# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 02:31:56 2021
#   Inital geometry file: a 39 line input string
#   Ligand name: (E)-1-(1H-imidazol-2-yl)methanimine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N=Cc1[nH]ccn1
#
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
 USA  USA  (E)-1-(1H-imidazol-2-yl)methanimine  ligand  12  7  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_USA
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
 USA  N1  N  NR15  0  -0.603  5.3149  -3.2701  21.8174
 USA  N   N  N     0  -0.551  6.2174  -5.1480  19.5883
 USA  C   C  C1    0  -0.083  6.8899  -4.2118  20.1151
 USA  C1  C  CR5   0   0.387  6.5085  -3.2923  21.1782
 USA  N2  N  N     0  -0.435  7.3062  -2.3556  21.6470
 USA  C3  C  CR15  0  -0.211  6.6022  -1.7159  22.6131
 USA  C2  C  CR15  0  -0.080  5.3544  -2.2734  22.7345
 USA  H1  H  HNR5  0   0.426  4.5241  -3.8742  21.6533
 USA  H2  H  H     0   0.337  5.2864  -5.2388  19.9896
 USA  H3  H  H     0   0.258  7.9010  -4.0386  19.7495
 USA  H5  H  HCR5  0   0.259  7.0139  -0.8920  23.1744
 USA  H6  H  HCR5  0   0.296  4.5211  -2.0478  23.3776

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
 USA  N   C   double    1.267  0.020  1.267
 USA  C   C1  single    1.456  0.020  1.456
 USA  C1  N2  aromatic  1.317  0.020  1.317
 USA  C1  N1  aromatic  1.354  0.020  1.354
 USA  N2  C3  aromatic  1.356  0.020  1.356
 USA  N1  C2  aromatic  1.355  0.020  1.355
 USA  C3  C2  aromatic  1.372  0.020  1.372
 USA  N1  H1  single    0.860  0.020  1.020
 USA  N   H2  single    0.890  0.020  1.040
 USA  C   H3  single    0.930  0.020  1.080
 USA  C3  H5  single    0.930  0.020  1.080
 USA  C2  H6  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
 USA  H1  N1  C2  125.00  3.000
 USA  H1  N1  C1  127.19  3.000
 USA  C2  N1  C1  107.81  3.000
 USA  H2  N   C   112.79  3.000
 USA  H3  C   C1  112.81  3.000
 USA  H3  C   N   118.07  3.000
 USA  C1  C   N   129.12  3.000
 USA  N2  C1  C   123.40  3.000
 USA  N2  C1  N1  110.75  3.000
 USA  C   C1  N1  125.85  3.000
 USA  C3  N2  C1  105.95  3.000
 USA  H5  C3  C2  127.69  3.000
 USA  H5  C3  N2  122.21  3.000
 USA  C2  C3  N2  110.10  3.000
 USA  H6  C2  C3  132.20  3.000
 USA  H6  C2  N1  122.40  3.000
 USA  C3  C2  N1  105.40  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
 USA  CONST_01  C3  N2  C1  N1    0.00   0.0  0
 USA  CONST_02  N2  C3  C2  N1    0.00   0.0  0
 USA  CONST_03  C2  C3  N2  C1    0.00   0.0  0
 USA  CONST_04  C3  C2  N1  C1    0.00   0.0  0
 USA  CONST_05  C2  N1  C1  N2    0.00   0.0  0
 USA  CONST_06  C3  N2  C1  C   180.00   0.0  0
 USA  CONST_07  C2  N1  C1  C   180.00   0.0  0
 USA  CONST_08  H5  C3  C2  N1  180.00   0.0  0
 USA  CONST_09  H6  C2  N1  C1  180.00   0.0  0
 USA  CONST_10  H1  N1  C1  N2  180.00   0.0  0
 USA  Var_01    N   C   C1  N1   -0.23  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
 USA  plan-1  N1  0.020
 USA  plan-1  C   0.020
 USA  plan-1  C1  0.020
 USA  plan-1  N2  0.020
 USA  plan-1  C3  0.020
 USA  plan-1  C2  0.020
 USA  plan-1  H1  0.020
 USA  plan-1  H5  0.020
 USA  plan-1  H6  0.020
 USA  plan-2  N   0.020
 USA  plan-2  C   0.020
 USA  plan-2  C1  0.020
 USA  plan-2  H2  0.020
 USA  plan-2  H3  0.020

