# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 14:59:04 2020
#   Inital geometry file: a 127 line input string
#   Ligand name: [1-hydroxy-2-(1,1':3',1''-terphenyl-3-yloxy)ethane-1,1-diyl]bis(phosphonic acid)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(COc1cccc(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
 B76  B76  '[1-hydroxy-2-(1,1':3',1''-terphenyl-3-yloxy)ethane-1,1-diyl]bis(phosphonic acid)'  ligand  46  30  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_B76
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
 B76  CAN   C  CR16   0  -0.263  -3.6781  -0.8405   7.7688
 B76  CAI   C  CR16   0  -0.257  -4.9798  -0.5541   8.1537
 B76  CAH   C  CR16   0  -0.236  -5.9082  -0.1233   7.2150
 B76  CAJ   C  CR16   0  -0.232  -5.5235   0.0194   5.8882
 B76  CAO   C  CR16   0  -0.234  -4.2213  -0.2658   5.5043
 B76  CAX   C  CR6    0   0.015  -3.2790  -0.7014   6.4382
 B76  CAZ   C  CR6    0  -0.029  -1.8922  -1.0060   6.0288
 B76  CAT   C  CR16   0  -0.256  -1.6305  -1.6051   4.7976
 B76  CAQ   C  CR16   0  -0.296  -0.8183  -0.7065   6.8678
 B76  CAL   C  CR16   0  -0.260   0.4783  -1.0021   6.4765
 B76  CAR   C  CR16   0  -0.328   0.7240  -1.5930   5.2467
 B76  CBA   C  CR6    0   0.181  -0.3314  -1.9015   4.3874
 B76  CAY   C  CR6    0  -0.022  -0.0765  -2.5308   3.0738
 B76  CAS   C  CR16   0  -0.382  -0.8582  -2.1769   1.9709
 B76  CAP   C  CR16   0  -0.315   0.9412  -3.4689   2.9231
 B76  CAK   C  CR16   0  -0.161   1.1649  -4.0429   1.6769
 B76  CAM   C  CR16   0  -0.367   0.3952  -3.6943   0.5840
 B76  CAW   C  CR6    0   0.383  -0.6303  -2.7487   0.7180
 B76  OAV   O  O2     0  -0.440  -1.3218  -2.4640  -0.3816
 B76  CAU   C  CH2    0  -0.206  -2.3752  -1.5141  -0.3112
 B76  CBB   C  CT     0  -0.230  -2.9040  -1.2150  -1.6998
 B76  PBC   P  P      0   1.150  -1.6303  -0.2431  -2.7101
 B76  OAD   O  OP    -1  -0.961  -2.5284   0.9759  -3.1061
 B76  OAE   O  O      0  -0.830  -0.5012   0.1754  -1.7579
 B76  OAA   O  OP    -1  -0.938  -1.1426  -1.0342  -3.9200
 B76  PBD   P  P      0   1.112  -3.6695  -2.7160  -2.5027
 B76  OAF   O  OP    -1  -0.978  -2.5862  -3.7686  -2.7609
 B76  OAG   O  O      0  -0.830  -4.7060  -3.1940  -1.4597
 B76  OAB   O  OP    -1  -1.023  -4.3403  -2.1893  -3.7830
 B76  OAC   O  OH1    0  -0.744  -3.9707  -0.2739  -1.4740
 B76  HAN   H  HCR6   0   0.253  -2.9707  -1.1922   8.5098
 B76  HAI   H  HCR6   0   0.226  -5.2697  -0.6741   9.1897
 B76  HAH   H  HCR6   0   0.256  -6.9237   0.1006   7.5145
 B76  HAJ   H  HCR6   0   0.247  -6.2366   0.3614   5.1490
 B76  HAO   H  HCR6   0   0.255  -3.9314  -0.1290   4.4697
 B76  HAT   H  HCR6   0   0.254  -2.4609  -1.8819   4.1586
 B76  HAQ   H  HCR6   0   0.262  -0.9933  -0.2216   7.8201
 B76  HAL   H  HCR6   0   0.262   1.3064  -0.7545   7.1280
 B76  HAR   H  HCR6   0   0.251   1.7439  -1.7934   4.9445
 B76  HAS   H  HCR6   0   0.265  -1.6262  -1.4261   2.0971
 B76  HAP   H  HCR6   0   0.232   1.5428  -3.7696   3.7714
 B76  HAK   H  HCR6   0   0.239   1.9505  -4.7788   1.5607
 B76  HAM   H  HCR6   0   0.245   0.5724  -4.1445  -0.3850
 B76  HAU1  H  HCH2   0   0.152  -3.1806  -1.9216   0.3156
 B76  HAU2  H  HCH2   0   0.159  -2.0114  -0.5902   0.1526
 B76  HOAC  H  HOH1   0   0.422  -3.6953   0.4489  -2.1001

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
 B76  CAN  CAI   aromatic  1.387  0.020  1.387
 B76  CAN  CAX   aromatic  1.396  0.020  1.396
 B76  CAN  HAN   single    0.930  0.020  1.080
 B76  CAI  CAH   aromatic  1.389  0.020  1.389
 B76  CAI  HAI   single    0.930  0.020  1.080
 B76  CAH  CAJ   aromatic  1.389  0.020  1.389
 B76  CAH  HAH   single    0.930  0.020  1.080
 B76  CAJ  CAO   aromatic  1.387  0.020  1.387
 B76  CAJ  HAJ   single    0.930  0.020  1.080
 B76  CAO  CAX   aromatic  1.396  0.020  1.396
 B76  CAO  HAO   single    0.930  0.020  1.080
 B76  CAX  CAZ   single    1.478  0.020  1.478
 B76  CAZ  CAT   aromatic  1.394  0.020  1.394
 B76  CAZ  CAQ   aromatic  1.395  0.020  1.395
 B76  CAT  CBA   aromatic  1.394  0.020  1.394
 B76  CAT  HAT   single    0.930  0.020  1.080
 B76  CAQ  CAL   aromatic  1.386  0.020  1.386
 B76  CAQ  HAQ   single    0.930  0.020  1.080
 B76  CAL  CAR   aromatic  1.386  0.020  1.386
 B76  CAL  HAL   single    0.930  0.020  1.080
 B76  CAR  CBA   aromatic  1.396  0.020  1.396
 B76  CAR  HAR   single    0.930  0.020  1.080
 B76  CBA  CAY   single    1.479  0.020  1.479
 B76  CAY  CAP   aromatic  1.392  0.020  1.392
 B76  CAY  CAS   aromatic  1.397  0.020  1.397
 B76  CAS  CAW   aromatic  1.396  0.020  1.396
 B76  CAS  HAS   single    0.930  0.020  1.080
 B76  CAP  CAK   aromatic  1.390  0.020  1.390
 B76  CAP  HAP   single    0.930  0.020  1.080
 B76  CAK  CAM   aromatic  1.381  0.020  1.381
 B76  CAK  HAK   single    0.930  0.020  1.080
 B76  CAM  CAW   aromatic  1.401  0.020  1.401
 B76  CAM  HAM   single    0.930  0.020  1.080
 B76  CAW  OAV   single    1.330  0.020  1.330
 B76  OAV  CAU   single    1.420  0.020  1.420
 B76  CAU  CBB   single    1.516  0.020  1.516
 B76  CAU  HAU1  single    0.970  0.020  1.090
 B76  CAU  HAU2  single    0.970  0.020  1.090
 B76  CBB  PBC   single    1.894  0.020  1.894
 B76  CBB  OAC   single    1.440  0.020  1.440
 B76  CBB  PBD   single    1.866  0.020  1.866
 B76  PBC  OAE   deloc     1.535  0.020  1.535
 B76  PBC  OAA   deloc     1.526  0.020  1.526
 B76  PBC  OAD   deloc     1.565  0.020  1.565
 B76  PBD  OAG   deloc     1.546  0.020  1.546
 B76  PBD  OAB   deloc     1.538  0.020  1.538
 B76  PBD  OAF   deloc     1.532  0.020  1.532
 B76  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
 B76  HAN   CAN  CAX   119.85  3.000
 B76  HAN   CAN  CAI   119.34  3.000
 B76  CAX   CAN  CAI   120.80  3.000
 B76  HAI   CAI  CAH   120.15  3.000
 B76  HAI   CAI  CAN   119.60  3.000
 B76  CAH   CAI  CAN   120.25  3.000
 B76  HAH   CAH  CAJ   120.21  3.000
 B76  HAH   CAH  CAI   120.29  3.000
 B76  CAJ   CAH  CAI   119.50  3.000
 B76  HAJ   CAJ  CAO   119.63  3.000
 B76  HAJ   CAJ  CAH   120.15  3.000
 B76  CAO   CAJ  CAH   120.22  3.000
 B76  HAO   CAO  CAX   119.84  3.000
 B76  HAO   CAO  CAJ   119.32  3.000
 B76  CAX   CAO  CAJ   120.83  3.000
 B76  CAZ   CAX  CAO   120.82  3.000
 B76  CAZ   CAX  CAN   120.78  3.000
 B76  CAO   CAX  CAN   118.40  3.000
 B76  CAQ   CAZ  CAT   118.61  3.000
 B76  CAQ   CAZ  CAX   120.76  3.000
 B76  CAT   CAZ  CAX   120.63  3.000
 B76  HAT   CAT  CBA   119.09  3.000
 B76  HAT   CAT  CAZ   119.12  3.000
 B76  CBA   CAT  CAZ   121.75  3.000
 B76  HAQ   CAQ  CAL   119.67  3.000
 B76  HAQ   CAQ  CAZ   120.03  3.000
 B76  CAL   CAQ  CAZ   120.29  3.000
 B76  HAL   CAL  CAR   119.73  3.000
 B76  HAL   CAL  CAQ   119.79  3.000
 B76  CAR   CAL  CAQ   120.47  3.000
 B76  HAR   CAR  CBA   119.98  3.000
 B76  HAR   CAR  CAL   119.57  3.000
 B76  CBA   CAR  CAL   120.43  3.000
 B76  CAY   CBA  CAR   120.71  3.000
 B76  CAY   CBA  CAT   120.83  3.000
 B76  CAR   CBA  CAT   118.46  3.000
 B76  CAP   CAY  CAS   119.61  3.000
 B76  CAS   CAY  CBA   119.79  3.000
 B76  CAP   CAY  CBA   120.59  3.000
 B76  HAS   CAS  CAW   120.34  3.000
 B76  HAS   CAS  CAY   118.75  3.000
 B76  CAW   CAS  CAY   120.88  3.000
 B76  HAP   CAP  CAK   119.89  3.000
 B76  HAP   CAP  CAY   120.57  3.000
 B76  CAK   CAP  CAY   119.53  3.000
 B76  HAK   CAK  CAM   119.40  3.000
 B76  HAK   CAK  CAP   119.58  3.000
 B76  CAM   CAK  CAP   121.02  3.000
 B76  HAM   CAM  CAW   119.07  3.000
 B76  HAM   CAM  CAK   120.78  3.000
 B76  CAW   CAM  CAK   120.15  3.000
 B76  OAV   CAW  CAM   116.48  3.000
 B76  OAV   CAW  CAS   124.71  3.000
 B76  CAM   CAW  CAS   118.80  3.000
 B76  CAU   OAV  CAW   119.20  3.000
 B76  HAU2  CAU  HAU1  108.34  3.000
 B76  HAU2  CAU  CBB   109.70  3.000
 B76  HAU1  CAU  CBB   109.88  3.000
 B76  HAU2  CAU  OAV   109.80  3.000
 B76  HAU1  CAU  OAV   108.90  3.000
 B76  CBB   CAU  OAV   110.20  3.000
 B76  OAC   CBB  PBD   106.81  3.000
 B76  PBD   CBB  PBC   117.32  3.000
 B76  OAC   CBB  PBC   104.26  3.000
 B76  PBD   CBB  CAU   112.24  3.000
 B76  OAC   CBB  CAU   104.11  3.000
 B76  PBC   CBB  CAU   110.81  3.000
 B76  OAA   PBC  OAE   113.46  3.000
 B76  OAA   PBC  OAD   112.75  3.000
 B76  OAE   PBC  OAD   111.52  3.000
 B76  OAD   PBC  CBB    98.55  3.000
 B76  OAA   PBC  CBB   111.83  3.000
 B76  OAE   PBC  CBB   107.68  3.000
 B76  OAB   PBD  OAG   112.02  3.000
 B76  OAB   PBD  OAF   113.78  3.000
 B76  OAG   PBD  OAF   112.03  3.000
 B76  OAF   PBD  CBB   109.57  3.000
 B76  OAB   PBD  CBB   105.16  3.000
 B76  OAG   PBD  CBB   103.50  3.000
 B76  HOAC  OAC  CBB    99.85  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
 B76  CONST_01  CAJ  CAH  CAI  CAN    0.00   0.0  0
 B76  CONST_02  CAJ  CAO  CAX  CAN    0.00   0.0  0
 B76  CONST_05  CAO  CAX  CAN  CAI    0.00   0.0  0
 B76  CONST_06  CAZ  CAX  CAN  CAI  180.00   0.0  0
 B76  CONST_07  CAO  CAJ  CAH  CAI    0.00   0.0  0
 B76  CONST_08  CAX  CAN  CAI  CAH    0.00   0.0  0
 B76  CONST_09  CAX  CAO  CAJ  CAH    0.00   0.0  0
 B76  CONST_10  CAZ  CAX  CAO  CAJ  180.00   0.0  0
 B76  CONST_13  CBA  CAT  CAZ  CAX  180.00   0.0  0
 B76  CONST_14  CAL  CAQ  CAZ  CAX  180.00   0.0  0
 B76  CONST_15  CAR  CBA  CAT  CAZ    0.00   0.0  0
 B76  CONST_16  CAY  CBA  CAT  CAZ  180.00   0.0  0
 B76  CONST_17  CAR  CAL  CAQ  CAZ    0.00   0.0  0
 B76  CONST_18  CAL  CAQ  CAZ  CAT    0.00   0.0  0
 B76  CONST_19  CAL  CAR  CBA  CAT    0.00   0.0  0
 B76  CONST_22  CBA  CAT  CAZ  CAQ    0.00   0.0  0
 B76  CONST_23  CBA  CAR  CAL  CAQ    0.00   0.0  0
 B76  CONST_24  CAY  CBA  CAR  CAL  180.00   0.0  0
 B76  CONST_27  CAK  CAP  CAY  CBA  180.00   0.0  0
 B76  CONST_28  CAW  CAS  CAY  CBA  180.00   0.0  0
 B76  CONST_29  CAM  CAK  CAP  CAY    0.00   0.0  0
 B76  CONST_30  CAM  CAW  CAS  CAY    0.00   0.0  0
 B76  CONST_31  CAK  CAP  CAY  CAS    0.00   0.0  0
 B76  CONST_32  CAK  CAM  CAW  CAS    0.00   0.0  0
 B76  CONST_33  CAW  CAS  CAY  CAP    0.00   0.0  0
 B76  CONST_34  CAW  CAM  CAK  CAP    0.00   0.0  0
 B76  CONST_35  OAV  CAW  CAS  CAY  180.00   0.0  0
 B76  CONST_36  OAV  CAW  CAM  CAK  180.00   0.0  0
 B76  CONST_37  HAH  CAH  CAI  CAN  180.00   0.0  0
 B76  CONST_38  HAO  CAO  CAX  CAN  180.00   0.0  0
 B76  CONST_39  HAJ  CAJ  CAH  CAI  180.00   0.0  0
 B76  CONST_40  HAN  CAN  CAI  CAH  180.00   0.0  0
 B76  CONST_41  HAI  CAI  CAH  CAJ  180.00   0.0  0
 B76  CONST_42  HAT  CAT  CAZ  CAX    0.00   0.0  0
 B76  CONST_43  HAQ  CAQ  CAZ  CAX    0.00   0.0  0
 B76  CONST_44  HAL  CAL  CAQ  CAZ  180.00   0.0  0
 B76  CONST_45  HAR  CAR  CBA  CAT  180.00   0.0  0
 B76  CONST_46  HAP  CAP  CAY  CBA    0.00   0.0  0
 B76  CONST_47  HAS  CAS  CAY  CBA    0.00   0.0  0
 B76  CONST_48  HAK  CAK  CAP  CAY  180.00   0.0  0
 B76  CONST_49  HAM  CAM  CAW  CAS  180.00   0.0  0
 B76  Var_01    CBB  CAU  OAV  CAW  172.81  30.0  3
 B76  Var_02    PBC  CBB  CAU  OAV  -69.67  30.0  3
 B76  Var_03    OAE  PBC  CBB  CAU   -9.29  30.0  3
 B76  Var_04    OAG  PBD  CBB  CAU   53.65  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
 B76  plan-1  CAN  0.020
 B76  plan-1  CAI  0.020
 B76  plan-1  CAH  0.020
 B76  plan-1  CAJ  0.020
 B76  plan-1  CAO  0.020
 B76  plan-1  CAX  0.020
 B76  plan-1  CAZ  0.020
 B76  plan-1  HAN  0.020
 B76  plan-1  HAI  0.020
 B76  plan-1  HAH  0.020
 B76  plan-1  HAJ  0.020
 B76  plan-1  HAO  0.020
 B76  plan-2  CAX  0.020
 B76  plan-2  CAZ  0.020
 B76  plan-2  CAT  0.020
 B76  plan-2  CAQ  0.020
 B76  plan-2  CAL  0.020
 B76  plan-2  CAR  0.020
 B76  plan-2  CBA  0.020
 B76  plan-2  CAY  0.020
 B76  plan-2  HAT  0.020
 B76  plan-2  HAQ  0.020
 B76  plan-2  HAL  0.020
 B76  plan-2  HAR  0.020
 B76  plan-3  CBA  0.020
 B76  plan-3  CAY  0.020
 B76  plan-3  CAS  0.020
 B76  plan-3  CAP  0.020
 B76  plan-3  CAK  0.020
 B76  plan-3  CAM  0.020
 B76  plan-3  CAW  0.020
 B76  plan-3  OAV  0.020
 B76  plan-3  HAS  0.020
 B76  plan-3  HAP  0.020
 B76  plan-3  HAK  0.020
 B76  plan-3  HAM  0.020

