# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 07:05:08 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: 4-amino-1-methyl-1H-imidazole-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(N)nc1C(O)=O
#
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
 IMT  IMT  '4-amino-1-methyl-1H-imidazole-2-carboxylic acid'  ligand  17  10  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_IMT
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
 IMT  N    N  NH2   0  -0.856   2.7211   0.3805  -1.1326
 IMT  CA   C  CR5   0   0.283   1.9329  -0.7378  -0.9257
 IMT  NB1  N  N     0  -0.460   2.3680  -1.9765  -1.2111
 IMT  CB   C  CR15  0  -0.151   0.6235  -0.7938  -0.4853
 IMT  CG1  C  CR5   0   0.355   1.3532  -2.7886  -0.9553
 IMT  NG2  N  NR5   0  -0.424   0.2741  -2.1074  -0.5119
 IMT  CD   C  CH3   0  -0.513  -1.0324  -2.6076  -0.1251
 IMT  C    C  C     0   0.477   1.3837  -4.2383  -1.1305
 IMT  O    O  O     0  -0.443   0.4439  -4.9726  -0.9245
 IMT  OXT  O  OH1   0  -0.589   2.5708  -4.6582  -1.5450
 IMT  HN2  H  HNH2  0   0.373   3.7067   0.1832  -1.0447
 IMT  H    H  HNH2  0   0.375   2.4721   1.1643  -0.5491
 IMT  HB   H  HCR5  0   0.297  -0.0585  -0.0238  -0.1648
 IMT  HD1  H  HCH3  0   0.265  -0.9458  -3.3437   0.6683
 IMT  HD2  H  HCH3  0   0.262  -1.6194  -1.7691   0.2372
 IMT  HD3  H  HCH3  0   0.264  -1.5439  -3.0545  -0.9733
 IMT  HXT  H  HOH1  0   0.486   2.5535  -5.6214  -1.6461

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
 IMT  N    CA   single    1.384  0.020  1.384
 IMT  N    HN2  single    0.890  0.020  1.040
 IMT  N    H    single    0.860  0.020  1.020
 IMT  CA   NB1  aromatic  1.344  0.020  1.344
 IMT  CA   CB   aromatic  1.383  0.020  1.383
 IMT  NB1  CG1  aromatic  1.325  0.020  1.325
 IMT  CB   NG2  aromatic  1.360  0.020  1.360
 IMT  CB   HB   single    0.930  0.020  1.080
 IMT  CG1  NG2  aromatic  1.351  0.020  1.351
 IMT  CG1  C    single    1.460  0.020  1.460
 IMT  NG2  CD   single    1.451  0.020  1.451
 IMT  CD   HD1  single    0.970  0.020  1.090
 IMT  CD   HD2  single    0.970  0.020  1.090
 IMT  CD   HD3  single    0.970  0.020  1.090
 IMT  C    O    double    1.210  0.020  1.210
 IMT  C    OXT  single    1.326  0.020  1.326
 IMT  OXT  HXT  single    0.850  0.020  0.980

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
 IMT  H    N    HN2  110.04  3.000
 IMT  H    N    CA   113.64  3.000
 IMT  HN2  N    CA   112.67  3.000
 IMT  CB   CA   NB1  109.70  3.000
 IMT  CB   CA   N    128.30  3.000
 IMT  NB1  CA   N    121.93  3.000
 IMT  CG1  NB1  CA   106.03  3.000
 IMT  HB   CB   NG2  122.25  3.000
 IMT  HB   CB   CA   131.71  3.000
 IMT  NG2  CB   CA   106.04  3.000
 IMT  C    CG1  NG2  123.82  3.000
 IMT  C    CG1  NB1  124.70  3.000
 IMT  NG2  CG1  NB1  111.48  3.000
 IMT  CD   NG2  CG1  129.25  3.000
 IMT  CD   NG2  CB   123.99  3.000
 IMT  CG1  NG2  CB   106.76  3.000
 IMT  HD3  CD   HD2  108.88  3.000
 IMT  HD3  CD   HD1  109.22  3.000
 IMT  HD2  CD   HD1  108.84  3.000
 IMT  HD3  CD   NG2  110.94  3.000
 IMT  HD2  CD   NG2  108.03  3.000
 IMT  HD1  CD   NG2  110.89  3.000
 IMT  OXT  C    O    123.80  3.000
 IMT  OXT  C    CG1  111.76  3.000
 IMT  O    C    CG1  124.44  3.000
 IMT  HXT  OXT  C    109.36  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
 IMT  CONST_01  NG2  CG1  NB1  CA      0.00   0.0  0
 IMT  CONST_02  CG1  NG2  CB   CA      0.00   0.0  0
 IMT  CONST_03  NG2  CB   CA   NB1     0.00   0.0  0
 IMT  CONST_04  CB   NG2  CG1  NB1     0.00   0.0  0
 IMT  CONST_05  CG1  NB1  CA   CB      0.00   0.0  0
 IMT  CONST_06  CG1  NB1  CA   N     180.00   0.0  0
 IMT  CONST_07  NG2  CB   CA   N     180.00   0.0  0
 IMT  CONST_08  C    CG1  NB1  CA    180.00   0.0  0
 IMT  CONST_09  CD   NG2  CB   CA    180.00   0.0  0
 IMT  CONST_10  CD   NG2  CG1  NB1   180.00   0.0  0
 IMT  CONST_11  C    CG1  NG2  CB    180.00   0.0  0
 IMT  CONST_12  HB   CB   CA   NB1   180.00   0.0  0
 IMT  CONST_15  HXT  OXT  C    CG1   180.00   0.0  0
 IMT  Var_01    O    C    CG1  NB1  -178.22  30.0  2
 IMT  Var_02    HD1  CD   NG2  CB   -122.92  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
 IMT  plan-1  N    0.020
 IMT  plan-1  CA   0.020
 IMT  plan-1  NB1  0.020
 IMT  plan-1  CB   0.020
 IMT  plan-1  CG1  0.020
 IMT  plan-1  NG2  0.020
 IMT  plan-1  CD   0.020
 IMT  plan-1  C    0.020
 IMT  plan-1  HB   0.020
 IMT  plan-2  N    0.020
 IMT  plan-2  CA   0.020
 IMT  plan-2  HN2  0.020
 IMT  plan-2  H    0.020
 IMT  plan-3  CG1  0.020
 IMT  plan-3  C    0.020
 IMT  plan-3  O    0.020
 IMT  plan-3  OXT  0.020
 IMT  plan-3  HXT  0.020

