# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 09:59:08 2022
#   Inital geometry file: a 125 line input string
#   Ligand name: [1-hydroxy-2-(1,1':3',1''-terphenyl-3-yl)ethane-1,1-diyl]bis(phosphonic acid)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(Cc1cccc(c1)c2cccc(c2)c3ccccc3)([P](O)(O)=O)[P](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
 B08  B08  '[1-hydroxy-2-(1,1':3',1''-terphenyl-3-yl)ethane-1,1-diyl]bis(phosphonic acid)'  ligand  45  29  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_B08
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
 B08  CAN   C  CR16   0  -0.335   4.8230  -2.7777   3.8252
 B08  CAI   C  CR16   0  -0.255   4.5472  -3.2698   5.0927
 B08  CAH   C  CR16   0  -0.269   5.5359  -3.3068   6.0679
 B08  CAJ   C  CR16   0  -0.244   6.8095  -2.8442   5.7644
 B08  CAO   C  CR16   0  -0.318   7.0886  -2.3491   4.4985
 B08  CAW   C  CR6    0   0.076   6.1039  -2.3099   3.5090
 B08  CAY   C  C      0   0.111   6.3925  -1.7820   2.1581
 B08  CAT   C  C1     0  -0.438   5.3692  -1.1922   1.4217
 B08  CAQ   C  C1     0  -0.336   7.6616  -1.8684   1.5797
 B08  CAL   C  C1     0  -0.230   7.8822  -1.3758   0.3011
 B08  CAR   C  C1     0  -0.335   6.8444  -0.8186  -0.4353
 B08  CAZ   C  C      0   0.084   5.5672  -0.7372   0.1168
 B08  CAX   C  CR6    0   0.098   4.3916  -0.2145  -0.6085
 B08  CAS   C  CR16   0  -0.377   3.1640  -0.8232  -0.3631
 B08  CAP   C  CR16   0  -0.351   4.4394   0.8936  -1.4555
 B08  CAK   C  CR16   0  -0.241   3.2608   1.3825  -2.0033
 B08  CAM   C  CR16   0  -0.347   2.0378   0.7929  -1.6953
 B08  CAV   C  CR6    0   0.171   1.9693  -0.3264  -0.8683
 B08  CAU   C  CH2    0  -0.511   0.6611  -0.9521  -0.4753
 B08  CBA   C  CT     0  -0.276   0.2002  -0.6121   0.9655
 B08  PBB   P  P      0   1.249   1.2447  -1.4980   2.2821
 B08  OAD   O  O      0  -0.891   2.2844  -0.3647   2.5610
 B08  OAE   O  OP    -1  -0.881   1.8635  -2.7650   1.6613
 B08  OAA   O  OP    -1  -0.879   0.4007  -1.7991   3.5184
 B08  PBC   P  P      0   1.177  -1.6360  -0.9510   1.0746
 B08  OAF   O  O      0  -0.941  -2.2584  -0.2104  -0.1323
 B08  OAG   O  OP    -1  -0.933  -1.7677  -2.4779   0.9399
 B08  OAB   O  OP    -1  -0.920  -2.1541  -0.3801   2.4013
 B08  OAC   O  OH1    0  -0.755   0.4194   0.7830   1.1963
 B08  HAN   H  HCR6   0   0.293   4.0318  -2.7752   3.0821
 B08  HAI   H  HCR6   0   0.251   3.5502  -3.6269   5.3185
 B08  HAH   H  HCR6   0   0.251   5.3148  -3.6915   7.0553
 B08  HAJ   H  HCR6   0   0.252   7.5875  -2.8598   6.5167
 B08  HAO   H  HCR6   0   0.246   8.0823  -1.9729   4.2882
 B08  HAT   H  H      0   0.337   4.3894  -1.0514   1.8712
 B08  HAQ   H  H      0   0.244   8.4783  -2.3378   2.1139
 B08  HAL   H  H      0   0.250   8.8700  -1.4511  -0.1357
 B08  HAR   H  H      0   0.242   7.0272  -0.4735  -1.4457
 B08  HAS   H  HCR6   0   0.276   3.1131  -1.7023   0.2670
 B08  HAP   H  HCR6   0   0.231   5.3807   1.3904  -1.6611
 B08  HAK   H  HCR6   0   0.234   3.2920   2.2476  -2.6546
 B08  HAM   H  HCR6   0   0.221   1.1261   1.2085  -2.1098
 B08  HAU1  H  HCH2   0   0.183   0.7194  -2.0365  -0.5724
 B08  HAU2  H  HCH2   0   0.186  -0.1111  -0.6039  -1.1664
 B08  HOAC  H  HOH1   0   0.399   1.2719   0.7507   1.6894

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
 B08  CAN  CAI   aromatic  1.387  0.020  1.387
 B08  CAN  CAW   aromatic  1.400  0.020  1.400
 B08  CAN  HAN   single    0.930  0.020  1.080
 B08  CAI  CAH   aromatic  1.389  0.020  1.389
 B08  CAI  HAI   single    0.930  0.020  1.080
 B08  CAH  CAJ   aromatic  1.389  0.020  1.389
 B08  CAH  HAH   single    0.930  0.020  1.080
 B08  CAJ  CAO   aromatic  1.388  0.020  1.388
 B08  CAJ  HAJ   single    0.930  0.020  1.080
 B08  CAO  CAW   aromatic  1.397  0.020  1.397
 B08  CAO  HAO   single    0.930  0.020  1.080
 B08  CAW  CAY   single    1.479  0.020  1.479
 B08  CAY  CAQ   aromatic  1.397  0.020  1.397
 B08  CAY  CAT   aromatic  1.392  0.020  1.392
 B08  CAT  CAZ   aromatic  1.396  0.020  1.396
 B08  CAT  HAT   single    0.930  0.020  1.080
 B08  CAQ  CAL   aromatic  1.388  0.020  1.388
 B08  CAQ  HAQ   single    0.930  0.020  1.080
 B08  CAL  CAR   aromatic  1.389  0.020  1.389
 B08  CAL  HAL   single    0.930  0.020  1.080
 B08  CAR  CAZ   aromatic  1.394  0.020  1.394
 B08  CAR  HAR   single    0.930  0.020  1.080
 B08  CAZ  CAX   single    1.477  0.020  1.477
 B08  CAX  CAS   aromatic  1.392  0.020  1.392
 B08  CAX  CAP   aromatic  1.396  0.020  1.396
 B08  CAS  CAV   aromatic  1.389  0.020  1.389
 B08  CAS  HAS   single    0.930  0.020  1.080
 B08  CAP  CAK   aromatic  1.389  0.020  1.389
 B08  CAP  HAP   single    0.930  0.020  1.080
 B08  CAK  CAM   aromatic  1.392  0.020  1.392
 B08  CAK  HAK   single    0.930  0.020  1.080
 B08  CAM  CAV   aromatic  1.393  0.020  1.393
 B08  CAM  HAM   single    0.930  0.020  1.080
 B08  CAV  CAU   single    1.502  0.020  1.502
 B08  CAU  CBA   single    1.550  0.020  1.550
 B08  CAU  HAU1  single    0.970  0.020  1.090
 B08  CAU  HAU2  single    0.970  0.020  1.090
 B08  CBA  PBB   single    1.900  0.020  1.900
 B08  CBA  OAC   single    1.431  0.020  1.431
 B08  CBA  PBC   single    1.870  0.020  1.870
 B08  PBB  OAD   deloc     1.563  0.020  1.563
 B08  PBB  OAE   deloc     1.541  0.020  1.541
 B08  PBB  OAA   deloc     1.527  0.020  1.527
 B08  PBC  OAF   deloc     1.547  0.020  1.547
 B08  PBC  OAG   deloc     1.538  0.020  1.538
 B08  PBC  OAB   deloc     1.534  0.020  1.534
 B08  OAC  HOAC  single    0.850  0.020  0.980

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
 B08  HAN   CAN  CAW   120.77  3.000
 B08  HAN   CAN  CAI   118.78  3.000
 B08  CAW   CAN  CAI   120.45  3.000
 B08  HAI   CAI  CAH   120.00  3.000
 B08  HAI   CAI  CAN   119.38  3.000
 B08  CAH   CAI  CAN   120.62  3.000
 B08  HAH   CAH  CAJ   120.34  3.000
 B08  HAH   CAH  CAI   120.29  3.000
 B08  CAJ   CAH  CAI   119.37  3.000
 B08  HAJ   CAJ  CAO   119.65  3.000
 B08  HAJ   CAJ  CAH   120.17  3.000
 B08  CAO   CAJ  CAH   120.18  3.000
 B08  HAO   CAO  CAW   119.97  3.000
 B08  HAO   CAO  CAJ   119.05  3.000
 B08  CAW   CAO  CAJ   120.97  3.000
 B08  CAY   CAW  CAO   121.31  3.000
 B08  CAY   CAW  CAN   120.28  3.000
 B08  CAO   CAW  CAN   118.41  3.000
 B08  CAQ   CAY  CAT   118.35  3.000
 B08  CAT   CAY  CAW   119.41  3.000
 B08  CAQ   CAY  CAW   122.23  3.000
 B08  HAT   CAT  CAZ   118.17  3.000
 B08  HAT   CAT  CAY   119.91  3.000
 B08  CAZ   CAT  CAY   121.89  3.000
 B08  HAQ   CAQ  CAL   119.24  3.000
 B08  HAQ   CAQ  CAY   120.50  3.000
 B08  CAL   CAQ  CAY   120.25  3.000
 B08  HAL   CAL  CAR   119.71  3.000
 B08  HAL   CAL  CAQ   119.47  3.000
 B08  CAR   CAL  CAQ   120.80  3.000
 B08  HAR   CAR  CAZ   120.37  3.000
 B08  HAR   CAR  CAL   119.74  3.000
 B08  CAZ   CAR  CAL   119.87  3.000
 B08  CAX   CAZ  CAR   123.75  3.000
 B08  CAX   CAZ  CAT   117.48  3.000
 B08  CAR   CAZ  CAT   118.76  3.000
 B08  CAP   CAX  CAS   118.97  3.000
 B08  CAP   CAX  CAZ   123.49  3.000
 B08  CAS   CAX  CAZ   117.43  3.000
 B08  HAS   CAS  CAV   117.50  3.000
 B08  HAS   CAS  CAX   119.93  3.000
 B08  CAV   CAS  CAX   122.55  3.000
 B08  HAP   CAP  CAK   120.06  3.000
 B08  HAP   CAP  CAX   120.58  3.000
 B08  CAK   CAP  CAX   119.34  3.000
 B08  HAK   CAK  CAM   119.77  3.000
 B08  HAK   CAK  CAP   119.60  3.000
 B08  CAM   CAK  CAP   120.61  3.000
 B08  HAM   CAM  CAV   119.57  3.000
 B08  HAM   CAM  CAK   119.45  3.000
 B08  CAV   CAM  CAK   120.98  3.000
 B08  CAU   CAV  CAM   122.18  3.000
 B08  CAU   CAV  CAS   120.32  3.000
 B08  CAM   CAV  CAS   117.45  3.000
 B08  HAU2  CAU  HAU1  107.35  3.000
 B08  HAU2  CAU  CBA   107.92  3.000
 B08  HAU1  CAU  CBA   108.46  3.000
 B08  HAU2  CAU  CAV   108.48  3.000
 B08  HAU1  CAU  CAV   110.14  3.000
 B08  CBA   CAU  CAV   114.24  3.000
 B08  OAC   CBA  PBC   108.52  3.000
 B08  PBC   CBA  PBB   114.51  3.000
 B08  OAC   CBA  PBB   104.99  3.000
 B08  PBC   CBA  CAU   107.84  3.000
 B08  OAC   CBA  CAU   108.55  3.000
 B08  PBB   CBA  CAU   112.23  3.000
 B08  OAA   PBB  OAE   112.71  3.000
 B08  OAA   PBB  OAD   111.48  3.000
 B08  OAE   PBB  OAD   113.64  3.000
 B08  OAA   PBB  CBA   110.44  3.000
 B08  OAE   PBB  CBA   108.97  3.000
 B08  OAD   PBB  CBA    98.70  3.000
 B08  OAB   PBC  OAG   114.59  3.000
 B08  OAB   PBC  OAF   111.14  3.000
 B08  OAG   PBC  OAF   111.86  3.000
 B08  OAB   PBC  CBA   108.33  3.000
 B08  OAG   PBC  CBA   105.00  3.000
 B08  OAF   PBC  CBA   105.23  3.000
 B08  HOAC  OAC  CBA   100.44  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
 B08  CONST_01  CAJ  CAH  CAI  CAN    0.00   0.0  0
 B08  CONST_02  CAJ  CAO  CAW  CAN    0.00   0.0  0
 B08  CONST_05  CAO  CAW  CAN  CAI    0.00   0.0  0
 B08  CONST_06  CAY  CAW  CAN  CAI  180.00   0.0  0
 B08  CONST_07  CAO  CAJ  CAH  CAI    0.00   0.0  0
 B08  CONST_08  CAW  CAN  CAI  CAH    0.00   0.0  0
 B08  CONST_09  CAW  CAO  CAJ  CAH    0.00   0.0  0
 B08  CONST_10  CAY  CAW  CAO  CAJ  180.00   0.0  0
 B08  CONST_13  CAL  CAQ  CAY  CAW  180.00   0.0  0
 B08  CONST_14  CAZ  CAT  CAY  CAW  180.00   0.0  0
 B08  CONST_15  CAR  CAL  CAQ  CAY    0.00   0.0  0
 B08  CONST_16  CAR  CAZ  CAT  CAY    0.00   0.0  0
 B08  CONST_17  CAX  CAZ  CAT  CAY  180.00   0.0  0
 B08  CONST_18  CAL  CAQ  CAY  CAT    0.00   0.0  0
 B08  CONST_19  CAL  CAR  CAZ  CAT    0.00   0.0  0
 B08  CONST_22  CAZ  CAT  CAY  CAQ    0.00   0.0  0
 B08  CONST_23  CAZ  CAR  CAL  CAQ    0.00   0.0  0
 B08  CONST_24  CAX  CAZ  CAR  CAL  180.00   0.0  0
 B08  CONST_27  CAV  CAS  CAX  CAZ  180.00   0.0  0
 B08  CONST_28  CAK  CAP  CAX  CAZ  180.00   0.0  0
 B08  CONST_29  CAM  CAV  CAS  CAX    0.00   0.0  0
 B08  CONST_30  CAM  CAK  CAP  CAX    0.00   0.0  0
 B08  CONST_31  CAK  CAP  CAX  CAS    0.00   0.0  0
 B08  CONST_32  CAK  CAM  CAV  CAS    0.00   0.0  0
 B08  CONST_33  CAV  CAS  CAX  CAP    0.00   0.0  0
 B08  CONST_34  CAV  CAM  CAK  CAP    0.00   0.0  0
 B08  CONST_35  CAU  CAV  CAS  CAX  180.00   0.0  0
 B08  CONST_36  CAU  CAV  CAM  CAK  180.00   0.0  0
 B08  CONST_37  HAH  CAH  CAI  CAN  180.00   0.0  0
 B08  CONST_38  HAO  CAO  CAW  CAN  180.00   0.0  0
 B08  CONST_39  HAJ  CAJ  CAH  CAI  180.00   0.0  0
 B08  CONST_40  HAN  CAN  CAI  CAH  180.00   0.0  0
 B08  CONST_41  HAI  CAI  CAH  CAJ  180.00   0.0  0
 B08  CONST_42  HAQ  CAQ  CAY  CAW    0.00   0.0  0
 B08  CONST_43  HAT  CAT  CAY  CAW    0.00   0.0  0
 B08  CONST_44  HAL  CAL  CAQ  CAY  180.00   0.0  0
 B08  CONST_45  HAR  CAR  CAZ  CAT  180.00   0.0  0
 B08  CONST_46  HAS  CAS  CAX  CAZ    0.00   0.0  0
 B08  CONST_47  HAP  CAP  CAX  CAZ    0.00   0.0  0
 B08  CONST_48  HAK  CAK  CAP  CAX  180.00   0.0  0
 B08  CONST_49  HAM  CAM  CAV  CAS  180.00   0.0  0
 B08  Var_01    CBA  CAU  CAV  CAS   74.43  30.0  2
 B08  Var_02    PBB  CBA  CAU  CAV  -72.16  30.0  3
 B08  Var_03    OAD  PBB  CBA  CAU   94.38  30.0  3
 B08  Var_04    OAF  PBC  CBA  CAU  -50.76  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
 B08  plan-1  CAN  0.020
 B08  plan-1  CAI  0.020
 B08  plan-1  CAH  0.020
 B08  plan-1  CAJ  0.020
 B08  plan-1  CAO  0.020
 B08  plan-1  CAW  0.020
 B08  plan-1  CAY  0.020
 B08  plan-1  HAN  0.020
 B08  plan-1  HAI  0.020
 B08  plan-1  HAH  0.020
 B08  plan-1  HAJ  0.020
 B08  plan-1  HAO  0.020
 B08  plan-2  CAW  0.020
 B08  plan-2  CAY  0.020
 B08  plan-2  CAT  0.020
 B08  plan-2  CAQ  0.020
 B08  plan-2  CAL  0.020
 B08  plan-2  CAR  0.020
 B08  plan-2  CAZ  0.020
 B08  plan-2  CAX  0.020
 B08  plan-2  HAT  0.020
 B08  plan-2  HAQ  0.020
 B08  plan-2  HAL  0.020
 B08  plan-2  HAR  0.020
 B08  plan-3  CAZ  0.020
 B08  plan-3  CAX  0.020
 B08  plan-3  CAS  0.020
 B08  plan-3  CAP  0.020
 B08  plan-3  CAK  0.020
 B08  plan-3  CAM  0.020
 B08  plan-3  CAV  0.020
 B08  plan-3  CAU  0.020
 B08  plan-3  HAS  0.020
 B08  plan-3  HAP  0.020
 B08  plan-3  HAK  0.020
 B08  plan-3  HAM  0.020

