# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 03:41:37 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: 2',6'-dichlorobiphenyl-2,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cccc(c1O)c2c(Cl)cccc2Cl
#
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
 BP6  BP6  2',6'-dichlorobiphenyl-2,3-diol  ligand  24  16  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BP6
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
 BP6  CA1  C   CR6   0  -0.061   0.0609  -0.4475   0.5931
 BP6  CA2  C   CR6   0   0.199  -0.0041   0.5892   1.5156
 BP6  OA2  O   OH1   0  -0.649  -0.0496   1.9003   1.1314
 BP6  CA3  C   CR6   0   0.323   0.0306   0.3147   2.8865
 BP6  OA3  O   OH1   0  -0.629  -0.0202   1.3049   3.7951
 BP6  CA4  C   CR16  0  -0.355   0.1235  -1.0017   3.3208
 BP6  CA5  C   CR16  0  -0.248   0.1742  -2.0337   2.3951
 BP6  CA6  C   CR16  0  -0.297   0.1466  -1.7640   1.0360
 BP6  CB1  C   CR6   0   0.270   0.0448  -0.1469  -0.8553
 BP6  CB2  C   CR6   0  -0.138  -1.1310   0.1943  -1.5205
 BP6  CB3  C   CR16  0  -0.184  -1.1719   0.4464  -2.8817
 BP6  CB4  C   CR16  0  -0.286   0.0020   0.3645  -3.6130
 BP6  CB5  C   CR16  0  -0.183   1.1972   0.0424  -2.9911
 BP6  CB6  C   CR6   0  -0.129   1.2043  -0.2045  -1.6273
 BP6  CL1  CL  CL    0  -0.109  -2.6019   0.3066  -0.6118
 BP6  CL2  CL  CL    0  -0.109   2.7091  -0.5857  -0.8657
 BP6  HA2  H   HOH1  0   0.471  -0.9224   2.1209   0.7817
 BP6  HA3  H   HOH1  0   0.470  -0.0623   2.1558   3.3392
 BP6  HA4  H   HCR6  0   0.268   0.1480  -1.2095   4.3832
 BP6  HA5  H   HCR6  0   0.260   0.2413  -3.0567   2.7408
 BP6  HA6  H   HCR6  0   0.257   0.1898  -2.5693   0.3150
 BP6  HB3  H   HCR6  0   0.289  -2.1052   0.7025  -3.3630
 BP6  HB4  H   HCR6  0   0.282  -0.0141   0.5547  -4.6774
 BP6  HB5  H   HCR6  0   0.288   2.1144  -0.0114  -3.5606

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
 BP6  CA1  CA2  aromatic  1.389  0.020  1.389
 BP6  CA1  CA6  aromatic  1.392  0.020  1.392
 BP6  CA1  CB1  single    1.479  0.020  1.479
 BP6  CA2  OA2  single    1.367  0.020  1.367
 BP6  CA2  CA3  aromatic  1.399  0.020  1.399
 BP6  OA2  HA2  single    0.850  0.020  0.980
 BP6  CA3  OA3  single    1.345  0.020  1.345
 BP6  CA3  CA4  aromatic  1.389  0.020  1.389
 BP6  OA3  HA3  single    0.850  0.020  0.980
 BP6  CA4  CA5  aromatic  1.387  0.020  1.387
 BP6  CA4  HA4  single    0.930  0.020  1.080
 BP6  CA5  CA6  aromatic  1.386  0.020  1.386
 BP6  CA5  HA5  single    0.930  0.020  1.080
 BP6  CA6  HA6  single    0.930  0.020  1.080
 BP6  CB1  CB2  aromatic  1.393  0.020  1.393
 BP6  CB1  CB6  aromatic  1.394  0.020  1.394
 BP6  CB2  CB3  aromatic  1.385  0.020  1.385
 BP6  CB2  CL1  single    1.733  0.020  1.733
 BP6  CB3  CB4  aromatic  1.385  0.020  1.385
 BP6  CB3  HB3  single    0.930  0.020  1.080
 BP6  CB4  CB5  aromatic  1.385  0.020  1.385
 BP6  CB4  HB4  single    0.930  0.020  1.080
 BP6  CB5  CB6  aromatic  1.386  0.020  1.386
 BP6  CB5  HB5  single    0.930  0.020  1.080
 BP6  CB6  CL2  single    1.729  0.020  1.729

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
 BP6  CB1  CA1  CA6  120.30  3.000
 BP6  CB1  CA1  CA2  119.87  3.000
 BP6  CA6  CA1  CA2  119.83  3.000
 BP6  CA3  CA2  OA2  117.69  3.000
 BP6  CA3  CA2  CA1  120.22  3.000
 BP6  OA2  CA2  CA1  122.05  3.000
 BP6  HA2  OA2  CA2  110.55  3.000
 BP6  CA4  CA3  OA3  119.28  3.000
 BP6  CA4  CA3  CA2  119.61  3.000
 BP6  OA3  CA3  CA2  121.12  3.000
 BP6  HA3  OA3  CA3  109.35  3.000
 BP6  HA4  CA4  CA5  120.74  3.000
 BP6  HA4  CA4  CA3  119.34  3.000
 BP6  CA5  CA4  CA3  119.92  3.000
 BP6  HA5  CA5  CA6  119.91  3.000
 BP6  HA5  CA5  CA4  119.51  3.000
 BP6  CA6  CA5  CA4  120.58  3.000
 BP6  HA6  CA6  CA5  120.52  3.000
 BP6  HA6  CA6  CA1  119.64  3.000
 BP6  CA5  CA6  CA1  119.83  3.000
 BP6  CB6  CB1  CB2  116.59  3.000
 BP6  CB6  CB1  CA1  121.65  3.000
 BP6  CB2  CB1  CA1  121.76  3.000
 BP6  CL1  CB2  CB3  118.59  3.000
 BP6  CL1  CB2  CB1  118.81  3.000
 BP6  CB3  CB2  CB1  122.60  3.000
 BP6  HB3  CB3  CB4  120.70  3.000
 BP6  HB3  CB3  CB2  120.42  3.000
 BP6  CB4  CB3  CB2  118.88  3.000
 BP6  HB4  CB4  CB5  119.71  3.000
 BP6  HB4  CB4  CB3  119.77  3.000
 BP6  CB5  CB4  CB3  120.52  3.000
 BP6  HB5  CB5  CB6  120.35  3.000
 BP6  HB5  CB5  CB4  120.47  3.000
 BP6  CB6  CB5  CB4  119.18  3.000
 BP6  CL2  CB6  CB5  118.50  3.000
 BP6  CL2  CB6  CB1  119.27  3.000
 BP6  CB5  CB6  CB1  122.22  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
 BP6  CONST_01  CA4  CA3  CA2  CA1    0.00  0.0  0
 BP6  CONST_02  CA4  CA5  CA6  CA1    0.00  0.0  0
 BP6  CONST_03  CB3  CB2  CB1  CA1  180.00  0.0  0
 BP6  CONST_04  CB5  CB6  CB1  CA1  180.00  0.0  0
 BP6  CONST_05  CA5  CA6  CA1  CA2    0.00  0.0  0
 BP6  CONST_08  CA5  CA4  CA3  CA2    0.00  0.0  0
 BP6  CONST_09  CA6  CA1  CA2  CA3    0.00  0.0  0
 BP6  CONST_10  CB1  CA1  CA2  CA3  180.00  0.0  0
 BP6  CONST_11  CA6  CA5  CA4  CA3    0.00  0.0  0
 BP6  CONST_12  CB1  CA1  CA6  CA5  180.00  0.0  0
 BP6  CONST_15  CB4  CB3  CB2  CB1    0.00  0.0  0
 BP6  CONST_16  CB4  CB5  CB6  CB1    0.00  0.0  0
 BP6  CONST_17  CB5  CB6  CB1  CB2    0.00  0.0  0
 BP6  CONST_18  CB5  CB4  CB3  CB2    0.00  0.0  0
 BP6  CONST_19  CB6  CB1  CB2  CB3    0.00  0.0  0
 BP6  CONST_20  CB6  CB5  CB4  CB3    0.00  0.0  0
 BP6  CONST_21  OA3  CA3  CA2  CA1  180.00  0.0  0
 BP6  CONST_22  CL1  CB2  CB1  CA1    0.00  0.0  0
 BP6  CONST_23  CL2  CB6  CB1  CA1    0.00  0.0  0
 BP6  CONST_24  CA6  CA1  CA2  OA2  180.00  0.0  0
 BP6  CONST_25  CB1  CA1  CA2  OA2    0.00  0.0  0
 BP6  CONST_26  CA4  CA3  CA2  OA2  180.00  0.0  0
 BP6  CONST_27  CA5  CA4  CA3  OA3  180.00  0.0  0
 BP6  CONST_28  CL2  CB6  CB1  CB2  180.00  0.0  0
 BP6  CONST_29  CL1  CB2  CB3  CB4  180.00  0.0  0
 BP6  CONST_30  CL2  CB6  CB5  CB4  180.00  0.0  0
 BP6  CONST_31  CL1  CB2  CB1  CB6  180.00  0.0  0
 BP6  CONST_32  HA5  CA5  CA6  CA1  180.00  0.0  0
 BP6  CONST_33  HA6  CA6  CA1  CA2  180.00  0.0  0
 BP6  CONST_34  HA4  CA4  CA3  CA2  180.00  0.0  0
 BP6  CONST_35  HB3  CB3  CB2  CB1  180.00  0.0  0
 BP6  CONST_36  HB5  CB5  CB6  CB1  180.00  0.0  0
 BP6  CONST_37  HB4  CB4  CB3  CB2  180.00  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
 BP6  plan-1  CA1  0.020
 BP6  plan-1  CA2  0.020
 BP6  plan-1  OA2  0.020
 BP6  plan-1  CA3  0.020
 BP6  plan-1  OA3  0.020
 BP6  plan-1  CA4  0.020
 BP6  plan-1  CA5  0.020
 BP6  plan-1  CA6  0.020
 BP6  plan-1  CB1  0.020
 BP6  plan-1  HA4  0.020
 BP6  plan-1  HA5  0.020
 BP6  plan-1  HA6  0.020
 BP6  plan-2  CA1  0.020
 BP6  plan-2  CB1  0.020
 BP6  plan-2  CB2  0.020
 BP6  plan-2  CB3  0.020
 BP6  plan-2  CB4  0.020
 BP6  plan-2  CB5  0.020
 BP6  plan-2  CB6  0.020
 BP6  plan-2  CL1  0.020
 BP6  plan-2  CL2  0.020
 BP6  plan-2  HB3  0.020
 BP6  plan-2  HB4  0.020
 BP6  plan-2  HB5  0.020

