# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 30 22:17:53 2020
#   Inital geometry file: a 35 line input string
#   Ligand name: 2-methyl-1H-imidazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: 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
 2MZ  2MZ  '2-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 PERFECT
;

data_comp_2MZ
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
 2MZ  N1   N  NR15  0  -0.590   1.0055   0.0854  -0.1176
 2MZ  C2   C  CR5   0   0.413  -0.0892  -0.0174   0.6684
 2MZ  N3   N  N     0  -0.461  -1.1742  -0.1250  -0.0607
 2MZ  C4   C  CR15  0  -0.226  -0.7568  -0.0892  -1.3639
 2MZ  C5   C  CR15  0  -0.105   0.5989   0.0415  -1.4214
 2MZ  C6   C  CH3   0  -0.739  -0.0265  -0.0001   2.1534
 2MZ  HN1  H  HNR5  0   0.415   1.9581   0.1762   0.1982
 2MZ  H4   H  HCR5  0   0.245  -1.4513  -0.1614  -2.1865
 2MZ  H5   H  HCR5  0   0.280   1.2887   0.1053  -2.2453
 2MZ  H61  H  HCH3  0   0.255   0.3321   0.9592   2.5296
 2MZ  H62  H  HCH3  0   0.256  -1.0181  -0.1754   2.5637
 2MZ  H63  H  HCH3  0   0.255   0.6417  -0.7726   2.5360

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
 2MZ  N1  C2   aromatic  1.352  0.020  1.352
 2MZ  N1  C5   aromatic  1.366  0.020  1.366
 2MZ  N1  HN1  single    0.860  0.020  1.020
 2MZ  C2  N3   aromatic  1.312  0.020  1.312
 2MZ  C2  C6   single    1.486  0.020  1.486
 2MZ  N3  C4   aromatic  1.369  0.020  1.369
 2MZ  C4  C5   aromatic  1.363  0.020  1.363
 2MZ  C4  H4   single    0.930  0.020  1.080
 2MZ  C5  H5   single    0.930  0.020  1.080
 2MZ  C6  H61  single    0.970  0.020  1.090
 2MZ  C6  H62  single    0.970  0.020  1.090
 2MZ  C6  H63  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
 2MZ  HN1  N1  C5   125.68  3.000
 2MZ  HN1  N1  C2   126.17  3.000
 2MZ  C5   N1  C2   108.15  3.000
 2MZ  C6   C2  N3   126.24  3.000
 2MZ  C6   C2  N1   123.09  3.000
 2MZ  N3   C2  N1   110.67  3.000
 2MZ  C4   N3  C2   105.95  3.000
 2MZ  H4   C4  C5   127.90  3.000
 2MZ  H4   C4  N3   121.86  3.000
 2MZ  C5   C4  N3   110.24  3.000
 2MZ  H5   C5  C4   132.47  3.000
 2MZ  H5   C5  N1   122.53  3.000
 2MZ  C4   C5  N1   104.99  3.000
 2MZ  H63  C6  H62  108.19  3.000
 2MZ  H63  C6  H61  107.48  3.000
 2MZ  H62  C6  H61  108.14  3.000
 2MZ  H63  C6  C2   111.59  3.000
 2MZ  H62  C6  C2   109.67  3.000
 2MZ  H61  C6  C2   111.63  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
 2MZ  CONST_01  C4   N3  C2  N1    0.00   0.0  0
 2MZ  CONST_02  N3   C4  C5  N1    0.00   0.0  0
 2MZ  CONST_03  C4   C5  N1  C2    0.00   0.0  0
 2MZ  CONST_04  C5   C4  N3  C2    0.00   0.0  0
 2MZ  CONST_05  C5   N1  C2  N3    0.00   0.0  0
 2MZ  CONST_06  C6   C2  N3  C4  180.00   0.0  0
 2MZ  CONST_07  C6   C2  N1  C5  180.00   0.0  0
 2MZ  CONST_08  H4   C4  C5  N1  180.00   0.0  0
 2MZ  CONST_09  H5   C5  N1  C2  180.00   0.0  0
 2MZ  CONST_10  HN1  N1  C2  N3  180.00   0.0  0
 2MZ  Var_01    H61  C6  C2  N1   64.62  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
 2MZ  plan-1  N1   0.020
 2MZ  plan-1  C2   0.020
 2MZ  plan-1  N3   0.020
 2MZ  plan-1  C4   0.020
 2MZ  plan-1  C5   0.020
 2MZ  plan-1  C6   0.020
 2MZ  plan-1  HN1  0.020
 2MZ  plan-1  H4   0.020
 2MZ  plan-1  H5   0.020

