# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 06:44:52 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: [hydroxy(1,1':3',1''-terphenyl-3-yl)methanediyl]bis(phosphonic acid)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(c1cccc(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
 40B  40B  '[hydroxy(1,1':3',1''-terphenyl-3-yl)methanediyl]bis(phosphonic acid)'  ligand  42  28  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_40B
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
 40B  OAD  O  O      0  -0.909  -4.7652   0.6557   2.5068
 40B  PBC  P  P      0   1.182  -3.7321  -0.3507   1.9905
 40B  OAE  O  OP    -1  -0.927  -2.5633  -0.5401   2.9747
 40B  OAA  O  OP    -1  -0.909  -4.3455  -1.6850   1.5311
 40B  CBB  C  CT     0  -0.390  -2.9391   0.4217   0.4673
 40B  PBD  P  P      0   1.152  -4.0358   0.5089  -1.0832
 40B  OAF  O  OP    -1  -0.912  -3.4879   1.8587  -1.6469
 40B  OAG  O  OP    -1  -0.883  -3.7375  -0.6840  -1.9926
 40B  OAB  O  O      0  -0.885  -5.5019   0.6171  -0.6710
 40B  OAC  O  OH1    0  -0.740  -2.6549   1.7899   0.7566
 40B  CAU  C  C      0   0.176  -1.6722  -0.2976   0.1125
 40B  CAR  C  C1     0  -0.417  -0.4660   0.3816  -0.0387
 40B  CAL  C  C1     0  -0.285  -1.6537  -1.6838  -0.0926
 40B  CAJ  C  C1     0  -0.253  -0.4840  -2.3410  -0.4291
 40B  CAM  C  C1     0  -0.355   0.7099  -1.6437  -0.5851
 40B  CAV  C  C      0   0.106   0.7244  -0.2656  -0.3871
 40B  CAW  C  CR6    0   0.114   1.9765   0.5035  -0.5457
 40B  CBA  C  CR16   0  -0.392   3.2026  -0.0438  -0.1665
 40B  CAN  C  CR16   0  -0.330   1.9688   1.7963  -1.0745
 40B  CAK  C  CR16   0  -0.225   3.1504   2.5080  -1.2161
 40B  CAQ  C  CR16   0  -0.330   4.3608   1.9471  -0.8384
 40B  CAZ  C  CR6    0   0.115   4.3994   0.6569  -0.3081
 40B  CAY  C  CR6    0   0.085   5.6803   0.0449   0.1019
 40B  CAP  C  CR16   0  -0.311   5.9187  -1.3159  -0.1014
 40B  CAI  C  CR16   0  -0.240   7.1203  -1.8934   0.2817
 40B  CAH  C  CR16   0  -0.268   8.1095  -1.1199   0.8749
 40B  CAO  C  CR16   0  -0.239   7.8857   0.2351   1.0813
 40B  CAX  C  CR16   0  -0.313   6.6830   0.8113   0.6993
 40B  H5   H  HOH1   0   0.409  -2.8139   2.1932  -0.1341
 40B  H6   H  H      0   0.216  -0.4488   1.4478   0.1447
 40B  H7   H  H      0   0.224  -2.5711  -2.2355   0.0488
 40B  H8   H  H      0   0.227  -0.4963  -3.4140  -0.5822
 40B  H9   H  H      0   0.229   1.6112  -2.1685  -0.8786
 40B  H10  H  HCR6   0   0.248   3.2206  -1.0286   0.2856
 40B  H11  H  HCR6   0   0.251   1.0364   2.2420  -1.3968
 40B  H12  H  HCR6   0   0.255   3.1298   3.5034  -1.6412
 40B  H13  H  HCR6   0   0.251   5.2776   2.5062  -0.9766
 40B  H14  H  HCR6   0   0.254   5.1651  -1.9271  -0.5824
 40B  H15  H  HCR6   0   0.257   7.2868  -2.9486   0.1078
 40B  H16  H  HCR6   0   0.257   9.0472  -1.5691   1.1750
 40B  H17  H  HCR6   0   0.257   8.6476   0.8456   1.5487
 40B  H18  H  HCR6   0   0.253   6.5162   1.8646   0.8881

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
 40B  OAD  PBC  deloc     1.532  0.020  1.532
 40B  CAK  CAQ  aromatic  1.387  0.020  1.387
 40B  CAK  CAN  aromatic  1.387  0.020  1.387
 40B  OAA  PBC  deloc     1.539  0.020  1.539
 40B  PBC  OAE  deloc     1.540  0.020  1.540
 40B  PBC  CBB  single    1.883  0.020  1.883
 40B  CAQ  CAZ  aromatic  1.395  0.020  1.395
 40B  CAN  CAW  aromatic  1.397  0.020  1.397
 40B  CAP  CAI  aromatic  1.387  0.020  1.387
 40B  CAP  CAY  aromatic  1.396  0.020  1.396
 40B  CAI  CAH  aromatic  1.389  0.020  1.389
 40B  OAC  CBB  single    1.427  0.020  1.427
 40B  CAZ  CAY  single    1.478  0.020  1.478
 40B  CAZ  CBA  aromatic  1.394  0.020  1.394
 40B  CAW  CBA  aromatic  1.395  0.020  1.395
 40B  CAW  CAV  single    1.478  0.020  1.478
 40B  CAY  CAX  aromatic  1.396  0.020  1.396
 40B  CBB  CAU  single    1.499  0.020  1.499
 40B  CBB  PBD  single    1.901  0.020  1.901
 40B  CAR  CAV  aromatic  1.399  0.020  1.399
 40B  CAR  CAU  aromatic  1.393  0.020  1.393
 40B  CAV  CAM  aromatic  1.392  0.020  1.392
 40B  CAU  CAL  aromatic  1.401  0.020  1.401
 40B  CAH  CAO  aromatic  1.389  0.020  1.389
 40B  CAM  CAJ  aromatic  1.391  0.020  1.391
 40B  CAL  CAJ  aromatic  1.383  0.020  1.383
 40B  OAB  PBD  deloc     1.527  0.020  1.527
 40B  CAX  CAO  aromatic  1.387  0.020  1.387
 40B  PBD  OAF  deloc     1.562  0.020  1.562
 40B  PBD  OAG  deloc     1.529  0.020  1.529
 40B  OAC  H5   single    0.850  0.020  0.980
 40B  CAR  H6   single    0.930  0.020  1.080
 40B  CAL  H7   single    0.930  0.020  1.080
 40B  CAJ  H8   single    0.930  0.020  1.080
 40B  CAM  H9   single    0.930  0.020  1.080
 40B  CBA  H10  single    0.930  0.020  1.080
 40B  CAN  H11  single    0.930  0.020  1.080
 40B  CAK  H12  single    0.930  0.020  1.080
 40B  CAQ  H13  single    0.930  0.020  1.080
 40B  CAP  H14  single    0.930  0.020  1.080
 40B  CAI  H15  single    0.930  0.020  1.080
 40B  CAH  H16  single    0.930  0.020  1.080
 40B  CAO  H17  single    0.930  0.020  1.080
 40B  CAX  H18  single    0.930  0.020  1.080

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
 40B  CBB  PBC  OAA  106.38  3.000
 40B  CBB  PBC  OAE  104.35  3.000
 40B  OAA  PBC  OAE  112.76  3.000
 40B  CBB  PBC  OAD  106.69  3.000
 40B  OAE  PBC  OAD  112.17  3.000
 40B  OAA  PBC  OAD  113.67  3.000
 40B  CAU  CBB  OAC  109.85  3.000
 40B  CAU  CBB  PBD  108.45  3.000
 40B  OAC  CBB  PBD  103.66  3.000
 40B  PBD  CBB  PBC  115.82  3.000
 40B  CAU  CBB  PBC  110.52  3.000
 40B  OAC  CBB  PBC  108.25  3.000
 40B  OAB  PBD  OAG  113.77  3.000
 40B  OAG  PBD  OAF  113.02  3.000
 40B  OAB  PBD  OAF  111.90  3.000
 40B  OAG  PBD  CBB  109.67  3.000
 40B  OAF  PBD  CBB   97.56  3.000
 40B  OAB  PBD  CBB  109.69  3.000
 40B  H5   OAC  CBB  100.14  3.000
 40B  CAL  CAU  CAR  117.08  3.000
 40B  CAL  CAU  CBB  121.35  3.000
 40B  CAR  CAU  CBB  121.58  3.000
 40B  H6   CAR  CAV  118.99  3.000
 40B  H6   CAR  CAU  118.42  3.000
 40B  CAV  CAR  CAU  122.58  3.000
 40B  H7   CAL  CAJ  120.50  3.000
 40B  H7   CAL  CAU  118.36  3.000
 40B  CAJ  CAL  CAU  121.11  3.000
 40B  H8   CAJ  CAM  119.34  3.000
 40B  H8   CAJ  CAL  119.68  3.000
 40B  CAM  CAJ  CAL  120.98  3.000
 40B  H9   CAM  CAV  120.62  3.000
 40B  H9   CAM  CAJ  120.09  3.000
 40B  CAV  CAM  CAJ  119.28  3.000
 40B  CAW  CAV  CAM  120.57  3.000
 40B  CAM  CAV  CAR  118.97  3.000
 40B  CAW  CAV  CAR  120.45  3.000
 40B  CAN  CAW  CBA  118.09  3.000
 40B  CBA  CAW  CAV  120.74  3.000
 40B  CAN  CAW  CAV  121.17  3.000
 40B  H10  CBA  CAZ  119.01  3.000
 40B  H10  CBA  CAW  118.98  3.000
 40B  CAZ  CBA  CAW  121.98  3.000
 40B  H11  CAN  CAK  119.49  3.000
 40B  H11  CAN  CAW  119.90  3.000
 40B  CAK  CAN  CAW  120.60  3.000
 40B  H12  CAK  CAQ  119.71  3.000
 40B  H12  CAK  CAN  119.73  3.000
 40B  CAQ  CAK  CAN  120.56  3.000
 40B  H13  CAQ  CAZ  120.17  3.000
 40B  H13  CAQ  CAK  119.71  3.000
 40B  CAZ  CAQ  CAK  120.11  3.000
 40B  CAY  CAZ  CAQ  120.82  3.000
 40B  CAY  CAZ  CBA  120.52  3.000
 40B  CAQ  CAZ  CBA  118.66  3.000
 40B  CAX  CAY  CAP  118.33  3.000
 40B  CAX  CAY  CAZ  120.92  3.000
 40B  CAP  CAY  CAZ  120.75  3.000
 40B  H14  CAP  CAI  119.37  3.000
 40B  H14  CAP  CAY  119.73  3.000
 40B  CAI  CAP  CAY  120.89  3.000
 40B  H15  CAI  CAH  120.14  3.000
 40B  H15  CAI  CAP  119.65  3.000
 40B  CAH  CAI  CAP  120.21  3.000
 40B  H16  CAH  CAO  120.22  3.000
 40B  H16  CAH  CAI  120.30  3.000
 40B  CAO  CAH  CAI  119.48  3.000
 40B  H17  CAO  CAX  119.67  3.000
 40B  H17  CAO  CAH  120.06  3.000
 40B  CAX  CAO  CAH  120.27  3.000
 40B  H18  CAX  CAO  119.30  3.000
 40B  H18  CAX  CAY  119.86  3.000
 40B  CAO  CAX  CAY  120.83  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
 40B  CONST_01  CAW  CAV  CAR  CAU   180.00   0.0  0
 40B  CONST_02  CAM  CAV  CAR  CAU     0.00   0.0  0
 40B  CONST_03  CAM  CAJ  CAL  CAU     0.00   0.0  0
 40B  CONST_06  CAJ  CAM  CAV  CAR     0.00   0.0  0
 40B  CONST_07  CAJ  CAL  CAU  CAR     0.00   0.0  0
 40B  CONST_08  CAV  CAR  CAU  CAL     0.00   0.0  0
 40B  CONST_09  CAV  CAM  CAJ  CAL     0.00   0.0  0
 40B  CONST_10  CAW  CAV  CAM  CAJ   180.00   0.0  0
 40B  CONST_13  CAK  CAN  CAW  CAV   180.00   0.0  0
 40B  CONST_14  CAZ  CBA  CAW  CAV   180.00   0.0  0
 40B  CONST_15  CAQ  CAK  CAN  CAW     0.00   0.0  0
 40B  CONST_16  CAQ  CAZ  CBA  CAW     0.00   0.0  0
 40B  CONST_17  CAY  CAZ  CBA  CAW   180.00   0.0  0
 40B  CONST_18  CAK  CAQ  CAZ  CBA     0.00   0.0  0
 40B  CONST_21  CAK  CAN  CAW  CBA     0.00   0.0  0
 40B  CONST_22  CAZ  CAQ  CAK  CAN     0.00   0.0  0
 40B  CONST_23  CAZ  CBA  CAW  CAN     0.00   0.0  0
 40B  CONST_24  CAY  CAZ  CAQ  CAK   180.00   0.0  0
 40B  CONST_27  CAI  CAP  CAY  CAZ   180.00   0.0  0
 40B  CONST_28  CAO  CAX  CAY  CAZ   180.00   0.0  0
 40B  CONST_29  CAH  CAI  CAP  CAY     0.00   0.0  0
 40B  CONST_30  CAH  CAO  CAX  CAY     0.00   0.0  0
 40B  CONST_31  CAO  CAH  CAI  CAP     0.00   0.0  0
 40B  CONST_32  CAO  CAX  CAY  CAP     0.00   0.0  0
 40B  CONST_33  CAX  CAY  CAP  CAI     0.00   0.0  0
 40B  CONST_34  CAX  CAO  CAH  CAI     0.00   0.0  0
 40B  CONST_35  CAV  CAR  CAU  CBB   180.00   0.0  0
 40B  CONST_36  CAJ  CAL  CAU  CBB   180.00   0.0  0
 40B  CONST_37  H8   CAJ  CAL  CAU   180.00   0.0  0
 40B  CONST_38  H9   CAM  CAV  CAR   180.00   0.0  0
 40B  CONST_39  H7   CAL  CAU  CAR   180.00   0.0  0
 40B  CONST_40  H6   CAR  CAU  CAL   180.00   0.0  0
 40B  CONST_41  H11  CAN  CAW  CAV     0.00   0.0  0
 40B  CONST_42  H10  CBA  CAW  CAV     0.00   0.0  0
 40B  CONST_43  H12  CAK  CAN  CAW   180.00   0.0  0
 40B  CONST_44  H13  CAQ  CAZ  CBA   180.00   0.0  0
 40B  CONST_45  H14  CAP  CAY  CAZ     0.00   0.0  0
 40B  CONST_46  H18  CAX  CAY  CAZ     0.00   0.0  0
 40B  CONST_47  H15  CAI  CAP  CAY   180.00   0.0  0
 40B  CONST_48  H17  CAO  CAX  CAY   180.00   0.0  0
 40B  CONST_49  H16  CAH  CAI  CAP   180.00   0.0  0
 40B  Var_01    CAR  CAU  CBB  PBC  -126.02  30.0  2
 40B  Var_02    CAU  CBB  PBC  OAD   164.39  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
 40B  plan-1  CBB  0.020
 40B  plan-1  CAU  0.020
 40B  plan-1  CAR  0.020
 40B  plan-1  CAL  0.020
 40B  plan-1  CAJ  0.020
 40B  plan-1  CAM  0.020
 40B  plan-1  CAV  0.020
 40B  plan-1  CAW  0.020
 40B  plan-1  H6   0.020
 40B  plan-1  H7   0.020
 40B  plan-1  H8   0.020
 40B  plan-1  H9   0.020
 40B  plan-2  CAV  0.020
 40B  plan-2  CAW  0.020
 40B  plan-2  CBA  0.020
 40B  plan-2  CAN  0.020
 40B  plan-2  CAK  0.020
 40B  plan-2  CAQ  0.020
 40B  plan-2  CAZ  0.020
 40B  plan-2  CAY  0.020
 40B  plan-2  H10  0.020
 40B  plan-2  H11  0.020
 40B  plan-2  H12  0.020
 40B  plan-2  H13  0.020
 40B  plan-3  CAZ  0.020
 40B  plan-3  CAY  0.020
 40B  plan-3  CAP  0.020
 40B  plan-3  CAI  0.020
 40B  plan-3  CAH  0.020
 40B  plan-3  CAO  0.020
 40B  plan-3  CAX  0.020
 40B  plan-3  H14  0.020
 40B  plan-3  H15  0.020
 40B  plan-3  H16  0.020
 40B  plan-3  H17  0.020
 40B  plan-3  H18  0.020

