# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 18:56:34 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 1-butyl-3-methyl-1H-imidazol-3-ium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCn1cc[n+](C)c1
#
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
 BM0  BM0  1-butyl-3-methyl-1H-imidazol-3-ium  ligand  25  10  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BM0
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
 BM0  C1   C  CH2   0  -0.429  -3.3672  -0.1118  -0.3198
 BM0  C2   C  CH2   0  -0.428  -1.9366  -0.0596   0.2019
 BM0  C3   C  CH2   0  -0.307  -0.9522   0.2469  -0.9156
 BM0  C4   C  CR15  0  -0.083   0.9799   1.3251   0.2866
 BM0  C5   C  CR15  0  -0.071   2.2472   0.9550   0.5871
 BM0  C6   C  CR15  0   0.270   1.3208  -0.6676  -0.5538
 BM0  N1   N  NR5   1  -0.412   2.4361  -0.2926   0.0527
 BM0  N    N  NR5   0  -0.411   0.4232   0.2978  -0.4295
 BM0  C    C  CH3   0  -0.662  -4.3730  -0.4121   0.7822
 BM0  H4   H  HCH2  0   0.225  -3.6173   0.8423  -0.7924
 BM0  H3   H  HCH2  0   0.225  -3.4427  -0.8718  -1.1028
 BM0  H5   H  HCH2  0   0.240  -1.8562   0.7028   0.9822
 BM0  H6   H  HCH2  0   0.240  -1.6716  -1.0161   0.6604
 BM0  H8   H  HCH2  0   0.284  -0.9933  -0.5130  -1.6949
 BM0  H7   H  HCH2  0   0.286  -1.1690   1.2081  -1.3802
 BM0  H9   H  HCR5  0   0.334   0.4391   2.2262   0.5189
 BM0  H10  H  HCR5  0   0.332   3.0212   1.4718   1.1274
 BM0  H11  H  HCR5  0   0.363   1.1680  -1.6030  -1.0657
 BM0  H13  H  HCH3  0   0.285   4.4546  -0.5492  -0.4085
 BM0  H14  H  HCH3  0   0.284   3.9480  -1.1947   1.1674
 BM0  H12  H  HCH3  0   0.281   3.4993  -2.0397  -0.3231
 BM0  H    H  HCH3  0   0.221  -4.1697  -1.3754   1.2527
 BM0  H2   H  HCH3  0   0.222  -4.3436   0.3501   1.5625
 BM0  H1   H  HCH3  0   0.232  -5.3893  -0.4436   0.3890
 BM0  C7   C  CH3   0  -0.521   3.6634  -1.0661   0.1272

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
 BM0  C6  N    aromatic  1.324  0.020  1.324
 BM0  C6  N1   aromatic  1.324  0.020  1.324
 BM0  C3  C2   single    1.520  0.020  1.520
 BM0  C3  N    single    1.460  0.020  1.460
 BM0  C2  C1   single    1.524  0.020  1.524
 BM0  N   C4   aromatic  1.370  0.020  1.370
 BM0  C7  N1   single    1.453  0.020  1.453
 BM0  N1  C5   aromatic  1.370  0.020  1.370
 BM0  C1  C    single    1.522  0.020  1.522
 BM0  C4  C5   aromatic  1.354  0.020  1.354
 BM0  C1  H4   single    0.970  0.020  1.090
 BM0  C1  H3   single    0.970  0.020  1.090
 BM0  C2  H5   single    0.970  0.020  1.090
 BM0  C2  H6   single    0.970  0.020  1.090
 BM0  C3  H8   single    0.970  0.020  1.090
 BM0  C3  H7   single    0.970  0.020  1.090
 BM0  C4  H9   single    0.930  0.020  1.080
 BM0  C5  H10  single    0.930  0.020  1.080
 BM0  C6  H11  single    0.930  0.020  1.080
 BM0  C7  H13  single    0.970  0.020  1.090
 BM0  C7  H14  single    0.970  0.020  1.090
 BM0  C7  H12  single    0.970  0.020  1.090
 BM0  C   H    single    0.970  0.020  1.090
 BM0  C   H2   single    0.970  0.020  1.090
 BM0  C   H1   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
 BM0  H3   C1  H4   106.32  3.000
 BM0  H3   C1  C    109.61  3.000
 BM0  H4   C1  C    109.50  3.000
 BM0  H3   C1  C2   109.49  3.000
 BM0  H4   C1  C2   109.44  3.000
 BM0  C    C1  C2   112.30  3.000
 BM0  H6   C2  H5   107.02  3.000
 BM0  H6   C2  C3   109.13  3.000
 BM0  H5   C2  C3   109.65  3.000
 BM0  H6   C2  C1   109.95  3.000
 BM0  H5   C2  C1   109.70  3.000
 BM0  C3   C2  C1   111.30  3.000
 BM0  H7   C3  H8   107.63  3.000
 BM0  H7   C3  N    107.39  3.000
 BM0  H8   C3  N    107.35  3.000
 BM0  H7   C3  C2   111.25  3.000
 BM0  H8   C3  C2   111.15  3.000
 BM0  N    C3  C2   111.86  3.000
 BM0  H9   C4  N    122.42  3.000
 BM0  H9   C4  C5   130.64  3.000
 BM0  N    C4  C5   106.94  3.000
 BM0  H10  C5  N1   122.27  3.000
 BM0  H10  C5  C4   130.79  3.000
 BM0  N1   C5  C4   106.94  3.000
 BM0  H11  C6  N    125.57  3.000
 BM0  H11  C6  N1   125.67  3.000
 BM0  N    C6  N1   108.76  3.000
 BM0  C7   N1  C6   125.77  3.000
 BM0  C7   N1  C5   125.54  3.000
 BM0  C6   N1  C5   108.69  3.000
 BM0  C6   N   C4   108.68  3.000
 BM0  C4   N   C3   125.66  3.000
 BM0  C6   N   C3   125.59  3.000
 BM0  H1   C   H2   107.65  3.000
 BM0  H1   C   H    107.68  3.000
 BM0  H2   C   H    107.66  3.000
 BM0  H1   C   C1   111.14  3.000
 BM0  H2   C   C1   111.23  3.000
 BM0  H    C   C1   111.30  3.000
 BM0  H12  C7  H14  109.31  3.000
 BM0  H12  C7  H13  109.42  3.000
 BM0  H14  C7  H13  109.74  3.000
 BM0  H12  C7  N1   109.19  3.000
 BM0  H14  C7  N1   109.48  3.000
 BM0  H13  C7  N1   109.68  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
 BM0  CONST_01  N1   C6  N   C4     0.00   0.0  0
 BM0  CONST_02  C6   N1  C5  C4     0.00   0.0  0
 BM0  CONST_03  N    C6  N1  C5     0.00   0.0  0
 BM0  CONST_04  C6   N   C4  C5     0.00   0.0  0
 BM0  CONST_05  N    C4  C5  N1     0.00   0.0  0
 BM0  CONST_06  N1   C6  N   C3   180.00   0.0  0
 BM0  CONST_07  C5   C4  N   C3   180.00   0.0  0
 BM0  CONST_08  C7   N1  C5  C4   180.00   0.0  0
 BM0  CONST_09  N    C6  N1  C7   180.00   0.0  0
 BM0  CONST_10  H11  C6  N   C4   180.00   0.0  0
 BM0  CONST_11  H9   C4  N   C6   180.00   0.0  0
 BM0  CONST_12  H10  C5  N1  C6   180.00   0.0  0
 BM0  Var_01    C6   N   C3  C2   101.02  30.0  2
 BM0  Var_02    H13  C7  N1  C5   -63.96  30.0  2
 BM0  Var_03    N    C3  C2  C1  -179.92  30.0  1
 BM0  Var_04    C    C1  C2  C3  -179.78  30.0  3
 BM0  Var_05    H    C   C1  C2   -60.07  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
 BM0  plan-1  C3   0.020
 BM0  plan-1  C4   0.020
 BM0  plan-1  C5   0.020
 BM0  plan-1  C6   0.020
 BM0  plan-1  N1   0.020
 BM0  plan-1  N    0.020
 BM0  plan-1  H9   0.020
 BM0  plan-1  H10  0.020
 BM0  plan-1  H11  0.020
 BM0  plan-1  C7   0.020

