# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 05:08:47 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: 2,2'-methanediylbis(3,4,6-trichlorophenol)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c(Cl)cc(Cl)c(Cl)c1Cc2c(O)c(Cl)cc(Cl)c2Cl
#
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
 H3P  H3P  2,2'-methanediylbis(3,4,6-trichlorophenol)  ligand  27  21  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_H3P
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
 H3P  OAA   O   OH1   0  -0.591  -0.3074  -2.1103   0.0179
 H3P  CAP   C   CR6   0   0.420  -1.3374  -1.2619   0.0128
 H3P  CAL   C   CR6   0  -0.166  -2.4762  -1.4447   0.7948
 H3P  CLAC  CL  CL    0  -0.097  -2.5618  -2.8262   1.8328
 H3P  CAI   C   CR16  0  -0.203  -3.5323  -0.5573   0.7470
 H3P  CAN   C   CR6   0  -0.028  -3.4561   0.5336  -0.0974
 H3P  CLAE  CL  CL    0  -0.095  -4.7837   1.6311  -0.1583
 H3P  CAR   C   CR6   0  -0.076  -2.3221   0.7337  -0.8819
 H3P  CLAG  CL  CL    0  -0.088  -2.2822   2.0997  -1.9284
 H3P  CAT   C   CR6   0   0.121  -1.2467  -0.1492  -0.8319
 H3P  CAK   C   CH2   0  -0.553   0.0012   0.0136  -1.6635
 H3P  CAU   C   CR6   0   0.121   1.2523   0.1761  -0.8362
 H3P  CAS   C   CR6   0  -0.076   2.3282  -0.7055  -0.8925
 H3P  CLAH  CL  CL    0  -0.088   2.2829  -2.0723  -1.9376
 H3P  CAO   C   CR6   0  -0.028   3.4674  -0.5028  -0.1161
 H3P  CLAF  CL  CL    0  -0.095   4.7970  -1.5975  -0.1865
 H3P  CAJ   C   CR16  0  -0.203   3.5474   0.5885   0.7275
 H3P  CAM   C   CR6   0  -0.166   2.4899   1.4739   0.7826
 H3P  CLAD  CL  CL    0  -0.097   2.5796   2.8565   1.8192
 H3P  CAQ   C   CR6   0   0.420   1.3460   1.2883   0.0087
 H3P  OAB   O   OH1   0  -0.591   0.3149   2.1349   0.0200
 H3P  HOAA  H   HOH1  0   0.475  -0.4614  -2.8503   0.6199
 H3P  HAI   H   HCR6  0   0.310  -4.4083  -0.7158   1.3603
 H3P  HAK   H   HCH2  0   0.292   0.0985  -0.8496  -2.3206
 H3P  HAKA  H   HCH2  0   0.292  -0.0979   0.8781  -2.3187
 H3P  HAJ   H   HCR6  0   0.310   4.4280   0.7502   1.3333
 H3P  HOAB  H   HOH1  0   0.475   0.4641   2.8657   0.6341

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
 H3P  OAA   CAP   single    1.334  0.020  1.334
 H3P  OAA   HOAA  single    0.850  0.020  0.980
 H3P  CAL   CAP   aromatic  1.393  0.020  1.393
 H3P  CAP   CAT   aromatic  1.400  0.020  1.400
 H3P  CLAC  CAL   single    1.730  0.020  1.730
 H3P  CAL   CAI   aromatic  1.380  0.020  1.380
 H3P  CAI   CAN   aromatic  1.382  0.020  1.382
 H3P  CAI   HAI   single    0.930  0.020  1.080
 H3P  CAN   CAR   aromatic  1.393  0.020  1.393
 H3P  CAN   CLAE  single    1.724  0.020  1.724
 H3P  CAT   CAR   aromatic  1.392  0.020  1.392
 H3P  CAR   CLAG  single    1.721  0.020  1.721
 H3P  CAT   CAK   single    1.508  0.020  1.508
 H3P  CAK   CAU   single    1.509  0.020  1.509
 H3P  CAK   HAK   single    0.970  0.020  1.090
 H3P  CAK   HAKA  single    0.970  0.020  1.090
 H3P  CAQ   CAU   aromatic  1.400  0.020  1.400
 H3P  CAU   CAS   aromatic  1.392  0.020  1.392
 H3P  CAS   CAO   aromatic  1.393  0.020  1.393
 H3P  CAS   CLAH  single    1.721  0.020  1.721
 H3P  CAJ   CAO   aromatic  1.382  0.020  1.382
 H3P  CAO   CLAF  single    1.724  0.020  1.724
 H3P  CAM   CAJ   aromatic  1.380  0.020  1.380
 H3P  CAJ   HAJ   single    0.930  0.020  1.080
 H3P  CLAD  CAM   single    1.730  0.020  1.730
 H3P  CAQ   CAM   aromatic  1.394  0.020  1.394
 H3P  OAB   CAQ   single    1.334  0.020  1.334
 H3P  OAB   HOAB  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
 H3P  HOAA  OAA  CAP   111.49  3.000
 H3P  CAT   CAP  CAL   119.72  3.000
 H3P  CAT   CAP  OAA   117.24  3.000
 H3P  CAL   CAP  OAA   123.04  3.000
 H3P  CAI   CAL  CLAC  119.75  3.000
 H3P  CAI   CAL  CAP   121.43  3.000
 H3P  CLAC  CAL  CAP   118.81  3.000
 H3P  HAI   CAI  CAN   120.48  3.000
 H3P  HAI   CAI  CAL   120.40  3.000
 H3P  CAN   CAI  CAL   119.12  3.000
 H3P  CAR   CAN  CLAE  121.03  3.000
 H3P  CLAE  CAN  CAI   118.81  3.000
 H3P  CAR   CAN  CAI   120.15  3.000
 H3P  CAT   CAR  CLAG  120.48  3.000
 H3P  CLAG  CAR  CAN   118.37  3.000
 H3P  CAT   CAR  CAN   121.16  3.000
 H3P  CAK   CAT  CAR   123.42  3.000
 H3P  CAK   CAT  CAP   118.16  3.000
 H3P  CAR   CAT  CAP   118.40  3.000
 H3P  HAKA  CAK  HAK   105.91  3.000
 H3P  HAKA  CAK  CAU   108.66  3.000
 H3P  HAK   CAK  CAU   110.00  3.000
 H3P  HAKA  CAK  CAT   110.00  3.000
 H3P  HAK   CAK  CAT   108.72  3.000
 H3P  CAU   CAK  CAT   113.29  3.000
 H3P  CAQ   CAU  CAS   118.41  3.000
 H3P  CAS   CAU  CAK   123.41  3.000
 H3P  CAQ   CAU  CAK   118.17  3.000
 H3P  CAO   CAS  CLAH  118.38  3.000
 H3P  CLAH  CAS  CAU   120.47  3.000
 H3P  CAO   CAS  CAU   121.15  3.000
 H3P  CAJ   CAO  CLAF  118.81  3.000
 H3P  CLAF  CAO  CAS   121.03  3.000
 H3P  CAJ   CAO  CAS   120.16  3.000
 H3P  HAJ   CAJ  CAM   120.38  3.000
 H3P  HAJ   CAJ  CAO   120.50  3.000
 H3P  CAM   CAJ  CAO   119.12  3.000
 H3P  CAQ   CAM  CLAD  118.80  3.000
 H3P  CAQ   CAM  CAJ   121.42  3.000
 H3P  CLAD  CAM  CAJ   119.78  3.000
 H3P  OAB   CAQ  CAM   123.03  3.000
 H3P  OAB   CAQ  CAU   117.23  3.000
 H3P  CAM   CAQ  CAU   119.74  3.000
 H3P  HOAB  OAB  CAQ   111.47  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
 H3P  CONST_01  CAN   CAI  CAL  CAP     0.00   0.0  0
 H3P  CONST_02  CAN   CAR  CAT  CAP     0.00   0.0  0
 H3P  CONST_03  CAR   CAT  CAP  CAL     0.00   0.0  0
 H3P  CONST_04  CAR   CAN  CAI  CAL     0.00   0.0  0
 H3P  CONST_05  CAT   CAP  CAL  CAI     0.00   0.0  0
 H3P  CONST_06  CAT   CAR  CAN  CAI     0.00   0.0  0
 H3P  CONST_07  CAJ   CAM  CAQ  CAU     0.00   0.0  0
 H3P  CONST_08  CAJ   CAO  CAS  CAU     0.00   0.0  0
 H3P  CONST_09  CAM   CAQ  CAU  CAS     0.00   0.0  0
 H3P  CONST_10  CAM   CAJ  CAO  CAS     0.00   0.0  0
 H3P  CONST_11  CAQ   CAU  CAS  CAO     0.00   0.0  0
 H3P  CONST_12  CAQ   CAM  CAJ  CAO     0.00   0.0  0
 H3P  CONST_13  CAI   CAL  CAP  OAA   180.00   0.0  0
 H3P  CONST_14  CAR   CAT  CAP  OAA   180.00   0.0  0
 H3P  CONST_15  CLAG  CAR  CAT  CAP   180.00   0.0  0
 H3P  CONST_16  CAK   CAT  CAP  CAL   180.00   0.0  0
 H3P  CONST_17  CLAE  CAN  CAI  CAL   180.00   0.0  0
 H3P  CONST_18  CAT   CAP  CAL  CLAC  180.00   0.0  0
 H3P  CONST_19  CAN   CAI  CAL  CLAC  180.00   0.0  0
 H3P  CONST_20  CLAG  CAR  CAN  CAI   180.00   0.0  0
 H3P  CONST_21  CAK   CAT  CAR  CAN   180.00   0.0  0
 H3P  CONST_22  CAT   CAR  CAN  CLAE  180.00   0.0  0
 H3P  CONST_23  CAM   CAQ  CAU  CAK   180.00   0.0  0
 H3P  CONST_24  CAO   CAS  CAU  CAK   180.00   0.0  0
 H3P  CONST_25  CLAD  CAM  CAQ  CAU   180.00   0.0  0
 H3P  CONST_26  CLAF  CAO  CAS  CAU   180.00   0.0  0
 H3P  CONST_27  OAB   CAQ  CAU  CAS   180.00   0.0  0
 H3P  CONST_28  CAQ   CAU  CAS  CLAH  180.00   0.0  0
 H3P  CONST_29  CAJ   CAO  CAS  CLAH  180.00   0.0  0
 H3P  CONST_30  CLAD  CAM  CAJ  CAO   180.00   0.0  0
 H3P  CONST_31  CAM   CAJ  CAO  CLAF  180.00   0.0  0
 H3P  CONST_32  OAB   CAQ  CAM  CAJ   180.00   0.0  0
 H3P  CONST_33  HAI   CAI  CAL  CAP   180.00   0.0  0
 H3P  CONST_34  HAJ   CAJ  CAO  CAS   180.00   0.0  0
 H3P  Var_01    CAU   CAK  CAT  CAP   -62.16  30.0  2
 H3P  Var_02    CAQ   CAU  CAK  CAT   -62.15  30.0  2

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
 H3P  plan-1  OAA   0.020
 H3P  plan-1  CAP   0.020
 H3P  plan-1  CAL   0.020
 H3P  plan-1  CLAC  0.020
 H3P  plan-1  CAI   0.020
 H3P  plan-1  CAN   0.020
 H3P  plan-1  CLAE  0.020
 H3P  plan-1  CAR   0.020
 H3P  plan-1  CLAG  0.020
 H3P  plan-1  CAT   0.020
 H3P  plan-1  CAK   0.020
 H3P  plan-1  HAI   0.020
 H3P  plan-2  CAK   0.020
 H3P  plan-2  CAU   0.020
 H3P  plan-2  CAS   0.020
 H3P  plan-2  CLAH  0.020
 H3P  plan-2  CAO   0.020
 H3P  plan-2  CLAF  0.020
 H3P  plan-2  CAJ   0.020
 H3P  plan-2  CAM   0.020
 H3P  plan-2  CLAD  0.020
 H3P  plan-2  CAQ   0.020
 H3P  plan-2  OAB   0.020
 H3P  plan-2  HAJ   0.020

