# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 01:56:19 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: bis(4-nitrophenyl) hydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[P](=O)(Oc1ccc(cc1)[N+]([O-])=O)Oc2ccc(cc2)[N+]([O-])=O
#
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
 B4N  B4N  'bis(4-nitrophenyl) hydrogen phosphate'  ligand  32  23  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_B4N
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
 B4N  CAG   C  CR16   0  -0.309  -3.2928  -1.1192  -0.7873
 B4N  CAK   C  CR16   0  -0.260  -4.6269  -0.7653  -0.8734
 B4N  CAS   C  CR6    0   0.256  -5.1553   0.1020   0.0717
 B4N  NAU   N  N      1   0.331  -6.5582   0.4757  -0.0148
 B4N  OAD   O  O      0  -0.376  -7.2231  -0.0175  -0.8946
 B4N  OAA   O  O     -1  -0.375  -6.9868   1.2606   0.7975
 B4N  CAL   C  CR16   0  -0.260  -4.3814   0.6189   1.1008
 B4N  CAH   C  CR16   0  -0.302  -3.0482   0.2622   1.1851
 B4N  CAQ   C  CR6    0   0.386  -2.5189  -0.6063   0.2423
 B4N  OAO   O  O2     0  -0.599  -1.2089  -1.0091   0.3452
 B4N  PAW   P  P      0   1.445  -0.0150  -0.0560  -0.1561
 B4N  OAF   O  OH1    0  -0.713   0.0147  -0.1286  -1.7390
 B4N  OAC   O  O      0  -0.654  -0.0279   1.3332   0.3169
 B4N  OAP   O  O2     0  -0.599   1.1675  -1.0012   0.3870
 B4N  CAR   C  CR6    0   0.383   2.4805  -0.6105   0.2736
 B4N  CAI   C  CR16   0  -0.301   3.0116   0.2920   1.1830
 B4N  CAM   C  CR16   0  -0.260   4.3462   0.6403   1.0870
 B4N  CAT   C  CR6    0   0.256   5.1198   0.0804   0.0804
 B4N  NAV   N  N      1   0.331   6.5239   0.4462  -0.0191
 B4N  OAE   O  O      0  -0.376   6.9551   1.2578   0.7650
 B4N  OAB   O  O     -1  -0.376   7.1873  -0.0800  -0.8808
 B4N  CAN   C  CR16   0  -0.259   4.5900  -0.8220  -0.8305
 B4N  CAJ   C  CR16   0  -0.310   3.2544  -1.1672  -0.7331
 B4N  HAG   H  HCR6   0   0.298  -2.8640  -1.8004  -1.5098
 B4N  HAK   H  HCR6   0   0.308  -5.2332  -1.1658  -1.6722
 B4N  HAL   H  HCR6   0   0.308  -4.8009   1.2893   1.8361
 B4N  HAH   H  HCR6   0   0.301  -2.4348   0.6462   1.9882
 B4N  HOAF  H  HOH1   0   0.509   0.0189  -1.0097  -2.1398
 B4N  HAI   H  HCR6   0   0.301   2.3977   0.7099   1.9685
 B4N  HAM   H  HCR6   0   0.308   4.7669   1.3392   1.7945
 B4N  HAN   H  HCR6   0   0.308   5.1968  -1.2555  -1.6113
 B4N  HAJ   H  HCR6   0   0.299   2.8242  -1.8753  -1.4285

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
 B4N  CAG  CAK   aromatic  1.383  0.020  1.383
 B4N  CAG  CAQ   aromatic  1.386  0.020  1.386
 B4N  CAK  CAS   aromatic  1.387  0.020  1.387
 B4N  CAS  NAU   single    1.454  0.020  1.454
 B4N  CAS  CAL   aromatic  1.387  0.020  1.387
 B4N  NAU  OAD   double    1.208  0.020  1.208
 B4N  NAU  OAA   single    1.208  0.020  1.208
 B4N  CAL  CAH   aromatic  1.383  0.020  1.383
 B4N  CAH  CAQ   aromatic  1.387  0.020  1.387
 B4N  CAQ  OAO   single    1.374  0.020  1.374
 B4N  OAO  PAW   single    1.608  0.020  1.608
 B4N  PAW  OAF   single    1.585  0.020  1.585
 B4N  PAW  OAC   double    1.467  0.020  1.467
 B4N  PAW  OAP   single    1.608  0.020  1.608
 B4N  OAP  CAR   single    1.375  0.020  1.375
 B4N  CAR  CAI   aromatic  1.387  0.020  1.387
 B4N  CAR  CAJ   aromatic  1.386  0.020  1.386
 B4N  CAI  CAM   aromatic  1.383  0.020  1.383
 B4N  CAM  CAT   aromatic  1.387  0.020  1.387
 B4N  CAT  NAV   single    1.454  0.020  1.454
 B4N  CAT  CAN   aromatic  1.387  0.020  1.387
 B4N  NAV  OAE   double    1.208  0.020  1.208
 B4N  NAV  OAB   single    1.208  0.020  1.208
 B4N  CAN  CAJ   aromatic  1.383  0.020  1.383
 B4N  CAG  HAG   single    0.930  0.020  1.080
 B4N  CAK  HAK   single    0.930  0.020  1.080
 B4N  CAL  HAL   single    0.930  0.020  1.080
 B4N  CAH  HAH   single    0.930  0.020  1.080
 B4N  OAF  HOAF  single    0.850  0.020  0.980
 B4N  CAI  HAI   single    0.930  0.020  1.080
 B4N  CAM  HAM   single    0.930  0.020  1.080
 B4N  CAN  HAN   single    0.930  0.020  1.080
 B4N  CAJ  HAJ   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
 B4N  HAG   CAG  CAQ  120.51  3.000
 B4N  HAG   CAG  CAK  120.14  3.000
 B4N  CAQ   CAG  CAK  119.34  3.000
 B4N  HAK   CAK  CAS  121.47  3.000
 B4N  HAK   CAK  CAG  119.52  3.000
 B4N  CAS   CAK  CAG  119.02  3.000
 B4N  CAL   CAS  NAU  119.11  3.000
 B4N  CAL   CAS  CAK  121.71  3.000
 B4N  NAU   CAS  CAK  119.18  3.000
 B4N  OAA   NAU  OAD  124.03  3.000
 B4N  OAA   NAU  CAS  117.98  3.000
 B4N  OAD   NAU  CAS  117.99  3.000
 B4N  HAL   CAL  CAH  119.55  3.000
 B4N  HAL   CAL  CAS  121.30  3.000
 B4N  CAH   CAL  CAS  119.15  3.000
 B4N  HAH   CAH  CAQ  120.72  3.000
 B4N  HAH   CAH  CAL  120.05  3.000
 B4N  CAQ   CAH  CAL  119.22  3.000
 B4N  OAO   CAQ  CAH  119.76  3.000
 B4N  OAO   CAQ  CAG  118.64  3.000
 B4N  CAH   CAQ  CAG  121.56  3.000
 B4N  PAW   OAO  CAQ  120.71  3.000
 B4N  OAP   PAW  OAC  117.00  3.000
 B4N  OAP   PAW  OAF  107.25  3.000
 B4N  OAC   PAW  OAF  111.43  3.000
 B4N  OAP   PAW  OAO   95.30  3.000
 B4N  OAC   PAW  OAO  117.01  3.000
 B4N  OAF   PAW  OAO  107.35  3.000
 B4N  HOAF  OAF  PAW  117.09  3.000
 B4N  CAR   OAP  PAW  120.49  3.000
 B4N  CAJ   CAR  CAI  121.58  3.000
 B4N  CAJ   CAR  OAP  118.62  3.000
 B4N  CAI   CAR  OAP  119.77  3.000
 B4N  HAI   CAI  CAM  120.08  3.000
 B4N  HAI   CAI  CAR  120.70  3.000
 B4N  CAM   CAI  CAR  119.21  3.000
 B4N  HAM   CAM  CAT  121.29  3.000
 B4N  HAM   CAM  CAI  119.58  3.000
 B4N  CAT   CAM  CAI  119.14  3.000
 B4N  CAN   CAT  NAV  119.17  3.000
 B4N  CAN   CAT  CAM  121.73  3.000
 B4N  NAV   CAT  CAM  119.10  3.000
 B4N  OAB   NAV  OAE  124.03  3.000
 B4N  OAB   NAV  CAT  118.00  3.000
 B4N  OAE   NAV  CAT  117.98  3.000
 B4N  HAN   CAN  CAJ  119.57  3.000
 B4N  HAN   CAN  CAT  121.42  3.000
 B4N  CAJ   CAN  CAT  119.01  3.000
 B4N  HAJ   CAJ  CAN  120.15  3.000
 B4N  HAJ   CAJ  CAR  120.50  3.000
 B4N  CAN   CAJ  CAR  119.34  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
 B4N  CONST_01  CAL  CAS  CAK  CAG    0.00   0.0  0
 B4N  CONST_02  CAL  CAH  CAQ  CAG    0.00   0.0  0
 B4N  CONST_03  CAH  CAQ  CAG  CAK    0.00   0.0  0
 B4N  CONST_04  CAH  CAL  CAS  CAK    0.00   0.0  0
 B4N  CONST_05  CAQ  CAG  CAK  CAS    0.00   0.0  0
 B4N  CONST_06  CAQ  CAH  CAL  CAS    0.00   0.0  0
 B4N  CONST_07  CAT  CAM  CAI  CAR    0.00   0.0  0
 B4N  CONST_08  CAT  CAN  CAJ  CAR    0.00   0.0  0
 B4N  CONST_09  CAN  CAJ  CAR  CAI    0.00   0.0  0
 B4N  CONST_10  CAN  CAT  CAM  CAI    0.00   0.0  0
 B4N  CONST_11  CAJ  CAR  CAI  CAM    0.00   0.0  0
 B4N  CONST_12  CAJ  CAN  CAT  CAM    0.00   0.0  0
 B4N  CONST_13  NAU  CAS  CAK  CAG  180.00   0.0  0
 B4N  CONST_14  OAO  CAQ  CAG  CAK  180.00   0.0  0
 B4N  CONST_15  CAH  CAL  CAS  NAU  180.00   0.0  0
 B4N  CONST_16  OAO  CAQ  CAH  CAL  180.00   0.0  0
 B4N  CONST_17  CAM  CAI  CAR  OAP  180.00   0.0  0
 B4N  CONST_18  CAN  CAJ  CAR  OAP  180.00   0.0  0
 B4N  CONST_19  NAV  CAT  CAM  CAI  180.00   0.0  0
 B4N  CONST_20  CAJ  CAN  CAT  NAV  180.00   0.0  0
 B4N  CONST_21  HAH  CAH  CAQ  CAG  180.00   0.0  0
 B4N  CONST_22  HAL  CAL  CAS  CAK  180.00   0.0  0
 B4N  CONST_23  HAG  CAG  CAK  CAS  180.00   0.0  0
 B4N  CONST_24  HAK  CAK  CAS  CAL  180.00   0.0  0
 B4N  CONST_25  HAM  CAM  CAI  CAR  180.00   0.0  0
 B4N  CONST_26  HAN  CAN  CAJ  CAR  180.00   0.0  0
 B4N  CONST_27  HAJ  CAJ  CAR  CAI  180.00   0.0  0
 B4N  CONST_28  HAI  CAI  CAM  CAT  180.00   0.0  0
 B4N  CONST_29  OAD  NAU  CAS  CAK    0.00   0.0  0
 B4N  CONST_30  OAA  NAU  CAS  CAK  180.00   0.0  0
 B4N  CONST_31  CAL  CAS  NAU  OAD  180.00   0.0  0
 B4N  CONST_32  CAL  CAS  NAU  OAA    0.00   0.0  0
 B4N  CONST_33  OAE  NAV  CAT  CAM    0.00   0.0  0
 B4N  CONST_34  OAB  NAV  CAT  CAM  180.00   0.0  0
 B4N  CONST_35  CAN  CAT  NAV  OAE  180.00   0.0  0
 B4N  CONST_36  CAN  CAT  NAV  OAB    0.00   0.0  0
 B4N  Var_01    CAI  CAR  OAP  PAW   79.88  30.0  2
 B4N  Var_02    OAF  PAW  OAO  CAQ  -76.20  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
 B4N  plan-1  CAG  0.020
 B4N  plan-1  CAK  0.020
 B4N  plan-1  CAS  0.020
 B4N  plan-1  NAU  0.020
 B4N  plan-1  CAL  0.020
 B4N  plan-1  CAH  0.020
 B4N  plan-1  CAQ  0.020
 B4N  plan-1  OAO  0.020
 B4N  plan-1  HAG  0.020
 B4N  plan-1  HAK  0.020
 B4N  plan-1  HAL  0.020
 B4N  plan-1  HAH  0.020
 B4N  plan-2  OAP  0.020
 B4N  plan-2  CAR  0.020
 B4N  plan-2  CAI  0.020
 B4N  plan-2  CAM  0.020
 B4N  plan-2  CAT  0.020
 B4N  plan-2  NAV  0.020
 B4N  plan-2  CAN  0.020
 B4N  plan-2  CAJ  0.020
 B4N  plan-2  HAI  0.020
 B4N  plan-2  HAM  0.020
 B4N  plan-2  HAN  0.020
 B4N  plan-2  HAJ  0.020
 B4N  plan-3  CAS  0.020
 B4N  plan-3  NAU  0.020
 B4N  plan-3  OAD  0.020
 B4N  plan-3  OAA  0.020
 B4N  plan-4  CAT  0.020
 B4N  plan-4  NAV  0.020
 B4N  plan-4  OAE  0.020
 B4N  plan-4  OAB  0.020

