# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jun  9 04:55:03 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: [7-morpholin-4-yl-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[P](O)(=O)CN1C(=O)C(=O)Nc2cc(c(cc12)N3CCOCC3)C(F)(F)F
#
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
 ZK1  ZK1  '[7-morpholin-4-yl-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid'  ligand  40  27  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ZK1
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
 ZK1  OAA   O  O      0  -0.446  -3.8873  -3.4594  -0.0815
 ZK1  OAB   O  O      0  -0.458  -4.4933  -0.9314   0.6237
 ZK1  OAC   O  O      0  -0.862  -1.2430   2.9058  -0.2660
 ZK1  OAD   O  OP    -1  -0.895  -3.7006   3.2972   0.3241
 ZK1  OAE   O  OP    -1  -0.880  -3.0744   1.5445  -1.4644
 ZK1  FAF   F  F      0  -0.310   3.2011  -3.2072  -0.5240
 ZK1  FAG   F  F      0  -0.311   3.8752  -1.6178   0.7470
 ZK1  FAH   F  F      0  -0.311   3.6400  -1.2859  -1.3689
 ZK1  CAI   C  C1     0  -0.378   0.0494   0.2247   0.4314
 ZK1  CAJ   C  C1     0  -0.413   0.6503  -2.4135  -0.1513
 ZK1  CAK   C  CH2    0  -0.190   3.8003   2.4059   1.3764
 ZK1  CAL   C  CH2    0  -0.190   3.5177   2.6642  -0.9178
 ZK1  CAM   C  CH2    0  -0.307   2.5788   1.5113   1.4640
 ZK1  CAN   C  CH2    0  -0.322   2.2900   1.7747  -0.9055
 ZK1  CAO   C  CH2    0  -0.638  -2.6072   0.9849   1.1399
 ZK1  NAP   N  NR16   0  -0.725  -1.6871  -2.9552  -0.0410
 ZK1  OAQ   O  O2     0  -0.486   3.6919   3.3288   0.3150
 ZK1  CAR   C  C      0   0.323   1.3649  -0.1437   0.1974
 ZK1  CAS   C  C      0  -0.294   1.6701  -1.4782  -0.0778
 ZK1  CAT   C  CR6    0   0.427  -2.9944  -2.6524   0.0741
 ZK1  CAU   C  CR6    0   0.420  -3.3244  -1.2197   0.4616
 ZK1  CAV   C  CR6    0   0.381  -0.6643  -2.0330   0.0689
 ZK1  CAW   C  CR6    0   0.351  -0.9795  -0.7113   0.3940
 ZK1  NAX   N  NT     0  -0.522   2.4016   0.8237   0.1945
 ZK1  NAY   N  NR6    0  -0.541  -2.2940  -0.3645   0.6754
 ZK1  PBA   P  P      0   1.181  -2.6595   2.3129  -0.2128
 ZK1  HAI   H  H      0   0.324  -0.1854   1.2755   0.5637
 ZK1  HAJ   H  H      0   0.286   0.8523  -3.4508  -0.3826
 ZK1  HAK   H  HCH2   0   0.237   3.9104   2.9791   2.2983
 ZK1  HAKA  H  HCH2   0   0.201   4.6961   1.7813   1.2529
 ZK1  HAL   H  HCH2   0   0.200   4.4030   2.0574  -1.1543
 ZK1  HALA  H  HCH2   0   0.237   3.4165   3.4286  -1.6896
 ZK1  HAM   H  HCH2   0   0.246   2.7312   0.7759   2.2563
 ZK1  HAMA  H  HCH2   0   0.207   1.7008   2.1152   1.7418
 ZK1  HAN   H  HCH2   0   0.224   1.3774   2.3851  -0.8306
 ZK1  HANA  H  HCH2   0   0.243   2.2413   1.2288  -1.8498
 ZK1  HAO   H  HCH2   0   0.252  -3.5879   0.9304   1.6050
 ZK1  HAOA  H  HCH2   0   0.238  -1.8978   1.2381   1.9311
 ZK1  HNAP  H  HNR6   0   0.424  -1.4506  -3.9127  -0.2684
 ZK1  CAZ   C  CT     0   1.076   3.0918  -1.8871  -0.3052

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
 ZK1  CAT  OAA   double    1.214  0.020  1.214
 ZK1  CAU  OAB   double    1.215  0.020  1.215
 ZK1  OAC  PBA   deloc     1.537  0.020  1.537
 ZK1  OAD  PBA   deloc     1.530  0.020  1.530
 ZK1  PBA  OAE   deloc     1.526  0.020  1.526
 ZK1  FAF  CAZ   single    1.343  0.020  1.343
 ZK1  CAZ  FAG   single    1.339  0.020  1.339
 ZK1  CAZ  FAH   single    1.339  0.020  1.339
 ZK1  CAR  CAI   aromatic  1.386  0.020  1.386
 ZK1  CAI  CAW   aromatic  1.391  0.020  1.391
 ZK1  CAI  HAI   single    0.930  0.020  1.080
 ZK1  CAS  CAJ   aromatic  1.386  0.020  1.386
 ZK1  CAJ  CAV   aromatic  1.386  0.020  1.386
 ZK1  CAJ  HAJ   single    0.930  0.020  1.080
 ZK1  CAK  CAM   single    1.517  0.020  1.517
 ZK1  CAK  OAQ   single    1.411  0.020  1.411
 ZK1  CAK  HAK   single    0.970  0.020  1.090
 ZK1  CAK  HAKA  single    0.970  0.020  1.090
 ZK1  OAQ  CAL   single    1.411  0.020  1.411
 ZK1  CAL  CAN   single    1.516  0.020  1.516
 ZK1  CAL  HAL   single    0.970  0.020  1.090
 ZK1  CAL  HALA  single    0.970  0.020  1.090
 ZK1  CAM  NAX   single    1.455  0.020  1.455
 ZK1  CAM  HAM   single    0.970  0.020  1.090
 ZK1  CAM  HAMA  single    0.970  0.020  1.090
 ZK1  NAX  CAN   single    1.458  0.020  1.458
 ZK1  CAN  HAN   single    0.970  0.020  1.090
 ZK1  CAN  HANA  single    0.970  0.020  1.090
 ZK1  PBA  CAO   single    1.896  0.020  1.896
 ZK1  NAY  CAO   single    1.461  0.020  1.461
 ZK1  CAO  HAO   single    0.970  0.020  1.090
 ZK1  CAO  HAOA  single    0.970  0.020  1.090
 ZK1  CAV  NAP   single    1.381  0.020  1.381
 ZK1  NAP  CAT   single    1.347  0.020  1.347
 ZK1  NAP  HNAP  single    0.860  0.020  1.020
 ZK1  NAX  CAR   single    1.418  0.020  1.418
 ZK1  CAS  CAR   aromatic  1.396  0.020  1.396
 ZK1  CAZ  CAS   single    1.497  0.020  1.497
 ZK1  CAT  CAU   single    1.520  0.020  1.520
 ZK1  NAY  CAU   single    1.356  0.020  1.356
 ZK1  CAV  CAW   aromatic  1.397  0.020  1.397
 ZK1  CAW  NAY   single    1.388  0.020  1.388

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
 ZK1  HAI   CAI  CAW  119.66  3.000
 ZK1  HAI   CAI  CAR  118.91  3.000
 ZK1  CAW   CAI  CAR  121.23  3.000
 ZK1  HAJ   CAJ  CAV  118.31  3.000
 ZK1  HAJ   CAJ  CAS  121.41  3.000
 ZK1  CAV   CAJ  CAS  120.28  3.000
 ZK1  HAKA  CAK  HAK  108.13  3.000
 ZK1  HAKA  CAK  OAQ  110.48  3.000
 ZK1  HAK   CAK  OAQ  107.44  3.000
 ZK1  HAKA  CAK  CAM  109.13  3.000
 ZK1  HAK   CAK  CAM  110.03  3.000
 ZK1  OAQ   CAK  CAM  111.56  3.000
 ZK1  HALA  CAL  HAL  108.01  3.000
 ZK1  HALA  CAL  OAQ  107.42  3.000
 ZK1  HAL   CAL  OAQ  110.40  3.000
 ZK1  HALA  CAL  CAN  109.98  3.000
 ZK1  HAL   CAL  CAN  109.28  3.000
 ZK1  OAQ   CAL  CAN  111.67  3.000
 ZK1  HAMA  CAM  HAM  107.32  3.000
 ZK1  HAMA  CAM  NAX  112.47  3.000
 ZK1  HAM   CAM  NAX  109.39  3.000
 ZK1  HAMA  CAM  CAK  109.46  3.000
 ZK1  HAM   CAM  CAK  109.08  3.000
 ZK1  NAX   CAM  CAK  109.06  3.000
 ZK1  HANA  CAN  HAN  107.41  3.000
 ZK1  HANA  CAN  NAX  109.25  3.000
 ZK1  HAN   CAN  NAX  111.96  3.000
 ZK1  HANA  CAN  CAL  108.81  3.000
 ZK1  HAN   CAN  CAL  110.28  3.000
 ZK1  NAX   CAN  CAL  109.07  3.000
 ZK1  HAOA  CAO  HAO  106.73  3.000
 ZK1  HAOA  CAO  PBA  111.85  3.000
 ZK1  HAO   CAO  PBA  108.39  3.000
 ZK1  HAOA  CAO  NAY  107.77  3.000
 ZK1  HAO   CAO  NAY  106.45  3.000
 ZK1  PBA   CAO  NAY  115.20  3.000
 ZK1  HNAP  NAP  CAV  118.45  3.000
 ZK1  HNAP  NAP  CAT  117.30  3.000
 ZK1  CAV   NAP  CAT  124.18  3.000
 ZK1  CAL   OAQ  CAK  111.01  3.000
 ZK1  NAX   CAR  CAS  119.46  3.000
 ZK1  CAS   CAR  CAI  119.65  3.000
 ZK1  NAX   CAR  CAI  120.86  3.000
 ZK1  CAZ   CAS  CAR  119.91  3.000
 ZK1  CAZ   CAS  CAJ  120.43  3.000
 ZK1  CAR   CAS  CAJ  119.65  3.000
 ZK1  CAU   CAT  NAP  116.38  3.000
 ZK1  CAU   CAT  OAA  119.98  3.000
 ZK1  NAP   CAT  OAA  123.62  3.000
 ZK1  NAY   CAU  CAT  118.01  3.000
 ZK1  NAY   CAU  OAB  124.09  3.000
 ZK1  CAT   CAU  OAB  117.81  3.000
 ZK1  CAW   CAV  NAP  118.88  3.000
 ZK1  CAW   CAV  CAJ  120.70  3.000
 ZK1  NAP   CAV  CAJ  120.42  3.000
 ZK1  NAY   CAW  CAV  119.80  3.000
 ZK1  NAY   CAW  CAI  121.78  3.000
 ZK1  CAV   CAW  CAI  118.41  3.000
 ZK1  CAR   NAX  CAN  112.98  3.000
 ZK1  CAR   NAX  CAM  114.19  3.000
 ZK1  CAN   NAX  CAM  111.06  3.000
 ZK1  CAW   NAY  CAU  122.01  3.000
 ZK1  CAW   NAY  CAO  119.88  3.000
 ZK1  CAU   NAY  CAO  118.01  3.000
 ZK1  CAO   PBA  OAE  103.88  3.000
 ZK1  CAO   PBA  OAD  102.64  3.000
 ZK1  OAE   PBA  OAD  115.26  3.000
 ZK1  CAO   PBA  OAC  105.64  3.000
 ZK1  OAE   PBA  OAC  114.62  3.000
 ZK1  OAD   PBA  OAC  113.03  3.000
 ZK1  CAS   CAZ  FAH  112.76  3.000
 ZK1  CAS   CAZ  FAG  112.42  3.000
 ZK1  FAH   CAZ  FAG  107.11  3.000
 ZK1  CAS   CAZ  FAF  111.76  3.000
 ZK1  FAH   CAZ  FAF  106.18  3.000
 ZK1  FAG   CAZ  FAF  106.15  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
 ZK1  CONST_01  CAJ   CAS  CAR  CAI    0.00   0.0  0
 ZK1  CONST_02  CAJ   CAV  CAW  CAI    0.00   0.0  0
 ZK1  CONST_03  CAV   CAW  CAI  CAR    0.00   0.0  0
 ZK1  CONST_04  CAV   CAJ  CAS  CAR    0.00   0.0  0
 ZK1  CONST_05  CAW   CAV  CAJ  CAS    0.00   0.0  0
 ZK1  CONST_06  CAW   CAI  CAR  CAS    0.00   0.0  0
 ZK1  CONST_07  NAX   CAR  CAS  CAJ  180.00   0.0  0
 ZK1  CONST_08  NAX   CAR  CAI  CAW  180.00   0.0  0
 ZK1  CONST_09  CAW   NAY  CAU  CAT    0.00   0.0  0
 ZK1  CONST_10  CAV   NAP  CAT  CAU    0.00   0.0  0
 ZK1  CONST_11  CAZ   CAS  CAR  CAI  180.00   0.0  0
 ZK1  CONST_12  CAZ   CAS  CAJ  CAV  180.00   0.0  0
 ZK1  CONST_13  CAZ   CAS  CAR  NAX    0.00   0.0  0
 ZK1  CONST_14  CAV   NAP  CAT  OAA  180.00   0.0  0
 ZK1  CONST_15  CAW   NAY  CAU  OAB  180.00   0.0  0
 ZK1  CONST_16  CAT   CAU  NAY  CAO  180.00   0.0  0
 ZK1  CONST_17  HAJ   CAJ  CAV  NAP    0.00   0.0  0
 ZK1  CONST_18  HAI   CAI  CAR  CAS  180.00   0.0  0
 ZK1  CONST_19  HNAP  NAP  CAT  CAU  180.00   0.0  0
 ZK1  CONST_20  CAO   NAY  CAU  OAB    0.00   0.0  0
 ZK1  Var_01    CAM   NAX  CAR  CAI   62.01  30.0  2
 ZK1  Var_02    CAN   CAL  OAQ  CAK   57.97  30.0  1
 ZK1  Var_03    CAM   CAK  OAQ  CAL  -58.12  30.0  1
 ZK1  Var_04    NAX   CAM  CAK  OAQ   57.16  30.0  1
 ZK1  Var_05    NAX   CAN  CAL  OAQ  -56.74  30.0  1
 ZK1  Var_06    CAJ   CAS  CAZ  FAF   -2.10  30.0  2
 ZK1  Var_07    PBA   CAO  NAY  CAU  -97.79  30.0  3
 ZK1  Var_08    NAY   CAO  PBA  OAC  -92.17  30.0  3

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
 ZK1  plan-1  OAA   0.020
 ZK1  plan-1  OAB   0.020
 ZK1  plan-1  CAI   0.020
 ZK1  plan-1  CAJ   0.020
 ZK1  plan-1  CAO   0.020
 ZK1  plan-1  NAP   0.020
 ZK1  plan-1  CAR   0.020
 ZK1  plan-1  CAS   0.020
 ZK1  plan-1  CAT   0.020
 ZK1  plan-1  CAU   0.020
 ZK1  plan-1  CAV   0.020
 ZK1  plan-1  CAW   0.020
 ZK1  plan-1  NAX   0.020
 ZK1  plan-1  NAY   0.020
 ZK1  plan-1  HAI   0.020
 ZK1  plan-1  HAJ   0.020
 ZK1  plan-1  HNAP  0.020
 ZK1  plan-1  CAZ   0.020

