# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 24 03:12:29 2021
#   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  42  27  .  2021-08-25  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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  -0.427   4.0684  53.0512  -34.9771
 ZK1  OAB   O  O     0  -0.431   4.9900  50.4855  -35.0254
 ZK1  OAC   O  O     0  -0.692   6.1154  49.3494  -38.1929
 ZK1  OAD   O  OH1   0  -0.739   8.0981  47.8116  -37.3871
 ZK1  OAE   O  OH1   0  -0.739   5.8994  47.5927  -36.2706
 ZK1  FAF   F  F     0  -0.308   9.4864  54.8034  -40.5330
 ZK1  FAG   F  F     0  -0.307   8.8264  56.2857  -39.1315
 ZK1  FAH   F  F     0  -0.307  10.7146  55.3132  -38.8368
 ZK1  CAI   C  CR16  0  -0.361   8.6639  51.7957  -37.5914
 ZK1  CAJ   C  CR16  0  -0.402   7.6247  54.3555  -37.6966
 ZK1  CAK   C  CH2   0  -0.189  11.4156  51.5217  -41.1507
 ZK1  CAL   C  CH2   0  -0.189  12.7856  51.9257  -39.3112
 ZK1  CAM   C  CH2   0  -0.311  10.1725  51.5809  -40.2834
 ZK1  CAN   C  CH2   0  -0.312  11.5874  51.9870  -38.3827
 ZK1  CAO   C  CH2   0  -0.654   7.4515  49.8478  -35.8279
 ZK1  NAP   N  NR16  0  -0.731   5.8450  53.6877  -36.2285
 ZK1  OAQ   O  O2    0  -0.485  12.5391  51.0856  -40.4172
 ZK1  CAR   C  CR6   0   0.343   9.2915  52.7551  -38.3725
 ZK1  CAS   C  CR6   0  -0.284   8.7693  54.0492  -38.4124
 ZK1  CAT   C  CR6   0   0.451   5.0999  52.7900  -35.5534
 ZK1  CAU   C  CR6   0   0.434   5.6423  51.3725  -35.5296
 ZK1  CAV   C  CR66  0   0.389   7.0006  53.3876  -36.9256
 ZK1  CAW   C  CR66  0   0.415   7.5310  52.0992  -36.8461
 ZK1  NAX   N  NT    0  -0.528  10.4357  52.4476  -39.1430
 ZK1  NAY   N  NR6   0  -0.573   6.8911  51.1671  -36.0319
 ZK1  PBA   P  P     0   1.371   6.7881  48.6662  -37.0652
 ZK1  HOAD  H  HOH1  0   0.502   7.9974  47.1539  -38.0894
 ZK1  HOAE  H  HOH1  0   0.494   5.0196  47.9126  -36.0288
 ZK1  HAI   H  HCR6  0   0.266   9.0759  50.7965  -37.5887
 ZK1  HAJ   H  HCR6  0   0.297   7.1943  55.3477  -37.7215
 ZK1  HAK   H  HCH2  0   0.240  11.2669  50.8166  -41.9696
 ZK1  HAKA  H  HCH2  0   0.205  11.5987  52.5150  -41.5832
 ZK1  HAL   H  HCH2  0   0.240  13.6503  51.5231  -38.7822
 ZK1  HALA  H  HCH2  0   0.205  13.0312  52.9425  -39.6467
 ZK1  HAM   H  HCH2  0   0.254   9.3461  51.9867  -40.8684
 ZK1  HAMA  H  HCH2  0   0.209   9.8887  50.5631  -39.9721
 ZK1  HAN   H  HCH2  0   0.210  11.4247  50.9966  -37.9294
 ZK1  HANA  H  HCH2  0   0.254  11.7953  52.6896  -37.5741
 ZK1  HAO   H  HCH2  0   0.345   7.2166  49.5055  -34.8212
 ZK1  HAOA  H  HCH2  0   0.330   8.5363  49.8967  -35.8834
 ZK1  HNAP  H  HNR6  0   0.433   5.5046  54.6410  -36.2557
 ZK1  CAZ   C  CT    0   1.082   9.4532  55.1044  -39.2298

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    1.210  0.020  1.210
 ZK1  CAU  OAB   double    1.211  0.020  1.211
 ZK1  OAC  PBA   double    1.480  0.020  1.480
 ZK1  OAD  PBA   single    1.597  0.020  1.597
 ZK1  OAD  HOAD  single    0.850  0.020  0.980
 ZK1  PBA  OAE   single    1.604  0.020  1.604
 ZK1  OAE  HOAE  single    0.850  0.020  0.980
 ZK1  FAF  CAZ   single    1.338  0.020  1.338
 ZK1  CAZ  FAG   single    1.341  0.020  1.341
 ZK1  CAZ  FAH   single    1.338  0.020  1.338
 ZK1  CAR  CAI   aromatic  1.387  0.020  1.387
 ZK1  CAI  CAW   aromatic  1.390  0.020  1.390
 ZK1  CAI  HAI   single    0.930  0.020  1.080
 ZK1  CAS  CAJ   aromatic  1.384  0.020  1.384
 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    1.517  0.020  1.517
 ZK1  CAL  HAL   single    0.970  0.020  1.090
 ZK1  CAL  HALA  single    0.970  0.020  1.090
 ZK1  CAM  NAX   single    1.456  0.020  1.456
 ZK1  CAM  HAM   single    0.970  0.020  1.090
 ZK1  CAM  HAMA  single    0.970  0.020  1.090
 ZK1  NAX  CAN   single    1.455  0.020  1.455
 ZK1  CAN  HAN   single    0.970  0.020  1.090
 ZK1  CAN  HANA  single    0.970  0.020  1.090
 ZK1  PBA  CAO   single    1.835  0.020  1.835
 ZK1  NAY  CAO   single    1.448  0.020  1.448
 ZK1  CAO  HAO   single    0.970  0.020  1.090
 ZK1  CAO  HAOA  single    0.970  0.020  1.090
 ZK1  CAV  NAP   single    1.383  0.020  1.383
 ZK1  NAP  CAT   single    1.348  0.020  1.348
 ZK1  NAP  HNAP  single    0.860  0.020  1.020
 ZK1  NAX  CAR   single    1.413  0.020  1.413
 ZK1  CAS  CAR   aromatic  1.396  0.020  1.396
 ZK1  CAZ  CAS   single    1.500  0.020  1.500
 ZK1  CAT  CAU   single    1.518  0.020  1.518
 ZK1  NAY  CAU   single    1.362  0.020  1.362
 ZK1  CAV  CAW   aromatic  1.396  0.020  1.396
 ZK1  CAW  NAY   single    1.393  0.020  1.393

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  HOAD  OAD  PBA  115.14  3.000
 ZK1  HOAE  OAE  PBA  113.99  3.000
 ZK1  HAI   CAI  CAW  120.76  3.000
 ZK1  HAI   CAI  CAR  117.93  3.000
 ZK1  CAW   CAI  CAR  121.31  3.000
 ZK1  HAJ   CAJ  CAV  118.31  3.000
 ZK1  HAJ   CAJ  CAS  121.33  3.000
 ZK1  CAV   CAJ  CAS  120.36  3.000
 ZK1  HAKA  CAK  HAK  108.16  3.000
 ZK1  HAKA  CAK  OAQ  110.58  3.000
 ZK1  HAK   CAK  OAQ  107.40  3.000
 ZK1  HAKA  CAK  CAM  109.05  3.000
 ZK1  HAK   CAK  CAM  110.04  3.000
 ZK1  OAQ   CAK  CAM  111.55  3.000
 ZK1  HALA  CAL  HAL  108.21  3.000
 ZK1  HALA  CAL  OAQ  110.54  3.000
 ZK1  HAL   CAL  OAQ  107.39  3.000
 ZK1  HALA  CAL  CAN  109.03  3.000
 ZK1  HAL   CAL  CAN  110.13  3.000
 ZK1  OAQ   CAL  CAN  111.46  3.000
 ZK1  HAMA  CAM  HAM  107.46  3.000
 ZK1  HAMA  CAM  NAX  112.03  3.000
 ZK1  HAM   CAM  NAX  109.60  3.000
 ZK1  HAMA  CAM  CAK  109.68  3.000
 ZK1  HAM   CAM  CAK  109.19  3.000
 ZK1  NAX   CAM  CAK  108.84  3.000
 ZK1  HANA  CAN  HAN  107.59  3.000
 ZK1  HANA  CAN  NAX  109.52  3.000
 ZK1  HAN   CAN  NAX  112.51  3.000
 ZK1  HANA  CAN  CAL  109.21  3.000
 ZK1  HAN   CAN  CAL  109.41  3.000
 ZK1  NAX   CAN  CAL  108.55  3.000
 ZK1  HAOA  CAO  HAO  106.05  3.000
 ZK1  HAOA  CAO  PBA  110.81  3.000
 ZK1  HAO   CAO  PBA  110.06  3.000
 ZK1  HAOA  CAO  NAY  109.76  3.000
 ZK1  HAO   CAO  NAY  109.47  3.000
 ZK1  PBA   CAO  NAY  110.60  3.000
 ZK1  HNAP  NAP  CAV  118.15  3.000
 ZK1  HNAP  NAP  CAT  117.04  3.000
 ZK1  CAV   NAP  CAT  124.75  3.000
 ZK1  CAL   OAQ  CAK  111.26  3.000
 ZK1  NAX   CAR  CAS  119.27  3.000
 ZK1  CAS   CAR  CAI  119.21  3.000
 ZK1  NAX   CAR  CAI  121.51  3.000
 ZK1  CAZ   CAS  CAR  119.81  3.000
 ZK1  CAZ   CAS  CAJ  120.21  3.000
 ZK1  CAR   CAS  CAJ  119.98  3.000
 ZK1  CAU   CAT  NAP  115.61  3.000
 ZK1  CAU   CAT  OAA  119.91  3.000
 ZK1  NAP   CAT  OAA  124.47  3.000
 ZK1  NAY   CAU  CAT  117.57  3.000
 ZK1  NAY   CAU  OAB  122.49  3.000
 ZK1  CAT   CAU  OAB  119.87  3.000
 ZK1  CAW   CAV  NAP  119.30  3.000
 ZK1  CAW   CAV  CAJ  120.35  3.000
 ZK1  NAP   CAV  CAJ  120.35  3.000
 ZK1  NAY   CAW  CAV  118.45  3.000
 ZK1  NAY   CAW  CAI  122.80  3.000
 ZK1  CAV   CAW  CAI  118.75  3.000
 ZK1  CAR   NAX  CAN  115.15  3.000
 ZK1  CAR   NAX  CAM  114.21  3.000
 ZK1  CAN   NAX  CAM  111.33  3.000
 ZK1  CAW   NAY  CAU  122.40  3.000
 ZK1  CAW   NAY  CAO  120.95  3.000
 ZK1  CAU   NAY  CAO  116.13  3.000
 ZK1  CAO   PBA  OAE  107.29  3.000
 ZK1  CAO   PBA  OAD  100.60  3.000
 ZK1  OAE   PBA  OAD  101.31  3.000
 ZK1  CAO   PBA  OAC  112.38  3.000
 ZK1  OAE   PBA  OAC  115.75  3.000
 ZK1  OAD   PBA  OAC  117.79  3.000
 ZK1  CAS   CAZ  FAH  112.32  3.000
 ZK1  CAS   CAZ  FAG  111.52  3.000
 ZK1  FAH   CAZ  FAG  106.37  3.000
 ZK1  CAS   CAZ  FAF  112.57  3.000
 ZK1  FAH   CAZ  FAF  107.33  3.000
 ZK1  FAG   CAZ  FAF  106.33  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_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    69.93  30.0  2
 ZK1  Var_02    CAN   CAL  OAQ  CAK    58.29  30.0  1
 ZK1  Var_03    CAM   CAK  OAQ  CAL   -57.83  30.0  1
 ZK1  Var_04    NAX   CAM  CAK  OAQ    56.52  30.0  1
 ZK1  Var_05    NAX   CAN  CAL  OAQ   -57.36  30.0  1
 ZK1  Var_06    CAJ   CAS  CAZ  FAF  -118.50  30.0  2
 ZK1  Var_07    PBA   CAO  NAY  CAU    80.36  30.0  3
 ZK1  Var_08    NAY   CAO  PBA  OAC    14.54  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

