# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 05:16:07 2020
#   Inital geometry file: a 42 line input string
#   Ligand name: 1-methyl-1H-imidazole-5-carbaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cncc1C=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
 280  280  1-methyl-1H-imidazole-5-carbaldehyde  ligand  14  8  .  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_280
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
 280  C1   C  CH3   0  -0.540   1.0872   1.9662  -0.0009
 280  N2   N  NR5   0  -0.445   0.8338   0.5396   0.0057
 280  C3   C  CR15  0   0.115   1.7594  -0.4235   0.0473
 280  N4   N  N     0  -0.438   1.2322  -1.6333   0.0401
 280  C5   C  CR15  0  -0.165  -0.0999  -1.4383  -0.0094
 280  C6   C  CR5   0   0.185  -0.3902  -0.0895  -0.0326
 280  C7   C  C1    0   0.088  -1.6620   0.5915  -0.0827
 280  O8   O  O     0  -0.399  -2.7277   0.0117  -0.1234
 280  H11  H  HCH3  0   0.271   0.7138   2.4191  -0.9170
 280  H12  H  HCH3  0   0.271   0.6160   2.4435   0.8557
 280  H13  H  HCH3  0   0.277   2.1595   2.1282   0.0564
 280  H3   H  HCR5  0   0.296   2.8155  -0.2007   0.0813
 280  H5   H  HCR5  0   0.277  -0.8029  -2.2574  -0.0262
 280  H7   H  H     0   0.206  -1.6180   1.6932  -0.0820

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
 280  C1  N2   single    1.449  0.020  1.449
 280  N2  C3   aromatic  1.336  0.020  1.336
 280  N2  C6   aromatic  1.377  0.020  1.377
 280  C3  N4   aromatic  1.320  0.020  1.320
 280  N4  C5   aromatic  1.347  0.020  1.347
 280  C5  C6   aromatic  1.380  0.020  1.380
 280  C6  C7   single    1.444  0.020  1.444
 280  C7  O8   double    1.214  0.020  1.214
 280  C1  H11  single    0.970  0.020  1.090
 280  C1  H12  single    0.970  0.020  1.090
 280  C1  H13  single    0.970  0.020  1.090
 280  C3  H3   single    0.930  0.020  1.080
 280  C5  H5   single    0.930  0.020  1.080
 280  C7  H7   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
 280  H13  C1  H12  108.71  3.000
 280  H13  C1  H11  108.73  3.000
 280  H12  C1  H11  109.37  3.000
 280  H13  C1  N2   108.62  3.000
 280  H12  C1  N2   110.65  3.000
 280  H11  C1  N2   110.71  3.000
 280  C6   N2  C3   106.70  3.000
 280  C6   N2  C1   127.25  3.000
 280  C3   N2  C1   126.05  3.000
 280  H3   C3  N4   125.45  3.000
 280  H3   C3  N2   121.98  3.000
 280  N4   C3  N2   112.57  3.000
 280  C5   N4  C3   105.22  3.000
 280  H5   C5  C6   127.19  3.000
 280  H5   C5  N4   122.32  3.000
 280  C6   C5  N4   110.49  3.000
 280  C7   C6  C5   130.32  3.000
 280  C7   C6  N2   124.65  3.000
 280  C5   C6  N2   105.02  3.000
 280  H7   C7  O8   120.82  3.000
 280  H7   C7  C6   115.86  3.000
 280  O8   C7  C6   123.32  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
 280  CONST_01  C5   N4  C3  N2    0.00   0.0  0
 280  CONST_02  N4   C5  C6  N2    0.00   0.0  0
 280  CONST_03  C5   C6  N2  C3    0.00   0.0  0
 280  CONST_04  C6   C5  N4  C3    0.00   0.0  0
 280  CONST_05  C6   N2  C3  N4    0.00   0.0  0
 280  CONST_06  N4   C3  N2  C1  180.00   0.0  0
 280  CONST_07  C5   C6  N2  C1  180.00   0.0  0
 280  CONST_08  C7   C6  N2  C3  180.00   0.0  0
 280  CONST_09  C7   C6  C5  N4  180.00   0.0  0
 280  CONST_10  H5   C5  C6  N2  180.00   0.0  0
 280  CONST_11  H3   C3  N4  C5  180.00   0.0  0
 280  Var_01    O8   C7  C6  N2  179.57  30.0  2
 280  Var_02    H11  C1  N2  C3  118.06  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
 280  plan-1  C1  0.020
 280  plan-1  N2  0.020
 280  plan-1  C3  0.020
 280  plan-1  N4  0.020
 280  plan-1  C5  0.020
 280  plan-1  C6  0.020
 280  plan-1  C7  0.020
 280  plan-1  H3  0.020
 280  plan-1  H5  0.020
 280  plan-2  C6  0.020
 280  plan-2  C7  0.020
 280  plan-2  O8  0.020
 280  plan-2  H7  0.020

