# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 16:25:39 2020
#   Inital geometry file: a 42 line input string
#   Ligand name: (6-bromopyridin-2-yl)methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1cccc(Br)n1
#
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
 4HU  4HU  (6-bromopyridin-2-yl)methanol  ligand  15  9  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4HU
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
 4HU  C1  C   CR6   0   0.195  -1.8542   0.2055  -0.0364
 4HU  C2  C   CR16  0  -0.319  -2.1762  -1.1434  -0.0257
 4HU  C3  C   CR16  0  -0.118  -1.1405  -2.0670  -0.0145
 4HU  C4  C   CR16  0  -0.260   0.1732  -1.6318  -0.0144
 4HU  C5  C   CR6   0   0.077   0.3672  -0.2585  -0.0275
 4HU  BR  BR  BR    0  -0.042   2.1404   0.4175  -0.0288
 4HU  N   N   N     0  -0.407  -0.5902   0.6303  -0.0384
 4HU  C   C   CH2   0  -0.163  -2.8851   1.2957  -0.0431
 4HU  O   O   OH1   0  -0.636  -4.1704   0.7440  -0.0606
 4HU  H1  H   HCR6  0   0.271  -3.2056  -1.4684  -0.0242
 4HU  H2  H   HCR6  0   0.261  -1.3538  -3.1272  -0.0039
 4HU  H3  H   HCR6  0   0.265   0.9985  -2.3277  -0.0034
 4HU  H4  H   HCH2  0   0.224  -2.7156   1.9247   0.8395
 4HU  H5  H   HCH2  0   0.211  -2.6958   1.9375  -0.9146
 4HU  H6  H   HOH1  0   0.441  -4.7979   1.4415   0.1371

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
 4HU  C   O   single    1.399  0.020  1.399
 4HU  C   C1  single    1.500  0.020  1.500
 4HU  N   C1  aromatic  1.334  0.020  1.334
 4HU  N   C5  aromatic  1.306  0.020  1.306
 4HU  C1  C2  aromatic  1.387  0.020  1.387
 4HU  BR  C5  single    1.898  0.020  1.898
 4HU  C5  C4  aromatic  1.387  0.020  1.387
 4HU  C2  C3  aromatic  1.388  0.020  1.388
 4HU  C3  C4  aromatic  1.384  0.020  1.384
 4HU  C2  H1  single    0.930  0.020  1.080
 4HU  C3  H2  single    0.930  0.020  1.080
 4HU  C4  H3  single    0.930  0.020  1.080
 4HU  C   H4  single    0.970  0.020  1.090
 4HU  C   H5  single    0.970  0.020  1.090
 4HU  O   H6  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
 4HU  C   C1  N   114.82  3.000
 4HU  N   C1  C2  122.00  3.000
 4HU  C   C1  C2  123.18  3.000
 4HU  H1  C2  C3  120.75  3.000
 4HU  H1  C2  C1  120.95  3.000
 4HU  C3  C2  C1  118.30  3.000
 4HU  H2  C3  C4  119.70  3.000
 4HU  H2  C3  C2  120.36  3.000
 4HU  C4  C3  C2  119.94  3.000
 4HU  H3  C4  C5  122.10  3.000
 4HU  H3  C4  C3  121.53  3.000
 4HU  C5  C4  C3  116.37  3.000
 4HU  N   C5  BR  116.26  3.000
 4HU  BR  C5  C4  118.91  3.000
 4HU  N   C5  C4  124.83  3.000
 4HU  C5  N   C1  118.55  3.000
 4HU  H5  C   H4  106.06  3.000
 4HU  H5  C   O   112.26  3.000
 4HU  H4  C   O   112.23  3.000
 4HU  H5  C   C1  108.03  3.000
 4HU  H4  C   C1  107.87  3.000
 4HU  O   C   C1  110.17  3.000
 4HU  H6  O   C   108.17  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
 4HU  CONST_01  C4  C5  N   C1    0.00   0.0  0
 4HU  CONST_02  C4  C3  C2  C1    0.00   0.0  0
 4HU  CONST_03  C5  N   C1  C2    0.00   0.0  0
 4HU  CONST_04  C5  C4  C3  C2    0.00   0.0  0
 4HU  CONST_05  N   C1  C2  C3    0.00   0.0  0
 4HU  CONST_06  N   C5  C4  C3    0.00   0.0  0
 4HU  CONST_07  BR  C5  N   C1  180.00   0.0  0
 4HU  CONST_08  C   C1  C2  C3  180.00   0.0  0
 4HU  CONST_09  BR  C5  C4  C3  180.00   0.0  0
 4HU  CONST_10  C   C1  N   C5  180.00   0.0  0
 4HU  CONST_11  H2  C3  C2  C1  180.00   0.0  0
 4HU  CONST_12  H3  C4  C3  C2  180.00   0.0  0
 4HU  CONST_13  H1  C2  C3  C4  180.00   0.0  0
 4HU  Var_01    O   C   C1  C2   -1.04  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
 4HU  plan-1  C1  0.020
 4HU  plan-1  C2  0.020
 4HU  plan-1  C3  0.020
 4HU  plan-1  C4  0.020
 4HU  plan-1  C5  0.020
 4HU  plan-1  BR  0.020
 4HU  plan-1  N   0.020
 4HU  plan-1  C   0.020
 4HU  plan-1  H1  0.020
 4HU  plan-1  H2  0.020
 4HU  plan-1  H3  0.020

