# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 08:00:09 2021
#   Inital geometry file: a 36 line input string
#   Ligand name: 1H-imidazole-5-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N#Cc1[nH]cnc1
#
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
 W3M  W3M  1H-imidazole-5-carbonitrile  ligand  10  7  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_W3M
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
 W3M  N1  N  NR15  0  -0.579  -3.3738  15.1044   1.3478
 W3M  N   N  NS    0  -0.240  -2.1648  14.8473  -1.9500
 W3M  C   C  CSP   0   0.022  -2.8771  14.9223  -1.0459
 W3M  C1  C  CR5   0   0.248  -3.7673  15.0116   0.0397
 W3M  C3  C  CR15  0  -0.132  -5.1423  15.0280   0.0692
 W3M  N2  N  N     0  -0.381  -5.5723  15.1275   1.3461
 W3M  C2  C  CR15  0   0.138  -4.4861  15.1713   2.0872
 W3M  H1  H  HNR5  0   0.409  -2.4243  15.1214   1.6905
 W3M  H2  H  HCR5  0   0.254  -5.8142  14.9719  -0.7728
 W3M  H4  H  HCR5  0   0.261  -4.4564  15.2502   3.1623

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
 W3M  N   C   triple    1.153  0.020  1.153
 W3M  C   C1  single    1.407  0.020  1.407
 W3M  C3  C1  aromatic  1.375  0.020  1.375
 W3M  C3  N2  aromatic  1.351  0.020  1.351
 W3M  C1  N1  aromatic  1.369  0.020  1.369
 W3M  N2  C2  aromatic  1.316  0.020  1.316
 W3M  N1  C2  aromatic  1.337  0.020  1.337
 W3M  N1  H1  single    0.860  0.020  1.020
 W3M  C3  H2  single    0.930  0.020  1.080
 W3M  C2  H4  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
 W3M  H1  N1  C2  126.42  3.000
 W3M  H1  N1  C1  126.57  3.000
 W3M  C2  N1  C1  107.01  3.000
 W3M  C1  C   N   180.00  3.000
 W3M  C3  C1  C   130.53  3.000
 W3M  C3  C1  N1  105.43  3.000
 W3M  C   C1  N1  124.03  3.000
 W3M  H2  C3  N2  122.91  3.000
 W3M  H2  C3  C1  127.26  3.000
 W3M  N2  C3  C1  109.83  3.000
 W3M  C2  N2  C3  105.79  3.000
 W3M  H4  C2  N2  125.92  3.000
 W3M  H4  C2  N1  122.14  3.000
 W3M  N2  C2  N1  111.94  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
 W3M  CONST_01  N2  C3  C1  N1    0.00  0.0  0
 W3M  CONST_02  C3  N2  C2  N1    0.00  0.0  0
 W3M  CONST_03  C2  N2  C3  C1    0.00  0.0  0
 W3M  CONST_04  N2  C2  N1  C1    0.00  0.0  0
 W3M  CONST_05  C2  N1  C1  C3    0.00  0.0  0
 W3M  CONST_06  N2  C3  C1  C   180.00  0.0  0
 W3M  CONST_07  C2  N1  C1  C   180.00  0.0  0
 W3M  CONST_08  H2  C3  C1  N1  180.00  0.0  0
 W3M  CONST_09  H4  C2  N1  C1  180.00  0.0  0
 W3M  CONST_10  H1  N1  C1  C3  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
 W3M  plan-1  N1  0.020
 W3M  plan-1  N   0.020
 W3M  plan-1  C   0.020
 W3M  plan-1  C1  0.020
 W3M  plan-1  C3  0.020
 W3M  plan-1  N2  0.020
 W3M  plan-1  C2  0.020
 W3M  plan-1  H1  0.020
 W3M  plan-1  H2  0.020
 W3M  plan-1  H4  0.020

