# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 22:18:14 2020
#   Inital geometry file: a 44 line input string
#   Ligand name: 1,2-dimethyl-1H-imidazol-3-ium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc[nH+]c1C
#
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
 DMI  DMI  1,2-dimethyl-1H-imidazol-3-ium  ligand  16  7  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DMI
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
 DMI  N1    N  NR15  1  -0.589  -0.9999  -1.0349   0.0916
 DMI  C2    C  CR5   0   0.610   0.2774  -0.6753   0.0817
 DMI  CM2   C  CH3   0  -0.746   1.4475  -1.5705   0.1600
 DMI  N3    N  NR5   0  -0.425   0.3080   0.6510  -0.0139
 DMI  CM3   C  CH3   0  -0.528   1.5193   1.4499  -0.0655
 DMI  C4    C  CR15  0  -0.090  -0.9768   1.1348  -0.0669
 DMI  C5    C  CR15  0  -0.076  -1.8045   0.0682   0.0009
 DMI  HN1   H  HNR5  0   0.455  -1.3231  -1.9892   0.1639
 DMI  HM21  H  HCH3  0   0.291   2.0987  -1.4314  -0.7027
 DMI  HM22  H  HCH3  0   0.292   2.0295  -1.3687   1.0595
 DMI  HM23  H  HCH3  0   0.295   1.1285  -2.6090   0.1848
 DMI  HM31  H  HCH3  0   0.289   1.2409   2.4977  -0.0956
 DMI  HM32  H  HCH3  0   0.282   2.1263   1.2724   0.8185
 DMI  HM33  H  HCH3  0   0.283   2.0913   1.2099  -0.9584
 DMI  H4    H  HCR5  0   0.331  -1.1897   2.1861  -0.1481
 DMI  H5    H  HCR5  0   0.326  -2.8774   0.0025  -0.0101

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
 DMI  N1   C2    aromatic  1.327  0.020  1.327
 DMI  N1   C5    aromatic  1.368  0.020  1.368
 DMI  N1   HN1   single    0.860  0.020  1.020
 DMI  C2   CM2   single    1.475  0.020  1.475
 DMI  C2   N3    aromatic  1.330  0.020  1.330
 DMI  CM2  HM21  single    0.970  0.020  1.090
 DMI  CM2  HM22  single    0.970  0.020  1.090
 DMI  CM2  HM23  single    0.970  0.020  1.090
 DMI  N3   CM3   single    1.452  0.020  1.452
 DMI  N3   C4    aromatic  1.374  0.020  1.374
 DMI  CM3  HM31  single    0.970  0.020  1.090
 DMI  CM3  HM32  single    0.970  0.020  1.090
 DMI  CM3  HM33  single    0.970  0.020  1.090
 DMI  C4   C5    aromatic  1.352  0.020  1.352
 DMI  C4   H4    single    0.930  0.020  1.080
 DMI  C5   H5    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
 DMI  HN1   N1   C5    125.32  3.000
 DMI  HN1   N1   C2    124.37  3.000
 DMI  C5    N1   C2    110.31  3.000
 DMI  N3    C2   CM2   126.20  3.000
 DMI  N3    C2   N1    107.03  3.000
 DMI  CM2   C2   N1    126.77  3.000
 DMI  HM23  CM2  HM22  108.35  3.000
 DMI  HM23  CM2  HM21  108.38  3.000
 DMI  HM22  CM2  HM21  108.09  3.000
 DMI  HM23  CM2  C2    110.38  3.000
 DMI  HM22  CM2  C2    110.79  3.000
 DMI  HM21  CM2  C2    110.76  3.000
 DMI  C4    N3   CM3   125.80  3.000
 DMI  C4    N3   C2    109.41  3.000
 DMI  CM3   N3   C2    124.78  3.000
 DMI  HM33  CM3  HM32  109.76  3.000
 DMI  HM33  CM3  HM31  108.99  3.000
 DMI  HM32  CM3  HM31  108.89  3.000
 DMI  HM33  CM3  N3    110.28  3.000
 DMI  HM32  CM3  N3    110.32  3.000
 DMI  HM31  CM3  N3    108.57  3.000
 DMI  H4    C4   C5    130.82  3.000
 DMI  H4    C4   N3    122.15  3.000
 DMI  C5    C4   N3    107.03  3.000
 DMI  H5    C5   C4    131.21  3.000
 DMI  H5    C5   N1    122.57  3.000
 DMI  C4    C5   N1    106.22  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
 DMI  CONST_01  C4    N3   C2  N1      0.00   0.0  0
 DMI  CONST_02  N3    C4   C5  N1      0.00   0.0  0
 DMI  CONST_03  C4    C5   N1  C2      0.00   0.0  0
 DMI  CONST_04  C5    C4   N3  C2      0.00   0.0  0
 DMI  CONST_05  C5    N1   C2  N3      0.00   0.0  0
 DMI  CONST_06  CM3   N3   C2  N1    180.00   0.0  0
 DMI  CONST_07  C5    N1   C2  CM2   180.00   0.0  0
 DMI  CONST_08  C4    N3   C2  CM2   180.00   0.0  0
 DMI  CONST_09  C5    C4   N3  CM3   180.00   0.0  0
 DMI  CONST_10  H4    C4   C5  N1    180.00   0.0  0
 DMI  CONST_11  H5    C5   N1  C2    180.00   0.0  0
 DMI  CONST_12  HN1   N1   C2  N3    180.00   0.0  0
 DMI  Var_01    HM21  CM2  C2  N1    122.59  30.0  2
 DMI  Var_02    HM31  CM3  N3  C2   -177.39  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
 DMI  plan-1  N1   0.020
 DMI  plan-1  C2   0.020
 DMI  plan-1  CM2  0.020
 DMI  plan-1  N3   0.020
 DMI  plan-1  CM3  0.020
 DMI  plan-1  C4   0.020
 DMI  plan-1  C5   0.020
 DMI  plan-1  HN1  0.020
 DMI  plan-1  H4   0.020
 DMI  plan-1  H5   0.020

