# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 06:40:38 2021
#   Inital geometry file: a 60 line input string
#   Ligand name: (2E)-3-(3-bromo-4-hydroxyphenyl)prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)/C=C/c1ccc(O)c(Br)c1
#
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
 QBV  QBV  '(2E)-3-(3-bromo-4-hydroxyphenyl)prop-2-enoic acid'  ligand  20  13  .  2022-03-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_QBV
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
 QBV  C1   C   C     0   0.535  11.8456   2.7264  -13.5313
 QBV  O1   O   O     0  -0.453  11.8275   2.8471  -14.7357
 QBV  C2   C   C1    0  -0.428  12.8250   1.9437  -12.7659
 QBV  C3   C   C1    0  -0.208  13.7983   1.2733  -13.3953
 QBV  C1'  C   CR6   0   0.126  14.8323   0.4573  -12.7791
 QBV  C2'  C   CR16  0  -0.270  15.7816  -0.1472  -13.6054
 QBV  C3'  C   CR6   0  -0.205  16.7886  -0.9315  -13.0743
 QBV  C4'  C   CR6   0   0.410  16.8815  -1.1415  -11.6976
 QBV  C5'  C   CR16  0  -0.359  15.9313  -0.5378  -10.8701
 QBV  C6'  C   CR16  0  -0.292  14.9283   0.2449  -11.4001
 QBV  O4'  O   OH1   0  -0.597  17.8675  -1.9083  -11.2302
 QBV  BR   BR  BR    0  -0.022  18.0560  -1.7351  -14.2097
 QBV  O2   O   OH1   0  -0.605  10.9523   3.3047  -12.7321
 QBV  H2   H   H     0   0.281  12.7228   1.9343  -11.6876
 QBV  H3   H   H     0   0.271  13.8389   1.3315  -14.4786
 QBV  H2'  H   HCR6  0   0.284  15.7256   0.0035  -14.6765
 QBV  H1   H   HCR6  0   0.291  15.9860  -0.6900   -9.7983
 QBV  H6'  H   HCR6  0   0.271  14.2121   0.6926  -10.7240
 QBV  H4   H   HOH1  0   0.488  17.8175  -1.9790  -10.2691
 QBV  H5   H   HOH1  0   0.481  10.3189   3.8138  -13.2593

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
 QBV  O1   C1   double    1.210  0.020  1.210
 QBV  BR   C3'  single    1.882  0.020  1.882
 QBV  C2'  C3'  aromatic  1.382  0.020  1.382
 QBV  C2'  C1'  aromatic  1.396  0.020  1.396
 QBV  C1   C2   single    1.469  0.020  1.469
 QBV  C3   C2   double    1.339  0.020  1.339
 QBV  C3   C1'  single    1.454  0.020  1.454
 QBV  C3'  C4'  aromatic  1.396  0.020  1.396
 QBV  C1'  C6'  aromatic  1.399  0.020  1.399
 QBV  C4'  O4'  single    1.334  0.020  1.334
 QBV  C4'  C5'  aromatic  1.397  0.020  1.397
 QBV  C6'  C5'  aromatic  1.378  0.020  1.378
 QBV  C1   O2   single    1.331  0.020  1.331
 QBV  C2   H2   single    0.930  0.020  1.080
 QBV  C3   H3   single    0.930  0.020  1.080
 QBV  C2'  H2'  single    0.930  0.020  1.080
 QBV  C5'  H1   single    0.930  0.020  1.080
 QBV  C6'  H6'  single    0.930  0.020  1.080
 QBV  O4'  H4   single    0.850  0.020  0.980
 QBV  O2   H5   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
 QBV  O2   C1   C2   111.48  3.000
 QBV  O2   C1   O1   122.96  3.000
 QBV  C2   C1   O1   125.56  3.000
 QBV  H2   C2   C3   122.15  3.000
 QBV  H2   C2   C1   117.42  3.000
 QBV  C3   C2   C1   120.43  3.000
 QBV  H3   C3   C1'  115.23  3.000
 QBV  H3   C3   C2   118.00  3.000
 QBV  C1'  C3   C2   126.77  3.000
 QBV  C6'  C1'  C2'  118.10  3.000
 QBV  C6'  C1'  C3   123.49  3.000
 QBV  C2'  C1'  C3   118.40  3.000
 QBV  H2'  C2'  C3'  119.77  3.000
 QBV  H2'  C2'  C1'  119.33  3.000
 QBV  C3'  C2'  C1'  120.90  3.000
 QBV  BR   C3'  C4'  119.08  3.000
 QBV  C4'  C3'  C2'  120.85  3.000
 QBV  BR   C3'  C2'  120.07  3.000
 QBV  O4'  C4'  C5'  122.93  3.000
 QBV  C5'  C4'  C3'  118.29  3.000
 QBV  O4'  C4'  C3'  118.78  3.000
 QBV  H1   C5'  C6'  119.78  3.000
 QBV  H1   C5'  C4'  119.39  3.000
 QBV  C6'  C5'  C4'  120.83  3.000
 QBV  H6'  C6'  C5'  118.46  3.000
 QBV  H6'  C6'  C1'  120.52  3.000
 QBV  C5'  C6'  C1'  121.03  3.000
 QBV  H4   O4'  C4'  110.66  3.000
 QBV  H5   O2   C1   109.91  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
 QBV  CONST_01  C4'  C3'  C2'  C1'     0.00   0.0  0
 QBV  CONST_02  C4'  C5'  C6'  C1'     0.00   0.0  0
 QBV  CONST_03  C5'  C4'  C3'  C2'     0.00   0.0  0
 QBV  CONST_04  C5'  C6'  C1'  C2'     0.00   0.0  0
 QBV  CONST_05  C6'  C1'  C2'  C3'     0.00   0.0  0
 QBV  CONST_06  C6'  C5'  C4'  C3'     0.00   0.0  0
 QBV  CONST_07  C3'  C2'  C1'  C3    180.00   0.0  0
 QBV  CONST_08  C5'  C6'  C1'  C3    180.00   0.0  0
 QBV  CONST_09  BR   C3'  C2'  C1'   180.00   0.0  0
 QBV  CONST_10  O4'  C4'  C3'  C2'   180.00   0.0  0
 QBV  CONST_11  BR   C3'  C4'  C5'   180.00   0.0  0
 QBV  CONST_12  O4'  C4'  C5'  C6'   180.00   0.0  0
 QBV  CONST_13  H1   C5'  C6'  C1'   180.00   0.0  0
 QBV  CONST_14  H6'  C6'  C1'  C2'   180.00   0.0  0
 QBV  CONST_15  H2'  C2'  C3'  C4'   180.00   0.0  0
 QBV  CONST_16  H5   O2   C1   O1      0.00   0.0  0
 QBV  Var_01    C2'  C1'  C3   C2   -178.79  30.0  2
 QBV  Var_02    C1'  C3   C2   C1   -179.82   0.0  2
 QBV  Var_03    C3   C2   C1   O1     -0.67  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
 QBV  plan-1  C3   0.020
 QBV  plan-1  C1'  0.020
 QBV  plan-1  C2'  0.020
 QBV  plan-1  C3'  0.020
 QBV  plan-1  C4'  0.020
 QBV  plan-1  C5'  0.020
 QBV  plan-1  C6'  0.020
 QBV  plan-1  O4'  0.020
 QBV  plan-1  BR   0.020
 QBV  plan-1  H2'  0.020
 QBV  plan-1  H1   0.020
 QBV  plan-1  H6'  0.020
 QBV  plan-2  C1   0.020
 QBV  plan-2  O1   0.020
 QBV  plan-2  C2   0.020
 QBV  plan-2  O2   0.020
 QBV  plan-2  H5   0.020
 QBV  plan-3  C1   0.020
 QBV  plan-3  C2   0.020
 QBV  plan-3  C3   0.020
 QBV  plan-3  C1'  0.020
 QBV  plan-3  H2   0.020
 QBV  plan-3  H3   0.020

