# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 02:21:21 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: 2',3,3',4',5-pentachlorobiphenyl-4-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1c(Cl)cc(cc1Cl)c2ccc(Cl)c(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
 NE1  NE1  2',3,3',4',5-pentachlorobiphenyl-4-ol  ligand  23  18  .  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_NE1
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
 NE1  CL18  CL  CL    0  -0.081  -5.1214  -1.1673  -0.7839
 NE1  C10   C   CR6   0  -0.028  -3.4325  -0.9226  -0.5767
 NE1  C9    C   CR6   0   0.075  -2.9667   0.1340   0.1998
 NE1  CL17  CL  CL    0  -0.061  -4.0735   1.1894   0.9704
 NE1  C8    C   CR6   0  -0.085  -1.5928   0.3175   0.3526
 NE1  CL16  CL  CL    0  -0.077  -1.0322   1.5946   1.3592
 NE1  C11   C   CR16  0  -0.191  -2.5393  -1.7865  -1.1863
 NE1  C12   C   CR16  0  -0.313  -1.1806  -1.5866  -1.0305
 NE1  C7    C   CR6   0   0.157  -0.6802  -0.5349  -0.2686
 NE1  C4    C   CR6   0   0.018   0.7825  -0.3656  -0.1372
 NE1  C3    C   CR16  0  -0.239   1.5536  -1.3975   0.3866
 NE1  C2    C   CR6   0  -0.136   2.9271  -1.2660   0.4748
 NE1  CL14  CL  CL    0  -0.089   3.8744  -2.5471   1.1355
 NE1  C5    C   CR16  0  -0.235   1.4128   0.7931  -0.5750
 NE1  C6    C   CR6   0  -0.155   2.7863   0.9077  -0.4821
 NE1  CL13  CL  CL    0  -0.096   3.5687   2.3482  -1.0385
 NE1  C1    C   CR6   0   0.481   3.5816  -0.1124   0.0434
 NE1  O15   O   OH1   0  -0.585   4.9065  -0.0490   0.1537
 NE1  H11   H   HCR6  0   0.297  -2.9050  -2.6079  -1.7861
 NE1  H12   H   HCR6  0   0.282  -0.4900  -2.2563  -1.5253
 NE1  H3    H   HCR6  0   0.289   1.0837  -2.3063   0.7378
 NE1  H5    H   HCR6  0   0.292   0.8408   1.6051  -1.0026
 NE1  HO15  H   HOH1  0   0.480   5.2487   0.7874  -0.1900

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
 NE1  CL18  C10   single    1.719  0.020  1.719
 NE1  C10   C9    aromatic  1.391  0.020  1.391
 NE1  C10   C11   aromatic  1.384  0.020  1.384
 NE1  C9    CL17  single    1.713  0.020  1.713
 NE1  C9    C8    aromatic  1.395  0.020  1.395
 NE1  C8    CL16  single    1.720  0.020  1.720
 NE1  C8    C7    aromatic  1.395  0.020  1.395
 NE1  C11   C12   aromatic  1.382  0.020  1.382
 NE1  C11   H11   single    0.930  0.020  1.080
 NE1  C12   C7    aromatic  1.392  0.020  1.392
 NE1  C12   H12   single    0.930  0.020  1.080
 NE1  C7    C4    single    1.478  0.020  1.478
 NE1  C4    C3    aromatic  1.391  0.020  1.391
 NE1  C4    C5    aromatic  1.390  0.020  1.390
 NE1  C3    C2    aromatic  1.383  0.020  1.383
 NE1  C3    H3    single    0.930  0.020  1.080
 NE1  C2    CL14  single    1.725  0.020  1.725
 NE1  C2    C1    aromatic  1.395  0.020  1.395
 NE1  C5    C6    aromatic  1.381  0.020  1.381
 NE1  C5    H5    single    0.930  0.020  1.080
 NE1  C6    CL13  single    1.731  0.020  1.731
 NE1  C6    C1    aromatic  1.396  0.020  1.396
 NE1  C1    O15   single    1.331  0.020  1.331
 NE1  O15   HO15  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
 NE1  C11   C10  C9    120.25  3.000
 NE1  C11   C10  CL18  119.47  3.000
 NE1  C9    C10  CL18  120.28  3.000
 NE1  C8    C9   CL17  120.42  3.000
 NE1  C8    C9   C10   119.40  3.000
 NE1  CL17  C9   C10   120.18  3.000
 NE1  C7    C8   CL16  120.08  3.000
 NE1  C7    C8   C9    121.02  3.000
 NE1  CL16  C8   C9    118.88  3.000
 NE1  H11   C11  C12   120.34  3.000
 NE1  H11   C11  C10   120.03  3.000
 NE1  C12   C11  C10   119.63  3.000
 NE1  H12   C12  C7    119.26  3.000
 NE1  H12   C12  C11   119.11  3.000
 NE1  C7    C12  C11   121.63  3.000
 NE1  C4    C7   C12   119.40  3.000
 NE1  C4    C7   C8    122.53  3.000
 NE1  C12   C7   C8    118.06  3.000
 NE1  C5    C4   C3    119.06  3.000
 NE1  C5    C4   C7    121.08  3.000
 NE1  C3    C4   C7    119.81  3.000
 NE1  H3    C3   C2    119.39  3.000
 NE1  H3    C3   C4    120.32  3.000
 NE1  C2    C3   C4    120.29  3.000
 NE1  C1    C2   CL14  118.36  3.000
 NE1  C1    C2   C3    121.68  3.000
 NE1  CL14  C2   C3    119.96  3.000
 NE1  H5    C5   C6    119.36  3.000
 NE1  H5    C5   C4    120.71  3.000
 NE1  C6    C5   C4    119.93  3.000
 NE1  C1    C6   CL13  118.13  3.000
 NE1  C1    C6   C5    122.07  3.000
 NE1  CL13  C6   C5    119.79  3.000
 NE1  O15   C1   C6    124.29  3.000
 NE1  O15   C1   C2    118.74  3.000
 NE1  C6    C1   C2    116.97  3.000
 NE1  HO15  O15  C1    111.35  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
 NE1  CONST_01  C7    C8   C9   C10     0.00  0.0  0
 NE1  CONST_02  C7    C12  C11  C10     0.00  0.0  0
 NE1  CONST_03  C12   C11  C10  C9      0.00  0.0  0
 NE1  CONST_04  C12   C7   C8   C9      0.00  0.0  0
 NE1  CONST_05  C4    C7   C8   C9    180.00  0.0  0
 NE1  CONST_06  C11   C10  C9   C8      0.00  0.0  0
 NE1  CONST_07  C11   C12  C7   C8      0.00  0.0  0
 NE1  CONST_10  C4    C7   C12  C11   180.00  0.0  0
 NE1  CONST_13  C2    C3   C4   C7    180.00  0.0  0
 NE1  CONST_14  C6    C5   C4   C7    180.00  0.0  0
 NE1  CONST_15  C1    C2   C3   C4      0.00  0.0  0
 NE1  CONST_16  C1    C6   C5   C4      0.00  0.0  0
 NE1  CONST_17  C6    C5   C4   C3      0.00  0.0  0
 NE1  CONST_18  C6    C1   C2   C3      0.00  0.0  0
 NE1  CONST_19  C5    C4   C3   C2      0.00  0.0  0
 NE1  CONST_20  C5    C6   C1   C2      0.00  0.0  0
 NE1  CONST_21  C8    C9   C10  CL18  180.00  0.0  0
 NE1  CONST_22  C12   C11  C10  CL18  180.00  0.0  0
 NE1  CONST_23  CL16  C8   C9   C10   180.00  0.0  0
 NE1  CONST_24  C11   C10  C9   CL17  180.00  0.0  0
 NE1  CONST_25  C7    C8   C9   CL17  180.00  0.0  0
 NE1  CONST_26  C12   C7   C8   CL16  180.00  0.0  0
 NE1  CONST_27  C4    C7   C8   CL16    0.00  0.0  0
 NE1  CONST_28  CL14  C2   C3   C4    180.00  0.0  0
 NE1  CONST_29  CL13  C6   C5   C4    180.00  0.0  0
 NE1  CONST_30  O15   C1   C2   C3    180.00  0.0  0
 NE1  CONST_31  CL13  C6   C1   C2    180.00  0.0  0
 NE1  CONST_32  C6    C1   C2   CL14  180.00  0.0  0
 NE1  CONST_33  O15   C1   C6   C5    180.00  0.0  0
 NE1  CONST_34  H12   C12  C11  C10   180.00  0.0  0
 NE1  CONST_35  H11   C11  C10  C9    180.00  0.0  0
 NE1  CONST_36  H3    C3   C4   C7      0.00  0.0  0
 NE1  CONST_37  H5    C5   C4   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
 NE1  plan-1  CL18  0.020
 NE1  plan-1  C10   0.020
 NE1  plan-1  C9    0.020
 NE1  plan-1  CL17  0.020
 NE1  plan-1  C8    0.020
 NE1  plan-1  CL16  0.020
 NE1  plan-1  C11   0.020
 NE1  plan-1  C12   0.020
 NE1  plan-1  C7    0.020
 NE1  plan-1  C4    0.020
 NE1  plan-1  H11   0.020
 NE1  plan-1  H12   0.020
 NE1  plan-2  C7    0.020
 NE1  plan-2  C4    0.020
 NE1  plan-2  C3    0.020
 NE1  plan-2  C2    0.020
 NE1  plan-2  CL14  0.020
 NE1  plan-2  C5    0.020
 NE1  plan-2  C6    0.020
 NE1  plan-2  CL13  0.020
 NE1  plan-2  C1    0.020
 NE1  plan-2  O15   0.020
 NE1  plan-2  H3    0.020
 NE1  plan-2  H5    0.020

