# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 03:44:45 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: 2'-chlorobiphenyl-2,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cccc(c1O)c2ccccc2Cl
#
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
 BP3  BP3  2'-chlorobiphenyl-2,3-diol  ligand  24  15  .  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_BP3
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
 BP3  CA1  C   CR6   0  -0.085  -0.5832  -0.1954   0.4050
 BP3  CA2  C   CR6   0   0.275   0.0236   0.7280   1.2477
 BP3  OA2  O   OH1   0  -0.622   0.6624   1.7851   0.7055
 BP3  CA3  C   CR6   0   0.268  -0.0325   0.5437   2.6369
 BP3  OA3  O   OH1   0  -0.647   0.5866   1.4892   3.3805
 BP3  CA4  C   CR16  0  -0.379  -0.6896  -0.5539   3.1654
 BP3  CA5  C   CR16  0  -0.265  -1.2929  -1.4784   2.3191
 BP3  CA6  C   CR16  0  -0.288  -1.2370  -1.3011   0.9492
 BP3  CB1  C   CR6   0   0.177  -0.5399   0.0112  -1.0603
 BP3  CB2  C   CR6   0  -0.113   0.2764  -0.7504  -1.8922
 BP3  CB3  C   CR16  0  -0.196   0.2949  -0.5668  -3.2675
 BP3  CB4  C   CR16  0  -0.274  -0.5154   0.4041  -3.8347
 BP3  CB5  C   CR16  0  -0.233  -1.3350   1.1826  -3.0283
 BP3  CB6  C   CR16  0  -0.295  -1.3407   0.9840  -1.6567
 BP3  CL1  CL  CL    0  -0.129   1.3185  -1.9561  -1.2078
 BP3  HA2  H   HOH1  0   0.474   1.0126   2.3560   1.3994
 BP3  HA3  H   HOH1  0   0.483   0.5113   1.2906   4.3203
 BP3  HA4  H   HCR6  0   0.274  -0.7303  -0.6908   4.2402
 BP3  HA5  H   HCR6  0   0.257  -1.8036  -2.3341   2.7392
 BP3  HA6  H   HCR6  0   0.251  -1.7064  -2.0170   0.2868
 BP3  HB3  H   HCR6  0   0.280   0.9396  -1.1741  -3.8881
 BP3  HB4  H   HCR6  0   0.268  -0.5023   0.5500  -4.9066
 BP3  HB5  H   HCR6  0   0.263  -1.9676   1.9425  -3.4671
 BP3  HB6  H   HCR6  0   0.259  -1.9828   1.5855  -1.0261

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
 BP3  CA1  CA2  aromatic  1.390  0.020  1.390
 BP3  CA1  CA6  aromatic  1.395  0.020  1.395
 BP3  CA1  CB1  single    1.480  0.020  1.480
 BP3  CA2  OA2  single    1.349  0.020  1.349
 BP3  CA2  CA3  aromatic  1.402  0.020  1.402
 BP3  OA2  HA2  single    0.850  0.020  0.980
 BP3  CA3  OA3  single    1.353  0.020  1.353
 BP3  CA3  CA4  aromatic  1.384  0.020  1.384
 BP3  OA3  HA3  single    0.850  0.020  0.980
 BP3  CA4  CA5  aromatic  1.391  0.020  1.391
 BP3  CA4  HA4  single    0.930  0.020  1.080
 BP3  CA5  CA6  aromatic  1.383  0.020  1.383
 BP3  CA5  HA5  single    0.930  0.020  1.080
 BP3  CA6  HA6  single    0.930  0.020  1.080
 BP3  CB1  CB2  aromatic  1.392  0.020  1.392
 BP3  CB1  CB6  aromatic  1.394  0.020  1.394
 BP3  CB2  CB3  aromatic  1.388  0.020  1.388
 BP3  CB2  CL1  single    1.734  0.020  1.734
 BP3  CB3  CB4  aromatic  1.386  0.020  1.386
 BP3  CB3  HB3  single    0.930  0.020  1.080
 BP3  CB4  CB5  aromatic  1.389  0.020  1.389
 BP3  CB4  HB4  single    0.930  0.020  1.080
 BP3  CB5  CB6  aromatic  1.386  0.020  1.386
 BP3  CB5  HB5  single    0.930  0.020  1.080
 BP3  CB6  HB6  single    0.930  0.020  1.080

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
 BP3  CB1  CA1  CA6  120.69  3.000
 BP3  CB1  CA1  CA2  119.65  3.000
 BP3  CA6  CA1  CA2  119.66  3.000
 BP3  CA3  CA2  OA2  121.34  3.000
 BP3  CA3  CA2  CA1  119.72  3.000
 BP3  OA2  CA2  CA1  118.94  3.000
 BP3  HA2  OA2  CA2  110.28  3.000
 BP3  CA4  CA3  OA3  124.16  3.000
 BP3  CA4  CA3  CA2  120.10  3.000
 BP3  OA3  CA3  CA2  115.74  3.000
 BP3  HA3  OA3  CA3  110.88  3.000
 BP3  HA4  CA4  CA5  120.19  3.000
 BP3  HA4  CA4  CA3  119.77  3.000
 BP3  CA5  CA4  CA3  120.04  3.000
 BP3  HA5  CA5  CA6  120.36  3.000
 BP3  HA5  CA5  CA4  119.63  3.000
 BP3  CA6  CA5  CA4  120.01  3.000
 BP3  HA6  CA6  CA5  120.27  3.000
 BP3  HA6  CA6  CA1  119.26  3.000
 BP3  CA5  CA6  CA1  120.47  3.000
 BP3  CB6  CB1  CB2  117.57  3.000
 BP3  CB6  CB1  CA1  120.27  3.000
 BP3  CB2  CB1  CA1  122.16  3.000
 BP3  CL1  CB2  CB3  118.36  3.000
 BP3  CL1  CB2  CB1  119.79  3.000
 BP3  CB3  CB2  CB1  121.85  3.000
 BP3  HB3  CB3  CB4  120.47  3.000
 BP3  HB3  CB3  CB2  120.16  3.000
 BP3  CB4  CB3  CB2  119.37  3.000
 BP3  HB4  CB4  CB5  120.46  3.000
 BP3  HB4  CB4  CB3  119.52  3.000
 BP3  CB5  CB4  CB3  120.02  3.000
 BP3  HB5  CB5  CB6  119.98  3.000
 BP3  HB5  CB5  CB4  120.23  3.000
 BP3  CB6  CB5  CB4  119.79  3.000
 BP3  HB6  CB6  CB5  119.96  3.000
 BP3  HB6  CB6  CB1  118.64  3.000
 BP3  CB5  CB6  CB1  121.40  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
 BP3  CONST_01  CA4  CA3  CA2  CA1    0.00  0.0  0
 BP3  CONST_02  CA4  CA5  CA6  CA1    0.00  0.0  0
 BP3  CONST_03  CB3  CB2  CB1  CA1  180.00  0.0  0
 BP3  CONST_04  CB5  CB6  CB1  CA1  180.00  0.0  0
 BP3  CONST_05  CA5  CA6  CA1  CA2    0.00  0.0  0
 BP3  CONST_08  CA5  CA4  CA3  CA2    0.00  0.0  0
 BP3  CONST_09  CA6  CA1  CA2  CA3    0.00  0.0  0
 BP3  CONST_10  CB1  CA1  CA2  CA3  180.00  0.0  0
 BP3  CONST_11  CA6  CA5  CA4  CA3    0.00  0.0  0
 BP3  CONST_12  CB1  CA1  CA6  CA5  180.00  0.0  0
 BP3  CONST_15  CB4  CB3  CB2  CB1    0.00  0.0  0
 BP3  CONST_16  CB4  CB5  CB6  CB1    0.00  0.0  0
 BP3  CONST_17  CB5  CB6  CB1  CB2    0.00  0.0  0
 BP3  CONST_18  CB5  CB4  CB3  CB2    0.00  0.0  0
 BP3  CONST_19  CB6  CB1  CB2  CB3    0.00  0.0  0
 BP3  CONST_20  CB6  CB5  CB4  CB3    0.00  0.0  0
 BP3  CONST_21  OA3  CA3  CA2  CA1  180.00  0.0  0
 BP3  CONST_22  CL1  CB2  CB1  CA1    0.00  0.0  0
 BP3  CONST_23  CA6  CA1  CA2  OA2  180.00  0.0  0
 BP3  CONST_24  CB1  CA1  CA2  OA2    0.00  0.0  0
 BP3  CONST_25  CA4  CA3  CA2  OA2  180.00  0.0  0
 BP3  CONST_26  CA5  CA4  CA3  OA3  180.00  0.0  0
 BP3  CONST_27  CL1  CB2  CB3  CB4  180.00  0.0  0
 BP3  CONST_28  CL1  CB2  CB1  CB6  180.00  0.0  0
 BP3  CONST_29  HA5  CA5  CA6  CA1  180.00  0.0  0
 BP3  CONST_30  HB6  CB6  CB1  CA1    0.00  0.0  0
 BP3  CONST_31  HA6  CA6  CA1  CA2  180.00  0.0  0
 BP3  CONST_32  HA4  CA4  CA3  CA2  180.00  0.0  0
 BP3  CONST_33  HB3  CB3  CB2  CB1  180.00  0.0  0
 BP3  CONST_34  HB5  CB5  CB6  CB1  180.00  0.0  0
 BP3  CONST_35  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
 BP3  plan-1  CA1  0.020
 BP3  plan-1  CA2  0.020
 BP3  plan-1  OA2  0.020
 BP3  plan-1  CA3  0.020
 BP3  plan-1  OA3  0.020
 BP3  plan-1  CA4  0.020
 BP3  plan-1  CA5  0.020
 BP3  plan-1  CA6  0.020
 BP3  plan-1  CB1  0.020
 BP3  plan-1  HA4  0.020
 BP3  plan-1  HA5  0.020
 BP3  plan-1  HA6  0.020
 BP3  plan-2  CA1  0.020
 BP3  plan-2  CB1  0.020
 BP3  plan-2  CB2  0.020
 BP3  plan-2  CB3  0.020
 BP3  plan-2  CB4  0.020
 BP3  plan-2  CB5  0.020
 BP3  plan-2  CB6  0.020
 BP3  plan-2  CL1  0.020
 BP3  plan-2  HB3  0.020
 BP3  plan-2  HB4  0.020
 BP3  plan-2  HB5  0.020
 BP3  plan-2  HB6  0.020

