# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 15:24:59 2022
#   Inital geometry file: a 114 line input string
#   Ligand name: (1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[P](O)(=O)[C@@H](CCCc1cccc(Oc2ccccc2)c1)[S](O)(=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
 B65  B65  '(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid'  ligand  41  25  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_B65
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
 B65  CAL   C  CR16   0  -0.300  15.5328  55.3717  40.3316
 B65  CAH   C  CR16   0  -0.251  15.1491  56.1788  41.3935
 B65  CAG   C  CR16   0  -0.256  13.8839  56.0501  41.9532
 B65  CAI   C  CR16   0  -0.251  12.9986  55.1090  41.4458
 B65  CAM   C  CR16   0  -0.309  13.3743  54.2918  40.3869
 B65  CAU   C  CR6    0   0.308  14.6385  54.4334  39.8347
 B65  OAS   O  O2     0  -0.514  14.9808  53.6646  38.7519
 B65  CAV   C  C      0   0.382  15.7963  52.5847  38.9253
 B65  CAO   C  C1     0  -0.389  16.1940  51.9312  37.7646
 B65  CAN   C  C1     0  -0.362  16.2052  52.1216  40.1711
 B65  CAJ   C  C1     0  -0.230  17.0196  50.9984  40.2285
 B65  CAK   C  C1     0  -0.332  17.4183  50.3418  39.0740
 B65  CAT   C  C      0   0.148  17.0037  50.8017  37.8255
 B65  CAQ   C  CH2    0  -0.512  17.4102  50.1039  36.5564
 B65  CAP   C  CH2    0  -0.429  18.4211  50.8798  35.7084
 B65  CAR   C  CH2    0  -0.403  19.7792  51.0301  36.3831
 B65  CAW   C  CH1    0  -0.694  20.8412  51.7127  35.5138
 B65  PAX   P  P      0   1.190  21.3440  50.6285  34.0152
 B65  OAB   O  OP    -1  -0.882  22.6924  51.1410  33.5097
 B65  OAC   O  OP    -1  -0.896  21.3844  49.1971  34.5634
 B65  OAA   O  O      0  -0.896  20.1943  50.8763  33.0252
 B65  SAY   S  S      0   1.396  22.2024  52.2739  36.5675
 B65  OAF   O  OS     0  -0.781  23.0364  53.2002  35.7706
 B65  OAE   O  OS     0  -0.794  22.9427  51.0669  37.0099
 B65  OAD   O  OS    -1  -0.794  21.5805  52.9828  37.7194
 B65  HAL   H  HCR6   0   0.273  16.5162  55.4734  39.8896
 B65  HAH   H  HCR6   0   0.261  15.8425  56.9129  41.7827
 B65  HAG   H  HCR6   0   0.258  13.5881  56.6837  42.7789
 B65  HAI   H  HCR6   0   0.261  12.0106  55.0053  41.8752
 B65  HAM   H  HCR6   0   0.268  12.6885  53.5559  39.9861
 B65  HAO   H  H      0   0.254  15.8563  52.3055  36.8041
 B65  HAN   H  H      0   0.273  15.8978  52.6113  41.0854
 B65  HAJ   H  H      0   0.254  17.3397  50.6313  41.1954
 B65  HAK   H  H      0   0.242  18.0478  49.4629  39.1411
 B65  HAQ   H  HCH2   0   0.232  17.8254  49.1223  36.8000
 B65  HAQA  H  HCH2   0   0.239  16.5165  49.9192  35.9536
 B65  HAP   H  HCH2   0   0.232  18.5376  50.3766  34.7499
 B65  HAPA  H  HCH2   0   0.198  18.0144  51.8713  35.4795
 B65  HAR   H  HCH2   0   0.206  19.6361  51.5869  37.3126
 B65  HARA  H  HCH2   0   0.196  20.1462  50.0400  36.6662
 B65  HAW   H  HCH1   0   0.206  20.4273  52.6507  35.1219

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
 B65  CAL  CAH   aromatic  1.388  0.020  1.388
 B65  CAL  CAU   aromatic  1.388  0.020  1.388
 B65  CAH  CAG   aromatic  1.389  0.020  1.389
 B65  CAG  CAI   aromatic  1.388  0.020  1.388
 B65  CAI  CAM   aromatic  1.389  0.020  1.389
 B65  CAM  CAU   aromatic  1.387  0.020  1.387
 B65  CAU  OAS   single    1.371  0.020  1.371
 B65  OAS  CAV   single    1.364  0.020  1.364
 B65  CAV  CAO   aromatic  1.390  0.020  1.390
 B65  CAV  CAN   aromatic  1.391  0.020  1.391
 B65  CAO  CAT   aromatic  1.391  0.020  1.391
 B65  CAN  CAJ   aromatic  1.389  0.020  1.389
 B65  CAJ  CAK   aromatic  1.387  0.020  1.387
 B65  CAK  CAT   aromatic  1.394  0.020  1.394
 B65  CAT  CAQ   single    1.504  0.020  1.504
 B65  CAQ  CAP   single    1.531  0.020  1.531
 B65  CAP  CAR   single    1.524  0.020  1.524
 B65  CAR  CAW   single    1.533  0.020  1.533
 B65  CAW  PAX   single    1.917  0.020  1.917
 B65  CAW  SAY   single    1.811  0.020  1.811
 B65  PAX  OAB   deloc     1.529  0.020  1.529
 B65  PAX  OAC   deloc     1.533  0.020  1.533
 B65  PAX  OAA   deloc     1.537  0.020  1.537
 B65  SAY  OAF   deloc     1.479  0.020  1.479
 B65  SAY  OAE   deloc     1.484  0.020  1.484
 B65  SAY  OAD   deloc     1.489  0.020  1.489
 B65  CAL  HAL   single    0.930  0.020  1.080
 B65  CAH  HAH   single    0.930  0.020  1.080
 B65  CAG  HAG   single    0.930  0.020  1.080
 B65  CAI  HAI   single    0.930  0.020  1.080
 B65  CAM  HAM   single    0.930  0.020  1.080
 B65  CAO  HAO   single    0.930  0.020  1.080
 B65  CAN  HAN   single    0.930  0.020  1.080
 B65  CAJ  HAJ   single    0.930  0.020  1.080
 B65  CAK  HAK   single    0.930  0.020  1.080
 B65  CAQ  HAQ   single    0.970  0.020  1.090
 B65  CAQ  HAQA  single    0.970  0.020  1.090
 B65  CAP  HAP   single    0.970  0.020  1.090
 B65  CAP  HAPA  single    0.970  0.020  1.090
 B65  CAR  HAR   single    0.970  0.020  1.090
 B65  CAR  HARA  single    0.970  0.020  1.090
 B65  CAW  HAW   single    0.970  0.020  1.090

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
 B65  HAL   CAL  CAU  120.15  3.000
 B65  HAL   CAL  CAH  120.58  3.000
 B65  CAU   CAL  CAH  119.27  3.000
 B65  HAH   CAH  CAG  120.08  3.000
 B65  HAH   CAH  CAL  119.51  3.000
 B65  CAG   CAH  CAL  120.40  3.000
 B65  HAG   CAG  CAI  120.10  3.000
 B65  HAG   CAG  CAH  120.14  3.000
 B65  CAI   CAG  CAH  119.75  3.000
 B65  HAI   CAI  CAM  119.53  3.000
 B65  HAI   CAI  CAG  120.14  3.000
 B65  CAM   CAI  CAG  120.33  3.000
 B65  HAM   CAM  CAU  119.95  3.000
 B65  HAM   CAM  CAI  120.71  3.000
 B65  CAU   CAM  CAI  119.34  3.000
 B65  OAS   CAU  CAM  118.99  3.000
 B65  OAS   CAU  CAL  120.05  3.000
 B65  CAM   CAU  CAL  120.91  3.000
 B65  CAV   OAS  CAU  119.51  3.000
 B65  CAN   CAV  CAO  120.49  3.000
 B65  CAN   CAV  OAS  123.59  3.000
 B65  CAO   CAV  OAS  115.91  3.000
 B65  HAO   CAO  CAT  120.01  3.000
 B65  HAO   CAO  CAV  119.21  3.000
 B65  CAT   CAO  CAV  120.78  3.000
 B65  HAN   CAN  CAJ  119.87  3.000
 B65  HAN   CAN  CAV  121.52  3.000
 B65  CAJ   CAN  CAV  118.61  3.000
 B65  HAJ   CAJ  CAK  119.87  3.000
 B65  HAJ   CAJ  CAN  118.98  3.000
 B65  CAK   CAJ  CAN  121.14  3.000
 B65  HAK   CAK  CAT  119.75  3.000
 B65  HAK   CAK  CAJ  119.98  3.000
 B65  CAT   CAK  CAJ  120.27  3.000
 B65  CAQ   CAT  CAK  121.49  3.000
 B65  CAQ   CAT  CAO  119.81  3.000
 B65  CAK   CAT  CAO  118.71  3.000
 B65  HAQA  CAQ  HAQ  106.35  3.000
 B65  HAQA  CAQ  CAP  108.66  3.000
 B65  HAQ   CAQ  CAP  109.13  3.000
 B65  HAQA  CAQ  CAT  108.81  3.000
 B65  HAQ   CAQ  CAT  109.34  3.000
 B65  CAP   CAQ  CAT  114.25  3.000
 B65  HAPA  CAP  HAP  105.90  3.000
 B65  HAPA  CAP  CAR  109.52  3.000
 B65  HAP   CAP  CAR  109.87  3.000
 B65  HAPA  CAP  CAQ  109.22  3.000
 B65  HAP   CAP  CAQ  108.91  3.000
 B65  CAR   CAP  CAQ  113.16  3.000
 B65  HARA  CAR  HAR  106.56  3.000
 B65  HARA  CAR  CAW  108.52  3.000
 B65  HAR   CAR  CAW  110.26  3.000
 B65  HARA  CAR  CAP  108.94  3.000
 B65  HAR   CAR  CAP  108.06  3.000
 B65  CAW   CAR  CAP  114.22  3.000
 B65  HAW   CAW  SAY  103.08  3.000
 B65  HAW   CAW  PAX  107.65  3.000
 B65  SAY   CAW  PAX  115.67  3.000
 B65  HAW   CAW  CAR  108.77  3.000
 B65  SAY   CAW  CAR  109.20  3.000
 B65  PAX   CAW  CAR  111.92  3.000
 B65  OAA   PAX  OAC  113.61  3.000
 B65  OAA   PAX  OAB  113.12  3.000
 B65  OAC   PAX  OAB  114.08  3.000
 B65  OAA   PAX  CAW  102.48  3.000
 B65  OAC   PAX  CAW  104.80  3.000
 B65  OAB   PAX  CAW  107.48  3.000
 B65  OAD   SAY  OAE  111.42  3.000
 B65  OAD   SAY  OAF  110.74  3.000
 B65  OAE   SAY  OAF  112.87  3.000
 B65  OAD   SAY  CAW  106.49  3.000
 B65  OAE   SAY  CAW  107.25  3.000
 B65  OAF   SAY  CAW  107.72  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
 B65  CONST_01  CAI  CAG  CAH  CAL     0.00   0.0  0
 B65  CONST_02  CAI  CAM  CAU  CAL     0.00   0.0  0
 B65  CONST_03  CAM  CAU  CAL  CAH     0.00   0.0  0
 B65  CONST_04  CAM  CAI  CAG  CAH     0.00   0.0  0
 B65  CONST_05  CAU  CAL  CAH  CAG     0.00   0.0  0
 B65  CONST_06  CAU  CAM  CAI  CAG     0.00   0.0  0
 B65  CONST_07  CAK  CAT  CAO  CAV     0.00   0.0  0
 B65  CONST_08  CAK  CAJ  CAN  CAV     0.00   0.0  0
 B65  CONST_09  CAJ  CAN  CAV  CAO     0.00   0.0  0
 B65  CONST_10  CAJ  CAK  CAT  CAO     0.00   0.0  0
 B65  CONST_11  CAT  CAO  CAV  CAN     0.00   0.0  0
 B65  CONST_12  CAT  CAK  CAJ  CAN     0.00   0.0  0
 B65  CONST_13  OAS  CAU  CAL  CAH   180.00   0.0  0
 B65  CONST_14  OAS  CAU  CAM  CAI   180.00   0.0  0
 B65  CONST_15  CAT  CAO  CAV  OAS   180.00   0.0  0
 B65  CONST_16  CAJ  CAN  CAV  OAS   180.00   0.0  0
 B65  CONST_17  CAQ  CAT  CAO  CAV   180.00   0.0  0
 B65  CONST_18  CAQ  CAT  CAK  CAJ   180.00   0.0  0
 B65  CONST_19  HAG  CAG  CAH  CAL   180.00   0.0  0
 B65  CONST_20  HAM  CAM  CAU  CAL   180.00   0.0  0
 B65  CONST_21  HAI  CAI  CAG  CAH   180.00   0.0  0
 B65  CONST_22  HAL  CAL  CAH  CAG   180.00   0.0  0
 B65  CONST_23  HAH  CAH  CAG  CAI   180.00   0.0  0
 B65  CONST_24  HAJ  CAJ  CAN  CAV   180.00   0.0  0
 B65  CONST_25  HAN  CAN  CAV  CAO   180.00   0.0  0
 B65  CONST_26  HAK  CAK  CAT  CAO   180.00   0.0  0
 B65  CONST_27  HAO  CAO  CAV  CAN   180.00   0.0  0
 B65  Var_01    CAO  CAV  OAS  CAU  -174.33  30.0  2
 B65  Var_02    CAP  CAQ  CAT  CAO    71.15  30.0  2
 B65  Var_03    CAR  CAP  CAQ  CAT    66.08  30.0  3
 B65  Var_04    CAW  CAR  CAP  CAQ   175.72  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
 B65  chir_01  CAW  CAR  PAX  SAY  positiv

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
 B65  plan-1  CAL  0.020
 B65  plan-1  CAH  0.020
 B65  plan-1  CAG  0.020
 B65  plan-1  CAI  0.020
 B65  plan-1  CAM  0.020
 B65  plan-1  CAU  0.020
 B65  plan-1  OAS  0.020
 B65  plan-1  HAL  0.020
 B65  plan-1  HAH  0.020
 B65  plan-1  HAG  0.020
 B65  plan-1  HAI  0.020
 B65  plan-1  HAM  0.020
 B65  plan-2  OAS  0.020
 B65  plan-2  CAV  0.020
 B65  plan-2  CAO  0.020
 B65  plan-2  CAN  0.020
 B65  plan-2  CAJ  0.020
 B65  plan-2  CAK  0.020
 B65  plan-2  CAT  0.020
 B65  plan-2  CAQ  0.020
 B65  plan-2  HAO  0.020
 B65  plan-2  HAN  0.020
 B65  plan-2  HAJ  0.020
 B65  plan-2  HAK  0.020

