# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 23:19:58 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: [1,2,5]oxadiazolo[3,4-g]quinoxaline-6,7(5H,8H)-dione 1-oxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][n+]1onc2cc3NC(=O)C(=O)Nc3cc12
#
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
 FQX  FQX  '[1,2,5]oxadiazolo[3,4-g]quinoxaline-6,7(5H,8H)-dione 1-oxide'  ligand  20  16  .  2021-08-09  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FQX
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
 FQX  OAA   O  O      0  -0.390  -4.1486   1.1077   0.0075
 FQX  CAJ   C  CR6    0   0.454  -3.0585   0.5988   0.0029
 FQX  CAK   C  CR6    0   0.450  -2.9091  -0.9156  -0.0181
 FQX  OAB   O  O      0  -0.399  -3.8847  -1.6226  -0.0347
 FQX  NAH   N  NR16   0  -0.730  -1.6386  -1.3854  -0.0166
 FQX  CAN   C  CR66   0   0.411  -0.4817  -0.6333   0.0006
 FQX  CAE   C  CR16   0  -0.351   0.7422  -1.2270   0.0040
 FQX  CAO   C  CR56   0   0.336   1.8499  -0.3638   0.0185
 FQX  NAP   N  NR5    1   0.225   3.1493  -0.6281   0.0230
 FQX  OAC   O  O     -1  -0.446   3.8004  -1.6542   0.0184
 FQX  OAI   O  O      0  -0.209   3.8041   0.5732   0.0352
 FQX  NAF   N  N      0  -0.161   2.9286   1.5980   0.0400
 FQX  CAL   C  CR56   0   0.181   1.7434   1.0425   0.0300
 FQX  CAD   C  CR16   0  -0.395   0.4594   1.6387   0.0283
 FQX  CAM   C  CR66   0   0.419  -0.6191   0.8074   0.0147
 FQX  NAG   N  NR16   0  -0.743  -1.9021   1.3148   0.0130
 FQX  HNAH  H  HNR6   0   0.406  -1.5446  -2.3915  -0.0326
 FQX  HAE   H  HCR6   0   0.282   0.8612  -2.3009  -0.0077
 FQX  HAD   H  HCR6   0   0.262   0.3501   2.7143   0.0390
 FQX  HNAG  H  HNR6   0   0.397  -2.0175   2.3190   0.0245

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
 FQX  OAB  CAK   double    1.205  0.020  1.205
 FQX  OAA  CAJ   double    1.203  0.020  1.203
 FQX  CAK  CAJ   single    1.522  0.020  1.522
 FQX  CAK  NAH   single    1.355  0.020  1.355
 FQX  CAJ  NAG   single    1.360  0.020  1.360
 FQX  NAH  CAN   single    1.380  0.020  1.380
 FQX  NAG  CAM   single    1.380  0.020  1.380
 FQX  CAN  CAM   aromatic  1.447  0.020  1.447
 FQX  CAN  CAE   aromatic  1.360  0.020  1.360
 FQX  CAM  CAD   aromatic  1.362  0.020  1.362
 FQX  CAE  CAO   aromatic  1.404  0.020  1.404
 FQX  CAD  CAL   aromatic  1.416  0.020  1.416
 FQX  CAO  CAL   aromatic  1.410  0.020  1.410
 FQX  CAO  NAP   aromatic  1.326  0.020  1.326
 FQX  CAL  NAF   aromatic  1.309  0.020  1.309
 FQX  OAC  NAP   single    1.215  0.020  1.215
 FQX  NAP  OAI   aromatic  1.368  0.020  1.368
 FQX  NAF  OAI   aromatic  1.348  0.020  1.348
 FQX  NAH  HNAH  single    0.860  0.020  1.020
 FQX  CAE  HAE   single    0.930  0.020  1.080
 FQX  CAD  HAD   single    0.930  0.020  1.080
 FQX  NAG  HNAG  single    0.860  0.020  1.020

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
 FQX  NAG   CAJ  CAK  116.13  3.000
 FQX  NAG   CAJ  OAA  123.21  3.000
 FQX  CAK   CAJ  OAA  120.66  3.000
 FQX  NAH   CAK  OAB  123.78  3.000
 FQX  NAH   CAK  CAJ  115.92  3.000
 FQX  OAB   CAK  CAJ  120.30  3.000
 FQX  HNAH  NAH  CAN  117.69  3.000
 FQX  HNAH  NAH  CAK  115.63  3.000
 FQX  CAN   NAH  CAK  126.68  3.000
 FQX  CAM   CAN  CAE  121.32  3.000
 FQX  CAE   CAN  NAH  121.09  3.000
 FQX  CAM   CAN  NAH  117.58  3.000
 FQX  HAE   CAE  CAO  121.60  3.000
 FQX  HAE   CAE  CAN  122.20  3.000
 FQX  CAO   CAE  CAN  116.20  3.000
 FQX  CAL   CAO  NAP  105.83  3.000
 FQX  NAP   CAO  CAE  130.58  3.000
 FQX  CAL   CAO  CAE  123.60  3.000
 FQX  OAI   NAP  OAC  119.01  3.000
 FQX  OAI   NAP  CAO  107.10  3.000
 FQX  OAC   NAP  CAO  133.90  3.000
 FQX  NAF   OAI  NAP  110.90  3.000
 FQX  CAL   NAF  OAI  105.39  3.000
 FQX  CAD   CAL  NAF  129.98  3.000
 FQX  NAF   CAL  CAO  110.78  3.000
 FQX  CAD   CAL  CAO  119.24  3.000
 FQX  HAD   CAD  CAM  121.82  3.000
 FQX  HAD   CAD  CAL  120.71  3.000
 FQX  CAM   CAD  CAL  117.47  3.000
 FQX  NAG   CAM  CAD  120.80  3.000
 FQX  CAD   CAM  CAN  122.18  3.000
 FQX  NAG   CAM  CAN  117.02  3.000
 FQX  HNAG  NAG  CAM  118.13  3.000
 FQX  HNAG  NAG  CAJ  115.21  3.000
 FQX  CAM   NAG  CAJ  126.66  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
 FQX  CONST_01  CAL   CAD  CAM  CAN    0.00  0.0  0
 FQX  CONST_02  CAL   CAO  CAE  CAN    0.00  0.0  0
 FQX  CONST_03  NAP   CAO  CAE  CAN  180.00  0.0  0
 FQX  CONST_04  CAD   CAM  CAN  CAE    0.00  0.0  0
 FQX  CONST_05  CAD   CAL  CAO  CAE    0.00  0.0  0
 FQX  CONST_06  NAF   CAL  CAO  CAE  180.00  0.0  0
 FQX  CONST_07  OAI   NAP  CAO  CAE  180.00  0.0  0
 FQX  CONST_08  CAM   CAN  CAE  CAO    0.00  0.0  0
 FQX  CONST_09  CAM   CAD  CAL  CAO    0.00  0.0  0
 FQX  CONST_10  OAI   NAF  CAL  CAO    0.00  0.0  0
 FQX  CONST_11  NAF   OAI  NAP  CAO    0.00  0.0  0
 FQX  CONST_12  CAD   CAL  CAO  NAP  180.00  0.0  0
 FQX  CONST_13  NAF   CAL  CAO  NAP    0.00  0.0  0
 FQX  CONST_14  CAL   NAF  OAI  NAP    0.00  0.0  0
 FQX  CONST_15  CAL   CAO  NAP  OAI    0.00  0.0  0
 FQX  CONST_16  CAD   CAL  NAF  OAI  180.00  0.0  0
 FQX  CONST_17  CAM   CAD  CAL  NAF  180.00  0.0  0
 FQX  CONST_18  CAN   NAH  CAK  CAJ    0.00  0.0  0
 FQX  CONST_19  CAM   NAG  CAJ  CAK    0.00  0.0  0
 FQX  CONST_20  OAC   NAP  CAO  CAE    0.00  0.0  0
 FQX  CONST_21  CAL   CAO  NAP  OAC  180.00  0.0  0
 FQX  CONST_22  NAF   OAI  NAP  OAC  180.00  0.0  0
 FQX  CONST_23  CAM   NAG  CAJ  OAA  180.00  0.0  0
 FQX  CONST_24  CAN   NAH  CAK  OAB  180.00  0.0  0
 FQX  CONST_25  HAE   CAE  CAN  NAH    0.00  0.0  0
 FQX  CONST_26  HAD   CAD  CAM  CAN  180.00  0.0  0
 FQX  CONST_27  HNAH  NAH  CAK  CAJ  180.00  0.0  0
 FQX  CONST_28  HNAG  NAG  CAJ  CAK  180.00  0.0  0

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
 FQX  plan-1  OAA   0.020
 FQX  plan-1  CAJ   0.020
 FQX  plan-1  CAK   0.020
 FQX  plan-1  OAB   0.020
 FQX  plan-1  NAH   0.020
 FQX  plan-1  CAN   0.020
 FQX  plan-1  CAE   0.020
 FQX  plan-1  CAO   0.020
 FQX  plan-1  NAP   0.020
 FQX  plan-1  OAC   0.020
 FQX  plan-1  OAI   0.020
 FQX  plan-1  NAF   0.020
 FQX  plan-1  CAL   0.020
 FQX  plan-1  CAD   0.020
 FQX  plan-1  CAM   0.020
 FQX  plan-1  NAG   0.020
 FQX  plan-1  HNAH  0.020
 FQX  plan-1  HAE   0.020
 FQX  plan-1  HAD   0.020
 FQX  plan-1  HNAG  0.020

