# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 10:38:28 2020
#   Inital geometry file: a 29 line input string
#   Ligand name: 4-bromo-1H-imidazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Brc1c[nH]cn1
#
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
 ES3  ES3  '4-bromo-1H-imidazole     '  ligand  9  6  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ES3
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
 ES3  BR01  BR  BR    0  -0.050  -1.3905  -0.0696  0.0418
 ES3  C02   C   CR5   0  -0.034   0.4743  -0.0144  0.0321
 ES3  C03   C   CR15  0  -0.068   1.2519   1.1075  0.0245
 ES3  N04   N   NR15  0  -0.555   2.5256   0.6240  0.0202
 ES3  C05   C   CR15  0   0.105   2.4621  -0.7194  0.0253
 ES3  N06   N   N     0  -0.425   1.2206  -1.1428  0.0327
 ES3  H03   H   HCR5  0   0.305   1.0170   2.1573  0.0240
 ES3  HN04  H   HNR5  0   0.431   3.3671   1.1797  0.0161
 ES3  H05   H   HCR5  0   0.291   3.3407  -1.3444  0.0236

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
 ES3  BR01  C02   single    1.866  0.020  1.866
 ES3  C02   C03   aromatic  1.365  0.020  1.365
 ES3  C02   N06   aromatic  1.353  0.020  1.353
 ES3  C03   N04   aromatic  1.362  0.020  1.362
 ES3  N04   C05   aromatic  1.345  0.020  1.345
 ES3  C05   N06   aromatic  1.312  0.020  1.312
 ES3  C03   H03   single    0.930  0.020  1.080
 ES3  N04   HN04  single    0.860  0.020  1.020
 ES3  C05   H05   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
 ES3  N06   C02  C03   111.79  3.000
 ES3  N06   C02  BR01  121.79  3.000
 ES3  C03   C02  BR01  126.42  3.000
 ES3  H03   C03  N04   123.40  3.000
 ES3  H03   C03  C02   132.66  3.000
 ES3  N04   C03  C02   103.94  3.000
 ES3  HN04  N04  C05   126.15  3.000
 ES3  HN04  N04  C03   125.77  3.000
 ES3  C05   N04  C03   108.08  3.000
 ES3  H05   C05  N06   125.74  3.000
 ES3  H05   C05  N04   122.71  3.000
 ES3  N06   C05  N04   111.54  3.000
 ES3  C05   N06  C02   104.65  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
 ES3  CONST_01  C05   N04  C03  C02     0.00  0.0  0
 ES3  CONST_02  N04   C05  N06  C02     0.00  0.0  0
 ES3  CONST_03  C05   N06  C02  C03     0.00  0.0  0
 ES3  CONST_04  N06   C05  N04  C03     0.00  0.0  0
 ES3  CONST_05  N06   C02  C03  N04     0.00  0.0  0
 ES3  CONST_06  N04   C03  C02  BR01  180.00  0.0  0
 ES3  CONST_07  C05   N06  C02  BR01  180.00  0.0  0
 ES3  CONST_08  HN04  N04  C03  C02   180.00  0.0  0
 ES3  CONST_09  H05   C05  N06  C02   180.00  0.0  0
 ES3  CONST_10  H03   C03  N04  C05   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
 ES3  plan-1  BR01  0.020
 ES3  plan-1  C02   0.020
 ES3  plan-1  C03   0.020
 ES3  plan-1  N04   0.020
 ES3  plan-1  C05   0.020
 ES3  plan-1  N06   0.020
 ES3  plan-1  H03   0.020
 ES3  plan-1  HN04  0.020
 ES3  plan-1  H05   0.020

