C18  121.57  3.000
 UO5  H51  C17  C16  120.31  3.000
 UO5  C18  C17  C16  118.12  3.000
 UO5  C17  C18  C37  120.30  3.000
 UO5  C37  C18  C19  109.05  3.000
 UO5  C17  C18  C19  130.65  3.000
 UO5  C35  N20  C21  123.59  3.000
 UO5  C21  N20  C19  121.39  3.000
 UO5  C35  N20  C19  113.89  3.000
 UO5  C34  N24  C25  115.13  3.000
 UO5  C25  N24  C22  118.50  3.000
 UO5  C34  N24  C22  123.14  3.000
 UO5  H61  C29  C30  120.26  3.000
 UO5  H61  C29  C28  119.98  3.000
 UO5  C30  C29  C28  119.76  3.000
 UO5  H62  C30  C29  120.36  3.000
 UO5  H62  C30  C31  120.00  3.000
 UO5  C29  C30  C31  119.64  3.000
 UO5  C33  C32  C31  121.49  3.000
 UO5  C33  C32  C27  119.10  3.000
 UO5  C31  C32  C27  119.39  3.000
 UO5  H65  C33  H64  106.31  3.000
 UO5  H65  C33  C34  109.37  3.000
 UO5  H64  C33  C34  108.83  3.000
 UO5  H65  C33  C32  109.75  3.000
 UO5  H64  C33  C32  110.43  3.000
 UO5  C34  C33  C32  111.99  3.000
 UO5  H67  C34  H66  105.97  3.000
 UO5  H67  C34  C33  110.21  3.000
 UO5  H66  C34  C33  109.74  3.000
 UO5  H67  C34  N24  109.79  3.000
 UO5  H66  C34  N24  108.13  3.000
 UO5  C33  C34  N24  112.76  3.000
 UO5  H54  C21  H55  106.81  3.000
 UO5  H54  C21  N20  109.66  3.000
 UO5  H55  C21  N20  108.41  3.000
 UO5  H54  C21  C22  109.69  3.000
 UO5  H55  C21  C22  111.29  3.000
 UO5  N20  C21  C22  110.87  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
 UO5  CONST_01  C5   N13  C14  C2      0.00   0.0  0
 UO5  CONST_04  C5   N4   C3   C2      0.00   0.0  0
 UO5  CONST_05  N13  C5   N4   C3      0.00   0.0  0
 UO5  CONST_06  N13  C14  C2   C3      0.00   0.0  0
 UO5  CONST_07  C15  C14  C2   C3    180.00   0.0  0
 UO5  CONST_08  C14  N13  C5   N4      0.00   0.0  0
 UO5  CONST_09  C14  C2   C3   N4      0.00   0.0  0
 UO5  CONST_10  C15  C14  N13  C5    180.00   0.0  0
 UO5  CONST_11  C17  C16  C15  C14   180.00   0.0  0
 UO5  CONST_12  C37  C38  C15  C14   180.00   0.0  0
 UO5  CONST_13  C18  C17  C16  C15     0.00   0.0  0
 UO5  CONST_14  C18  C37  C38  C15     0.00   0.0  0
 UO5  CONST_16  C37  C38  C15  C16     0.00   0.0  0
 UO5  CONST_17  C37  C18  C17  C16     0.00   0.0  0
 UO5  CONST_18  C30  C29  C28  C27     0.00   0.0  0
 UO5  CONST_19  C31  C30  C29  C28     0.00   0.0  0
 UO5  CONST_21  C17  C16  C15  C38     0.00   0.0  0
 UO5  CONST_22  C17  C18  C37  C38     0.00   0.0  0
 UO5  CONST_23  C32  C31  C30  C29     0.00   0.0  0
 UO5  CONST_24  C37  C35  N20  C19     0.00   0.0  0
 UO5  CONST_25  N6   C5   N4   C3    180.00   0.0  0
 UO5  CONST_26  CL1  C2   C3   N4    180.00   0.0  0
 UO5  CONST_27  N6   C5   N13  C14   180.00   0.0  0
 UO5  CONST_28  CL1  C2   C14  C15     0.00   0.0  0
 UO5  CONST_29  N13  C14  C2   CL1   180.00   0.0  0
 UO5  CONST_30  C7   N6   C5   N4    180.00   0.0  0
 UO5  CONST_31  N13  C5   N6   C7      0.00   0.0  0
 UO5  CONST_32  O36  C35  N20  C19   180.00   0.0  0
 UO5  CONST_33  C37  C35  N20  C21   180.00   0.0  0
 UO5  CONST_34  H39  C3   N4   C5    180.00   0.0  0
 UO5  CONST_35  H50  C16  C15  C14     0.00   0.0  0
 UO5  CONST_36  H68  C38  C15  C14     0.00   0.0  0
 UO5  CONST_37  H39  C3   C2   C14   180.00   0.0  0
 UO5  CONST_38  H51  C17  C16  C15   180.00   0.0  0
 UO5  CONST_39  H68  C38  C15  C16   180.00   0.0  0
 UO5  CONST_40  H51  C17  C18  C19     0.00   0.0  0
 UO5  CONST_41  H61  C29  C28  C27   180.00   0.0  0
 UO5  CONST_42  H62  C30  C29  C28   180.00   0.0  0
 UO5  CONST_43  H61  C29  C30  C31   180.00   0.0  0
 UO5  CONST_44  H68  C38  C37  C35     0.00   0.0  0
 UO5  CONST_45  H51  C17  C18  C37   180.00   0.0  0
 UO5  CONST_46  H50  C16  C15  C38   180.00   0.0  0
 UO5  CONST_47  H50  C16  C17  C18   180.00   0.0  0
 UO5  CONST_48  H68  C38  C37  C18   180.00   0.0  0
 UO5  CONST_49  H63  C31  C30  C29   180.00   0.0  0
 UO5  CONST_50  H60  C28  C29  C30   180.00   0.0  0
 UO5  CONST_51  H62  C30  C31  C32   180.00   0.0  0
 UO5  CONST_52  O36  C35  N20  C21     0.00   0.0  0
 UO5  CONST_53  H40  N6   C5   N4      0.00   0.0  0
 UO5  CONST_54  H40  N6   C5   N13   180.00   0.0  0
 UO5  Var_01    O10  C11  C12  C7     56.39  30.0  1
 UO5  Var_02    O10  C9   C8   C7    -56.34  30.0  1
 UO5  Var_03    C11  O10  C9   C8     60.12  30.0  1
 UO5  Var_04    C9   O10  C11  C12   -60.05  30.0  1
 UO5  Var_05    H47  C11  C12  C7    -66.13  30.0  1
 UO5  Var_06    H46  C11  C12  C7    175.69  30.0  1
 UO5  Var_07    H44  C9   C8   C7   -175.76  30.0  1
 UO5  Var_08    H45  C9   C8   C7     66.29  30.0  1
 UO5  Var_09    H44  C9   O10  C11  -178.51  30.0  1
 UO5  Var_10    H45  C9   O10  C11   -61.91  30.0  1
 UO5  Var_11    H53  C19  N20  C35  -115.20  30.0  1
 UO5  Var_12    H52  C19  N20  C35   124.98  30.0  1
 UO5  Var_13    H53  C19  C18  C37   116.70  30.0  1
 UO5  Var_14    H52  C19  C18  C37  -122.34  30.0  1
 UO5  Var_15    H47  C11  O10  C9     61.99  30.0  1
 UO5  Var_16    H46  C11  O10  C9    178.58  30.0  1
 UO5  Var_17    H48  C12  C11  O10   178.01  30.0  1
 UO5  Var_18    H49  C12  C11  O10   -64.10  30.0  1
 UO5  Var_19    H42  C8   C9   O10    64.54  30.0  1
 UO5  Var_20    H43  C8   C9   O10  -177.94  30.0  1
 UO5  Var_21    H53  C19  C18  C17   -63.64  30.0  1
 UO5  Var_22    H52  C19  C18  C17    57.32  30.0  1
 UO5  Var_23    C22  C21  N20  C19   -81.89  30.0  3
 UO5  Var_24    C35  N20  C21  C22    85.20  30.0  3
 UO5  Var_25    N24  C22  C21  N20   172.01  30.0  3
 UO5  Var_26    H55  C21  N20  C19    40.56  30.0  3
 UO5  Var_27    H54  C21  N20  C19   156.83  30.0  3
 UO5  Var_28    H53  C19  N20  C21    53.05  30.0  1
 UO5  Var_29    H52  C19  N20  C21   -66.77  30.0  1
 UO5  Var_30    H55  C21  N20  C35  -152.36  30.0  3
 UO5  Var_31    H54  C21  N20  C35   -36.08  30.0  3
 UO5  Var_32    O23  C22  C21  N20    -9.70  30.0  3
 UO5  Var_33    H55  C21  C22  N24    51.26  30.0  1
 UO5  Var_34    H54  C21  C22  N24   -66.72  30.0  1
 UO5  Var_35    H55  C21  C22  O23  -130.45  30.0  1
 UO5  Var_36    H54  C21  C22  O23   111.56  30.0  1

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
 UO5  chir_01  C7  C12  C8  N6  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
 UO5  plan-1  C2   0.020
 UO5  plan-1  C3   0.020
 UO5  plan-1  N4   0.020
 UO5  plan-1  C5   0.020
 UO5  plan-1  C14  0.020
 UO5  plan-1  C15  0.020
 UO5  plan-1  CL1  0.020
 UO5  plan-1  N6   0.020
 UO5  plan-1  N13  0.020
 UO5  plan-1  H39  0.020
 UO5  plan-2  C26  0.020
 UO5  plan-2  C27  0.020
 UO5  plan-2  C28  0.020
 UO5  plan-2  C31  0.020
 UO5  plan-2  C29  0.020
 UO5  plan-2  C30  0.020
 UO5  plan-2  C32  0.020
 UO5  plan-2  C33  0.020
 UO5  plan-2  H60  0.020
 UO5  plan-2  H63  0.020
 UO5  plan-2  H61  0.020
 UO5  plan-2  H62  0.020
 UO5  plan-3  C22  0.020
 UO5  plan-3  C25  0.020
 UO5  plan-3  O23  0.020
 UO5  plan-3  N24  0.020
 UO5  plan-3  C34  0.020
 UO5  plan-3  C21  0.020
 UO5  plan-4  C5   0.020
 UO5  plan-4  C7   0.020
 UO5  plan-4  N6   0.020
 UO5  plan-4  H40  0.020
 UO5  plan-5  C14  0.020
 UO5  plan-5  C15  0.020
 UO5  plan-5  C16  0.020
 UO5  plan-5  C19  0.020
 UO5  plan-5  C35  0.020
 UO5  plan-5  C37  0.020
 UO5  plan-5  C38  0.020
 UO5  plan-5  C17  0.020
 UO5  plan-5  C18  0.020
 UO5  plan-5  N20  0.020
 UO5  plan-5  O36  0.020
 UO5  plan-5  H50  0.020
 UO5  plan-5  H68  0.020
 UO5  plan-5  H51  0.020
 UO5  plan-5  C21  0.020

