# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 10:31:52 2021
#   Inital geometry file: a 204 line input string
#   Ligand name: 2-azanyl-4-[[[4-[(4-chlorophenyl)methyl-cyclopentyl-sulfamoyl]phenyl]sulfonyl-(piperidin-4-ylmethyl)amino]methyl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cc(CN(CC2CCNCC2)[S](=O)(=O)c3ccc(cc3)[S](=O)(=O)N(Cc4ccc(Cl)cc4)C5CCCC5)ccc1C(O)=O
#
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
 9GD  9GD  '2-azanyl-4-[[[4-[(4-chlorophenyl)methyl-cyclopentyl-sulfamoyl]phenyl]sulfonyl-(piperidin-4-ylmethyl)amino]methyl]benzoic acid'  ligand  84  45  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9GD
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
 9GD  CAK  C   CH2   0  -0.419  -20.7523  33.8392   3.1765
 9GD  CAL  C   CH2   0  -0.314  -21.4245  35.1921   2.9592
 9GD  NAM  N   NH1   0  -0.576  -21.6250  35.9584   4.1801
 9GD  CAN  C   CH2   0  -0.315  -22.3370  35.1839   5.1840
 9GD  CAO  C   CH2   0  -0.432  -21.7008  33.8289   5.4879
 9GD  CAJ  C   CH1   0  -0.237  -21.5182  33.0149   4.2060
 9GD  CAI  C   CH2   0  -0.292  -20.8349  31.6949   4.5445
 9GD  NAH  N   N     0  -0.558  -20.4953  30.8423   3.3966
 9GD  CAA  C   CH2   0  -0.436  -19.1007  30.3991   3.3106
 9GD  CAB  C   CR6   0   0.171  -18.2304  31.4962   2.7639
 9GD  CAC  C   CR16  0  -0.395  -17.2879  32.1030   3.5570
 9GD  CAD  C   CR6   0   0.366  -16.4597  33.1477   3.0855
 9GD  NBP  N   NH2   0  -0.865  -15.5951  33.7033   3.9687
 9GD  CAE  C   CR6   0  -0.171  -16.6284  33.5574   1.7412
 9GD  CBQ  C   C     0   0.547  -15.8618  34.6197   1.0688
 9GD  OBS  O   O     0  -0.453  -16.0434  34.9669  -0.0771
 9GD  OBR  O   OH1   0  -0.617  -14.9245  35.1891   1.8270
 9GD  CAF  C   CR16  0  -0.257  -17.5977  32.9136   0.9524
 9GD  CAG  C   CR16  0  -0.293  -18.3900  31.9050   1.4345
 9GD  SAP  S   S     0   1.374  -21.6515  29.8482   2.7919
 9GD  OAQ  O   OS    0  -0.641  -21.1657  29.3219   1.5278
 9GD  OAR  O   OS    0  -0.635  -22.9153  30.5607   2.8403
 9GD  CAS  C   CR6   0  -0.169  -21.7793  28.4797   3.9236
 9GD  CAX  C   CR16  0  -0.226  -20.9045  27.4065   3.7967
 9GD  CAW  C   CR16  0  -0.220  -20.9856  26.3569   4.6937
 9GD  CAT  C   CR16  0  -0.228  -22.7343  28.5153   4.9285
 9GD  CAU  C   CR16  0  -0.236  -22.8208  27.4576   5.8220
 9GD  CAV  C   CR6   0  -0.172  -21.9516  26.3872   5.6927
 9GD  SAY  S   S     0   1.381  -22.0848  24.9912   6.7888
 9GD  OAZ  O   OS    0  -0.633  -23.1078  25.2995   7.7707
 9GD  OBA  O   OS    0  -0.642  -20.7498  24.6611   7.2633
 9GD  NBB  N   N     0  -0.582  -22.5953  23.7313   5.8470
 9GD  CBE  C   CH1   0  -0.065  -23.7904  23.9226   5.0036
 9GD  CBF  C   CH2   0  -0.462  -25.0190  24.5492   5.6632
 9GD  CBG  C   CH2   0  -0.452  -26.1317  24.2731   4.6469
 9GD  CBH  C   CH2   0  -0.446  -25.7190  22.9787   3.9136
 9GD  CBI  C   CH2   0  -0.451  -24.3555  22.5926   4.4969
 9GD  CBC  C   CH2   0  -0.410  -21.5643  22.8713   5.2576
 9GD  CBD  C   CR6   0   0.157  -21.6671  21.4448   5.7291
 9GD  CBJ  C   CR16  0  -0.314  -21.4769  20.3978   4.8361
 9GD  CBK  C   CR16  0  -0.197  -21.5155  19.0769   5.2601
 9GD  CBL  C   CR6   0  -0.055  -21.7513  18.8085   6.5981
 9GD  CL   CL  CL    0  -0.132  -21.8080  17.1628   7.1433
 9GD  CBM  C   CR16  0  -0.198  -21.9455  19.8357   7.5095
 9GD  CBN  C   CR16  0  -0.289  -21.9009  21.1485   7.0678
 9GD  H1   H   HCH2  0   0.234  -20.6863  33.3001   2.2298
 9GD  H2   H   HCH2  0   0.209  -19.7213  33.9955   3.5162
 9GD  H3   H   HCH2  0   0.232  -20.8391  35.7946   2.2611
 9GD  H4   H   HCH2  0   0.211  -22.4046  35.0383   2.4932
 9GD  H5   H   HNH1  0   0.336  -20.7179  36.2168   4.5528
 9GD  H7   H   HCH2  0   0.233  -22.4136  35.7781   6.0971
 9GD  H8   H   HCH2  0   0.213  -23.3611  35.0274   4.8268
 9GD  H9   H   HCH2  0   0.228  -22.3181  33.2817   6.2071
 9GD  H10  H   HCH2  0   0.212  -20.7250  33.9882   5.9631
 9GD  H11  H   HCH1  0   0.233  -22.5131  32.8037   3.8029
 9GD  H12  H   HCH2  0   0.258  -21.4300  31.1410   5.2804
 9GD  H13  H   HCH2  0   0.263  -19.8857  31.9115   5.0391
 9GD  H14  H   HCH2  0   0.289  -19.0278  29.5409   2.6439
 9GD  H15  H   HCH2  0   0.280  -18.7536  30.0727   4.2943
 9GD  H16  H   HCR6  0   0.263  -17.1664  31.7801   4.5855
 9GD  H17  H   HNH2  0   0.394  -15.4331  33.2172   4.8336
 9GD  H18  H   HNH2  0   0.402  -14.8432  34.2861   3.6501
 9GD  H19  H   HOH1  0   0.487  -14.4606  35.8699   1.3172
 9GD  H20  H   HCR6  0   0.259  -17.7157  33.2303  -0.0749
 9GD  H21  H   HCR6  0   0.245  -19.1313  31.4348   0.8015
 9GD  H22  H   HCR6  0   0.300  -20.1672  27.3690   3.0070
 9GD  H23  H   HCR6  0   0.296  -20.2966  25.5288   4.5948
 9GD  H24  H   HCR6  0   0.299  -23.4256  29.3410   5.0188
 9GD  H25  H   HCR6  0   0.300  -23.5677  27.4818   6.6024
 9GD  H26  H   HCH1  0   0.242  -23.5045  24.5311   4.1319
 9GD  H27  H   HCH2  0   0.246  -24.9267  25.6127   5.8738
 9GD  H28  H   HCH2  0   0.237  -25.2213  24.0393   6.6071
 9GD  H29  H   HCH2  0   0.234  -26.2088  25.1022   3.9418
 9GD  H30  H   HCH2  0   0.240  -27.1010  24.1866   5.1372
 9GD  H31  H   HCH2  0   0.239  -26.4437  22.1765   4.0478
 9GD  H32  H   HCH2  0   0.235  -25.6390  23.1535   2.8402
 9GD  H33  H   HCH2  0   0.241  -24.4744  21.9096   5.3413
 9GD  H34  H   HCH2  0   0.250  -23.7193  22.1009   3.7617
 9GD  H35  H   HCH2  0   0.276  -21.6272  22.9213   4.1678
 9GD  H36  H   HCH2  0   0.300  -20.5720  23.2405   5.5135
 9GD  H37  H   HCR6  0   0.264  -21.3007  20.6055   3.7874
 9GD  H38  H   HCR6  0   0.279  -21.3716  18.2719   4.5525
 9GD  H39  H   HCR6  0   0.279  -22.1285  19.6178   8.5531
 9GD  H40  H   HCR6  0   0.252  -22.0561  21.9463   7.7828

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
 9GD  OBS  CBQ  double    1.211  0.020  1.211
 9GD  CBQ  OBR  single    1.333  0.020  1.333
 9GD  CBQ  CAE  single    1.473  0.020  1.473
 9GD  CAF  CAE  aromatic  1.406  0.020  1.406
 9GD  CAF  CAG  aromatic  1.370  0.020  1.370
 9GD  CAE  CAD  aromatic  1.415  0.020  1.415
 9GD  CAG  CAB  aromatic  1.400  0.020  1.400
 9GD  OAQ  SAP  double    1.453  0.020  1.453
 9GD  CAD  NBP  single    1.355  0.020  1.355
 9GD  CAD  CAC  aromatic  1.414  0.020  1.414
 9GD  CAB  CAC  aromatic  1.373  0.020  1.373
 9GD  CAB  CAA  single    1.503  0.020  1.503
 9GD  CBG  CBH  single    1.544  0.020  1.544
 9GD  CBG  CBF  single    1.532  0.020  1.532
 9GD  SAP  OAR  double    1.452  0.020  1.452
 9GD  SAP  NAH  single    1.640  0.020  1.640
 9GD  SAP  CAS  single    1.780  0.020  1.780
 9GD  CBH  CBI  single    1.532  0.020  1.532
 9GD  CAA  NAH  single    1.466  0.020  1.466
 9GD  NAH  CAI  single    1.470  0.020  1.470
 9GD  CBF  CBE  single    1.529  0.020  1.529
 9GD  CAX  CAS  aromatic  1.390  0.020  1.390
 9GD  CAX  CAW  aromatic  1.383  0.020  1.383
 9GD  CAS  CAT  aromatic  1.387  0.020  1.387
 9GD  CAK  CAL  single    1.526  0.020  1.526
 9GD  CAK  CAJ  single    1.525  0.020  1.525
 9GD  CBE  CBI  single    1.531  0.020  1.531
 9GD  CBE  NBB  single    1.475  0.020  1.475
 9GD  CAL  NAM  single    1.455  0.020  1.455
 9GD  CAW  CAV  aromatic  1.390  0.020  1.390
 9GD  CAT  CAU  aromatic  1.387  0.020  1.387
 9GD  CAI  CAJ  single    1.524  0.020  1.524
 9GD  CAJ  CAO  single    1.529  0.020  1.529
 9GD  CBC  NBB  single    1.466  0.020  1.466
 9GD  CBC  CBD  single    1.506  0.020  1.506
 9GD  NBB  SAY  single    1.654  0.020  1.654
 9GD  CAV  CAU  aromatic  1.385  0.020  1.385
 9GD  CAV  SAY  single    1.780  0.020  1.780
 9GD  NAM  CAN  single    1.454  0.020  1.454
 9GD  CBJ  CBD  aromatic  1.389  0.020  1.389
 9GD  CBJ  CBK  aromatic  1.388  0.020  1.388
 9GD  CBD  CBN  aromatic  1.391  0.020  1.391
 9GD  SAY  OBA  double    1.455  0.020  1.455
 9GD  SAY  OAZ  double    1.451  0.020  1.451
 9GD  CAO  CAN  single    1.528  0.020  1.528
 9GD  CBK  CBL  aromatic  1.385  0.020  1.385
 9GD  CBN  CBM  aromatic  1.386  0.020  1.386
 9GD  CBL  CBM  aromatic  1.387  0.020  1.387
 9GD  CBL  CL   single    1.735  0.020  1.735
 9GD  CAK  H1   single    0.970  0.020  1.090
 9GD  CAK  H2   single    0.970  0.020  1.090
 9GD  CAL  H3   single    0.970  0.020  1.090
 9GD  CAL  H4   single    0.970  0.020  1.090
 9GD  NAM  H5   single    0.890  0.020  1.040
 9GD  CAN  H7   single    0.970  0.020  1.090
 9GD  CAN  H8   single    0.970  0.020  1.090
 9GD  CAO  H9   single    0.970  0.020  1.090
 9GD  CAO  H10  single    0.970  0.020  1.090
 9GD  CAJ  H11  single    0.970  0.020  1.090
 9GD  CAI  H12  single    0.970  0.020  1.090
 9GD  CAI  H13  single    0.970  0.020  1.090
 9GD  CAA  H14  single    0.970  0.020  1.090
 9GD  CAA  H15  single    0.970  0.020  1.090
 9GD  CAC  H16  single    0.930  0.020  1.080
 9GD  NBP  H17  single    0.890  0.020  1.040
 9GD  NBP  H18  single    0.890  0.020  1.040
 9GD  OBR  H19  single    0.850  0.020  0.980
 9GD  CAF  H20  single    0.930  0.020  1.080
 9GD  CAG  H21  single    0.930  0.020  1.080
 9GD  CAX  H22  single    0.930  0.020  1.080
 9GD  CAW  H23  single    0.930  0.020  1.080
 9GD  CAT  H24  single    0.930  0.020  1.080
 9GD  CAU  H25  single    0.930  0.020  1.080
 9GD  CBE  H26  single    0.970  0.020  1.090
 9GD  CBF  H27  single    0.970  0.020  1.090
 9GD  CBF  H28  single    0.970  0.020  1.090
 9GD  CBG  H29  single    0.970  0.020  1.090
 9GD  CBG  H30  single    0.970  0.020  1.090
 9GD  CBH  H31  single    0.970  0.020  1.090
 9GD  CBH  H32  single    0.970  0.020  1.090
 9GD  CBI  H33  single    0.970  0.020  1.090
 9GD  CBI  H34  single    0.970  0.020  1.090
 9GD  CBC  H35  single    0.970  0.020  1.090
 9GD  CBC  H36  single    0.970  0.020  1.090
 9GD  CBJ  H37  single    0.930  0.020  1.080
 9GD  CBK  H38  single    0.930  0.020  1.080
 9GD  CBM  H39  single    0.930  0.020  1.080
 9GD  CBN  H40  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
 9GD  H2   CAK  H1   106.39  3.000
 9GD  H2   CAK  CAJ  109.89  3.000
 9GD  H1   CAK  CAJ  110.42  3.000
 9GD  H2   CAK  CAL  109.37  3.000
 9GD  H1   CAK  CAL  109.94  3.000
 9GD  CAJ  CAK  CAL  110.74  3.000
 9GD  H4   CAL  H3   106.55  3.000
 9GD  H4   CAL  NAM  107.90  3.000
 9GD  H3   CAL  NAM  108.64  3.000
 9GD  H4   CAL  CAK  109.26  3.000
 9GD  H3   CAL  CAK  110.12  3.000
 9GD  NAM  CAL  CAK  114.08  3.000
 9GD  H5   NAM  CAN  108.65  3.000
 9GD  H5   NAM  CAL  108.62  3.000
 9GD  CAN  NAM  CAL  111.48  3.000
 9GD  H8   CAN  H7   106.54  3.000
 9GD  H8   CAN  CAO  109.11  3.000
 9GD  H7   CAN  CAO  110.21  3.000
 9GD  H8   CAN  NAM  107.97  3.000
 9GD  H7   CAN  NAM  108.77  3.000
 9GD  CAO  CAN  NAM  113.95  3.000
 9GD  H10  CAO  H9   106.84  3.000
 9GD  H10  CAO  CAJ  109.52  3.000
 9GD  H9   CAO  CAJ  110.62  3.000
 9GD  H10  CAO  CAN  109.14  3.000
 9GD  H9   CAO  CAN  109.84  3.000
 9GD  CAJ  CAO  CAN  110.80  3.000
 9GD  H11  CAJ  CAI  108.80  3.000
 9GD  H11  CAJ  CAO  107.63  3.000
 9GD  CAI  CAJ  CAO  109.16  3.000
 9GD  H11  CAJ  CAK  108.20  3.000
 9GD  CAO  CAJ  CAK  109.76  3.000
 9GD  CAI  CAJ  CAK  113.13  3.000
 9GD  H13  CAI  H12  105.54  3.000
 9GD  H13  CAI  NAH  105.54  3.000
 9GD  H12  CAI  NAH  110.89  3.000
 9GD  H13  CAI  CAJ  108.57  3.000
 9GD  H12  CAI  CAJ  110.07  3.000
 9GD  NAH  CAI  CAJ  115.63  3.000
 9GD  SAP  NAH  CAA  117.76  3.000
 9GD  CAA  NAH  CAI  116.18  3.000
 9GD  SAP  NAH  CAI  118.46  3.000
 9GD  H15  CAA  H14  107.12  3.000
 9GD  H15  CAA  CAB  111.19  3.000
 9GD  H14  CAA  CAB  108.28  3.000
 9GD  H15  CAA  NAH  109.85  3.000
 9GD  H14  CAA  NAH  109.74  3.000
 9GD  CAB  CAA  NAH  110.58  3.000
 9GD  CAG  CAB  CAC  119.85  3.000
 9GD  CAC  CAB  CAA  120.65  3.000
 9GD  CAG  CAB  CAA  119.50  3.000
 9GD  H16  CAC  CAD  118.06  3.000
 9GD  H16  CAC  CAB  119.54  3.000
 9GD  CAD  CAC  CAB  122.40  3.000
 9GD  CAE  CAD  NBP  125.20  3.000
 9GD  NBP  CAD  CAC  117.34  3.000
 9GD  CAE  CAD  CAC  117.43  3.000
 9GD  H18  NBP  H17  115.68  3.000
 9GD  H18  NBP  CAD  120.62  3.000
 9GD  H17  NBP  CAD  117.73  3.000
 9GD  CAF  CAE  CBQ  115.67  3.000
 9GD  CAF  CAE  CAD  118.85  3.000
 9GD  CBQ  CAE  CAD  125.48  3.000
 9GD  OBR  CBQ  OBS  121.41  3.000
 9GD  OBR  CBQ  CAE  114.48  3.000
 9GD  OBS  CBQ  CAE  124.11  3.000
 9GD  H19  OBR  CBQ  109.72  3.000
 9GD  H20  CAF  CAG  119.12  3.000
 9GD  H20  CAF  CAE  118.30  3.000
 9GD  CAG  CAF  CAE  122.58  3.000
 9GD  H21  CAG  CAF  120.67  3.000
 9GD  H21  CAG  CAB  120.44  3.000
 9GD  CAF  CAG  CAB  118.89  3.000
 9GD  CAS  SAP  OAR  107.07  3.000
 9GD  CAS  SAP  OAQ  107.37  3.000
 9GD  OAR  SAP  OAQ  119.87  3.000
 9GD  CAS  SAP  NAH  106.38  3.000
 9GD  OAR  SAP  NAH  107.69  3.000
 9GD  OAQ  SAP  NAH  107.73  3.000
 9GD  CAT  CAS  CAX  121.28  3.000
 9GD  CAT  CAS  SAP  119.36  3.000
 9GD  CAX  CAS  SAP  119.35  3.000
 9GD  H22  CAX  CAW  119.18  3.000
 9GD  H22  CAX  CAS  121.50  3.000
 9GD  CAW  CAX  CAS  119.32  3.000
 9GD  H23  CAW  CAV  121.67  3.000
 9GD  H23  CAW  CAX  118.97  3.000
 9GD  CAV  CAW  CAX  119.36  3.000
 9GD  H24  CAT  CAU  119.26  3.000
 9GD  H24  CAT  CAS  121.38  3.000
 9GD  CAU  CAT  CAS  119.35  3.000
 9GD  H25  CAU  CAV  121.24  3.000
 9GD  H25  CAU  CAT  119.43  3.000
 9GD  CAV  CAU  CAT  119.34  3.000
 9GD  SAY  CAV  CAU  120.11  3.000
 9GD  SAY  CAV  CAW  118.52  3.000
 9GD  CAU  CAV  CAW  121.34  3.000
 9GD  NBB  SAY  OBA  107.22  3.000
 9GD  OBA  SAY  OAZ  118.33  3.000
 9GD  NBB  SAY  OAZ  109.24  3.000
 9GD  OAZ  SAY  CAV  107.63  3.000
 9GD  OBA  SAY  CAV  108.07  3.000
 9GD  NBB  SAY  CAV  105.66  3.000
 9GD  CBC  NBB  CBE  114.57  3.000
 9GD  CBC  NBB  SAY  117.30  3.000
 9GD  CBE  NBB  SAY  118.48  3.000
 9GD  H26  CBE  CBI  108.30  3.000
 9GD  H26  CBE  CBF  108.89  3.000
 9GD  CBI  CBE  CBF  101.66  3.000
 9GD  H26  CBE  NBB  108.30  3.000
 9GD  CBI  CBE  NBB  112.06  3.000
 9GD  CBF  CBE  NBB  117.23  3.000
 9GD  H28  CBF  H27  107.75  3.000
 9GD  H28  CBF  CBG  110.78  3.000
 9GD  H27  CBF  CBG  111.48  3.000
 9GD  H28  CBF  CBE  109.30  3.000
 9GD  H27  CBF  CBE  114.58  3.000
 9GD  CBG  CBF  CBE  102.92  3.000
 9GD  H30  CBG  H29  106.74  3.000
 9GD  H30  CBG  CBH  112.64  3.000
 9GD  H29  CBG  CBH  110.43  3.000
 9GD  H30  CBG  CBF  111.22  3.000
 9GD  H29  CBG  CBF  110.06  3.000
 9GD  CBH  CBG  CBF  105.79  3.000
 9GD  H32  CBH  H31  106.75  3.000
 9GD  H32  CBH  CBI  110.47  3.000
 9GD  H31  CBH  CBI  111.07  3.000
 9GD  H32  CBH  CBG  110.66  3.000
 9GD  H31  CBH  CBG  112.40  3.000
 9GD  CBI  CBH  CBG  105.56  3.000
 9GD  H34  CBI  H33  107.63  3.000
 9GD  H34  CBI  CBH  112.11  3.000
 9GD  H33  CBI  CBH  110.78  3.000
 9GD  H34  CBI  CBE  113.56  3.000
 9GD  H33  CBI  CBE  109.11  3.000
 9GD  CBH  CBI  CBE  103.62  3.000
 9GD  H36  CBC  H35  105.74  3.000
 9GD  H36  CBC  CBD  108.04  3.000
 9GD  H35  CBC  CBD  110.59  3.000
 9GD  H36  CBC  NBB  110.32  3.000
 9GD  H35  CBC  NBB  109.49  3.000
 9GD  CBD  CBC  NBB  112.44  3.000
 9GD  CBN  CBD  CBJ  118.76  3.000
 9GD  CBN  CBD  CBC  120.97  3.000
 9GD  CBJ  CBD  CBC  120.22  3.000
 9GD  H37  CBJ  CBK  118.86  3.000
 9GD  H37  CBJ  CBD  120.00  3.000
 9GD  CBK  CBJ  CBD  121.14  3.000
 9GD  H38  CBK  CBL  120.70  3.000
 9GD  H38  CBK  CBJ  120.32  3.000
 9GD  CBL  CBK  CBJ  118.98  3.000
 9GD  CBM  CBL  CL   119.44  3.000
 9GD  CL   CBL  CBK  119.55  3.000
 9GD  CBM  CBL  CBK  121.01  3.000
 9GD  H39  CBM  CBN  120.25  3.000
 9GD  H39  CBM  CBL  120.56  3.000
 9GD  CBN  CBM  CBL  119.19  3.000
 9GD  H40  CBN  CBM  118.88  3.000
 9GD  H40  CBN  CBD  120.19  3.000
 9GD  CBM  CBN  CBD  120.93  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
 9GD  CONST_01  CAE  CAF  CAG  CAB     0.00   0.0  0
 9GD  CONST_02  CAE  CAD  CAC  CAB     0.00   0.0  0
 9GD  CONST_03  CAF  CAE  CAD  CAC     0.00   0.0  0
 9GD  CONST_04  CAF  CAG  CAB  CAC     0.00   0.0  0
 9GD  CONST_05  CAG  CAF  CAE  CAD     0.00   0.0  0
 9GD  CONST_06  CAG  CAB  CAC  CAD     0.00   0.0  0
 9GD  CONST_07  CAV  CAW  CAX  CAS     0.00   0.0  0
 9GD  CONST_08  CAV  CAU  CAT  CAS     0.00   0.0  0
 9GD  CONST_09  CAU  CAT  CAS  CAX     0.00   0.0  0
 9GD  CONST_10  CAU  CAV  CAW  CAX     0.00   0.0  0
 9GD  CONST_11  CAT  CAS  CAX  CAW     0.00   0.0  0
 9GD  CONST_12  CAT  CAU  CAV  CAW     0.00   0.0  0
 9GD  CONST_13  CBL  CBK  CBJ  CBD     0.00   0.0  0
 9GD  CONST_14  CBL  CBM  CBN  CBD     0.00   0.0  0
 9GD  CONST_15  CBM  CBN  CBD  CBJ     0.00   0.0  0
 9GD  CONST_16  CBM  CBL  CBK  CBJ     0.00   0.0  0
 9GD  CONST_17  CBN  CBD  CBJ  CBK     0.00   0.0  0
 9GD  CONST_18  CBN  CBM  CBL  CBK     0.00   0.0  0
 9GD  CONST_19  CAF  CAG  CAB  CAA   180.00   0.0  0
 9GD  CONST_20  CAD  CAC  CAB  CAA   180.00   0.0  0
 9GD  CONST_21  NBP  CAD  CAC  CAB   180.00   0.0  0
 9GD  CONST_22  CBQ  CAE  CAD  CAC   180.00   0.0  0
 9GD  CONST_23  CAF  CAE  CAD  NBP   180.00   0.0  0
 9GD  CONST_24  CAG  CAF  CAE  CBQ   180.00   0.0  0
 9GD  CONST_25  CAW  CAX  CAS  SAP   180.00   0.0  0
 9GD  CONST_26  CAU  CAT  CAS  SAP   180.00   0.0  0
 9GD  CONST_27  SAY  CAV  CAW  CAX   180.00   0.0  0
 9GD  CONST_28  SAY  CAV  CAU  CAT   180.00   0.0  0
 9GD  CONST_29  CBK  CBJ  CBD  CBC   180.00   0.0  0
 9GD  CONST_30  CBM  CBN  CBD  CBC   180.00   0.0  0
 9GD  CONST_31  CL   CBL  CBK  CBJ   180.00   0.0  0
 9GD  CONST_32  CBN  CBM  CBL  CL    180.00   0.0  0
 9GD  CONST_33  H20  CAF  CAG  CAB   180.00   0.0  0
 9GD  CONST_34  H21  CAG  CAB  CAC   180.00   0.0  0
 9GD  CONST_35  H16  CAC  CAD  CAE   180.00   0.0  0
 9GD  CONST_36  H23  CAW  CAX  CAS   180.00   0.0  0
 9GD  CONST_37  H25  CAU  CAT  CAS   180.00   0.0  0
 9GD  CONST_38  H24  CAT  CAS  CAX   180.00   0.0  0
 9GD  CONST_39  H22  CAX  CAS  CAT   180.00   0.0  0
 9GD  CONST_40  H38  CBK  CBJ  CBD   180.00   0.0  0
 9GD  CONST_41  H39  CBM  CBN  CBD   180.00   0.0  0
 9GD  CONST_42  H40  CBN  CBD  CBJ   180.00   0.0  0
 9GD  CONST_43  H37  CBJ  CBK  CBL   180.00   0.0  0
 9GD  CONST_44  H17  NBP  CAD  CAC     0.00   0.0  0
 9GD  CONST_45  H18  NBP  CAD  CAC   180.00   0.0  0
 9GD  CONST_46  H19  OBR  CBQ  CAE   180.00   0.0  0
 9GD  Var_01    CAN  NAM  CAL  CAK   -53.59  30.0  1
 9GD  Var_02    CAO  CAN  NAM  CAL    53.47  30.0  1
 9GD  Var_03    CAJ  CAK  CAL  NAM    54.54  30.0  1
 9GD  Var_04    CAJ  CAO  CAN  NAM   -54.36  30.0  1
 9GD  Var_05    CBH  CBG  CBF  CBE    28.50  30.0  1
 9GD  Var_06    CBG  CBH  CBI  CBE   -24.81  30.0  1
 9GD  Var_07    CBI  CBH  CBG  CBF    -2.29  30.0  1
 9GD  Var_08    CAX  CAS  SAP  NAH   -84.49  30.0  2
 9GD  Var_09    CAG  CAB  CAA  NAH   -67.33  30.0  3
 9GD  Var_10    OBS  CBQ  CAE  CAD  -178.61  30.0  3
 9GD  Var_11    NBB  SAY  CAV  CAW   -66.28  30.0  2
 9GD  Var_12    CBE  NBB  SAY  CAV   -51.93  30.0  3
 9GD  Var_13    CBJ  CBD  CBC  NBB   139.20  30.0  2
 9GD  Var_14    CBD  CBC  NBB  CBE   -96.00  30.0  1
 9GD  Var_15    SAP  NAH  CAI  CAJ   -84.27  30.0  1
 9GD  Var_16    CAS  SAP  NAH  CAI   -76.17  30.0  2
 9GD  Var_17    CAB  CAA  NAH  CAI   -78.98  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
 9GD  chir_01  CAJ  CAK  CAI  CAO  negativ
 9GD  chir_02  CBE  CBF  CBI  NBB  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
 9GD  plan-1  CAD  0.020
 9GD  plan-1  NBP  0.020
 9GD  plan-1  H17  0.020
 9GD  plan-1  H18  0.020
 9GD  plan-2  CAA  0.020
 9GD  plan-2  CAB  0.020
 9GD  plan-2  CAC  0.020
 9GD  plan-2  CAD  0.020
 9GD  plan-2  NBP  0.020
 9GD  plan-2  CAE  0.020
 9GD  plan-2  CBQ  0.020
 9GD  plan-2  CAF  0.020
 9GD  plan-2  CAG  0.020
 9GD  plan-2  H16  0.020
 9GD  plan-2  H20  0.020
 9GD  plan-2  H21  0.020
 9GD  plan-3  SAP  0.020
 9GD  plan-3  CAS  0.020
 9GD  plan-3  CAX  0.020
 9GD  plan-3  CAW  0.020
 9GD  plan-3  CAT  0.020
 9GD  plan-3  CAU  0.020
 9GD  plan-3  CAV  0.020
 9GD  plan-3  SAY  0.020
 9GD  plan-3  H22  0.020
 9GD  plan-3  H23  0.020
 9GD  plan-3  H24  0.020
 9GD  plan-3  H25  0.020
 9GD  plan-4  CBC  0.020
 9GD  plan-4  CBD  0.020
 9GD  plan-4  CBJ  0.020
 9GD  plan-4  CBK  0.020
 9GD  plan-4  CBL  0.020
 9GD  plan-4  CL   0.020
 9GD  plan-4  CBM  0.020
 9GD  plan-4  CBN  0.020
 9GD  plan-4  H37  0.020
 9GD  plan-4  H38  0.020
 9GD  plan-4  H39  0.020
 9GD  plan-4  H40  0.020
 9GD  plan-5  CAE  0.020
 9GD  plan-5  CBQ  0.020
 9GD  plan-5  OBS  0.020
 9GD  plan-5  OBR  0.020
 9GD  plan-5  H19  0.020

