# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 06:06:21 2022
#   Inital geometry file: a 164 line input string
#   Ligand name: N-{[3-(3-carbamothioylphenyl)-1-{1-[(trifluoromethyl)sulfonyl]piperidin-4-yl}-1H-indol-6-yl]methyl}azetidine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=S)c1cccc(c1)c2cn(C3CCN(CC3)[S](=O)(=O)C(F)(F)F)c4cc(CNC(=O)C5CNC5)ccc24
#
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
 UG7  UG7  N-{[3-(3-carbamothioylphenyl)-1-{1-[(trifluoromethyl)sulfonyl]piperidin-4-yl}-1H-indol-6-yl]methyl}azetidine-3-carboxamide  ligand  67  39  .  2022-08-11  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_UG7
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
 UG7  CAA  C  CR16  0  -0.224   5.9795  -3.5172   9.4574
 UG7  CAB  C  CR16  0  -0.326   6.1035  -2.3791   8.6762
 UG7  CAC  C  CR6   0   0.091   6.6503  -1.2051   9.2008
 UG7  CAD  C  CR16  0  -0.385   7.0732  -1.2150  10.5307
 UG7  CAE  C  CR6   0   0.095   6.9300  -2.3495  11.3274
 UG7  CAF  C  CR16  0  -0.292   6.3723  -3.5050  10.7858
 UG7  CAG  C  CR6   0   0.090   6.5712   4.1737   8.7966
 UG7  CAH  C  CR16  0  -0.296   6.3451   3.4211   9.9630
 UG7  CAI  C  CH2   0  -0.354   6.4524   5.6796   8.8232
 UG7  CAJ  C  CR56  0   0.391   6.8918   2.1373   7.5975
 UG7  CAK  C  CR56  0   0.028   6.6855   1.3714   8.7628
 UG7  CAL  C  CR16  0  -0.370   6.8455   3.5311   7.6045
 UG7  CAM  C  CR16  0  -0.376   6.4013   2.0430   9.9579
 UG7  CAN  C  CH1   0  -0.103   7.2283   1.6792   5.1651
 UG7  CAO  C  CH2   0  -0.447   8.0440   0.6947   4.3351
 UG7  CAP  C  CH2   0  -0.308   8.1438   1.1873   2.8999
 UG7  CAQ  C  CH2   0  -0.307   5.9740   2.3456   3.0988
 UG7  CAR  C  CH2   0  -0.430   5.8485   1.8911   4.5431
 UG7  CAS  C  C     0  -0.449   8.7613   6.9335  11.5398
 UG7  CAT  C  C     0  -0.271   8.2582   8.3656  11.8270
 UG7  CAU  C  C     0  -0.263  10.1645   7.5505  11.5780
 UG7  CAV  C  CT    0   0.846   6.8402   1.9490  -0.3070
 UG7  CBE  C  C     0   0.131   7.3622  -2.3276  12.7457
 UG7  CBH  C  CR5   0  -0.008   6.7830  -0.0081   8.3734
 UG7  CBI  C  CR15  0  -0.065   7.0313  -0.0029   7.0257
 UG7  CBK  C  C     0   0.559   8.3590   6.3531  10.2009
 UG7  FBB  F  F     0  -0.280   6.2921   3.1278  -0.0486
 UG7  FBC  F  F     0  -0.280   8.1592   2.0765  -0.2944
 UG7  FBD  F  F     0  -0.278   6.4499   1.5392  -1.5032
 UG7  NAW  N  NR5   0  -0.551   7.1177   1.2749   6.5549
 UG7  NAX  N  N     0  -0.592   6.7985   1.3873   2.3613
 UG7  NBF  N  NH2   0  -0.722   8.4687  -1.6526  13.0052
 UG7  NBJ  N  NH1   0  -0.630   7.0309   6.2966   9.9926
 UG7  NBM  N  N     0  -0.595   9.5621   8.8783  11.3900
 UG7  OAZ  O  OS    0  -0.623   7.0976  -0.4569   0.6923
 UG7  OBA  O  OS    0  -0.623   4.8755   0.7207   0.9041
 UG7  OBL  O  O     0  -0.477   9.1670   5.9399   9.3837
 UG7  SAY  S  S     0   1.270   6.3200   0.7293   0.9746
 UG7  SBG  S  S1    0  -0.359   6.4778  -3.0858  13.9362
 UG7  H1   H  HCR6  0   0.261   5.5569  -4.4173   9.0305
 UG7  H2   H  HCR6  0   0.254   5.7536  -2.3972   7.6515
 UG7  H3   H  HCR6  0   0.262   7.5106  -0.3170  10.9481
 UG7  H4   H  HCR6  0   0.258   6.2568  -4.3863  11.4021
 UG7  H5   H  HCR6  0   0.240   6.1207   3.9350  10.8897
 UG7  H6   H  HCH2  0   0.256   6.8997   6.0997   7.9202
 UG7  H7   H  HCH2  0   0.270   5.3991   5.9648   8.8073
 UG7  H8   H  HCR6  0   0.262   7.0126   4.1080   6.7022
 UG7  H9   H  HCR6  0   0.243   6.2082   1.4977  10.8727
 UG7  H10  H  HCH1  0   0.268   7.7650   2.6334   5.1571
 UG7  H11  H  HCH2  0   0.252   7.5779  -0.2929   4.3293
 UG7  H12  H  HCH2  0   0.272   9.0496   0.5905   4.7468
 UG7  H13  H  HCH2  0   0.290   8.6910   0.4686   2.2960
 UG7  H14  H  HCH2  0   0.263   8.6855   2.1365   2.8563
 UG7  H15  H  HCH2  0   0.262   6.4506   3.3286   3.0478
 UG7  H16  H  HCH2  0   0.288   4.9910   2.4316   2.6435
 UG7  H17  H  HCH2  0   0.265   5.2921   2.6479   5.0998
 UG7  H18  H  HCH2  0   0.250   5.2779   0.9597   4.5876
 UG7  H19  H  H     0   0.292   8.5417   6.1964  12.3154
 UG7  H21  H  H     0   0.226   8.0480   8.5095  12.8913
 UG7  H22  H  H     0   0.221  10.6373   7.4062  12.5544
 UG7  H23  H  H     0   0.222  10.8671   7.2435  10.8018
 UG7  H24  H  HCR5  0   0.293   7.1791  -0.8480   6.3723
 UG7  H25  H  HNH2  0   0.416   8.8014  -1.5686  13.9530
 UG7  H26  H  HNH2  0   0.424   9.0572  -1.2790  12.2763
 UG7  H27  H  HNH1  0   0.405   6.4069   6.6225  10.7120
 UG7  H28  H  H     0   0.344   9.9483   9.6080  11.9751
 UG7  H20  H  H     0   0.223   7.4014   8.7297  11.2544

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
 UG7  FBD  CAV  single    1.323  0.020  1.323
 UG7  CAV  FBC  single    1.325  0.020  1.325
 UG7  CAV  FBB  single    1.325  0.020  1.325
 UG7  CAV  SAY  single    1.844  0.020  1.844
 UG7  OAZ  SAY  double    1.446  0.020  1.446
 UG7  OBA  SAY  double    1.446  0.020  1.446
 UG7  SAY  NAX  single    1.608  0.020  1.608
 UG7  NAX  CAP  single    1.463  0.020  1.463
 UG7  NAX  CAQ  single    1.464  0.020  1.464
 UG7  CAP  CAO  single    1.521  0.020  1.521
 UG7  CAQ  CAR  single    1.519  0.020  1.519
 UG7  CAO  CAN  single    1.524  0.020  1.524
 UG7  CAR  CAN  single    1.528  0.020  1.528
 UG7  CAN  NAW  single    1.452  0.020  1.452
 UG7  NAW  CBI  aromatic  1.364  0.020  1.364
 UG7  NAW  CAJ  aromatic  1.372  0.020  1.372
 UG7  CBI  CBH  aromatic  1.370  0.020  1.370
 UG7  CAJ  CAL  aromatic  1.395  0.020  1.395
 UG7  CAJ  CAK  aromatic  1.410  0.020  1.410
 UG7  CAL  CAG  aromatic  1.382  0.020  1.382
 UG7  CBH  CAK  aromatic  1.437  0.020  1.437
 UG7  CBH  CAC  single    1.461  0.020  1.461
 UG7  CAB  CAC  aromatic  1.397  0.020  1.397
 UG7  CAB  CAA  aromatic  1.386  0.020  1.386
 UG7  CAK  CAM  aromatic  1.400  0.020  1.400
 UG7  CAI  CAG  single    1.511  0.020  1.511
 UG7  CAI  NBJ  single    1.443  0.020  1.443
 UG7  CAG  CAH  aromatic  1.406  0.020  1.406
 UG7  CAC  CAD  aromatic  1.396  0.020  1.396
 UG7  CAA  CAF  aromatic  1.385  0.020  1.385
 UG7  OBL  CBK  double    1.221  0.020  1.221
 UG7  CAM  CAH  aromatic  1.379  0.020  1.379
 UG7  NBJ  CBK  single    1.346  0.020  1.346
 UG7  CBK  CAS  single    1.514  0.020  1.514
 UG7  CAD  CAE  aromatic  1.394  0.020  1.394
 UG7  CAF  CAE  aromatic  1.393  0.020  1.393
 UG7  CAE  CBE  single    1.483  0.020  1.483
 UG7  CAU  CAS  single    1.533  0.020  1.533
 UG7  CAU  NBM  single    1.470  0.020  1.470
 UG7  CAS  CAT  single    1.545  0.020  1.545
 UG7  CAT  NBM  single    1.468  0.020  1.468
 UG7  CBE  NBF  single    1.322  0.020  1.322
 UG7  CBE  SBG  double    1.666  0.020  1.666
 UG7  CAA  H1   single    0.930  0.020  1.080
 UG7  CAB  H2   single    0.930  0.020  1.080
 UG7  CAD  H3   single    0.930  0.020  1.080
 UG7  CAF  H4   single    0.930  0.020  1.080
 UG7  CAH  H5   single    0.930  0.020  1.080
 UG7  CAI  H6   single    0.970  0.020  1.090
 UG7  CAI  H7   single    0.970  0.020  1.090
 UG7  CAL  H8   single    0.930  0.020  1.080
 UG7  CAM  H9   single    0.930  0.020  1.080
 UG7  CAN  H10  single    0.970  0.020  1.090
 UG7  CAO  H11  single    0.970  0.020  1.090
 UG7  CAO  H12  single    0.970  0.020  1.090
 UG7  CAP  H13  single    0.970  0.020  1.090
 UG7  CAP  H14  single    0.970  0.020  1.090
 UG7  CAQ  H15  single    0.970  0.020  1.090
 UG7  CAQ  H16  single    0.970  0.020  1.090
 UG7  CAR  H17  single    0.970  0.020  1.090
 UG7  CAR  H18  single    0.970  0.020  1.090
 UG7  CAS  H19  single    0.970  0.020  1.090
 UG7  CAT  H20  single    0.970  0.020  1.090
 UG7  CAT  H21  single    0.970  0.020  1.090
 UG7  CAU  H22  single    0.970  0.020  1.090
 UG7  CAU  H23  single    0.970  0.020  1.090
 UG7  CBI  H24  single    0.930  0.020  1.080
 UG7  NBF  H25  single    0.860  0.020  1.020
 UG7  NBF  H26  single    0.860  0.020  1.020
 UG7  NBJ  H27  single    0.860  0.020  1.020
 UG7  NBM  H28  single    0.890  0.020  1.040

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
 UG7  H1   CAA  CAF  119.76  3.000
 UG7  H1   CAA  CAB  119.71  3.000
 UG7  CAF  CAA  CAB  120.52  3.000
 UG7  H2   CAB  CAC  119.72  3.000
 UG7  H2   CAB  CAA  119.39  3.000
 UG7  CAC  CAB  CAA  120.88  3.000
 UG7  CBH  CAC  CAD  121.19  3.000
 UG7  CAD  CAC  CAB  118.06  3.000
 UG7  CBH  CAC  CAB  120.75  3.000
 UG7  H3   CAD  CAE  119.76  3.000
 UG7  H3   CAD  CAC  118.94  3.000
 UG7  CAE  CAD  CAC  121.29  3.000
 UG7  CBE  CAE  CAF  120.06  3.000
 UG7  CBE  CAE  CAD  120.31  3.000
 UG7  CAF  CAE  CAD  119.63  3.000
 UG7  H4   CAF  CAE  119.82  3.000
 UG7  H4   CAF  CAA  120.59  3.000
 UG7  CAE  CAF  CAA  119.59  3.000
 UG7  CAL  CAG  CAI  119.63  3.000
 UG7  CAI  CAG  CAH  120.41  3.000
 UG7  CAL  CAG  CAH  119.90  3.000
 UG7  H5   CAH  CAM  119.05  3.000
 UG7  H5   CAH  CAG  119.27  3.000
 UG7  CAM  CAH  CAG  121.67  3.000
 UG7  H7   CAI  H6   106.43  3.000
 UG7  H7   CAI  NBJ  106.68  3.000
 UG7  H6   CAI  NBJ  109.97  3.000
 UG7  H7   CAI  CAG  109.64  3.000
 UG7  H6   CAI  CAG  109.68  3.000
 UG7  NBJ  CAI  CAG  114.13  3.000
 UG7  NAW  CAJ  CAL  129.62  3.000
 UG7  CAL  CAJ  CAK  122.27  3.000
 UG7  NAW  CAJ  CAK  108.11  3.000
 UG7  CBH  CAK  CAM  134.89  3.000
 UG7  CAM  CAK  CAJ  118.35  3.000
 UG7  CBH  CAK  CAJ  106.72  3.000
 UG7  H8   CAL  CAJ  121.51  3.000
 UG7  H8   CAL  CAG  120.08  3.000
 UG7  CAJ  CAL  CAG  118.41  3.000
 UG7  H9   CAM  CAK  121.07  3.000
 UG7  H9   CAM  CAH  119.54  3.000
 UG7  CAK  CAM  CAH  119.39  3.000
 UG7  H10  CAN  NAW  106.69  3.000
 UG7  H10  CAN  CAR  108.59  3.000
 UG7  NAW  CAN  CAR  111.07  3.000
 UG7  H10  CAN  CAO  107.25  3.000
 UG7  NAW  CAN  CAO  112.47  3.000
 UG7  CAR  CAN  CAO  110.55  3.000
 UG7  H12  CAO  H11  107.99  3.000
 UG7  H12  CAO  CAP  109.05  3.000
 UG7  H11  CAO  CAP  108.42  3.000
 UG7  H12  CAO  CAN  110.45  3.000
 UG7  H11  CAO  CAN  111.01  3.000
 UG7  CAP  CAO  CAN  109.87  3.000
 UG7  H14  CAP  H13  107.60  3.000
 UG7  H14  CAP  NAX  108.79  3.000
 UG7  H13  CAP  NAX  110.42  3.000
 UG7  H14  CAP  CAO  110.56  3.000
 UG7  H13  CAP  CAO  110.08  3.000
 UG7  NAX  CAP  CAO  109.36  3.000
 UG7  H16  CAQ  H15  107.67  3.000
 UG7  H16  CAQ  NAX  110.50  3.000
 UG7  H15  CAQ  NAX  108.63  3.000
 UG7  H16  CAQ  CAR  110.32  3.000
 UG7  H15  CAQ  CAR  110.43  3.000
 UG7  NAX  CAQ  CAR  109.25  3.000
 UG7  H18  CAR  H17  107.69  3.000
 UG7  H18  CAR  CAQ  109.67  3.000
 UG7  H17  CAR  CAQ  108.63  3.000
 UG7  H18  CAR  CAN  109.67  3.000
 UG7  H17  CAR  CAN  110.40  3.000
 UG7  CAQ  CAR  CAN  110.72  3.000
 UG7  H19  CAS  CBK  108.41  3.000
 UG7  H19  CAS  CAU  115.97  3.000
 UG7  CBK  CAS  CAU  114.81  3.000
 UG7  H19  CAS  CAT  115.35  3.000
 UG7  CAU  CAS  CAT   85.43  3.000
 UG7  CBK  CAS  CAT  115.68  3.000
 UG7  H21  CAT  H20  108.36  3.000
 UG7  H21  CAT  NBM  114.47  3.000
 UG7  H20  CAT  NBM  115.09  3.000
 UG7  H21  CAT  CAS  111.43  3.000
 UG7  H20  CAT  CAS  117.83  3.000
 UG7  NBM  CAT  CAS   88.81  3.000
 UG7  H23  CAU  H22  108.62  3.000
 UG7  H23  CAU  NBM  115.28  3.000
 UG7  H22  CAU  NBM  114.22  3.000
 UG7  H23  CAU  CAS  117.28  3.000
 UG7  H22  CAU  CAS  111.38  3.000
 UG7  NBM  CAU  CAS   89.16  3.000
 UG7  SAY  CAV  FBD  109.89  3.000
 UG7  SAY  CAV  FBC  109.75  3.000
 UG7  FBD  CAV  FBC  109.39  3.000
 UG7  SAY  CAV  FBB  109.64  3.000
 UG7  FBC  CAV  FBB  108.92  3.000
 UG7  FBD  CAV  FBB  109.25  3.000
 UG7  SBG  CBE  NBF  122.45  3.000
 UG7  SBG  CBE  CAE  121.47  3.000
 UG7  NBF  CBE  CAE  116.06  3.000
 UG7  CBI  CBH  CAK  105.97  3.000
 UG7  CAK  CBH  CAC  128.82  3.000
 UG7  CBI  CBH  CAC  125.20  3.000
 UG7  H24  CBI  NAW  121.07  3.000
 UG7  H24  CBI  CBH  128.15  3.000
 UG7  NAW  CBI  CBH  110.75  3.000
 UG7  OBL  CBK  NBJ  122.36  3.000
 UG7  NBJ  CBK  CAS  114.54  3.000
 UG7  OBL  CBK  CAS  123.08  3.000
 UG7  CBI  NAW  CAN  126.59  3.000
 UG7  CBI  NAW  CAJ  108.43  3.000
 UG7  CAN  NAW  CAJ  124.41  3.000
 UG7  SAY  NAX  CAQ  122.34  3.000
 UG7  CAQ  NAX  CAP  114.97  3.000
 UG7  SAY  NAX  CAP  122.37  3.000
 UG7  H26  NBF  H25  117.13  3.000
 UG7  H26  NBF  CBE  122.40  3.000
 UG7  H25  NBF  CBE  120.22  3.000
 UG7  H27  NBJ  CBK  119.19  3.000
 UG7  H27  NBJ  CAI  117.97  3.000
 UG7  CBK  NBJ  CAI  122.62  3.000
 UG7  H28  NBM  CAU  114.90  3.000
 UG7  H28  NBM  CAT  114.76  3.000
 UG7  CAU  NBM  CAT   90.59  3.000
 UG7  OBA  SAY  OAZ  121.51  3.000
 UG7  OBA  SAY  NAX  109.98  3.000
 UG7  OAZ  SAY  NAX  110.12  3.000
 UG7  NAX  SAY  CAV  104.17  3.000
 UG7  OBA  SAY  CAV  104.59  3.000
 UG7  OAZ  SAY  CAV  104.79  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
 UG7  CONST_01  CBH  CAC  CAB  CAA  180.00   0.0  0
 UG7  CONST_02  CAD  CAC  CAB  CAA    0.00   0.0  0
 UG7  CONST_03  CAD  CAE  CAF  CAA    0.00   0.0  0
 UG7  CONST_06  CAE  CAD  CAC  CAB    0.00   0.0  0
 UG7  CONST_07  CAE  CAF  CAA  CAB    0.00   0.0  0
 UG7  CONST_08  NAW  CBI  CBH  CAC  180.00   0.0  0
 UG7  CONST_09  CAJ  CAK  CBH  CAC  180.00   0.0  0
 UG7  CONST_10  CAM  CAK  CBH  CAC    0.00   0.0  0
 UG7  CONST_11  CAF  CAA  CAB  CAC    0.00   0.0  0
 UG7  CONST_12  CAF  CAE  CAD  CAC    0.00   0.0  0
 UG7  CONST_15  CBH  CAC  CAD  CAE  180.00   0.0  0
 UG7  CONST_16  NAW  CAJ  CAL  CAG  180.00   0.0  0
 UG7  CONST_17  CAK  CAJ  CAL  CAG    0.00   0.0  0
 UG7  CONST_18  CAK  CAM  CAH  CAG    0.00   0.0  0
 UG7  CONST_19  CAJ  CAL  CAG  CAH    0.00   0.0  0
 UG7  CONST_20  CAJ  CAK  CAM  CAH    0.00   0.0  0
 UG7  CONST_21  CBH  CAK  CAM  CAH  180.00   0.0  0
 UG7  CONST_22  CBH  CBI  NAW  CAJ    0.00   0.0  0
 UG7  CONST_23  CBI  CBH  CAK  CAJ    0.00   0.0  0
 UG7  CONST_24  CBI  NAW  CAJ  CAK    0.00   0.0  0
 UG7  CONST_25  NAW  CBI  CBH  CAK    0.00   0.0  0
 UG7  CONST_26  CBI  NAW  CAJ  CAL  180.00   0.0  0
 UG7  CONST_27  CBH  CAK  CAJ  CAL  180.00   0.0  0
 UG7  CONST_28  CAM  CAK  CAJ  CAL    0.00   0.0  0
 UG7  CONST_29  CAM  CAH  CAG  CAL    0.00   0.0  0
 UG7  CONST_30  NAW  CAJ  CAK  CAM  180.00   0.0  0
 UG7  CONST_31  CBI  CBH  CAK  CAM  180.00   0.0  0
 UG7  CONST_32  NAW  CAJ  CAK  CBH    0.00   0.0  0
 UG7  CONST_33  CAN  NAW  CAJ  CAK  180.00   0.0  0
 UG7  CONST_34  CAN  NAW  CAJ  CAL    0.00   0.0  0
 UG7  CONST_35  CBH  CBI  NAW  CAN  180.00   0.0  0
 UG7  CONST_36  CBE  CAE  CAF  CAA  180.00   0.0  0
 UG7  CONST_37  CBE  CAE  CAD  CAC  180.00   0.0  0
 UG7  CONST_38  CAJ  CAL  CAG  CAI  180.00   0.0  0
 UG7  CONST_39  CAM  CAH  CAG  CAI  180.00   0.0  0
 UG7  CONST_40  H3   CAD  CAC  CAB  180.00   0.0  0
 UG7  CONST_41  H4   CAF  CAA  CAB  180.00   0.0  0
 UG7  CONST_42  H24  CBI  CBH  CAC    0.00   0.0  0
 UG7  CONST_43  H1   CAA  CAB  CAC  180.00   0.0  0
 UG7  CONST_44  H2   CAB  CAC  CAD  180.00   0.0  0
 UG7  CONST_45  H9   CAM  CAH  CAG  180.00   0.0  0
 UG7  CONST_46  H8   CAL  CAG  CAH  180.00   0.0  0
 UG7  CONST_47  H5   CAH  CAM  CAK  180.00   0.0  0
 UG7  CONST_48  CAS  CBK  NBJ  CAI  180.00   0.0  0
 UG7  CONST_49  H27  NBJ  CBK  CAS    0.00   0.0  0
 UG7  CONST_50  OBL  CBK  NBJ  CAI    0.00   0.0  0
 UG7  Var_01    NAX  CAP  CAO  CAN  -56.28  30.0  1
 UG7  Var_02    NAX  CAQ  CAR  CAN   54.64  30.0  1
 UG7  Var_03    CAQ  NAX  CAP  CAO   59.01  30.0  1
 UG7  Var_04    CAR  CAQ  NAX  CAP  -57.95  30.0  1
 UG7  Var_05    CAT  NBM  CAU  CAS   18.88  30.0  1
 UG7  Var_06    NBF  CBE  CAE  CAD  -37.98  30.0  2
 UG7  Var_07    NBJ  CAI  CAG  CAH   41.91  30.0  1
 UG7  Var_08    CAV  SAY  NAX  CAP  -86.91  30.0  1
 UG7  Var_09    CBK  NBJ  CAI  CAG   70.75  30.0  3
 UG7  Var_10    NAX  SAY  CAV  FBB  -57.45  30.0  3
 UG7  Var_11    H25  NBF  CBE  CAE  177.78  30.0  2

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
 UG7  chir_01  CAN  CAO  CAR  NAW  negativ
 UG7  chir_02  CAS  CBK  CAU  CAT  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
 UG7  plan-1  CAA  0.020
 UG7  plan-1  CAB  0.020
 UG7  plan-1  CAC  0.020
 UG7  plan-1  CAD  0.020
 UG7  plan-1  CAE  0.020
 UG7  plan-1  CAF  0.020
 UG7  plan-1  CBE  0.020
 UG7  plan-1  CBH  0.020
 UG7  plan-1  H1   0.020
 UG7  plan-1  H2   0.020
 UG7  plan-1  H3   0.020
 UG7  plan-1  H4   0.020
 UG7  plan-2  CAI  0.020
 UG7  plan-2  CAS  0.020
 UG7  plan-2  CBK  0.020
 UG7  plan-2  NBJ  0.020
 UG7  plan-2  OBL  0.020
 UG7  plan-2  H27  0.020
 UG7  plan-3  CAC  0.020
 UG7  plan-3  CAG  0.020
 UG7  plan-3  CAH  0.020
 UG7  plan-3  CAI  0.020
 UG7  plan-3  CAJ  0.020
 UG7  plan-3  CAK  0.020
 UG7  plan-3  CAL  0.020
 UG7  plan-3  CAM  0.020
 UG7  plan-3  CAN  0.020
 UG7  plan-3  CBH  0.020
 UG7  plan-3  CBI  0.020
 UG7  plan-3  NAW  0.020
 UG7  plan-3  H5   0.020
 UG7  plan-3  H8   0.020
 UG7  plan-3  H9   0.020
 UG7  plan-3  H24  0.020
 UG7  plan-4  CAE  0.020
 UG7  plan-4  CBE  0.020
 UG7  plan-4  NBF  0.020
 UG7  plan-4  SBG  0.020

