# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 16:22:21 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 4-bromo-2-methoxyphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(Br)ccc1O
#
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
 3Z7  3Z7  '4-bromo-2-methoxyphenol  '  ligand  17  10  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3Z7
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
 3Z7  C1   C   CR6   0   0.311  -1.6420   0.2845  -0.0647
 3Z7  C2   C   CR16  0  -0.349  -0.2977   0.6135   0.0136
 3Z7  C3   C   CR6   0   0.286  -2.0372  -1.0648  -0.1040
 3Z7  C4   C   CR16  0  -0.340  -1.0727  -2.0548  -0.0617
 3Z7  C5   C   CR6   0  -0.122   0.6495  -0.4060   0.0543
 3Z7  C6   C   CR16  0  -0.249   0.2796  -1.7354   0.0181
 3Z7  O7   O   O2    0  -0.484  -2.6534   1.1721  -0.1078
 3Z7  BR8  BR  BR    0  -0.057   2.4802   0.0550   0.1622
 3Z7  O9   O   OH1   0  -0.626  -3.3350  -1.4120  -0.1804
 3Z7  C10  C   CH3   0  -0.436  -2.3492   2.5536  -0.0741
 3Z7  H11  H   HCR6  0   0.303   0.0149   1.6487   0.0439
 3Z7  H12  H   HCR6  0   0.276  -1.3788  -3.0930  -0.0915
 3Z7  H13  H   HCR6  0   0.277   1.0145  -2.5274   0.0503
 3Z7  H14  H   HOH1  0   0.474  -3.8934  -0.6254  -0.2097
 3Z7  H15  H   HCH3  0   0.235  -1.8335   2.8300   0.8489
 3Z7  H16  H   HCH3  0   0.235  -1.7373   2.8527  -0.9287
 3Z7  H17  H   HCH3  0   0.267  -3.2987   3.0801  -0.1193

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
 3Z7  C10  O7   single    1.415  0.020  1.415
 3Z7  O7   C1   single    1.346  0.020  1.346
 3Z7  C2   C1   aromatic  1.386  0.020  1.386
 3Z7  C2   C5   aromatic  1.392  0.020  1.392
 3Z7  C1   C3   aromatic  1.407  0.020  1.407
 3Z7  BR8  C5   single    1.891  0.020  1.891
 3Z7  C5   C6   aromatic  1.380  0.020  1.380
 3Z7  C3   O9   single    1.346  0.020  1.346
 3Z7  C3   C4   aromatic  1.383  0.020  1.383
 3Z7  C6   C4   aromatic  1.392  0.020  1.392
 3Z7  C2   H11  single    0.930  0.020  1.080
 3Z7  C4   H12  single    0.930  0.020  1.080
 3Z7  C6   H13  single    0.930  0.020  1.080
 3Z7  O9   H14  single    0.850  0.020  0.980
 3Z7  C10  H15  single    0.970  0.020  1.090
 3Z7  C10  H16  single    0.970  0.020  1.090
 3Z7  C10  H17  single    0.970  0.020  1.090

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
 3Z7  O7   C1   C3   114.86  3.000
 3Z7  C3   C1   C2   120.12  3.000
 3Z7  O7   C1   C2   125.02  3.000
 3Z7  H11  C2   C5   120.23  3.000
 3Z7  H11  C2   C1   120.59  3.000
 3Z7  C5   C2   C1   119.18  3.000
 3Z7  O9   C3   C4   119.32  3.000
 3Z7  C4   C3   C1   119.34  3.000
 3Z7  O9   C3   C1   121.34  3.000
 3Z7  H12  C4   C6   119.76  3.000
 3Z7  H12  C4   C3   119.23  3.000
 3Z7  C6   C4   C3   121.01  3.000
 3Z7  BR8  C5   C6   119.72  3.000
 3Z7  C6   C5   C2   121.48  3.000
 3Z7  BR8  C5   C2   118.80  3.000
 3Z7  H13  C6   C5   121.51  3.000
 3Z7  H13  C6   C4   119.62  3.000
 3Z7  C5   C6   C4   118.87  3.000
 3Z7  C10  O7   C1   118.78  3.000
 3Z7  H14  O9   C3   110.45  3.000
 3Z7  H17  C10  H16  108.91  3.000
 3Z7  H17  C10  H15  108.96  3.000
 3Z7  H16  C10  H15  109.09  3.000
 3Z7  H17  C10  O7   106.51  3.000
 3Z7  H16  C10  O7   111.65  3.000
 3Z7  H15  C10  O7   111.63  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
 3Z7  CONST_01  C6   C5   C2  C1    0.00   0.0  0
 3Z7  CONST_02  C6   C4   C3  C1    0.00   0.0  0
 3Z7  CONST_03  C4   C3   C1  C2    0.00   0.0  0
 3Z7  CONST_04  C4   C6   C5  C2    0.00   0.0  0
 3Z7  CONST_05  C5   C2   C1  C3    0.00   0.0  0
 3Z7  CONST_06  C5   C6   C4  C3    0.00   0.0  0
 3Z7  CONST_07  BR8  C5   C2  C1  180.00   0.0  0
 3Z7  CONST_08  O9   C3   C1  C2  180.00   0.0  0
 3Z7  CONST_09  O7   C1   C3  C4  180.00   0.0  0
 3Z7  CONST_10  BR8  C5   C6  C4  180.00   0.0  0
 3Z7  CONST_11  O7   C1   C2  C5  180.00   0.0  0
 3Z7  CONST_12  O9   C3   C4  C6  180.00   0.0  0
 3Z7  CONST_13  H12  C4   C3  C1  180.00   0.0  0
 3Z7  CONST_14  H13  C6   C5  C2  180.00   0.0  0
 3Z7  CONST_15  H11  C2   C1  C3  180.00   0.0  0
 3Z7  Var_01    H15  C10  O7  C1  -61.23  30.0  3

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
 3Z7  plan-1  C1   0.020
 3Z7  plan-1  C2   0.020
 3Z7  plan-1  C3   0.020
 3Z7  plan-1  C4   0.020
 3Z7  plan-1  C5   0.020
 3Z7  plan-1  C6   0.020
 3Z7  plan-1  O7   0.020
 3Z7  plan-1  BR8  0.020
 3Z7  plan-1  O9   0.020
 3Z7  plan-1  H11  0.020
 3Z7  plan-1  H12  0.020
 3Z7  plan-1  H13  0.020

