# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 12:39:06 2020
#   Inital geometry file: a 92 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)c1ccc2Oc3cccc4C(=O)NC[C@H](c2c1)c34
#
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
 G9P  G9P  'None                     '  ligand  32  22  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G9P
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
 G9P  N11   N  NH1    0  -0.651   2.3454   2.5698  -0.0364
 G9P  OAA   O  O      0  -0.480   4.6014   2.5284  -0.0553
 G9P  OAB   O  OS    -1  -0.758  -4.6564   0.4022  -1.4413
 G9P  OAC   O  OS     0  -0.747  -3.9937   1.7808   0.4844
 G9P  OAD   O  OS     0  -0.748  -5.0667  -0.4100   0.8419
 G9P  CAE   C  CR16   0  -0.258   4.5271  -1.6527   0.5253
 G9P  CAF   C  CR16   0  -0.340   3.3270  -2.3118   0.3103
 G9P  CAG   C  CR16   0  -0.293   4.5969  -0.2708   0.4285
 G9P  CAH   C  CR16   0  -0.267  -2.5225  -1.7513   0.0769
 G9P  CAI   C  CR16   0  -0.335  -1.2839  -2.3625   0.0188
 G9P  CAJ   C  CR16   0  -0.331  -1.4708   0.3887  -0.2127
 G9P  CAK   C  CH2    0  -0.256   1.0680   1.9271   0.1922
 G9P  OAM   O  O2     0  -0.501   1.0387  -2.2632  -0.2098
 G9P  CAN   C  C      0   0.512   3.5310   1.9381   0.0008
 G9P  CAO   C  CR6    0  -0.209  -2.6170  -0.3695  -0.0343
 G9P  CAP   C  CR6    0   0.343  -0.1428  -1.5905  -0.1591
 G9P  CAQ   C  CR6    0   0.348   2.1964  -1.5758  -0.0174
 G9P  CAR   C  CR6    0  -0.084   3.4563   0.4530   0.1063
 G9P  CAS   C  CR6    0   0.059  -0.2161  -0.2067  -0.2815
 G9P  CAT   C  CR6    0   0.028   2.2466  -0.1970  -0.1342
 G9P  CAU   C  CH1    0  -0.309   1.0345   0.5914  -0.5388
 G9P  SAV   S  S      0   1.415  -4.2228   0.4209  -0.0337
 G9P  HN11  H  HNH1   0   0.405   2.3684   3.5783  -0.0492
 G9P  HAE   H  HCR6   0   0.269   5.4097  -2.2234   0.7804
 G9P  HAF   H  HCR6   0   0.278   3.2616  -3.3886   0.3997
 G9P  HAG   H  HCR6   0   0.263   5.5310   0.2433   0.6082
 G9P  HAH   H  HCR6   0   0.272  -3.4066  -2.3566   0.2243
 G9P  HAI   H  HCR6   0   0.275  -1.1945  -3.4368   0.1166
 G9P  HAJ   H  HCR6   0   0.270  -1.5557   1.4639  -0.3036
 G9P  HAK   H  HCH2   0   0.251   0.8838   1.7717   1.2608
 G9P  HAKA  H  HCH2   0   0.274   0.2962   2.5961  -0.1823
 G9P  HAU   H  HCH1   0   0.305   1.1005   0.7994  -1.6154

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
 G9P  CAN  N11   single    1.344  0.020  1.344
 G9P  N11  CAK   single    1.448  0.020  1.448
 G9P  N11  HN11  single    0.860  0.020  1.020
 G9P  OAA  CAN   double    1.224  0.020  1.224
 G9P  SAV  OAB   deloc     1.473  0.020  1.473
 G9P  SAV  OAC   deloc     1.473  0.020  1.473
 G9P  OAD  SAV   deloc     1.473  0.020  1.473
 G9P  CAG  CAE   aromatic  1.387  0.020  1.387
 G9P  CAE  CAF   aromatic  1.386  0.020  1.386
 G9P  CAE  HAE   single    0.930  0.020  1.080
 G9P  CAF  CAQ   aromatic  1.388  0.020  1.388
 G9P  CAF  HAF   single    0.930  0.020  1.080
 G9P  CAG  CAR   aromatic  1.389  0.020  1.389
 G9P  CAG  HAG   single    0.930  0.020  1.080
 G9P  CAI  CAH   aromatic  1.382  0.020  1.382
 G9P  CAO  CAH   aromatic  1.389  0.020  1.389
 G9P  CAH  HAH   single    0.930  0.020  1.080
 G9P  CAP  CAI   aromatic  1.389  0.020  1.389
 G9P  CAI  HAI   single    0.930  0.020  1.080
 G9P  CAS  CAJ   aromatic  1.391  0.020  1.391
 G9P  CAJ  CAO   aromatic  1.386  0.020  1.386
 G9P  CAJ  HAJ   single    0.930  0.020  1.080
 G9P  CAK  CAU   single    1.523  0.020  1.523
 G9P  CAK  HAK   single    0.970  0.020  1.090
 G9P  CAK  HAKA  single    0.970  0.020  1.090
 G9P  CAQ  OAM   single    1.360  0.020  1.360
 G9P  OAM  CAP   single    1.361  0.020  1.361
 G9P  CAN  CAR   single    1.491  0.020  1.491
 G9P  CAO  SAV   single    1.790  0.020  1.790
 G9P  CAS  CAP   aromatic  1.391  0.020  1.391
 G9P  CAT  CAQ   aromatic  1.385  0.020  1.385
 G9P  CAR  CAT   aromatic  1.394  0.020  1.394
 G9P  CAU  CAS   single    1.506  0.020  1.506
 G9P  CAT  CAU   single    1.502  0.020  1.502
 G9P  CAU  HAU   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
 G9P  HN11  N11  CAN  116.75  3.000
 G9P  HN11  N11  CAK  117.76  3.000
 G9P  CAN   N11  CAK  124.42  3.000
 G9P  HAE   CAE  CAG  120.07  3.000
 G9P  HAE   CAE  CAF  119.49  3.000
 G9P  CAG   CAE  CAF  120.44  3.000
 G9P  HAF   CAF  CAQ  119.84  3.000
 G9P  HAF   CAF  CAE  120.84  3.000
 G9P  CAQ   CAF  CAE  119.32  3.000
 G9P  HAG   CAG  CAR  120.02  3.000
 G9P  HAG   CAG  CAE  120.37  3.000
 G9P  CAR   CAG  CAE  119.61  3.000
 G9P  HAH   CAH  CAO  120.79  3.000
 G9P  HAH   CAH  CAI  119.39  3.000
 G9P  CAO   CAH  CAI  119.82  3.000
 G9P  HAI   CAI  CAP  119.69  3.000
 G9P  HAI   CAI  CAH  120.59  3.000
 G9P  CAP   CAI  CAH  119.71  3.000
 G9P  HAJ   CAJ  CAS  119.47  3.000
 G9P  HAJ   CAJ  CAO  119.30  3.000
 G9P  CAS   CAJ  CAO  121.23  3.000
 G9P  HAKA  CAK  HAK  107.69  3.000
 G9P  HAKA  CAK  CAU  111.00  3.000
 G9P  HAK   CAK  CAU  109.88  3.000
 G9P  HAKA  CAK  N11  107.37  3.000
 G9P  HAK   CAK  N11  111.43  3.000
 G9P  CAU   CAK  N11  109.44  3.000
 G9P  CAQ   OAM  CAP  118.94  3.000
 G9P  CAR   CAN  OAA  121.85  3.000
 G9P  CAR   CAN  N11  115.21  3.000
 G9P  OAA   CAN  N11  122.94  3.000
 G9P  SAV   CAO  CAJ  120.03  3.000
 G9P  SAV   CAO  CAH  120.01  3.000
 G9P  CAJ   CAO  CAH  119.88  3.000
 G9P  CAS   CAP  OAM  122.30  3.000
 G9P  CAS   CAP  CAI  121.39  3.000
 G9P  OAM   CAP  CAI  116.31  3.000
 G9P  CAT   CAQ  OAM  121.48  3.000
 G9P  CAT   CAQ  CAF  121.22  3.000
 G9P  OAM   CAQ  CAF  117.30  3.000
 G9P  CAT   CAR  CAN  119.72  3.000
 G9P  CAT   CAR  CAG  120.64  3.000
 G9P  CAN   CAR  CAG  119.63  3.000
 G9P  CAU   CAS  CAP  119.91  3.000
 G9P  CAU   CAS  CAJ  122.07  3.000
 G9P  CAP   CAS  CAJ  117.97  3.000
 G9P  CAU   CAT  CAR  120.14  3.000
 G9P  CAU   CAT  CAQ  121.09  3.000
 G9P  CAR   CAT  CAQ  118.76  3.000
 G9P  HAU   CAU  CAT  108.36  3.000
 G9P  HAU   CAU  CAS  108.53  3.000
 G9P  CAT   CAU  CAS  110.25  3.000
 G9P  HAU   CAU  CAK  107.64  3.000
 G9P  CAT   CAU  CAK  108.26  3.000
 G9P  CAS   CAU  CAK  113.65  3.000
 G9P  CAO   SAV  OAD  105.38  3.000
 G9P  CAO   SAV  OAC  105.56  3.000
 G9P  OAD   SAV  OAC  113.63  3.000
 G9P  CAO   SAV  OAB  104.96  3.000
 G9P  OAD   SAV  OAB  113.10  3.000
 G9P  OAC   SAV  OAB  113.18  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
 G9P  CONST_01  CAT   CAR  CAG  CAE     0.00   0.0  0
 G9P  CONST_02  CAT   CAQ  CAF  CAE     0.00   0.0  0
 G9P  CONST_03  CAR   CAG  CAE  CAF     0.00   0.0  0
 G9P  CONST_04  CAR   CAT  CAQ  CAF     0.00   0.0  0
 G9P  CONST_05  CAQ   CAF  CAE  CAG     0.00   0.0  0
 G9P  CONST_06  CAQ   CAT  CAR  CAG     0.00   0.0  0
 G9P  CONST_07  CAS   CAP  CAI  CAH     0.00   0.0  0
 G9P  CONST_08  CAS   CAJ  CAO  CAH     0.00   0.0  0
 G9P  CONST_09  CAJ   CAO  CAH  CAI     0.00   0.0  0
 G9P  CONST_10  CAJ   CAS  CAP  CAI     0.00   0.0  0
 G9P  CONST_11  CAP   CAI  CAH  CAO     0.00   0.0  0
 G9P  CONST_12  CAP   CAS  CAJ  CAO     0.00   0.0  0
 G9P  CONST_13  CAR   CAN  N11  CAK     0.00   0.0  0
 G9P  CONST_14  SAV   CAO  CAH  CAI   180.00   0.0  0
 G9P  CONST_15  SAV   CAO  CAJ  CAS   180.00   0.0  0
 G9P  CONST_16  CAK   N11  CAN  OAA   180.00   0.0  0
 G9P  CONST_17  HAG   CAG  CAE  CAF   180.00   0.0  0
 G9P  CONST_18  HAF   CAF  CAE  CAG   180.00   0.0  0
 G9P  CONST_19  HAJ   CAJ  CAO  CAH   180.00   0.0  0
 G9P  CONST_20  HAH   CAH  CAO  CAJ   180.00   0.0  0
 G9P  CONST_21  HAI   CAI  CAP  OAM     0.00   0.0  0
 G9P  CONST_22  HAE   CAE  CAF  CAQ   180.00   0.0  0
 G9P  CONST_23  HN11  N11  CAN  CAR   180.00   0.0  0
 G9P  Var_01    CAG   CAR  CAN  N11  -166.71  30.0  1
 G9P  Var_02    CAU   CAK  N11  CAN   -43.14  30.0  1
 G9P  Var_03    CAT   CAQ  OAM  CAP   -17.81  30.0  1
 G9P  Var_04    CAS   CAP  OAM  CAQ    17.85  30.0  1
 G9P  Var_05    CAH   CAO  SAV  OAB   -86.90  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
 G9P  chir_01  CAU  CAK  CAS  CAT  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
 G9P  plan-1  N11   0.020
 G9P  plan-1  OAA   0.020
 G9P  plan-1  CAK   0.020
 G9P  plan-1  CAN   0.020
 G9P  plan-1  CAR   0.020
 G9P  plan-1  HN11  0.020
 G9P  plan-2  CAE   0.020
 G9P  plan-2  CAF   0.020
 G9P  plan-2  CAG   0.020
 G9P  plan-2  OAM   0.020
 G9P  plan-2  CAN   0.020
 G9P  plan-2  CAQ   0.020
 G9P  plan-2  CAR   0.020
 G9P  plan-2  CAT   0.020
 G9P  plan-2  CAU   0.020
 G9P  plan-2  HAE   0.020
 G9P  plan-2  HAF   0.020
 G9P  plan-2  HAG   0.020
 G9P  plan-3  CAH   0.020
 G9P  plan-3  CAI   0.020
 G9P  plan-3  CAJ   0.020
 G9P  plan-3  OAM   0.020
 G9P  plan-3  CAO   0.020
 G9P  plan-3  CAP   0.020
 G9P  plan-3  CAS   0.020
 G9P  plan-3  CAU   0.020
 G9P  plan-3  SAV   0.020
 G9P  plan-3  HAH   0.020
 G9P  plan-3  HAI   0.020
 G9P  plan-3  HAJ   0.020

