# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 10:02:43 2022
#   Inital geometry file: a 121 line input string
#   Ligand name: [2-(3-dibenzo[b,d]furan-4-ylphenyl)-1-hydroxyethane-1,1-diyl]bis(phosphonic acid)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(Cc1cccc(c1)c2cccc3c2oc4ccccc34)([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
 B29  B29  '[2-(3-dibenzo[b,d]furan-4-ylphenyl)-1-hydroxyethane-1,1-diyl]bis(phosphonic acid)'  ligand  44  30  .  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_B29
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
 B29  CAY   C  CR56   0   0.184  4.8315  -0.1976   0.0709
 B29  CAP   C  CR16   0  -0.474  5.3861  -1.1149   0.9581
 B29  CAI   C  CR16   0  -0.081  6.7237  -1.4467   0.8100
 B29  CAH   C  CR16   0  -0.398  7.4992  -0.8756  -0.2037
 B29  CAO   C  CR16   0  -0.321  6.9642   0.0422  -1.0973
 B29  CAX   C  CR56   0   0.352  5.6291   0.3583  -0.9307
 B29  OAT   O  O      0  -0.490  4.9245   1.2303  -1.6969
 B29  CBA   C  CR56   0   0.431  3.6550   1.2503  -1.2057
 B29  CAZ   C  CR56   0  -0.104  3.5268   0.3944  -0.1089
 B29  CAQ   C  CR16   0  -0.349  2.3082   0.2942   0.5533
 B29  CAK   C  CR16   0  -0.220  1.2559   1.0656   0.0885
 B29  CAN   C  CR16   0  -0.269  1.4138   1.9148  -1.0074
 B29  CAW   C  CR6    0  -0.132  2.6204   2.0379  -1.6988
 B29  CAV   C  CR6    0   0.148  2.7702   2.9647  -2.8377
 B29  CAR   C  CR16   0  -0.372  2.1970   4.2327  -2.7624
 B29  CAM   C  CR16   0  -0.335  3.4652   2.5981  -3.9928
 B29  CAJ   C  CR16   0  -0.268  3.5726   3.4984  -5.0412
 B29  CAL   C  CR16   0  -0.341  2.9911   4.7570  -4.9492
 B29  CAU   C  CR6    0   0.127  2.2783   5.1415  -3.8154
 B29  CAS   C  CH2    0  -0.507  1.6386   6.4980  -3.7463
 B29  CBB   C  CT     0  -0.291  2.4659   7.5800  -3.0132
 B29  PBC   P  P      0   1.156  2.4594   7.2828  -1.1498
 B29  OAD   O  O      0  -0.924  3.7850   6.4674  -1.0326
 B29  OAE   O  OP    -1  -0.968  1.2084   6.4686  -0.7733
 B29  OAA   O  OP    -1  -0.813  2.5436   8.6070  -0.3887
 B29  PBD   P  P      0   1.178  1.8264   9.2518  -3.5547
 B29  OAF   O  O      0  -0.916  1.8252   9.2054  -5.1003
 B29  OAG   O  OP    -1  -0.991  0.4022   9.3379  -2.9806
 B29  OAB   O  OP    -1  -0.905  2.7925  10.3232  -3.0337
 B29  OAC   O  OH1    0  -0.716  3.8383   7.4633  -3.3990
 B29  HAP   H  HCR6   0   0.238  4.7896  -1.5600   1.7439
 B29  HAI   H  HCR6   0   0.270  7.1781  -2.1576   1.4872
 B29  HAH   H  HCR6   0   0.263  8.5404  -1.1543  -0.2962
 B29  HAO   H  HCR6   0   0.291  7.5631   0.4870  -1.8809
 B29  HAQ   H  HCR6   0   0.250  2.1872  -0.3607   1.4065
 B29  HAK   H  HCR6   0   0.254  0.2922   1.0112   0.5773
 B29  HAN   H  HCR6   0   0.255  0.5640   2.4941  -1.3456
 B29  HAR   H  HCR6   0   0.234  1.6807   4.5507  -1.8639
 B29  HAM   H  HCR6   0   0.240  3.8991   1.6112  -4.0883
 B29  HAJ   H  HCR6   0   0.248  4.1081   3.2132  -5.9385
 B29  HAL   H  HCR6   0   0.203  3.0759   5.4474  -5.7803
 B29  HAS1  H  HCH2   0   0.237  0.6614   6.4299  -3.2688
 B29  HAS2  H  HCH2   0   0.224  1.4744   6.8418  -4.7714
 B29  HOAC  H  HOH1   0   0.404  4.1881   6.9418  -2.6370

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
 B29  CAY  CAX   aromatic  1.396  0.020  1.396
 B29  CAY  CAP   aromatic  1.391  0.020  1.391
 B29  CAY  CAZ   aromatic  1.444  0.020  1.444
 B29  CAP  CAI   aromatic  1.386  0.020  1.386
 B29  CAP  HAP   single    0.930  0.020  1.080
 B29  CAI  CAH   aromatic  1.398  0.020  1.398
 B29  CAI  HAI   single    0.930  0.020  1.080
 B29  CAH  CAO   aromatic  1.388  0.020  1.388
 B29  CAH  HAH   single    0.930  0.020  1.080
 B29  CAO  CAX   aromatic  1.382  0.020  1.382
 B29  CAO  HAO   single    0.930  0.020  1.080
 B29  CAX  OAT   aromatic  1.358  0.020  1.358
 B29  OAT  CBA   aromatic  1.361  0.020  1.361
 B29  CBA  CAZ   aromatic  1.397  0.020  1.397
 B29  CBA  CAW   aromatic  1.391  0.020  1.391
 B29  CAZ  CAQ   aromatic  1.391  0.020  1.391
 B29  CAQ  CAK   aromatic  1.385  0.020  1.385
 B29  CAQ  HAQ   single    0.930  0.020  1.080
 B29  CAK  CAN   aromatic  1.395  0.020  1.395
 B29  CAK  HAK   single    0.930  0.020  1.080
 B29  CAN  CAW   aromatic  1.396  0.020  1.396
 B29  CAN  HAN   single    0.930  0.020  1.080
 B29  CAW  CAV   single    1.476  0.020  1.476
 B29  CAV  CAM   aromatic  1.397  0.020  1.397
 B29  CAV  CAR   aromatic  1.394  0.020  1.394
 B29  CAR  CAU   aromatic  1.393  0.020  1.393
 B29  CAR  HAR   single    0.930  0.020  1.080
 B29  CAM  CAJ   aromatic  1.386  0.020  1.386
 B29  CAM  HAM   single    0.930  0.020  1.080
 B29  CAJ  CAL   aromatic  1.389  0.020  1.389
 B29  CAJ  HAJ   single    0.930  0.020  1.080
 B29  CAL  CAU   aromatic  1.393  0.020  1.393
 B29  CAL  HAL   single    0.930  0.020  1.080
 B29  CAU  CAS   single    1.501  0.020  1.501
 B29  CAS  CBB   single    1.547  0.020  1.547
 B29  CAS  HAS1  single    0.970  0.020  1.090
 B29  CAS  HAS2  single    0.970  0.020  1.090
 B29  CBB  PBC   single    1.887  0.020  1.887
 B29  CBB  PBD   single    1.870  0.020  1.870
 B29  CBB  OAC   single    1.430  0.020  1.430
 B29  PBC  OAD   deloc     1.561  0.020  1.561
 B29  PBC  OAA   deloc     1.530  0.020  1.530
 B29  PBC  OAE   deloc     1.539  0.020  1.539
 B29  PBD  OAF   deloc     1.546  0.020  1.546
 B29  PBD  OAG   deloc     1.538  0.020  1.538
 B29  PBD  OAB   deloc     1.534  0.020  1.534
 B29  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
 B29  CAZ   CAY  CAX   105.29  3.000
 B29  CAZ   CAY  CAP   135.22  3.000
 B29  CAX   CAY  CAP   119.49  3.000
 B29  HAP   CAP  CAI   120.73  3.000
 B29  HAP   CAP  CAY   120.96  3.000
 B29  CAI   CAP  CAY   118.31  3.000
 B29  HAI   CAI  CAH   119.29  3.000
 B29  HAI   CAI  CAP   119.72  3.000
 B29  CAH   CAI  CAP   120.99  3.000
 B29  HAH   CAH  CAO   119.09  3.000
 B29  HAH   CAH  CAI   119.38  3.000
 B29  CAO   CAH  CAI   121.53  3.000
 B29  HAO   CAO  CAX   121.87  3.000
 B29  HAO   CAO  CAH   121.65  3.000
 B29  CAX   CAO  CAH   116.48  3.000
 B29  OAT   CAX  CAO   125.46  3.000
 B29  OAT   CAX  CAY   111.36  3.000
 B29  CAO   CAX  CAY   123.19  3.000
 B29  CBA   OAT  CAX   106.84  3.000
 B29  CAW   CBA  CAZ   123.85  3.000
 B29  CAW   CBA  OAT   125.04  3.000
 B29  CAZ   CBA  OAT   111.09  3.000
 B29  CAQ   CAZ  CBA   119.89  3.000
 B29  CAQ   CAZ  CAY   134.67  3.000
 B29  CBA   CAZ  CAY   105.42  3.000
 B29  HAQ   CAQ  CAK   121.10  3.000
 B29  HAQ   CAQ  CAZ   121.13  3.000
 B29  CAK   CAQ  CAZ   117.77  3.000
 B29  HAK   CAK  CAN   119.09  3.000
 B29  HAK   CAK  CAQ   119.81  3.000
 B29  CAN   CAK  CAQ   121.10  3.000
 B29  HAN   CAN  CAW   118.46  3.000
 B29  HAN   CAN  CAK   118.83  3.000
 B29  CAW   CAN  CAK   122.71  3.000
 B29  CAV   CAW  CAN   121.68  3.000
 B29  CAV   CAW  CBA   123.62  3.000
 B29  CAN   CAW  CBA   114.68  3.000
 B29  CAM   CAV  CAR   119.21  3.000
 B29  CAR   CAV  CAW   119.20  3.000
 B29  CAM   CAV  CAW   121.58  3.000
 B29  HAR   CAR  CAU   117.57  3.000
 B29  HAR   CAR  CAV   120.50  3.000
 B29  CAU   CAR  CAV   121.92  3.000
 B29  HAM   CAM  CAJ   119.64  3.000
 B29  HAM   CAM  CAV   120.78  3.000
 B29  CAJ   CAM  CAV   119.57  3.000
 B29  HAJ   CAJ  CAL   120.01  3.000
 B29  HAJ   CAJ  CAM   119.60  3.000
 B29  CAL   CAJ  CAM   120.39  3.000
 B29  HAL   CAL  CAU   119.22  3.000
 B29  HAL   CAL  CAJ   119.57  3.000
 B29  CAU   CAL  CAJ   121.20  3.000
 B29  CAS   CAU  CAL   120.32  3.000
 B29  CAS   CAU  CAR   121.99  3.000
 B29  CAL   CAU  CAR   117.70  3.000
 B29  HAS2  CAS  HAS1  107.21  3.000
 B29  HAS2  CAS  CBB   107.74  3.000
 B29  HAS1  CAS  CBB   108.40  3.000
 B29  HAS2  CAS  CAU   107.75  3.000
 B29  HAS1  CAS  CAU   110.22  3.000
 B29  CBB   CAS  CAU   115.21  3.000
 B29  OAC   CBB  PBD   108.84  3.000
 B29  OAC   CBB  PBC   104.88  3.000
 B29  PBD   CBB  PBC   115.19  3.000
 B29  OAC   CBB  CAS   109.16  3.000
 B29  PBD   CBB  CAS   107.77  3.000
 B29  PBC   CBB  CAS   110.86  3.000
 B29  OAA   PBC  OAE   112.39  3.000
 B29  OAE   PBC  OAD   113.30  3.000
 B29  OAA   PBC  OAD   111.60  3.000
 B29  OAE   PBC  CBB   109.13  3.000
 B29  OAA   PBC  CBB   110.78  3.000
 B29  OAD   PBC  CBB    98.83  3.000
 B29  OAB   PBD  OAG   114.66  3.000
 B29  OAB   PBD  OAF   111.16  3.000
 B29  OAG   PBD  OAF   111.97  3.000
 B29  OAB   PBD  CBB   108.10  3.000
 B29  OAG   PBD  CBB   104.99  3.000
 B29  OAF   PBD  CBB   105.24  3.000
 B29  HOAC  OAC  CBB   100.07  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
 B29  CONST_01  CAH  CAO  CAX  CAY    0.00   0.0  0
 B29  CONST_02  CBA  OAT  CAX  CAY    0.00   0.0  0
 B29  CONST_03  CAH  CAI  CAP  CAY    0.00   0.0  0
 B29  CONST_04  OAT  CBA  CAZ  CAY    0.00   0.0  0
 B29  CONST_05  CAW  CBA  CAZ  CAY  180.00   0.0  0
 B29  CONST_06  CAK  CAQ  CAZ  CAY  180.00   0.0  0
 B29  CONST_07  CAO  CAX  CAY  CAP    0.00   0.0  0
 B29  CONST_08  OAT  CAX  CAY  CAP  180.00   0.0  0
 B29  CONST_09  CBA  CAZ  CAY  CAP  180.00   0.0  0
 B29  CONST_10  CAQ  CAZ  CAY  CAP    0.00   0.0  0
 B29  CONST_11  CAO  CAH  CAI  CAP    0.00   0.0  0
 B29  CONST_12  CAX  CAY  CAP  CAI    0.00   0.0  0
 B29  CONST_13  CAZ  CAY  CAP  CAI  180.00   0.0  0
 B29  CONST_14  CAX  CAO  CAH  CAI    0.00   0.0  0
 B29  CONST_15  OAT  CAX  CAO  CAH  180.00   0.0  0
 B29  CONST_16  CAZ  CAY  CAX  CAO  180.00   0.0  0
 B29  CONST_17  CBA  OAT  CAX  CAO  180.00   0.0  0
 B29  CONST_18  CBA  CAZ  CAY  CAX    0.00   0.0  0
 B29  CONST_19  CAQ  CAZ  CAY  CAX  180.00   0.0  0
 B29  CONST_20  CAZ  CBA  OAT  CAX    0.00   0.0  0
 B29  CONST_21  CAW  CBA  OAT  CAX  180.00   0.0  0
 B29  CONST_22  CAZ  CAY  CAX  OAT    0.00   0.0  0
 B29  CONST_23  CAQ  CAZ  CBA  OAT  180.00   0.0  0
 B29  CONST_24  CAN  CAW  CBA  OAT  180.00   0.0  0
 B29  CONST_25  CAV  CAW  CBA  OAT    0.00   0.0  0
 B29  CONST_26  CAK  CAQ  CAZ  CBA    0.00   0.0  0
 B29  CONST_27  CAK  CAN  CAW  CBA    0.00   0.0  0
 B29  CONST_30  CAN  CAW  CBA  CAZ    0.00   0.0  0
 B29  CONST_31  CAV  CAW  CBA  CAZ  180.00   0.0  0
 B29  CONST_32  CAN  CAK  CAQ  CAZ    0.00   0.0  0
 B29  CONST_33  CAW  CBA  CAZ  CAQ    0.00   0.0  0
 B29  CONST_34  CAW  CAN  CAK  CAQ    0.00   0.0  0
 B29  CONST_35  CAV  CAW  CAN  CAK  180.00   0.0  0
 B29  CONST_38  CAJ  CAM  CAV  CAW  180.00   0.0  0
 B29  CONST_39  CAU  CAR  CAV  CAW  180.00   0.0  0
 B29  CONST_40  CAL  CAJ  CAM  CAV    0.00   0.0  0
 B29  CONST_41  CAL  CAU  CAR  CAV    0.00   0.0  0
 B29  CONST_42  CAJ  CAM  CAV  CAR    0.00   0.0  0
 B29  CONST_43  CAJ  CAL  CAU  CAR    0.00   0.0  0
 B29  CONST_44  CAU  CAR  CAV  CAM    0.00   0.0  0
 B29  CONST_45  CAU  CAL  CAJ  CAM    0.00   0.0  0
 B29  CONST_46  CAS  CAU  CAR  CAV  180.00   0.0  0
 B29  CONST_47  CAS  CAU  CAL  CAJ  180.00   0.0  0
 B29  CONST_48  HAO  CAO  CAX  CAY  180.00   0.0  0
 B29  CONST_49  HAI  CAI  CAP  CAY  180.00   0.0  0
 B29  CONST_50  HAQ  CAQ  CAZ  CAY    0.00   0.0  0
 B29  CONST_51  HAH  CAH  CAI  CAP  180.00   0.0  0
 B29  CONST_52  HAP  CAP  CAI  CAH  180.00   0.0  0
 B29  CONST_53  HAN  CAN  CAW  CBA  180.00   0.0  0
 B29  CONST_54  HAK  CAK  CAQ  CAZ  180.00   0.0  0
 B29  CONST_55  HAM  CAM  CAV  CAW    0.00   0.0  0
 B29  CONST_56  HAR  CAR  CAV  CAW    0.00   0.0  0
 B29  CONST_57  HAJ  CAJ  CAM  CAV  180.00   0.0  0
 B29  CONST_58  HAL  CAL  CAU  CAR  180.00   0.0  0
 B29  Var_01    CBB  CAS  CAU  CAR   82.78  30.0  2
 B29  Var_02    PBC  CBB  CAS  CAU  -73.01  30.0  3
 B29  Var_03    OAD  PBC  CBB  CAS   94.34  30.0  3
 B29  Var_04    OAF  PBD  CBB  CAS  -51.22  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
 B29  plan-1  CAW  0.020
 B29  plan-1  CAV  0.020
 B29  plan-1  CAR  0.020
 B29  plan-1  CAM  0.020
 B29  plan-1  CAJ  0.020
 B29  plan-1  CAL  0.020
 B29  plan-1  CAU  0.020
 B29  plan-1  CAS  0.020
 B29  plan-1  HAR  0.020
 B29  plan-1  HAM  0.020
 B29  plan-1  HAJ  0.020
 B29  plan-1  HAL  0.020
 B29  plan-2  CAY  0.020
 B29  plan-2  CAP  0.020
 B29  plan-2  CAI  0.020
 B29  plan-2  CAH  0.020
 B29  plan-2  CAO  0.020
 B29  plan-2  CAX  0.020
 B29  plan-2  OAT  0.020
 B29  plan-2  CBA  0.020
 B29  plan-2  CAZ  0.020
 B29  plan-2  CAQ  0.020
 B29  plan-2  CAK  0.020
 B29  plan-2  CAN  0.020
 B29  plan-2  CAW  0.020
 B29  plan-2  CAV  0.020
 B29  plan-2  HAP  0.020
 B29  plan-2  HAI  0.020
 B29  plan-2  HAH  0.020
 B29  plan-2  HAO  0.020
 B29  plan-2  HAQ  0.020
 B29  plan-2  HAK  0.020
 B29  plan-2  HAN  0.020

