# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 12:59:24 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: 4-(1H-imidazol-2-yl)pyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [nH]1ccnc1c2ccncc2
#
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
 4FL  4FL  4-(1H-imidazol-2-yl)pyridine  ligand  18  11  .  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_4FL
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
 4FL  C4  C  CR16  0  -0.365   1.1402   1.2010   0.0311
 4FL  C7  C  CR16  0  -0.379   1.1349  -1.1798   0.0031
 4FL  C5  C  CR16  0  -0.056   2.5220   1.1421   0.0381
 4FL  C6  C  CR16  0  -0.057   2.5195  -1.1245   0.0117
 4FL  C1  C  CR15  0  -0.094  -3.1335  -0.6123  -0.0233
 4FL  C   C  CR15  0  -0.209  -3.0615   0.7548   0.0079
 4FL  C3  C  CR6   0   0.140   0.4122   0.0116   0.0130
 4FL  C2  C  CR5   0   0.464  -1.0436   0.0541   0.0053
 4FL  N2  N  N     0  -0.409   3.2141   0.0064   0.0287
 4FL  N   N  NR15  0  -0.628  -1.8434  -1.0379  -0.0240
 4FL  N1  N  N     0  -0.442  -1.7635   1.1541   0.0251
 4FL  H1  H  HCR6  0   0.267   0.6357   2.1571   0.0393
 4FL  H2  H  HCR6  0   0.259   0.6539  -2.1488  -0.0106
 4FL  H3  H  HCR6  0   0.266   3.0987   2.0602   0.0523
 4FL  H4  H  HCR6  0   0.268   3.0913  -2.0457   0.0048
 4FL  H6  H  HCR5  0   0.256  -3.8772   1.4602   0.0178
 4FL  H7  H  HNR5  0   0.427  -1.5581  -2.0045  -0.0448
 4FL  H5  H  HCR5  0   0.293  -3.9649  -1.2955  -0.0454

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
 4FL  C1  N   aromatic  1.359  0.020  1.359
 4FL  C1  C   aromatic  1.369  0.020  1.369
 4FL  N   C2  aromatic  1.354  0.020  1.354
 4FL  C   N1  aromatic  1.358  0.020  1.358
 4FL  C2  N1  aromatic  1.315  0.020  1.315
 4FL  C2  C3  single    1.457  0.020  1.457
 4FL  C4  C3  aromatic  1.395  0.020  1.395
 4FL  C4  C5  aromatic  1.383  0.020  1.383
 4FL  C3  C7  aromatic  1.393  0.020  1.393
 4FL  C5  N2  aromatic  1.330  0.020  1.330
 4FL  C7  C6  aromatic  1.386  0.020  1.386
 4FL  N2  C6  aromatic  1.327  0.020  1.327
 4FL  C4  H1  single    0.930  0.020  1.080
 4FL  C7  H2  single    0.930  0.020  1.080
 4FL  C5  H3  single    0.930  0.020  1.080
 4FL  C6  H4  single    0.930  0.020  1.080
 4FL  C1  H5  single    0.930  0.020  1.080
 4FL  C   H6  single    0.930  0.020  1.080
 4FL  N   H7  single    0.860  0.020  1.020

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
 4FL  H1  C4  C3  120.72  3.000
 4FL  H1  C4  C5  120.26  3.000
 4FL  C3  C4  C5  119.02  3.000
 4FL  H2  C7  C3  122.36  3.000
 4FL  H2  C7  C6  118.69  3.000
 4FL  C3  C7  C6  118.95  3.000
 4FL  H3  C5  N2  116.51  3.000
 4FL  H3  C5  C4  119.69  3.000
 4FL  N2  C5  C4  123.80  3.000
 4FL  H4  C6  N2  116.62  3.000
 4FL  H4  C6  C7  119.54  3.000
 4FL  N2  C6  C7  123.84  3.000
 4FL  H5  C1  N   122.32  3.000
 4FL  H5  C1  C   132.44  3.000
 4FL  N   C1  C   105.24  3.000
 4FL  H6  C   N1  122.04  3.000
 4FL  H6  C   C1  127.84  3.000
 4FL  N1  C   C1  110.13  3.000
 4FL  C2  C3  C7  122.91  3.000
 4FL  C7  C3  C4  117.29  3.000
 4FL  C2  C3  C4  119.79  3.000
 4FL  N1  C2  N   110.59  3.000
 4FL  N1  C2  C3  124.86  3.000
 4FL  N   C2  C3  124.54  3.000
 4FL  C6  N2  C5  117.09  3.000
 4FL  H7  N   C2  127.35  3.000
 4FL  H7  N   C1  124.69  3.000
 4FL  C2  N   C1  107.96  3.000
 4FL  C2  N1  C   106.08  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
 4FL  CONST_01  N   C2  C3  C4  180.00  0.0  0
 4FL  CONST_02  N1  C2  C3  C4    0.00  0.0  0
 4FL  CONST_03  C6  C7  C3  C4    0.00  0.0  0
 4FL  CONST_04  C6  N2  C5  C4    0.00  0.0  0
 4FL  CONST_05  N   C2  C3  C7    0.00  0.0  0
 4FL  CONST_06  N1  C2  C3  C7  180.00  0.0  0
 4FL  CONST_07  C5  C4  C3  C7    0.00  0.0  0
 4FL  CONST_08  C5  N2  C6  C7    0.00  0.0  0
 4FL  CONST_09  C2  C3  C4  C5  180.00  0.0  0
 4FL  CONST_10  C2  C3  C7  C6  180.00  0.0  0
 4FL  CONST_11  N1  C2  N   C1    0.00  0.0  0
 4FL  CONST_12  C3  C2  N   C1  180.00  0.0  0
 4FL  CONST_13  C2  N1  C   C1    0.00  0.0  0
 4FL  CONST_14  C2  N   C1  C     0.00  0.0  0
 4FL  CONST_15  N   C2  N1  C     0.00  0.0  0
 4FL  CONST_16  C3  C2  N1  C   180.00  0.0  0
 4FL  CONST_17  N2  C5  C4  C3    0.00  0.0  0
 4FL  CONST_18  N2  C6  C7  C3    0.00  0.0  0
 4FL  CONST_19  N1  C   C1  N     0.00  0.0  0
 4FL  CONST_20  H2  C7  C3  C4  180.00  0.0  0
 4FL  CONST_21  H1  C4  C3  C7  180.00  0.0  0
 4FL  CONST_22  H4  C6  N2  C5  180.00  0.0  0
 4FL  CONST_23  H3  C5  N2  C6  180.00  0.0  0
 4FL  CONST_24  H7  N   C1  C   180.00  0.0  0
 4FL  CONST_25  H5  C1  N   C2  180.00  0.0  0
 4FL  CONST_26  H6  C   N1  C2  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
 4FL  plan-1  C1  0.020
 4FL  plan-1  C   0.020
 4FL  plan-1  C3  0.020
 4FL  plan-1  C2  0.020
 4FL  plan-1  N   0.020
 4FL  plan-1  N1  0.020
 4FL  plan-1  H6  0.020
 4FL  plan-1  H7  0.020
 4FL  plan-1  H5  0.020
 4FL  plan-2  C4  0.020
 4FL  plan-2  C7  0.020
 4FL  plan-2  C5  0.020
 4FL  plan-2  C6  0.020
 4FL  plan-2  C3  0.020
 4FL  plan-2  C2  0.020
 4FL  plan-2  N2  0.020
 4FL  plan-2  H1  0.020
 4FL  plan-2  H2  0.020
 4FL  plan-2  H3  0.020
 4FL  plan-2  H4  0.020

