# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 05:47:35 2020
#   Inital geometry file: a 146 line input string
#   Ligand name: (1R)-4-[3-[2-(phenylmethyl)phenoxy]phenyl]-1-phosphono-butane-1-sulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[P](O)(=O)[C@@H](CCCc1cccc(Oc2ccccc2Cc3ccccc3)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
 702  702  '(1R)-4-[3-[2-(phenylmethyl)phenoxy]phenyl]-1-phosphono-butane-1-sulfonic acid'  ligand  54  32  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_702
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
 702  OAA   O  OS     0  -0.791   5.9221   1.3430  -0.0581
 702  OAB   O  OS     0  -0.804   5.4658  -0.5840   1.3808
 702  OAC   O  OS    -1  -0.789   5.4369   1.6559   2.3473
 702  CAG   C  CR16   0  -0.284  -2.5167   2.5833  -0.9153
 702  CAH   C  CR16   0  -0.234  -3.8854   2.3465  -0.9594
 702  CAI   C  CR16   0  -0.263  -1.7384   1.9637   0.0527
 702  CAJ   C  CR16   0  -0.246  -7.4178  -2.0274   0.8646
 702  CAK   C  CR16   0  -0.273  -6.8421  -3.1210   0.2343
 702  CAL   C  CR16   0  -0.219  -2.3760  -1.0243  -2.6081
 702  CAM   C  CR16   0  -0.287  -4.4753   1.4949  -0.0377
 702  CAN   C  CR16   0  -0.319  -2.3387   1.1065   0.9672
 702  CAO   C  CR16   0  -0.332  -0.9958  -1.0722  -2.4996
 702  CAP   C  CR16   0  -0.331  -3.1930  -1.4523  -1.5710
 702  CAQ   C  CR16   0  -0.328  -6.6077  -1.0454   1.4183
 702  CAR   C  CR16   0  -0.297  -5.4601  -3.2222   0.1569
 702  CAS   C  CR16   0  -0.386  -1.2154  -2.0030  -0.3044
 702  CAU   C  CH2    0  -0.509   1.0886  -1.5005  -1.1515
 702  CAV   C  CH2    0  -0.402   3.0000  -0.1397  -0.1843
 702  OAX   O  O2     0  -0.520  -3.3009  -2.3667   0.6761
 702  CAY   C  CR6    0   0.158  -0.4007  -1.5562  -1.3370
 702  CAZ   C  CR6    0   0.140  -3.7074   0.8639   0.9387
 702  CBA   C  CR6    0   0.397  -2.5980  -1.9393  -0.4156
 702  CBB   C  CR6    0   0.084  -5.2190  -1.1204   1.3479
 702  CBC   C  CR6    0   0.274  -4.6646  -2.2280   0.7063
 702  CBD   C  CH1    0  -0.701   3.4228   0.9825   0.7620
 702  PBE   P  P      0   1.206   2.8874   2.6927   0.1322
 702  SBF   S  S      0   1.407   5.1827   0.8565   1.1283
 702  HAI   H  HCR6   0   0.302  -0.6690   2.1486   0.1088
 702  HAJ   H  HCR6   0   0.256  -8.4943  -1.9416   0.9351
 702  HAK   H  HCR6   0   0.260  -7.4622  -3.8977  -0.1937
 702  HAL   H  HCR6   0   0.244  -2.8324  -0.6364  -3.5098
 702  HAM   H  HCR6   0   0.235  -5.5435   1.3147  -0.0846
 702  HAN   H  HCR6   0   0.229  -1.7254   0.6127   1.7124
 702  HAO   H  HCR6   0   0.232  -0.3758  -0.7187  -3.3150
 702  HAP   H  HCR6   0   0.261  -4.2676  -1.3806  -1.6673
 702  HAQ   H  HCR6   0   0.256  -7.0603  -0.1981   1.9194
 702  HAR   H  HCR6   0   0.268  -4.9972  -4.0763  -0.3217
 702  HAS   H  HCR6   0   0.243  -0.7741  -2.3745   0.6140
 702  HAU   H  HCH2   0   0.225   1.5819  -1.4777  -2.1273
 702  HAUA  H  HCH2   0   0.224   1.4431  -2.4022  -0.6427
 702  HAV   H  HCH2   0   0.198   3.3856  -1.0980   0.1753
 702  HAVA  H  HCH2   0   0.202   3.4520   0.0365  -1.1634
 702  HBD   H  HCH1   0   0.213   2.9436   0.8159   1.7345
 702  HAG   H  HCR6   0   0.237  -2.0588   3.2504  -1.6357
 702  CAT   C  CH2    0  -0.397   1.4908  -0.2634  -0.3445
 702  OAD   O  OP    -1  -0.901   3.0367   2.6232  -1.3894
 702  OAE   O  OP    -1  -0.889   3.8003   3.7178   0.8040
 702  OAF   O  O      0  -0.869   1.4297   2.7978   0.6099
 702  CAW   C  CH2    0  -0.580  -4.3525  -0.0496   1.9554
 702  HAH   H  HCR6   0   0.240  -4.4961   2.8272  -1.7138
 702  HAT   H  HCH2   0   0.237   1.0853   0.6312  -0.8143
 702  HATA  H  HCH2   0   0.196   1.0209  -0.3177   0.6422
 702  HAW   H  HCH2   0   0.262  -3.5764  -0.5059   2.5734
 702  HAWA  H  HCH2   0   0.265  -4.9704   0.5475   2.6318

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
 702  OAA  SBF   deloc     1.480  0.020  1.480
 702  OAB  SBF   deloc     1.490  0.020  1.490
 702  OAC  SBF   deloc     1.480  0.020  1.480
 702  OAD  PBE   deloc     1.530  0.020  1.530
 702  OAE  PBE   deloc     1.528  0.020  1.528
 702  OAF  PBE   deloc     1.538  0.020  1.538
 702  CAG  CAH   aromatic  1.390  0.020  1.390
 702  CAG  CAI   aromatic  1.388  0.020  1.388
 702  CAH  CAM   aromatic  1.387  0.020  1.387
 702  CAI  CAN   aromatic  1.390  0.020  1.390
 702  CAJ  CAK   aromatic  1.387  0.020  1.387
 702  CAJ  CAQ   aromatic  1.388  0.020  1.388
 702  CAK  CAR   aromatic  1.388  0.020  1.388
 702  CAL  CAO   aromatic  1.385  0.020  1.385
 702  CAL  CAP   aromatic  1.388  0.020  1.388
 702  CAM  CAZ   aromatic  1.393  0.020  1.393
 702  CAN  CAZ   aromatic  1.390  0.020  1.390
 702  CAO  CAY   aromatic  1.393  0.020  1.393
 702  CAP  CBA   aromatic  1.388  0.020  1.388
 702  CAQ  CBB   aromatic  1.392  0.020  1.392
 702  CAR  CBC   aromatic  1.387  0.020  1.387
 702  CAS  CAY   aromatic  1.389  0.020  1.389
 702  CAS  CBA   aromatic  1.389  0.020  1.389
 702  CAT  CAU   single    1.531  0.020  1.531
 702  CAT  CAV   single    1.523  0.020  1.523
 702  CAU  CAY   single    1.502  0.020  1.502
 702  CAV  CBD   single    1.528  0.020  1.528
 702  CAW  CAZ   single    1.511  0.020  1.511
 702  CAW  CBB   single    1.505  0.020  1.505
 702  OAX  CBA   single    1.367  0.020  1.367
 702  OAX  CBC   single    1.371  0.020  1.371
 702  CBB  CBC   aromatic  1.395  0.020  1.395
 702  CBD  PBE   single    1.900  0.020  1.900
 702  CBD  SBF   single    1.802  0.020  1.802
 702  CAG  HAG   single    0.930  0.020  1.080
 702  CAH  HAH   single    0.930  0.020  1.080
 702  CAI  HAI   single    0.930  0.020  1.080
 702  CAJ  HAJ   single    0.930  0.020  1.080
 702  CAK  HAK   single    0.930  0.020  1.080
 702  CAL  HAL   single    0.930  0.020  1.080
 702  CAM  HAM   single    0.930  0.020  1.080
 702  CAN  HAN   single    0.930  0.020  1.080
 702  CAO  HAO   single    0.930  0.020  1.080
 702  CAP  HAP   single    0.930  0.020  1.080
 702  CAQ  HAQ   single    0.930  0.020  1.080
 702  CAR  HAR   single    0.930  0.020  1.080
 702  CAS  HAS   single    0.930  0.020  1.080
 702  CAT  HAT   single    0.970  0.020  1.090
 702  CAT  HATA  single    0.970  0.020  1.090
 702  CAU  HAU   single    0.970  0.020  1.090
 702  CAU  HAUA  single    0.970  0.020  1.090
 702  CAV  HAV   single    0.970  0.020  1.090
 702  CAV  HAVA  single    0.970  0.020  1.090
 702  CAW  HAW   single    0.970  0.020  1.090
 702  CAW  HAWA  single    0.970  0.020  1.090
 702  CBD  HBD   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
 702  HAG   CAG  CAI  120.10  3.000
 702  HAG   CAG  CAH  120.01  3.000
 702  CAI   CAG  CAH  119.89  3.000
 702  HAH   CAH  CAM  119.71  3.000
 702  HAH   CAH  CAG  120.12  3.000
 702  CAM   CAH  CAG  120.17  3.000
 702  HAI   CAI  CAN  119.74  3.000
 702  HAI   CAI  CAG  120.79  3.000
 702  CAN   CAI  CAG  119.47  3.000
 702  HAJ   CAJ  CAQ  119.90  3.000
 702  HAJ   CAJ  CAK  120.32  3.000
 702  CAQ   CAJ  CAK  119.78  3.000
 702  HAK   CAK  CAR  119.75  3.000
 702  HAK   CAK  CAJ  120.51  3.000
 702  CAR   CAK  CAJ  119.74  3.000
 702  HAL   CAL  CAP  119.00  3.000
 702  HAL   CAL  CAO  119.84  3.000
 702  CAP   CAL  CAO  121.15  3.000
 702  HAM   CAM  CAZ  119.87  3.000
 702  HAM   CAM  CAH  119.50  3.000
 702  CAZ   CAM  CAH  120.63  3.000
 702  HAN   CAN  CAZ  119.44  3.000
 702  HAN   CAN  CAI  119.27  3.000
 702  CAZ   CAN  CAI  121.29  3.000
 702  HAO   CAO  CAY  119.80  3.000
 702  HAO   CAO  CAL  119.99  3.000
 702  CAY   CAO  CAL  120.20  3.000
 702  HAP   CAP  CBA  121.56  3.000
 702  HAP   CAP  CAL  119.87  3.000
 702  CBA   CAP  CAL  118.55  3.000
 702  HAQ   CAQ  CBB  118.82  3.000
 702  HAQ   CAQ  CAJ  119.59  3.000
 702  CBB   CAQ  CAJ  121.59  3.000
 702  HAR   CAR  CBC  119.69  3.000
 702  HAR   CAR  CAK  120.52  3.000
 702  CBC   CAR  CAK  119.79  3.000
 702  HAS   CAS  CBA  119.25  3.000
 702  HAS   CAS  CAY  120.07  3.000
 702  CBA   CAS  CAY  120.64  3.000
 702  HAUA  CAU  HAU  106.61  3.000
 702  HAUA  CAU  CAY  110.37  3.000
 702  HAU   CAU  CAY  109.75  3.000
 702  HAUA  CAU  CAT  109.61  3.000
 702  HAU   CAU  CAT  109.57  3.000
 702  CAY   CAU  CAT  110.83  3.000
 702  HAVA  CAV  HAV  106.86  3.000
 702  HAVA  CAV  CBD  108.79  3.000
 702  HAV   CAV  CBD  110.02  3.000
 702  HAVA  CAV  CAT  109.20  3.000
 702  HAV   CAV  CAT  108.24  3.000
 702  CBD   CAV  CAT  113.53  3.000
 702  CBC   OAX  CBA  119.83  3.000
 702  CAU   CAY  CAS  120.11  3.000
 702  CAU   CAY  CAO  120.92  3.000
 702  CAS   CAY  CAO  118.80  3.000
 702  CAW   CAZ  CAN  120.79  3.000
 702  CAW   CAZ  CAM  120.66  3.000
 702  CAN   CAZ  CAM  118.55  3.000
 702  OAX   CBA  CAS  115.70  3.000
 702  OAX   CBA  CAP  123.65  3.000
 702  CAS   CBA  CAP  120.64  3.000
 702  CBC   CBB  CAW  121.44  3.000
 702  CBC   CBB  CAQ  117.54  3.000
 702  CAW   CBB  CAQ  121.02  3.000
 702  CBB   CBC  OAX  119.06  3.000
 702  CBB   CBC  CAR  121.57  3.000
 702  OAX   CBC  CAR  119.30  3.000
 702  HBD   CBD  SBF  103.64  3.000
 702  HBD   CBD  PBE  107.91  3.000
 702  SBF   CBD  PBE  113.93  3.000
 702  HBD   CBD  CAV  108.46  3.000
 702  SBF   CBD  CAV  110.18  3.000
 702  PBE   CBD  CAV  112.21  3.000
 702  CBD   PBE  OAF  103.05  3.000
 702  CBD   PBE  OAE  106.85  3.000
 702  OAF   PBE  OAE  112.58  3.000
 702  CBD   PBE  OAD  105.14  3.000
 702  OAF   PBE  OAD  113.86  3.000
 702  OAE   PBE  OAD  114.16  3.000
 702  CBD   SBF  OAC  107.31  3.000
 702  CBD   SBF  OAB  106.72  3.000
 702  OAC   SBF  OAB  110.50  3.000
 702  CBD   SBF  OAA  107.58  3.000
 702  OAC   SBF  OAA  113.38  3.000
 702  OAB   SBF  OAA  111.02  3.000
 702  HATA  CAT  HAT  105.66  3.000
 702  HATA  CAT  CAV  109.56  3.000
 702  HAT   CAT  CAV  110.35  3.000
 702  HATA  CAT  CAU  108.81  3.000
 702  HAT   CAT  CAU  109.80  3.000
 702  CAV   CAT  CAU  112.43  3.000
 702  HAWA  CAW  HAW  106.24  3.000
 702  HAWA  CAW  CBB  108.22  3.000
 702  HAW   CAW  CBB  109.89  3.000
 702  HAWA  CAW  CAZ  109.10  3.000
 702  HAW   CAW  CAZ  109.26  3.000
 702  CBB   CAW  CAZ  113.84  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
 702  CONST_01  CAZ  CAM  CAH  CAG     0.00   0.0  0
 702  CONST_02  CAZ  CAN  CAI  CAG     0.00   0.0  0
 702  CONST_03  CAN  CAI  CAG  CAH     0.00   0.0  0
 702  CONST_04  CAN  CAZ  CAM  CAH     0.00   0.0  0
 702  CONST_05  CAM  CAH  CAG  CAI     0.00   0.0  0
 702  CONST_06  CAM  CAZ  CAN  CAI     0.00   0.0  0
 702  CONST_07  CBC  CAR  CAK  CAJ     0.00   0.0  0
 702  CONST_08  CBC  CBB  CAQ  CAJ     0.00   0.0  0
 702  CONST_09  CBB  CAQ  CAJ  CAK     0.00   0.0  0
 702  CONST_10  CBB  CBC  CAR  CAK     0.00   0.0  0
 702  CONST_11  CAS  CAY  CAO  CAL     0.00   0.0  0
 702  CONST_12  CAS  CBA  CAP  CAL     0.00   0.0  0
 702  CONST_13  CBA  CAP  CAL  CAO     0.00   0.0  0
 702  CONST_14  CBA  CAS  CAY  CAO     0.00   0.0  0
 702  CONST_15  CAY  CAO  CAL  CAP     0.00   0.0  0
 702  CONST_16  CAY  CAS  CBA  CAP     0.00   0.0  0
 702  CONST_17  CAR  CAK  CAJ  CAQ     0.00   0.0  0
 702  CONST_18  CAR  CBC  CBB  CAQ     0.00   0.0  0
 702  CONST_19  CAW  CAZ  CAM  CAH   180.00   0.0  0
 702  CONST_20  CAW  CAZ  CAN  CAI   180.00   0.0  0
 702  CONST_21  CAW  CBB  CAQ  CAJ   180.00   0.0  0
 702  CONST_22  OAX  CBC  CAR  CAK   180.00   0.0  0
 702  CONST_23  CAU  CAY  CAO  CAL   180.00   0.0  0
 702  CONST_24  OAX  CBA  CAP  CAL   180.00   0.0  0
 702  CONST_25  OAX  CBC  CBB  CAQ   180.00   0.0  0
 702  CONST_26  CAW  CBB  CBC  CAR   180.00   0.0  0
 702  CONST_27  CBA  CAS  CAY  CAU   180.00   0.0  0
 702  CONST_28  CAY  CAS  CBA  OAX   180.00   0.0  0
 702  CONST_29  HAM  CAM  CAH  CAG   180.00   0.0  0
 702  CONST_30  HAN  CAN  CAI  CAG   180.00   0.0  0
 702  CONST_31  HAI  CAI  CAG  CAH   180.00   0.0  0
 702  CONST_32  HAH  CAH  CAG  CAI   180.00   0.0  0
 702  CONST_33  HAR  CAR  CAK  CAJ   180.00   0.0  0
 702  CONST_34  HAQ  CAQ  CAJ  CAK   180.00   0.0  0
 702  CONST_35  HAG  CAG  CAH  CAM   180.00   0.0  0
 702  CONST_36  HAP  CAP  CAL  CAO   180.00   0.0  0
 702  CONST_37  HAS  CAS  CAY  CAO   180.00   0.0  0
 702  CONST_38  HAO  CAO  CAL  CAP   180.00   0.0  0
 702  CONST_39  HAK  CAK  CAJ  CAQ   180.00   0.0  0
 702  CONST_40  HAJ  CAJ  CAK  CAR   180.00   0.0  0
 702  CONST_41  HAL  CAL  CAO  CAY   180.00   0.0  0
 702  Var_01    CBB  CAW  CAZ  CAM    52.05  30.0  2
 702  Var_02    CAZ  CAW  CBB  CAQ  -106.21  30.0  2
 702  Var_03    CBB  CBC  OAX  CBA   -96.19  30.0  2
 702  Var_04    CAT  CAU  CAY  CAO    96.36  30.0  2
 702  Var_05    CAY  CAU  CAT  CAV  -177.61  30.0  3
 702  Var_06    CBD  CAV  CAT  CAU  -172.70  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
 702  chir_01  CBD  CAV  PBE  SBF  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
 702  plan-1  CAG  0.020
 702  plan-1  CAH  0.020
 702  plan-1  CAI  0.020
 702  plan-1  CAM  0.020
 702  plan-1  CAN  0.020
 702  plan-1  CAZ  0.020
 702  plan-1  HAI  0.020
 702  plan-1  HAM  0.020
 702  plan-1  HAN  0.020
 702  plan-1  HAG  0.020
 702  plan-1  CAW  0.020
 702  plan-1  HAH  0.020
 702  plan-2  CAJ  0.020
 702  plan-2  CAK  0.020
 702  plan-2  CAQ  0.020
 702  plan-2  CAR  0.020
 702  plan-2  OAX  0.020
 702  plan-2  CBB  0.020
 702  plan-2  CBC  0.020
 702  plan-2  HAJ  0.020
 702  plan-2  HAK  0.020
 702  plan-2  HAQ  0.020
 702  plan-2  HAR  0.020
 702  plan-2  CAW  0.020
 702  plan-3  CAL  0.020
 702  plan-3  CAO  0.020
 702  plan-3  CAP  0.020
 702  plan-3  CAS  0.020
 702  plan-3  CAU  0.020
 702  plan-3  OAX  0.020
 702  plan-3  CAY  0.020
 702  plan-3  CBA  0.020
 702  plan-3  HAL  0.020
 702  plan-3  HAO  0.020
 702  plan-3  HAP  0.020
 702  plan-3  HAS  0.020

