# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 11:30:26 2021
#   Inital geometry file: a 155 line input string
#   Ligand name: 7-{(1R)-1-phenyl-3-[(4-phenylbicyclo[2.2.2]octan-1-yl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cc([C@H](CCNC23CCC(CC2)(CC3)c4ccccc4)c5ccccc5)c6nn[nH]c6n1
#
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
 UFD  UFD  7-{(1R)-1-phenyl-3-[(4-phenylbicyclo[2.2.2]octan-1-yl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine  ligand  66  34  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_UFD
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
 UFD  C13  C  CR16  0  -0.241  -25.8582  -51.7538  18.1771
 UFD  C18  C  CH2   0  -0.442  -30.3085  -52.5321  12.8163
 UFD  C17  C  CH2   0  -0.420  -29.1393  -51.6239  13.2411
 UFD  C16  C  CR16  0  -0.310  -24.4163  -53.0989  16.2335
 UFD  C15  C  CR16  0  -0.243  -24.9770  -53.8028  17.2918
 UFD  C19  C  CT    0  -0.181  -30.2414  -52.8299  11.3133
 UFD  C20  C  CH2   0  -0.412  -30.0726  -51.4834  10.5894
 UFD  C21  C  CR6   0   0.207  -31.4567  -53.5816  10.8001
 UFD  C22  C  CH2   0  -0.437  -27.7463  -53.0007  11.7123
 UFD  C23  C  CH2   0  -0.406  -28.9738  -53.6677  11.0618
 UFD  C24  C  CR16  0  -0.347  -32.4592  -54.0581  11.6433
 UFD  C11  C  CH2   0  -0.445  -28.7121  -50.8540  10.9397
 UFD  C12  C  CR16  0  -0.293  -25.2972  -51.0550  17.1179
 UFD  C27  C  CR16  0  -0.241  -32.6673  -54.5596   8.9328
 UFD  C1   C  CR16  0  -0.517  -23.1697  -48.6173  15.5274
 UFD  C2   C  CR6   0   0.498  -22.1736  -47.7382  16.0688
 UFD  N1   N  N     0  -0.490  -21.0044  -48.1515  16.5390
 UFD  C3   C  CR56  0   0.473  -20.8385  -49.4675  16.4651
 UFD  C4   C  CR56  0   0.024  -21.7296  -50.4120  15.9681
 UFD  C5   C  CR6   0   0.270  -22.9731  -49.9705  15.4699
 UFD  N2   N  NR15  0  -0.524  -19.7798  -50.2122  16.8394
 UFD  N3   N  N     0  -0.083  -19.9983  -51.5066  16.5910
 UFD  N4   N  N     0  -0.311  -21.1591  -51.6412  16.0705
 UFD  N5   N  NH2   0  -0.836  -22.4435  -46.4179  16.1368
 UFD  C6   C  CH1   0  -0.409  -23.9823  -50.9639  14.9580
 UFD  C7   C  CR6   0   0.169  -24.5738  -51.7214  16.1316
 UFD  C8   C  CH2   0  -0.435  -25.0625  -50.3494  14.0668
 UFD  C9   C  CH2   0  -0.265  -26.0178  -51.3963  13.5115
 UFD  N6   N  NH1   0  -0.634  -26.9359  -50.7743  12.5760
 UFD  C10  C  CT    0   0.131  -28.0808  -51.5632  12.1391
 UFD  C14  C  CR16  0  -0.271  -25.7012  -53.1318  18.2672
 UFD  C25  C  CR16  0  -0.234  -33.5474  -54.7680  11.1467
 UFD  C26  C  CR16  0  -0.278  -33.6595  -55.0214   9.7889
 UFD  C28  C  CR16  0  -0.324  -31.5851  -53.8526   9.4341
 UFD  H1   H  HCR6  0   0.254  -26.4161  -51.2212  18.9366
 UFD  H2   H  HCH2  0   0.234  -31.2568  -52.0495  13.0645
 UFD  H3   H  HCH2  0   0.231  -30.2847  -53.4700  13.3789
 UFD  H4   H  HCH2  0   0.230  -28.7051  -51.9920  14.1733
 UFD  H5   H  HCH2  0   0.225  -29.4897  -50.6088  13.4457
 UFD  H6   H  HCR6  0   0.248  -23.8482  -53.6276  15.4776
 UFD  H7   H  HCR6  0   0.254  -24.8440  -54.8753  17.3546
 UFD  H8   H  HCH2  0   0.231  -30.8938  -50.8203  10.8752
 UFD  H9   H  HCH2  0   0.236  -30.1515  -51.6150   9.5095
 UFD  H10  H  HCH2  0   0.229  -27.4189  -53.5778  12.5815
 UFD  H11  H  HCH2  0   0.227  -26.9031  -52.9870  11.0156
 UFD  H12  H  HCH2  0   0.232  -29.1193  -54.6760  11.4569
 UFD  H13  H  HCH2  0   0.230  -28.8223  -53.7801   9.9853
 UFD  H14  H  HCR6  0   0.248  -32.4062  -53.8846  12.7094
 UFD  H15  H  HCH2  0   0.227  -28.0283  -50.9182  10.0868
 UFD  H16  H  HCH2  0   0.233  -28.8263  -49.7918  11.1696
 UFD  H17  H  HCR6  0   0.250  -25.4230  -49.9795  17.0661
 UFD  H18  H  HCR6  0   0.251  -32.7357  -54.7501   7.8691
 UFD  H19  H  HCR6  0   0.272  -24.0886  -48.1757  15.1652
 UFD  H20  H  HNR5  0   0.426  -18.9092  -49.9183  17.2562
 UFD  H21  H  HNH2  0   0.394  -21.6937  -45.7828  16.3509
 UFD  H22  H  HNH2  0   0.404  -23.2168  -46.0379  15.6201
 UFD  H23  H  HCH1  0   0.268  -23.4285  -51.6894  14.3520
 UFD  H24  H  HCH2  0   0.240  -24.5750  -49.8274  13.2371
 UFD  H25  H  HCH2  0   0.228  -25.6438  -49.5992  14.6099
 UFD  H26  H  HCH2  0   0.226  -26.5851  -51.8335  14.3361
 UFD  H27  H  HCH2  0   0.198  -25.4368  -52.2209  13.0707
 UFD  H28  H  HNH1  0   0.335  -26.4102  -50.4815  11.7595
 UFD  H30  H  HCR6  0   0.254  -26.1383  -53.6767  19.0938
 UFD  H31  H  HCR6  0   0.250  -34.3088  -55.1223  11.8301
 UFD  H32  H  HCR6  0   0.251  -34.5072  -55.5708   9.4004
 UFD  H33  H  HCR6  0   0.244  -30.8278  -53.5096   8.7397

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
 UFD  C27  C28  aromatic  1.386  0.020  1.386
 UFD  C27  C26  aromatic  1.389  0.020  1.389
 UFD  C28  C21  aromatic  1.399  0.020  1.399
 UFD  C26  C25  aromatic  1.386  0.020  1.386
 UFD  C20  C11  single    1.539  0.020  1.539
 UFD  C20  C19  single    1.538  0.020  1.538
 UFD  C21  C19  single    1.518  0.020  1.518
 UFD  C21  C24  aromatic  1.394  0.020  1.394
 UFD  C11  C10  single    1.530  0.020  1.530
 UFD  C23  C19  single    1.540  0.020  1.540
 UFD  C23  C22  single    1.541  0.020  1.541
 UFD  C19  C18  single    1.534  0.020  1.534
 UFD  C25  C24  aromatic  1.391  0.020  1.391
 UFD  C22  C10  single    1.536  0.020  1.536
 UFD  C10  N6   single    1.457  0.020  1.457
 UFD  C10  C17  single    1.529  0.020  1.529
 UFD  N6   C9   single    1.451  0.020  1.451
 UFD  C18  C17  single    1.540  0.020  1.540
 UFD  C9   C8   single    1.522  0.020  1.522
 UFD  C8   C6   single    1.529  0.020  1.529
 UFD  C6   C5   single    1.506  0.020  1.506
 UFD  C6   C7   single    1.517  0.020  1.517
 UFD  C5   C4   aromatic  1.410  0.020  1.410
 UFD  C5   C1   aromatic  1.369  0.020  1.369
 UFD  N4   C4   aromatic  1.359  0.020  1.359
 UFD  N4   N3   aromatic  1.279  0.020  1.279
 UFD  C4   C3   aromatic  1.390  0.020  1.390
 UFD  C1   C2   aromatic  1.435  0.020  1.435
 UFD  C7   C16  aromatic  1.390  0.020  1.390
 UFD  C7   C12  aromatic  1.393  0.020  1.393
 UFD  C16  C15  aromatic  1.389  0.020  1.389
 UFD  N3   N2   aromatic  1.336  0.020  1.336
 UFD  C3   N2   aromatic  1.347  0.020  1.347
 UFD  C3   N1   aromatic  1.328  0.020  1.328
 UFD  C2   N1   aromatic  1.326  0.020  1.326
 UFD  C2   N5   single    1.349  0.020  1.349
 UFD  C12  C13  aromatic  1.387  0.020  1.387
 UFD  C15  C14  aromatic  1.388  0.020  1.388
 UFD  C13  C14  aromatic  1.390  0.020  1.390
 UFD  C13  H1   single    0.930  0.020  1.080
 UFD  C18  H2   single    0.970  0.020  1.090
 UFD  C18  H3   single    0.970  0.020  1.090
 UFD  C17  H4   single    0.970  0.020  1.090
 UFD  C17  H5   single    0.970  0.020  1.090
 UFD  C16  H6   single    0.930  0.020  1.080
 UFD  C15  H7   single    0.930  0.020  1.080
 UFD  C20  H8   single    0.970  0.020  1.090
 UFD  C20  H9   single    0.970  0.020  1.090
 UFD  C22  H10  single    0.970  0.020  1.090
 UFD  C22  H11  single    0.970  0.020  1.090
 UFD  C23  H12  single    0.970  0.020  1.090
 UFD  C23  H13  single    0.970  0.020  1.090
 UFD  C24  H14  single    0.930  0.020  1.080
 UFD  C11  H15  single    0.970  0.020  1.090
 UFD  C11  H16  single    0.970  0.020  1.090
 UFD  C12  H17  single    0.930  0.020  1.080
 UFD  C27  H18  single    0.930  0.020  1.080
 UFD  C1   H19  single    0.930  0.020  1.080
 UFD  N2   H20  single    0.860  0.020  1.020
 UFD  N5   H21  single    0.890  0.020  1.040
 UFD  N5   H22  single    0.890  0.020  1.040
 UFD  C6   H23  single    0.970  0.020  1.090
 UFD  C8   H24  single    0.970  0.020  1.090
 UFD  C8   H25  single    0.970  0.020  1.090
 UFD  C9   H26  single    0.970  0.020  1.090
 UFD  C9   H27  single    0.970  0.020  1.090
 UFD  N6   H28  single    0.890  0.020  1.040
 UFD  C14  H30  single    0.930  0.020  1.080
 UFD  C25  H31  single    0.930  0.020  1.080
 UFD  C26  H32  single    0.930  0.020  1.080
 UFD  C28  H33  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
 UFD  H1   C13  C14  120.04  3.000
 UFD  H1   C13  C12  119.75  3.000
 UFD  C14  C13  C12  120.21  3.000
 UFD  H3   C18  H2   106.30  3.000
 UFD  H3   C18  C19  109.67  3.000
 UFD  H2   C18  C19  110.27  3.000
 UFD  H3   C18  C17  110.31  3.000
 UFD  H2   C18  C17  109.62  3.000
 UFD  C19  C18  C17  110.58  3.000
 UFD  H5   C17  H4   106.30  3.000
 UFD  H5   C17  C10  108.65  3.000
 UFD  H4   C17  C10  110.68  3.000
 UFD  H5   C17  C18  110.84  3.000
 UFD  H4   C17  C18  109.78  3.000
 UFD  C10  C17  C18  110.49  3.000
 UFD  H6   C16  C7   119.46  3.000
 UFD  H6   C16  C15  119.73  3.000
 UFD  C7   C16  C15  120.81  3.000
 UFD  H7   C15  C14  120.15  3.000
 UFD  H7   C15  C16  119.78  3.000
 UFD  C14  C15  C16  120.07  3.000
 UFD  C23  C19  C21  109.52  3.000
 UFD  C23  C19  C20  108.00  3.000
 UFD  C21  C19  C20  111.24  3.000
 UFD  C23  C19  C18  107.56  3.000
 UFD  C21  C19  C18  113.10  3.000
 UFD  C20  C19  C18  107.22  3.000
 UFD  H9   C20  H8   106.12  3.000
 UFD  H9   C20  C11  109.80  3.000
 UFD  H8   C20  C11  110.87  3.000
 UFD  H9   C20  C19  110.64  3.000
 UFD  H8   C20  C19  108.99  3.000
 UFD  C11  C20  C19  110.35  3.000
 UFD  C28  C21  C24  117.30  3.000
 UFD  C24  C21  C19  122.71  3.000
 UFD  C28  C21  C19  119.97  3.000
 UFD  H11  C22  H10  106.39  3.000
 UFD  H11  C22  C10  109.46  3.000
 UFD  H10  C22  C10  109.77  3.000
 UFD  H11  C22  C23  110.52  3.000
 UFD  H10  C22  C23  110.21  3.000
 UFD  C10  C22  C23  110.41  3.000
 UFD  H13  C23  H12  106.24  3.000
 UFD  H13  C23  C22  110.48  3.000
 UFD  H12  C23  C22  110.66  3.000
 UFD  H13  C23  C19  109.32  3.000
 UFD  H12  C23  C19  109.47  3.000
 UFD  C22  C23  C19  110.56  3.000
 UFD  H14  C24  C25  118.19  3.000
 UFD  H14  C24  C21  120.41  3.000
 UFD  C25  C24  C21  121.41  3.000
 UFD  H16  C11  H15  106.62  3.000
 UFD  H16  C11  C10  109.20  3.000
 UFD  H15  C11  C10  109.01  3.000
 UFD  H16  C11  C20  110.67  3.000
 UFD  H15  C11  C20  110.52  3.000
 UFD  C10  C11  C20  110.71  3.000
 UFD  H17  C12  C7   120.07  3.000
 UFD  H17  C12  C13  119.29  3.000
 UFD  C7   C12  C13  120.64  3.000
 UFD  H18  C27  C28  119.62  3.000
 UFD  H18  C27  C26  120.11  3.000
 UFD  C28  C27  C26  120.27  3.000
 UFD  H19  C1   C5   120.76  3.000
 UFD  H19  C1   C2   117.77  3.000
 UFD  C5   C1   C2   121.47  3.000
 UFD  N5   C2   N1   117.61  3.000
 UFD  N5   C2   C1   118.67  3.000
 UFD  N1   C2   C1   123.71  3.000
 UFD  C3   N1   C2   113.52  3.000
 UFD  N2   C3   C4   103.15  3.000
 UFD  N2   C3   N1   129.06  3.000
 UFD  C4   C3   N1   127.79  3.000
 UFD  N4   C4   C5   132.83  3.000
 UFD  N4   C4   C3   108.57  3.000
 UFD  C5   C4   C3   118.60  3.000
 UFD  C6   C5   C4   120.30  3.000
 UFD  C4   C5   C1   114.91  3.000
 UFD  C6   C5   C1   124.77  3.000
 UFD  H20  N2   N3   120.01  3.000
 UFD  H20  N2   C3   129.18  3.000
 UFD  N3   N2   C3   110.81  3.000
 UFD  N4   N3   N2   109.03  3.000
 UFD  N3   N4   C4   108.44  3.000
 UFD  H22  N5   H21  116.39  3.000
 UFD  H22  N5   C2   119.88  3.000
 UFD  H21  N5   C2   118.65  3.000
 UFD  H23  C6   C8   107.51  3.000
 UFD  H23  C6   C7   107.12  3.000
 UFD  C8   C6   C7   112.09  3.000
 UFD  H23  C6   C5   106.63  3.000
 UFD  C7   C6   C5   109.13  3.000
 UFD  C8   C6   C5   113.98  3.000
 UFD  C6   C7   C12  120.77  3.000
 UFD  C12  C7   C16  118.75  3.000
 UFD  C6   C7   C16  120.48  3.000
 UFD  H25  C8   H24  106.62  3.000
 UFD  H25  C8   C9   108.63  3.000
 UFD  H24  C8   C9   109.32  3.000
 UFD  H25  C8   C6   111.21  3.000
 UFD  H24  C8   C6   108.59  3.000
 UFD  C9   C8   C6   112.30  3.000
 UFD  H27  C9   H26  106.05  3.000
 UFD  H27  C9   N6   113.39  3.000
 UFD  H26  C9   N6   109.25  3.000
 UFD  H27  C9   C8   109.27  3.000
 UFD  H26  C9   C8   109.02  3.000
 UFD  N6   C9   C8   109.73  3.000
 UFD  H28  N6   C10  108.79  3.000
 UFD  H28  N6   C9   108.35  3.000
 UFD  C10  N6   C9   117.28  3.000
 UFD  N6   C10  C11  107.96  3.000
 UFD  N6   C10  C22  114.75  3.000
 UFD  C11  C10  C22  107.81  3.000
 UFD  N6   C10  C17  110.44  3.000
 UFD  C22  C10  C17  108.28  3.000
 UFD  C11  C10  C17  107.32  3.000
 UFD  H30  C14  C15  120.28  3.000
 UFD  H30  C14  C13  120.20  3.000
 UFD  C15  C14  C13  119.52  3.000
 UFD  H31  C25  C26  120.11  3.000
 UFD  H31  C25  C24  119.46  3.000
 UFD  C26  C25  C24  120.43  3.000
 UFD  H32  C26  C25  120.52  3.000
 UFD  H32  C26  C27  120.45  3.000
 UFD  C25  C26  C27  119.02  3.000
 UFD  H33  C28  C27  118.38  3.000
 UFD  H33  C28  C21  120.04  3.000
 UFD  C27  C28  C21  121.58  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
 UFD  CONST_01  C16  C7   C12  C13     0.00   0.0  0
 UFD  CONST_02  C16  C15  C14  C13     0.00   0.0  0
 UFD  CONST_03  C12  C7   C16  C15     0.00   0.0  0
 UFD  CONST_04  C12  C13  C14  C15     0.00   0.0  0
 UFD  CONST_05  C26  C27  C28  C21     0.00   0.0  0
 UFD  CONST_06  C26  C25  C24  C21     0.00   0.0  0
 UFD  CONST_07  C27  C28  C21  C24     0.00   0.0  0
 UFD  CONST_08  C27  C26  C25  C24     0.00   0.0  0
 UFD  CONST_09  N4   C4   C5   C1    180.00   0.0  0
 UFD  CONST_10  C3   C4   C5   C1      0.00   0.0  0
 UFD  CONST_11  C3   N1   C2   C1      0.00   0.0  0
 UFD  CONST_12  C4   C5   C1   C2      0.00   0.0  0
 UFD  CONST_13  C4   C3   N1   C2      0.00   0.0  0
 UFD  CONST_14  N2   C3   N1   C2    180.00   0.0  0
 UFD  CONST_15  C5   C4   C3   N1      0.00   0.0  0
 UFD  CONST_16  N4   C4   C3   N1    180.00   0.0  0
 UFD  CONST_17  N3   N2   C3   N1    180.00   0.0  0
 UFD  CONST_18  C5   C1   C2   N1      0.00   0.0  0
 UFD  CONST_19  N3   N4   C4   C3      0.00   0.0  0
 UFD  CONST_20  N4   N3   N2   C3      0.00   0.0  0
 UFD  CONST_21  N2   N3   N4   C4      0.00   0.0  0
 UFD  CONST_22  N3   N2   C3   C4      0.00   0.0  0
 UFD  CONST_23  N3   N4   C4   C5    180.00   0.0  0
 UFD  CONST_24  N2   C3   C4   C5    180.00   0.0  0
 UFD  CONST_25  N4   C4   C3   N2      0.00   0.0  0
 UFD  CONST_26  C14  C15  C16  C7      0.00   0.0  0
 UFD  CONST_27  C14  C13  C12  C7      0.00   0.0  0
 UFD  CONST_28  C28  C27  C26  C25     0.00   0.0  0
 UFD  CONST_29  C28  C21  C24  C25     0.00   0.0  0
 UFD  CONST_30  C27  C28  C21  C19   180.00   0.0  0
 UFD  CONST_31  C25  C24  C21  C19   180.00   0.0  0
 UFD  CONST_32  C6   C7   C12  C13   180.00   0.0  0
 UFD  CONST_33  C6   C7   C16  C15   180.00   0.0  0
 UFD  CONST_34  C6   C5   C1   C2    180.00   0.0  0
 UFD  CONST_35  C6   C5   C4   C3    180.00   0.0  0
 UFD  CONST_36  N5   C2   N1   C3    180.00   0.0  0
 UFD  CONST_37  N5   C2   C1   C5    180.00   0.0  0
 UFD  CONST_38  C6   C5   C4   N4      0.00   0.0  0
 UFD  CONST_39  H7   C15  C14  C13   180.00   0.0  0
 UFD  CONST_40  H17  C12  C7   C16   180.00   0.0  0
 UFD  CONST_41  H30  C14  C15  C16   180.00   0.0  0
 UFD  CONST_42  H1   C13  C14  C15   180.00   0.0  0
 UFD  CONST_43  H33  C28  C21  C19     0.00   0.0  0
 UFD  CONST_44  H14  C24  C21  C19     0.00   0.0  0
 UFD  CONST_45  H18  C27  C28  C21   180.00   0.0  0
 UFD  CONST_46  H31  C25  C24  C21   180.00   0.0  0
 UFD  CONST_47  H32  C26  C25  C24   180.00   0.0  0
 UFD  CONST_48  H6   C16  C7   C12   180.00   0.0  0
 UFD  CONST_49  H20  N2   C3   N1      0.00   0.0  0
 UFD  CONST_50  H19  C1   C2   N1    180.00   0.0  0
 UFD  CONST_51  H21  N5   C2   C1    180.00   0.0  0
 UFD  CONST_52  H22  N5   C2   C1      0.00   0.0  0
 UFD  Var_01    C11  C20  C19  C18    65.82  30.0  1
 UFD  Var_02    C28  C21  C19  C18   175.93  30.0  3
 UFD  Var_03    C22  C23  C19  C18   -50.42  30.0  3
 UFD  Var_04    C20  C19  C18  C17   -50.08  30.0  1
 UFD  Var_05    C10  C11  C20  C19   -13.54  30.0  1
 UFD  Var_06    C10  C22  C23  C19   -12.70  30.0  3
 UFD  Var_07    C10  C17  C18  C19   -13.73  30.0  1
 UFD  Var_08    C10  N6   C9   C8   -168.55  30.0  2
 UFD  Var_09    N6   C9   C8   C6   -174.52  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
 UFD  chir_01  C6   C8   C5   C7   negativ
 UFD  chir_02  C10  C11  C22  C17  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
 UFD  plan-1  C19  0.020
 UFD  plan-1  C21  0.020
 UFD  plan-1  C24  0.020
 UFD  plan-1  C27  0.020
 UFD  plan-1  C25  0.020
 UFD  plan-1  C26  0.020
 UFD  plan-1  C28  0.020
 UFD  plan-1  H14  0.020
 UFD  plan-1  H18  0.020
 UFD  plan-1  H31  0.020
 UFD  plan-1  H32  0.020
 UFD  plan-1  H33  0.020
 UFD  plan-2  C13  0.020
 UFD  plan-2  C16  0.020
 UFD  plan-2  C15  0.020
 UFD  plan-2  C12  0.020
 UFD  plan-2  C6   0.020
 UFD  plan-2  C7   0.020
 UFD  plan-2  C14  0.020
 UFD  plan-2  H1   0.020
 UFD  plan-2  H6   0.020
 UFD  plan-2  H7   0.020
 UFD  plan-2  H17  0.020
 UFD  plan-2  H30  0.020
 UFD  plan-3  C1   0.020
 UFD  plan-3  C2   0.020
 UFD  plan-3  N1   0.020
 UFD  plan-3  C3   0.020
 UFD  plan-3  C4   0.020
 UFD  plan-3  C5   0.020
 UFD  plan-3  N2   0.020
 UFD  plan-3  N3   0.020
 UFD  plan-3  N4   0.020
 UFD  plan-3  N5   0.020
 UFD  plan-3  C6   0.020
 UFD  plan-3  H19  0.020
 UFD  plan-3  H20  0.020
 UFD  plan-4  C2   0.020
 UFD  plan-4  N5   0.020
 UFD  plan-4  H21  0.020
 UFD  plan-4  H22  0.020

