# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 07:37:56 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  57  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  -0.630   6.1131  -0.2864   0.6510
 702  OAB   O  OS    0  -0.631   4.6743   0.0984   2.6512
 702  OAC   O  OS    0  -0.723   5.7785   2.0106   1.5626
 702  OAD   O  OH1   0  -0.734   5.5063   1.6556  -1.4918
 702  OAE   O  OH1   0  -0.734   4.1324   3.5464  -0.3780
 702  OAF   O  O     0  -0.678   2.9886   2.0802  -2.0726
 702  CAG   C  CR16  0  -0.265  -2.6343   2.5599  -0.4709
 702  CAH   C  CR16  0  -0.240  -4.0195   2.4708  -0.5351
 702  CAI   C  CR16  0  -0.215  -1.9409   1.7761   0.4387
 702  CAJ   C  CR16  0  -0.246  -7.5714  -2.1754   0.4833
 702  CAK   C  CR16  0  -0.272  -6.8598  -3.1417  -0.2132
 702  CAL   C  CR16  0  -0.222  -2.2692  -0.7767  -2.4557
 702  CAM   C  CR16  0  -0.286  -4.7000   1.5989   0.3015
 702  CAN   C  CR16  0  -0.306  -2.6270   0.9078   1.2771
 702  CAO   C  CR16  0  -0.323  -0.9043  -0.9510  -2.3001
 702  CAP   C  CR16  0  -0.324  -3.1636  -1.1983  -1.4806
 702  CAQ   C  CR16  0  -0.331  -6.8928  -1.2252   1.2346
 702  CAR   C  CR16  0  -0.295  -5.4734  -3.1519  -0.1563
 702  CAS   C  CR16  0  -0.396  -1.2957  -1.9884  -0.1750
 702  CAU   C  CH2   0  -0.513   1.0763  -1.6646  -0.9221
 702  CAV   C  CH2   0  -0.461   3.1469  -0.4341  -0.1571
 702  OAX   O  O2    0  -0.516  -3.4442  -2.2326   0.6971
 702  CAY   C  CR6   0   0.149  -0.4054  -1.5550  -1.1470
 702  CAZ   C  CR6   0   0.136  -4.0120   0.8057   1.2173
 702  CBA   C  CR6   0   0.398  -2.6646  -1.8087  -0.3398
 702  CBB   C  CR6   0   0.080  -5.5022  -1.2087   1.2993
 702  CBC   C  CR6   0   0.282  -4.8103  -2.1908   0.5921
 702  CBD   C  CH1   0  -0.759   3.7329   0.9040   0.3314
 702  PBE   P  P     0   1.402   4.0406   2.0927  -1.0348
 702  SBF   S  S     0   1.470   5.1625   0.5393   1.3634
 702  HOAC  H  H     0   0.514   6.7278   2.0381   1.3523
 702  HOAD  H  HOH1  0   0.505   5.8492   2.1255  -2.2661
 702  HOAE  H  HOH1  0   0.494   4.8174   3.6728   0.2930
 702  HAH   H  HCR6  0   0.247  -4.5718   3.0785  -1.2408
 702  HAI   H  HCR6  0   0.239  -0.8609   1.8297   0.4898
 702  HAJ   H  HCR6  0   0.257  -8.6529  -2.1636   0.4482
 702  HAK   H  HCR6  0   0.261  -7.3793  -3.8917  -0.7950
 702  HAL   H  HCR6  0   0.249  -2.6537  -0.2986  -3.3474
 702  HAM   H  HCR6  0   0.242  -5.7801   1.5284   0.2363
 702  HAN   H  HCR6  0   0.242  -2.0731   0.2879   1.9718
 702  HAO   H  HCR6  0   0.237  -0.2227  -0.6113  -3.0710
 702  HAP   H  HCR6  0   0.265  -4.2229  -1.0283  -1.6148
 702  HAQ   H  HCR6  0   0.256  -7.4531  -0.4760   1.7809
 702  HAR   H  HCR6  0   0.270  -4.9067  -3.9086  -0.6849
 702  HAS   H  HCR6  0   0.249  -0.9258  -2.4490   0.7343
 702  HAU   H  HCH2  0   0.244   1.5789  -1.9262  -1.8571
 702  HAUA  H  HCH2  0   0.243   1.2903  -2.4663  -0.2107
 702  HAV   H  HCH2  0   0.274   3.3184  -1.2043   0.5995
 702  HAVA  H  HCH2  0   0.271   3.6665  -0.7662  -1.0579
 702  HBD   H  HCH1  0   0.367   3.0230   1.3894   1.0103
 702  CAT   C  CH2   0  -0.422   1.6446  -0.3451  -0.3984
 702  CAW   C  CH2   0  -0.586  -4.7658  -0.1635   2.0971
 702  HAG   H  HCR6  0   0.246  -2.0994   3.2341  -1.1276
 702  HAT   H  HCH2  0   0.252   1.4227   0.4481  -1.1122
 702  HATA  H  HCH2  0   0.239   1.1435  -0.0806   0.5376
 702  HAW   H  HCH2  0   0.265  -4.0732  -0.6414   2.7934
 702  HAWA  H  HCH2  0   0.268  -5.4897   0.3813   2.7082

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   double    1.447  0.020  1.447
 702  OAB  SBF   double    1.446  0.020  1.446
 702  OAC  SBF   single    1.607  0.020  1.607
 702  OAD  PBE   single    1.596  0.020  1.596
 702  OAE  PBE   single    1.598  0.020  1.598
 702  OAF  PBE   double    1.478  0.020  1.478
 702  CAG  CAH   aromatic  1.390  0.020  1.390
 702  CAG  CAI   aromatic  1.387  0.020  1.387
 702  CAH  CAM   aromatic  1.387  0.020  1.387
 702  CAI  CAN   aromatic  1.388  0.020  1.388
 702  CAJ  CAK   aromatic  1.388  0.020  1.388
 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  1.389  0.020  1.389
 702  CAM  CAZ   aromatic  1.393  0.020  1.393
 702  CAN  CAZ   aromatic  1.390  0.020  1.390
 702  CAO  CAY   aromatic  1.394  0.020  1.394
 702  CAP  CBA   aromatic  1.387  0.020  1.387
 702  CAQ  CBB   aromatic  1.392  0.020  1.392
 702  CAR  CBC   aromatic  1.387  0.020  1.387
 702  CAS  CAY   aromatic  1.388  0.020  1.388
 702  CAS  CBA   aromatic  1.390  0.020  1.390
 702  CAT  CAU   single    1.529  0.020  1.529
 702  CAT  CAV   single    1.524  0.020  1.524
 702  CAU  CAY   single    1.503  0.020  1.503
 702  CAV  CBD   single    1.540  0.020  1.540
 702  CAW  CAZ   single    1.511  0.020  1.511
 702  CAW  CBB   single    1.507  0.020  1.507
 702  OAX  CBA   single    1.365  0.020  1.365
 702  OAX  CBC   single    1.371  0.020  1.371
 702  CBB  CBC   aromatic  1.394  0.020  1.394
 702  CBD  PBE   single    1.837  0.020  1.837
 702  CBD  SBF   single    1.800  0.020  1.800
 702  OAC  HOAC  single    0.850  0.020  0.980
 702  OAD  HOAD  single    0.850  0.020  0.980
 702  OAE  HOAE  single    0.850  0.020  0.980
 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  HOAC  OAC  SBF  111.91  3.000
 702  HOAD  OAD  PBE  114.90  3.000
 702  HOAE  OAE  PBE  116.41  3.000
 702  HAG   CAG  CAI  120.19  3.000
 702  HAG   CAG  CAH  120.30  3.000
 702  CAI   CAG  CAH  119.51  3.000
 702  HAH   CAH  CAM  119.72  3.000
 702  HAH   CAH  CAG  120.17  3.000
 702  CAM   CAH  CAG  120.11  3.000
 702  HAI   CAI  CAN  119.71  3.000
 702  HAI   CAI  CAG  120.13  3.000
 702  CAN   CAI  CAG  120.16  3.000
 702  HAJ   CAJ  CAQ  119.91  3.000
 702  HAJ   CAJ  CAK  120.25  3.000
 702  CAQ   CAJ  CAK  119.84  3.000
 702  HAK   CAK  CAR  119.78  3.000
 702  HAK   CAK  CAJ  120.42  3.000
 702  CAR   CAK  CAJ  119.80  3.000
 702  HAL   CAL  CAP  118.93  3.000
 702  HAL   CAL  CAO  119.89  3.000
 702  CAP   CAL  CAO  121.18  3.000
 702  HAM   CAM  CAZ  119.63  3.000
 702  HAM   CAM  CAH  119.56  3.000
 702  CAZ   CAM  CAH  120.81  3.000
 702  HAN   CAN  CAZ  119.67  3.000
 702  HAN   CAN  CAI  119.50  3.000
 702  CAZ   CAN  CAI  120.82  3.000
 702  HAO   CAO  CAY  119.94  3.000
 702  HAO   CAO  CAL  120.04  3.000
 702  CAY   CAO  CAL  120.02  3.000
 702  HAP   CAP  CBA  121.59  3.000
 702  HAP   CAP  CAL  119.74  3.000
 702  CBA   CAP  CAL  118.66  3.000
 702  HAQ   CAQ  CBB  119.00  3.000
 702  HAQ   CAQ  CAJ  119.56  3.000
 702  CBB   CAQ  CAJ  121.44  3.000
 702  HAR   CAR  CBC  119.83  3.000
 702  HAR   CAR  CAK  120.52  3.000
 702  CBC   CAR  CAK  119.65  3.000
 702  HAS   CAS  CBA  119.35  3.000
 702  HAS   CAS  CAY  120.08  3.000
 702  CBA   CAS  CAY  120.55  3.000
 702  HAUA  CAU  HAU  106.93  3.000
 702  HAUA  CAU  CAY  110.12  3.000
 702  HAU   CAU  CAY  110.04  3.000
 702  HAUA  CAU  CAT  109.71  3.000
 702  HAU   CAU  CAT  109.18  3.000
 702  CAY   CAU  CAT  110.78  3.000
 702  HAVA  CAV  HAV  106.38  3.000
 702  HAVA  CAV  CBD  110.17  3.000
 702  HAV   CAV  CBD  109.44  3.000
 702  HAVA  CAV  CAT  110.88  3.000
 702  HAV   CAV  CAT  107.78  3.000
 702  CBD   CAV  CAT  111.99  3.000
 702  CBC   OAX  CBA  120.11  3.000
 702  CAU   CAY  CAS  120.33  3.000
 702  CAU   CAY  CAO  120.55  3.000
 702  CAS   CAY  CAO  119.02  3.000
 702  CAW   CAZ  CAN  121.28  3.000
 702  CAW   CAZ  CAM  120.11  3.000
 702  CAN   CAZ  CAM  118.59  3.000
 702  OAX   CBA  CAS  115.61  3.000
 702  OAX   CBA  CAP  123.79  3.000
 702  CAS   CBA  CAP  120.57  3.000
 702  CBC   CBB  CAW  120.98  3.000
 702  CBC   CBB  CAQ  117.63  3.000
 702  CAW   CBB  CAQ  121.40  3.000
 702  CBB   CBC  OAX  118.50  3.000
 702  CBB   CBC  CAR  121.65  3.000
 702  OAX   CBC  CAR  119.78  3.000
 702  HBD   CBD  SBF  104.42  3.000
 702  HBD   CBD  PBE  106.42  3.000
 702  SBF   CBD  PBE  115.12  3.000
 702  HBD   CBD  CAV  109.56  3.000
 702  SBF   CBD  CAV  107.93  3.000
 702  PBE   CBD  CAV  112.95  3.000
 702  CBD   PBE  OAF  113.43  3.000
 702  CBD   PBE  OAE  107.02  3.000
 702  OAF   PBE  OAE  109.71  3.000
 702  CBD   PBE  OAD  100.92  3.000
 702  OAF   PBE  OAD  116.76  3.000
 702  OAE   PBE  OAD  108.30  3.000
 702  CBD   SBF  OAC  100.95  3.000
 702  CBD   SBF  OAB  107.71  3.000
 702  OAC   SBF  OAB  107.34  3.000
 702  CBD   SBF  OAA  110.80  3.000
 702  OAC   SBF  OAA  109.36  3.000
 702  OAB   SBF  OAA  119.10  3.000
 702  HATA  CAT  HAT  106.92  3.000
 702  HATA  CAT  CAV  109.28  3.000
 702  HAT   CAT  CAV  110.30  3.000
 702  HATA  CAT  CAU  109.35  3.000
 702  HAT   CAT  CAU  109.15  3.000
 702  CAV   CAT  CAU  111.72  3.000
 702  HAWA  CAW  HAW  106.36  3.000
 702  HAWA  CAW  CBB  108.55  3.000
 702  HAW   CAW  CBB  110.12  3.000
 702  HAWA  CAW  CAZ  109.65  3.000
 702  HAW   CAW  CAZ  109.61  3.000
 702  CBB   CAW  CAZ  112.37  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    61.20  30.0  3
 702  Var_02    CAZ  CAW  CBB  CAQ  -110.83  30.0  2
 702  Var_03    CBB  CBC  OAX  CBA  -106.09  30.0  2
 702  Var_04    CAT  CAU  CAY  CAO    80.14  30.0  2
 702  Var_05    CAY  CAU  CAT  CAV   179.77  30.0  3
 702  Var_06    CBD  CAV  CAT  CAU   178.33  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  HAH  0.020
 702  plan-1  HAI  0.020
 702  plan-1  HAM  0.020
 702  plan-1  HAN  0.020
 702  plan-1  CAW  0.020
 702  plan-1  HAG  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

