# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 00:21:35 2020
#   Inital geometry file: a 35 line input string
#   Ligand name: 4-methyl-1H-imidazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1c[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
 4MZ  4MZ  '4-methyl-1H-imidazole    '  ligand  12  6  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4MZ
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
 4MZ  CG   C  CR5   0   0.125   0.0394   0.0127   0.6897
 4MZ  ND1  N  N     0  -0.464  -1.1012   0.1077  -0.0635
 4MZ  CD2  C  CR15  0  -0.135   1.1266  -0.0774  -0.1354
 4MZ  CE1  C  CR15  0   0.084  -0.7089   0.0752  -1.3123
 4MZ  NE2  N  NR15  0  -0.560   0.6278  -0.0355  -1.4068
 4MZ  C4   C  CH3   0  -0.735   0.0095   0.0157   2.1791
 4MZ  HD2  H  HCR5  0   0.279   2.1805  -0.1629   0.0694
 4MZ  HE1  H  HCR5  0   0.274  -1.3478   0.1289  -2.1803
 4MZ  HE2  H  HNR5  0   0.418   1.1627  -0.0848  -2.2587
 4MZ  H41  H  HCH3  0   0.237  -0.4094   0.9444   2.5704
 4MZ  H42  H  HCH3  0   0.237  -0.6004  -0.8017   2.5679
 4MZ  H43  H  HCH3  0   0.238   1.0126  -0.0947   2.5890

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
 4MZ  CG   ND1  aromatic  1.370  0.020  1.370
 4MZ  CG   CD2  aromatic  1.368  0.020  1.368
 4MZ  CG   C4   single    1.490  0.020  1.490
 4MZ  ND1  CE1  aromatic  1.309  0.020  1.309
 4MZ  CD2  NE2  aromatic  1.366  0.020  1.366
 4MZ  CD2  HD2  single    0.930  0.020  1.080
 4MZ  CE1  NE2  aromatic  1.345  0.020  1.345
 4MZ  CE1  HE1  single    0.930  0.020  1.080
 4MZ  NE2  HE2  single    0.860  0.020  1.020
 4MZ  C4   H41  single    0.970  0.020  1.090
 4MZ  C4   H42  single    0.970  0.020  1.090
 4MZ  C4   H43  single    0.970  0.020  1.090

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
 4MZ  C4   CG   CD2  128.26  3.000
 4MZ  C4   CG   ND1  122.19  3.000
 4MZ  CD2  CG   ND1  109.55  3.000
 4MZ  CE1  ND1  CG   105.85  3.000
 4MZ  HD2  CD2  NE2  122.45  3.000
 4MZ  HD2  CD2  CG   131.94  3.000
 4MZ  NE2  CD2  CG   105.61  3.000
 4MZ  HE1  CE1  NE2  122.41  3.000
 4MZ  HE1  CE1  ND1  126.06  3.000
 4MZ  NE2  CE1  ND1  111.53  3.000
 4MZ  HE2  NE2  CE1  126.27  3.000
 4MZ  HE2  NE2  CD2  126.27  3.000
 4MZ  CE1  NE2  CD2  107.46  3.000
 4MZ  H43  C4   H42  107.74  3.000
 4MZ  H43  C4   H41  107.74  3.000
 4MZ  H42  C4   H41  107.16  3.000
 4MZ  H43  C4   CG   110.95  3.000
 4MZ  H42  C4   CG   111.46  3.000
 4MZ  H41  C4   CG   111.58  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
 4MZ  CONST_01  NE2  CE1  ND1  CG     0.00   0.0  0
 4MZ  CONST_02  CE1  NE2  CD2  CG     0.00   0.0  0
 4MZ  CONST_03  NE2  CD2  CG   ND1    0.00   0.0  0
 4MZ  CONST_04  CD2  NE2  CE1  ND1    0.00   0.0  0
 4MZ  CONST_05  CE1  ND1  CG   CD2    0.00   0.0  0
 4MZ  CONST_06  C4   CG   ND1  CE1  180.00   0.0  0
 4MZ  CONST_07  C4   CG   CD2  NE2  180.00   0.0  0
 4MZ  CONST_08  HE1  CE1  ND1  CG   180.00   0.0  0
 4MZ  CONST_09  HE2  NE2  CD2  CG   180.00   0.0  0
 4MZ  CONST_10  HD2  CD2  CG   ND1  180.00   0.0  0
 4MZ  Var_01    H41  C4   CG   ND1  -61.34  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
 4MZ  plan-1  CG   0.020
 4MZ  plan-1  ND1  0.020
 4MZ  plan-1  CD2  0.020
 4MZ  plan-1  CE1  0.020
 4MZ  plan-1  NE2  0.020
 4MZ  plan-1  C4   0.020
 4MZ  plan-1  HD2  0.020
 4MZ  plan-1  HE1  0.020
 4MZ  plan-1  HE2  0.020

