# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 16:36:58 2022
#   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  19  13  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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   0.399  11.7549   2.6909  -13.5939
 QBV  O1   O   O      0  -0.595  11.9095   2.8176  -14.8255
 QBV  C2   C   C1     0  -0.441  12.7713   1.8602  -12.8378
 QBV  C3   C   C1     0  -0.250  13.7911   1.2347  -13.4313
 QBV  C1'  C   C      0   0.135  14.8209   0.4133  -12.7947
 QBV  C2'  C   C1     0  -0.286  15.7839  -0.1990  -13.5983
 QBV  C3'  C   C      0  -0.200  16.7810  -0.9869  -13.0480
 QBV  C4'  C   C      0   0.392  16.8587  -1.1919  -11.6717
 QBV  C5'  C   C1     0  -0.356  15.8993  -0.5778  -10.8653
 QBV  C6'  C   C1     0  -0.304  14.9037   0.2045  -11.4150
 QBV  O4'  O   OH1    0  -0.605  17.8405  -1.9613  -11.1850
 QBV  BR   BR  BR     0  -0.037  18.0617  -1.8005  -14.1670
 QBV  O2   O   OC    -1  -0.608  10.8407   3.1778  -12.8968
 QBV  H2   H   H      0   0.223  12.6278   1.7874  -11.7632
 QBV  H3   H   H      0   0.234  13.8826   1.3340  -14.5090
 QBV  H2'  H   H      0   0.275  15.7478  -0.0536  -14.6712
 QBV  H1   H   H      0   0.281  15.9393  -0.7207   -9.7913
 QBV  H6'  H   H      0   0.260  14.1817   0.6592  -10.7493
 QBV  H4   H   HOH1   0   0.483  17.7784  -2.0230  -10.2241

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   deloc     1.248  0.020  1.248
 QBV  BR   C3'  single    1.885  0.020  1.885
 QBV  C2'  C3'  aromatic  1.385  0.020  1.385
 QBV  C2'  C1'  aromatic  1.396  0.020  1.396
 QBV  C1   C2   single    1.515  0.020  1.515
 QBV  C3   C2   double    1.335  0.020  1.335
 QBV  C3   C1'  single    1.463  0.020  1.463
 QBV  C3'  C4'  aromatic  1.394  0.020  1.394
 QBV  C1'  C6'  aromatic  1.398  0.020  1.398
 QBV  C4'  O4'  single    1.339  0.020  1.339
 QBV  C4'  C5'  aromatic  1.396  0.020  1.396
 QBV  C6'  C5'  aromatic  1.380  0.020  1.380
 QBV  C1   O2   deloc     1.248  0.020  1.248
 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

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   115.24  3.000
 QBV  O2   C1   O1   127.03  3.000
 QBV  C2   C1   O1   117.73  3.000
 QBV  H2   C2   C3   120.59  3.000
 QBV  H2   C2   C1   116.22  3.000
 QBV  C3   C2   C1   123.19  3.000
 QBV  H3   C3   C1'  115.07  3.000
 QBV  H3   C3   C2   117.55  3.000
 QBV  C1'  C3   C2   127.38  3.000
 QBV  C6'  C1'  C2'  117.50  3.000
 QBV  C6'  C1'  C3   123.71  3.000
 QBV  C2'  C1'  C3   118.79  3.000
 QBV  H2'  C2'  C3'  119.60  3.000
 QBV  H2'  C2'  C1'  119.23  3.000
 QBV  C3'  C2'  C1'  121.17  3.000
 QBV  BR   C3'  C4'  119.00  3.000
 QBV  C4'  C3'  C2'  121.08  3.000
 QBV  BR   C3'  C2'  119.92  3.000
 QBV  O4'  C4'  C5'  123.15  3.000
 QBV  C5'  C4'  C3'  117.88  3.000
 QBV  O4'  C4'  C3'  118.97  3.000
 QBV  H1   C5'  C6'  119.72  3.000
 QBV  H1   C5'  C4'  119.28  3.000
 QBV  C6'  C5'  C4'  121.00  3.000
 QBV  H6'  C6'  C5'  118.32  3.000
 QBV  H6'  C6'  C1'  120.32  3.000
 QBV  C5'  C6'  C1'  121.36  3.000
 QBV  H4   O4'  C4'  110.58  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  Var_01    C2'  C1'  C3   C2   177.76  30.0  2
 QBV  Var_02    C1'  C3   C2   C1   179.99   0.0  2
 QBV  Var_03    C3   C2   C1   O1    -1.93  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-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

