# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 02:31:46 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: 3,3',4',5-tetrachlorobiphenyl-4-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c(Cl)cc(cc1Cl)c2ccc(Cl)c(Cl)c2
#
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
 NE2  NE2  3,3',4',5-tetrachlorobiphenyl-4-ol  ligand  23  17  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_NE2
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
 NE2  CL17  CL  CL    0  -0.093  -4.0244   1.7189   0.8592
 NE2  C9    C   CR6   0   0.023  -3.0078   0.4827   0.2239
 NE2  C8    C   CR16  0  -0.273  -1.6333   0.6180   0.3293
 NE2  C10   C   CR6   0  -0.018  -3.5567  -0.6444  -0.3769
 NE2  CL16  CL  CL    0  -0.093  -5.2618  -0.8280  -0.5153
 NE2  C11   C   CR16  0  -0.199  -2.7166  -1.6308  -0.8708
 NE2  C12   C   CR16  0  -0.309  -1.3443  -1.4912  -0.7687
 NE2  C7    C   CR6   0   0.100  -0.7818  -0.3655  -0.1678
 NE2  C3    C   CR6   0   0.057   0.6805  -0.2138  -0.0574
 NE2  C2    C   CR16  0  -0.261   1.4947  -1.3204   0.1763
 NE2  C4    C   CR16  0  -0.267   1.2798   1.0358  -0.1857
 NE2  C5    C   CR6   0  -0.153   2.6512   1.1656  -0.0786
 NE2  CL14  CL  CL    0  -0.095   3.3844   2.7240  -0.2526
 NE2  C6    C   CR6   0   0.476   3.4828   0.0702   0.1570
 NE2  O15   O   OH1   0  -0.585   4.8072   0.1409   0.2693
 NE2  C1    C   CR6   0  -0.133   2.8641  -1.1747   0.2794
 NE2  CL13  CL  CL    0  -0.088   3.8562  -2.5535   0.5810
 NE2  H8    H   HCR6  0   0.288  -1.2329   1.4927   0.8242
 NE2  H11   H   HCR6  0   0.293  -3.1382  -2.5063  -1.3448
 NE2  H12   H   HCR6  0   0.274  -0.7118  -2.2646  -1.1838
 NE2  H2    H   HCR6  0   0.287   1.0627  -2.3047   0.3000
 NE2  H4    H   HCR6  0   0.290   0.6836   1.9149  -0.3909
 NE2  HO15  H   HOH1  0   0.480   5.1197   1.0516   0.1803

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
 NE2  CL17  C9    single    1.722  0.020  1.722
 NE2  C9    C8    aromatic  1.385  0.020  1.385
 NE2  C9    C10   aromatic  1.390  0.020  1.390
 NE2  C8    C7    aromatic  1.393  0.020  1.393
 NE2  C8    H8    single    0.930  0.020  1.080
 NE2  C10   CL16  single    1.721  0.020  1.721
 NE2  C10   C11   aromatic  1.387  0.020  1.387
 NE2  C11   C12   aromatic  1.383  0.020  1.383
 NE2  C11   H11   single    0.930  0.020  1.080
 NE2  C12   C7    aromatic  1.395  0.020  1.395
 NE2  C12   H12   single    0.930  0.020  1.080
 NE2  C7    C3    single    1.474  0.020  1.474
 NE2  C3    C2    aromatic  1.394  0.020  1.394
 NE2  C3    C4    aromatic  1.392  0.020  1.392
 NE2  C2    C1    aromatic  1.381  0.020  1.381
 NE2  C2    H2    single    0.930  0.020  1.080
 NE2  C4    C5    aromatic  1.382  0.020  1.382
 NE2  C4    H4    single    0.930  0.020  1.080
 NE2  C5    CL14  single    1.731  0.020  1.731
 NE2  C5    C6    aromatic  1.395  0.020  1.395
 NE2  C6    O15   single    1.331  0.020  1.331
 NE2  C6    C1    aromatic  1.396  0.020  1.396
 NE2  O15   HO15  single    0.850  0.020  0.980
 NE2  C1    CL13  single    1.725  0.020  1.725

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
 NE2  C10   C9   C8    120.26  3.000
 NE2  C10   C9   CL17  120.55  3.000
 NE2  C8    C9   CL17  119.19  3.000
 NE2  H8    C8   C7    120.53  3.000
 NE2  H8    C8   C9    118.75  3.000
 NE2  C7    C8   C9    120.71  3.000
 NE2  C11   C10  CL16  119.73  3.000
 NE2  C11   C10  C9    119.43  3.000
 NE2  CL16  C10  C9    120.84  3.000
 NE2  H11   C11  C12   120.07  3.000
 NE2  H11   C11  C10   119.73  3.000
 NE2  C12   C11  C10   120.20  3.000
 NE2  H12   C12  C7    120.43  3.000
 NE2  H12   C12  C11   118.66  3.000
 NE2  C7    C12  C11   120.90  3.000
 NE2  C3    C7   C12   121.03  3.000
 NE2  C3    C7   C8    120.47  3.000
 NE2  C12   C7   C8    118.50  3.000
 NE2  C4    C3   C2    118.48  3.000
 NE2  C4    C3   C7    120.83  3.000
 NE2  C2    C3   C7    120.69  3.000
 NE2  H2    C2   C1    118.90  3.000
 NE2  H2    C2   C3    120.55  3.000
 NE2  C1    C2   C3    120.54  3.000
 NE2  H4    C4   C5    119.04  3.000
 NE2  H4    C4   C3    120.65  3.000
 NE2  C5    C4   C3    120.30  3.000
 NE2  C6    C5   CL14  118.12  3.000
 NE2  C6    C5   C4    122.07  3.000
 NE2  CL14  C5   C4    119.81  3.000
 NE2  C1    C6   O15   118.76  3.000
 NE2  C1    C6   C5    116.80  3.000
 NE2  O15   C6   C5    124.44  3.000
 NE2  HO15  O15  C6    111.33  3.000
 NE2  CL13  C1   C6    118.25  3.000
 NE2  CL13  C1   C2    119.93  3.000
 NE2  C6    C1   C2    121.82  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
 NE2  CONST_01  C12   C7   C8   C9      0.00  0.0  0
 NE2  CONST_02  C3    C7   C8   C9    180.00  0.0  0
 NE2  CONST_03  C12   C11  C10  C9      0.00  0.0  0
 NE2  CONST_04  C11   C10  C9   C8      0.00  0.0  0
 NE2  CONST_05  C11   C12  C7   C8      0.00  0.0  0
 NE2  CONST_08  C7    C8   C9   C10     0.00  0.0  0
 NE2  CONST_09  C7    C12  C11  C10     0.00  0.0  0
 NE2  CONST_10  C3    C7   C12  C11   180.00  0.0  0
 NE2  CONST_13  C1    C2   C3   C7    180.00  0.0  0
 NE2  CONST_14  C5    C4   C3   C7    180.00  0.0  0
 NE2  CONST_15  C6    C1   C2   C3      0.00  0.0  0
 NE2  CONST_16  C6    C5   C4   C3      0.00  0.0  0
 NE2  CONST_17  C5    C4   C3   C2      0.00  0.0  0
 NE2  CONST_18  C5    C6   C1   C2      0.00  0.0  0
 NE2  CONST_19  C1    C2   C3   C4      0.00  0.0  0
 NE2  CONST_20  C1    C6   C5   C4      0.00  0.0  0
 NE2  CONST_21  C7    C8   C9   CL17  180.00  0.0  0
 NE2  CONST_22  C11   C10  C9   CL17  180.00  0.0  0
 NE2  CONST_23  CL16  C10  C9   C8    180.00  0.0  0
 NE2  CONST_24  C12   C11  C10  CL16  180.00  0.0  0
 NE2  CONST_25  CL13  C1   C2   C3    180.00  0.0  0
 NE2  CONST_26  CL14  C5   C4   C3    180.00  0.0  0
 NE2  CONST_27  O15   C6   C1   C2    180.00  0.0  0
 NE2  CONST_28  O15   C6   C5   C4    180.00  0.0  0
 NE2  CONST_29  CL13  C1   C6   C5    180.00  0.0  0
 NE2  CONST_30  C1    C6   C5   CL14  180.00  0.0  0
 NE2  CONST_31  H11   C11  C10  C9    180.00  0.0  0
 NE2  CONST_32  H12   C12  C7   C8    180.00  0.0  0
 NE2  CONST_33  H8    C8   C9   C10   180.00  0.0  0
 NE2  CONST_34  H2    C2   C3   C7      0.00  0.0  0
 NE2  CONST_35  H4    C4   C3   C7      0.00  0.0  0

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
 NE2  plan-1  CL17  0.020
 NE2  plan-1  C9    0.020
 NE2  plan-1  C8    0.020
 NE2  plan-1  C10   0.020
 NE2  plan-1  CL16  0.020
 NE2  plan-1  C11   0.020
 NE2  plan-1  C12   0.020
 NE2  plan-1  C7    0.020
 NE2  plan-1  C3    0.020
 NE2  plan-1  H8    0.020
 NE2  plan-1  H11   0.020
 NE2  plan-1  H12   0.020
 NE2  plan-2  C7    0.020
 NE2  plan-2  C3    0.020
 NE2  plan-2  C2    0.020
 NE2  plan-2  C4    0.020
 NE2  plan-2  C5    0.020
 NE2  plan-2  CL14  0.020
 NE2  plan-2  C6    0.020
 NE2  plan-2  O15   0.020
 NE2  plan-2  C1    0.020
 NE2  plan-2  CL13  0.020
 NE2  plan-2  H2    0.020
 NE2  plan-2  H4    0.020

