# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 08:43:59 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: (4-nitrophenoxy)-phenyl-phosphinic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[P](=O)(Oc1ccc(cc1)[N+]([O-])=O)c2ccccc2
#
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
 6QV  6QV  '(4-nitrophenoxy)-phenyl-phosphinic acid'  ligand  29  19  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6QV
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
 6QV  CAH  C  CR16   0  -0.306  -1.4611   1.1646   0.3554
 6QV  CAJ  C  CR16   0  -0.262  -2.8405   1.2256   0.4193
 6QV  CAP  C  CR6    0   0.251  -3.5913   0.2720  -0.2545
 6QV  NAR  N  N      1   0.331  -5.0415   0.3329  -0.1859
 6QV  OAC  O  O     -1  -0.378  -5.6738  -0.5117  -0.7753
 6QV  OAA  O  O      0  -0.378  -5.5434   1.2246   0.4570
 6QV  CAK  C  CR16   0  -0.260  -2.9907  -0.7359  -0.9952
 6QV  CAI  C  CR16   0  -0.318  -1.6106  -0.7921  -1.0576
 6QV  CAO  C  CR6    0   0.397  -0.8551   0.1593  -0.3863
 6QV  OAN  O  O2     0  -0.620   0.5082   0.1165  -0.4927
 6QV  PAS  P  P      0   1.377   1.4140  -0.5495   0.6907
 6QV  OAD  O  O      0  -0.670   0.9948  -0.1495   2.0497
 6QV  OAB  O  OH1    0  -0.727   1.2688  -2.1306   0.5111
 6QV  CAQ  C  CR6    0  -0.254   3.0512  -0.0770   0.1565
 6QV  CAL  C  CR16   0  -0.270   4.1073  -0.9771   0.2899
 6QV  CAF  C  CR16   0  -0.233   5.3964  -0.5851  -0.0402
 6QV  CAE  C  CR16   0  -0.248   5.6352   0.7022  -0.5002
 6QV  CAG  C  CR16   0  -0.235   4.5849   1.6024  -0.6303
 6QV  CAM  C  CR16   0  -0.262   3.2948   1.2186  -0.3004
 6QV  H1   H  HCR6   0   0.295  -0.8630   1.9062   0.8662
 6QV  H2   H  HCR6   0   0.305  -3.3130   2.0107   0.9907
 6QV  H3   H  HCR6   0   0.306  -3.5782  -1.4761  -1.5179
 6QV  H4   H  HCR6   0   0.293  -1.1252  -1.5667  -1.6357
 6QV  H5   H  HOH1   0   0.501   1.5172  -2.4912  -0.3514
 6QV  H6   H  HCR6   0   0.276   3.9367  -1.9843   0.6481
 6QV  H7   H  HCR6   0   0.271   6.2127  -1.2871   0.0625
 6QV  H8   H  HCR6   0   0.273   6.6411   1.0065  -0.7573
 6QV  H9   H  HCR6   0   0.271   4.7713   2.6059  -0.9886
 6QV  H10  H  HCR6   0   0.274   2.4876   1.9318  -0.4052

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
 6QV  CAG  CAE  aromatic  1.389  0.020  1.389
 6QV  CAG  CAM  aromatic  1.386  0.020  1.386
 6QV  OAC  NAR  single    1.209  0.020  1.209
 6QV  CAE  CAF  aromatic  1.388  0.020  1.388
 6QV  CAM  CAQ  aromatic  1.395  0.020  1.395
 6QV  NAR  OAA  double    1.208  0.020  1.208
 6QV  NAR  CAP  single    1.453  0.020  1.453
 6QV  CAJ  CAP  aromatic  1.388  0.020  1.388
 6QV  CAJ  CAH  aromatic  1.382  0.020  1.382
 6QV  CAP  CAK  aromatic  1.388  0.020  1.388
 6QV  CAF  CAL  aromatic  1.387  0.020  1.387
 6QV  CAQ  CAL  aromatic  1.394  0.020  1.394
 6QV  CAQ  PAS  single    1.786  0.020  1.786
 6QV  OAD  PAS  double    1.477  0.020  1.477
 6QV  CAH  CAO  aromatic  1.388  0.020  1.388
 6QV  CAK  CAI  aromatic  1.383  0.020  1.383
 6QV  PAS  OAN  single    1.632  0.020  1.632
 6QV  PAS  OAB  single    1.598  0.020  1.598
 6QV  CAO  CAI  aromatic  1.388  0.020  1.388
 6QV  CAO  OAN  single    1.368  0.020  1.368
 6QV  CAH  H1   single    0.930  0.020  1.080
 6QV  CAJ  H2   single    0.930  0.020  1.080
 6QV  CAK  H3   single    0.930  0.020  1.080
 6QV  CAI  H4   single    0.930  0.020  1.080
 6QV  OAB  H5   single    0.850  0.020  0.980
 6QV  CAL  H6   single    0.930  0.020  1.080
 6QV  CAF  H7   single    0.930  0.020  1.080
 6QV  CAE  H8   single    0.930  0.020  1.080
 6QV  CAG  H9   single    0.930  0.020  1.080
 6QV  CAM  H10  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
 6QV  H1   CAH  CAO  120.50  3.000
 6QV  H1   CAH  CAJ  120.00  3.000
 6QV  CAO  CAH  CAJ  119.49  3.000
 6QV  H2   CAJ  CAP  121.31  3.000
 6QV  H2   CAJ  CAH  119.55  3.000
 6QV  CAP  CAJ  CAH  119.14  3.000
 6QV  CAK  CAP  NAR  119.18  3.000
 6QV  CAK  CAP  CAJ  121.60  3.000
 6QV  NAR  CAP  CAJ  119.22  3.000
 6QV  OAA  NAR  OAC  123.91  3.000
 6QV  OAA  NAR  CAP  118.06  3.000
 6QV  OAC  NAR  CAP  118.03  3.000
 6QV  H3   CAK  CAI  119.56  3.000
 6QV  H3   CAK  CAP  121.38  3.000
 6QV  CAI  CAK  CAP  119.05  3.000
 6QV  H4   CAI  CAO  120.34  3.000
 6QV  H4   CAI  CAK  120.08  3.000
 6QV  CAO  CAI  CAK  119.58  3.000
 6QV  OAN  CAO  CAI  118.90  3.000
 6QV  OAN  CAO  CAH  119.95  3.000
 6QV  CAI  CAO  CAH  121.13  3.000
 6QV  PAS  OAN  CAO  120.62  3.000
 6QV  CAQ  PAS  OAB  108.15  3.000
 6QV  OAB  PAS  OAD  110.22  3.000
 6QV  CAQ  PAS  OAD  117.63  3.000
 6QV  OAB  PAS  OAN  105.77  3.000
 6QV  OAD  PAS  OAN  113.51  3.000
 6QV  CAQ  PAS  OAN  100.60  3.000
 6QV  H5   OAB  PAS  116.48  3.000
 6QV  CAM  CAQ  CAL  119.91  3.000
 6QV  CAL  CAQ  PAS  119.67  3.000
 6QV  CAM  CAQ  PAS  120.25  3.000
 6QV  H6   CAL  CAF  119.22  3.000
 6QV  H6   CAL  CAQ  120.87  3.000
 6QV  CAF  CAL  CAQ  119.92  3.000
 6QV  H7   CAF  CAE  120.24  3.000
 6QV  H7   CAF  CAL  119.69  3.000
 6QV  CAE  CAF  CAL  120.06  3.000
 6QV  H8   CAE  CAG  119.89  3.000
 6QV  H8   CAE  CAF  119.98  3.000
 6QV  CAG  CAE  CAF  120.13  3.000
 6QV  H9   CAG  CAM  119.74  3.000
 6QV  H9   CAG  CAE  120.12  3.000
 6QV  CAM  CAG  CAE  120.14  3.000
 6QV  H10  CAM  CAG  119.26  3.000
 6QV  H10  CAM  CAQ  120.89  3.000
 6QV  CAG  CAM  CAQ  119.84  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
 6QV  CONST_01  CAK  CAP  CAJ  CAH     0.00   0.0  0
 6QV  CONST_02  CAK  CAI  CAO  CAH     0.00   0.0  0
 6QV  CONST_03  CAI  CAK  CAP  CAJ     0.00   0.0  0
 6QV  CONST_04  CAI  CAO  CAH  CAJ     0.00   0.0  0
 6QV  CONST_05  CAO  CAH  CAJ  CAP     0.00   0.0  0
 6QV  CONST_06  CAO  CAI  CAK  CAP     0.00   0.0  0
 6QV  CONST_07  CAE  CAG  CAM  CAQ     0.00   0.0  0
 6QV  CONST_08  CAE  CAF  CAL  CAQ     0.00   0.0  0
 6QV  CONST_09  CAG  CAE  CAF  CAL     0.00   0.0  0
 6QV  CONST_10  CAG  CAM  CAQ  CAL     0.00   0.0  0
 6QV  CONST_11  CAM  CAG  CAE  CAF     0.00   0.0  0
 6QV  CONST_12  CAM  CAQ  CAL  CAF     0.00   0.0  0
 6QV  CONST_13  NAR  CAP  CAJ  CAH   180.00   0.0  0
 6QV  CONST_14  OAN  CAO  CAH  CAJ   180.00   0.0  0
 6QV  CONST_15  CAI  CAK  CAP  NAR   180.00   0.0  0
 6QV  CONST_16  OAN  CAO  CAI  CAK   180.00   0.0  0
 6QV  CONST_17  CAG  CAM  CAQ  PAS   180.00   0.0  0
 6QV  CONST_18  CAF  CAL  CAQ  PAS   180.00   0.0  0
 6QV  CONST_19  H4   CAI  CAO  CAH   180.00   0.0  0
 6QV  CONST_20  H3   CAK  CAP  CAJ   180.00   0.0  0
 6QV  CONST_21  H1   CAH  CAJ  CAP   180.00   0.0  0
 6QV  CONST_22  H2   CAJ  CAP  CAK   180.00   0.0  0
 6QV  CONST_23  H9   CAG  CAM  CAQ   180.00   0.0  0
 6QV  CONST_24  H7   CAF  CAL  CAQ   180.00   0.0  0
 6QV  CONST_25  H8   CAE  CAF  CAL   180.00   0.0  0
 6QV  CONST_26  H10  CAM  CAQ  CAL   180.00   0.0  0
 6QV  CONST_27  H6   CAL  CAF  CAE   180.00   0.0  0
 6QV  CONST_28  OAC  NAR  CAP  CAJ   180.00   0.0  0
 6QV  CONST_29  OAA  NAR  CAP  CAJ     0.00   0.0  0
 6QV  CONST_30  CAK  CAP  NAR  OAC     0.00   0.0  0
 6QV  CONST_31  CAK  CAP  NAR  OAA   180.00   0.0  0
 6QV  Var_01    CAQ  PAS  OAN  CAO  -170.74  30.0  1
 6QV  Var_02    CAM  CAQ  PAS  OAN    43.88  30.0  3

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
 6QV  chir_01  PAS  OAD  OAN  OAB  both

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
 6QV  plan-1  CAH  0.020
 6QV  plan-1  CAJ  0.020
 6QV  plan-1  CAP  0.020
 6QV  plan-1  NAR  0.020
 6QV  plan-1  CAK  0.020
 6QV  plan-1  CAI  0.020
 6QV  plan-1  CAO  0.020
 6QV  plan-1  OAN  0.020
 6QV  plan-1  H1   0.020
 6QV  plan-1  H2   0.020
 6QV  plan-1  H3   0.020
 6QV  plan-1  H4   0.020
 6QV  plan-2  PAS  0.020
 6QV  plan-2  CAQ  0.020
 6QV  plan-2  CAL  0.020
 6QV  plan-2  CAF  0.020
 6QV  plan-2  CAE  0.020
 6QV  plan-2  CAG  0.020
 6QV  plan-2  CAM  0.020
 6QV  plan-2  H6   0.020
 6QV  plan-2  H7   0.020
 6QV  plan-2  H8   0.020
 6QV  plan-2  H9   0.020
 6QV  plan-2  H10  0.020
 6QV  plan-3  CAP  0.020
 6QV  plan-3  NAR  0.020
 6QV  plan-3  OAC  0.020
 6QV  plan-3  OAA  0.020

