# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 19:37:53 2020
#   Inital geometry file: a 44 line input string
#   Ligand name: 1-methylimidazole-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1ccnc1C(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
 9TK  9TK  '1-methylimidazole-2-carboxylic acid'  ligand  14  9  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9TK
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
 9TK  O81   O  O      0  -0.586   1.8896  -1.1139  -0.0835
 9TK  C81   C  C      0   0.362   1.5108   0.0728  -0.1030
 9TK  C83   C  CR15   0  -0.121  -2.1409  -0.0438   0.0726
 9TK  N81   N  NR5    0  -0.425  -0.9302  -0.6638   0.0028
 9TK  C88   C  CH3    0  -0.497  -0.7728  -2.1048  -0.0350
 9TK  C82   C  CR5    0   0.266   0.0207   0.3108  -0.0299
 9TK  N82   N  N      0  -0.448  -0.5365   1.5036   0.0163
 9TK  C84   C  CR15   0  -0.226  -1.8760   1.2972   0.0811
 9TK  H84   H  HCR5   0   0.282  -3.0651  -0.5976   0.1082
 9TK  H883  H  HCH3   0   0.249  -0.2706  -2.4204  -0.9448
 9TK  H882  H  HCH3   0   0.249  -0.2039  -2.4600   0.8190
 9TK  H881  H  HCH3   0   0.242  -1.7636  -2.5504  -0.0081
 9TK  H83   H  HCR5   0   0.241  -2.5839   2.1109   0.1309
 9TK  O1    O  OC    -1  -0.589   2.2143   1.0931  -0.1743

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
 9TK  C84  N82   aromatic  1.357  0.020  1.357
 9TK  C84  C83   aromatic  1.367  0.020  1.367
 9TK  N82  C82   aromatic  1.317  0.020  1.317
 9TK  C83  N81   aromatic  1.362  0.020  1.362
 9TK  C82  N81   aromatic  1.362  0.020  1.362
 9TK  C82  C81   single    1.511  0.020  1.511
 9TK  N81  C88   single    1.450  0.020  1.450
 9TK  C81  O81   deloc     1.246  0.020  1.246
 9TK  C83  H84   single    0.930  0.020  1.080
 9TK  C88  H883  single    0.970  0.020  1.090
 9TK  C88  H882  single    0.970  0.020  1.090
 9TK  C88  H881  single    0.970  0.020  1.090
 9TK  C84  H83   single    0.930  0.020  1.080
 9TK  C81  O1    deloc     1.241  0.020  1.241

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
 9TK  O1    C81  C82   115.61  3.000
 9TK  O1    C81  O81   127.70  3.000
 9TK  C82   C81  O81   116.69  3.000
 9TK  H84   C83  C84   132.06  3.000
 9TK  H84   C83  N81   122.00  3.000
 9TK  C84   C83  N81   105.94  3.000
 9TK  C82   N81  C88   129.40  3.000
 9TK  C88   N81  C83   123.38  3.000
 9TK  C82   N81  C83   107.22  3.000
 9TK  H881  C88  H882  108.92  3.000
 9TK  H881  C88  H883  108.85  3.000
 9TK  H882  C88  H883  108.76  3.000
 9TK  H881  C88  N81   107.93  3.000
 9TK  H882  C88  N81   111.19  3.000
 9TK  H883  C88  N81   111.15  3.000
 9TK  N82   C82  N81   110.59  3.000
 9TK  N81   C82  C81   125.24  3.000
 9TK  N82   C82  C81   124.17  3.000
 9TK  C84   N82  C82   106.35  3.000
 9TK  H83   C84  N82   122.33  3.000
 9TK  H83   C84  C83   127.78  3.000
 9TK  N82   C84  C83   109.89  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
 9TK  CONST_01  C82   N82  C84  C83    0.00   0.0  0
 9TK  CONST_02  N82   C82  N81  C83    0.00   0.0  0
 9TK  CONST_03  N82   C84  C83  N81    0.00   0.0  0
 9TK  CONST_04  C84   N82  C82  N81    0.00   0.0  0
 9TK  CONST_05  C84   C83  N81  C82    0.00   0.0  0
 9TK  CONST_06  C84   N82  C82  C81  180.00   0.0  0
 9TK  CONST_07  C83   N81  C82  C81  180.00   0.0  0
 9TK  CONST_08  C84   C83  N81  C88  180.00   0.0  0
 9TK  CONST_09  N82   C82  N81  C88  180.00   0.0  0
 9TK  CONST_10  H83   C84  C83  N81  180.00   0.0  0
 9TK  CONST_11  H84   C83  N81  C82  180.00   0.0  0
 9TK  Var_01    N82   C82  C81  O81  177.05  30.0  2
 9TK  Var_02    H883  C88  N81  C83  119.86  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
 9TK  plan-1  C81  0.020
 9TK  plan-1  C83  0.020
 9TK  plan-1  N81  0.020
 9TK  plan-1  C88  0.020
 9TK  plan-1  C82  0.020
 9TK  plan-1  N82  0.020
 9TK  plan-1  C84  0.020
 9TK  plan-1  H84  0.020
 9TK  plan-1  H83  0.020
 9TK  plan-2  O81  0.020
 9TK  plan-2  C81  0.020
 9TK  plan-2  C82  0.020
 9TK  plan-2  O1   0.020

