# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 22:06:11 2022
#   Inital geometry file: a 94 line input string
#   Ligand name: 2-methyl-4-(2-phenylimidazol-1-yl)benzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(ccc1C=O)n2ccnc2c3ccccc3
#
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
 TQK  TQK  2-methyl-4-(2-phenylimidazol-1-yl)benzaldehyde  ligand  34  20  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TQK
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
 TQK  C01  C  C1    0   0.109  -21.3578  -20.8829  -3.9717
 TQK  C02  C  CR6   0  -0.070  -22.2274  -21.2033  -2.8254
 TQK  C03  C  CR16  0  -0.256  -23.4232  -21.8820  -3.0592
 TQK  C04  C  CR16  0  -0.278  -24.2691  -22.2116  -2.0197
 TQK  C05  C  CR6   0   0.315  -23.9131  -21.8479  -0.7277
 TQK  C07  C  CR5   0   0.423  -24.4672  -22.7678   1.5310
 TQK  C08  C  CR6   0   0.024  -23.1726  -23.3762   1.8488
 TQK  C09  C  CR16  0  -0.282  -22.4513  -24.1123   0.9081
 TQK  C10  C  CR16  0  -0.238  -21.2431  -24.6976   1.2551
 TQK  C11  C  CR16  0  -0.257  -20.7435  -24.5632   2.5440
 TQK  C12  C  CR16  0  -0.240  -21.4639  -23.8443   3.4889
 TQK  C13  C  CR16  0  -0.282  -22.6709  -23.2556   3.1448
 TQK  C15  C  CR15  0  -0.214  -26.5142  -22.1568   1.6569
 TQK  C16  C  CR15  0  -0.113  -26.0916  -21.7751   0.4206
 TQK  C17  C  CR16  0  -0.308  -22.7332  -21.1599  -0.4823
 TQK  C18  C  CR6   0   0.123  -21.8687  -20.8328  -1.5195
 TQK  C19  C  CH3   0  -0.758  -20.6023  -20.0864  -1.2077
 TQK  N06  N  NR5   0  -0.555  -24.7763  -22.1624   0.3454
 TQK  N14  N  N     0  -0.442  -25.5022  -22.7721   2.3331
 TQK  O1   O  O     0  -0.373  -21.6187  -21.1699  -5.1175
 TQK  H1   H  H     0   0.203  -20.4242  -20.3500  -3.7339
 TQK  H3   H  HCR6  0   0.273  -23.6883  -22.1639  -4.0698
 TQK  H4   H  HCR6  0   0.281  -25.1858  -22.7560  -2.2041
 TQK  H5   H  HCR6  0   0.262  -22.8368  -24.2509  -0.0938
 TQK  H6   H  HCR6  0   0.259  -20.6956  -25.2692   0.5173
 TQK  H7   H  HCR6  0   0.259  -19.7996  -25.0202   2.8116
 TQK  H8   H  HCR6  0   0.259  -21.0837  -23.7376   4.4965
 TQK  H9   H  HCR6  0   0.254  -23.2254  -22.6896   3.8821
 TQK  H10  H  HCR5  0   0.256  -27.4924  -22.0220   2.0913
 TQK  H11  H  HCR5  0   0.300  -26.5786  -21.2508  -0.3845
 TQK  H12  H  HCR6  0   0.279  -22.4860  -20.8674   0.5304
 TQK  H13  H  HCH3  0   0.260  -20.5598  -19.1273  -1.7246
 TQK  H14  H  HCH3  0   0.266  -20.5280  -19.8886  -0.1403
 TQK  H15  H  HCH3  0   0.260  -19.7169  -20.6527  -1.4992

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
 TQK  C01  C02  single    1.474  0.020  1.474
 TQK  C03  C02  aromatic  1.395  0.020  1.395
 TQK  C03  C04  aromatic  1.380  0.020  1.380
 TQK  C02  C18  aromatic  1.404  0.020  1.404
 TQK  C04  C05  aromatic  1.389  0.020  1.389
 TQK  C18  C19  single    1.503  0.020  1.503
 TQK  C18  C17  aromatic  1.389  0.020  1.389
 TQK  C05  C17  aromatic  1.388  0.020  1.388
 TQK  C05  N06  single    1.413  0.020  1.413
 TQK  N06  C16  aromatic  1.373  0.020  1.373
 TQK  N06  C07  aromatic  1.367  0.020  1.367
 TQK  C16  C15  aromatic  1.361  0.020  1.361
 TQK  C09  C10  aromatic  1.387  0.020  1.387
 TQK  C09  C08  aromatic  1.395  0.020  1.395
 TQK  C10  C11  aromatic  1.389  0.020  1.389
 TQK  C07  C08  single    1.465  0.020  1.465
 TQK  C07  N14  aromatic  1.309  0.020  1.309
 TQK  C15  N14  aromatic  1.364  0.020  1.364
 TQK  C08  C13  aromatic  1.395  0.020  1.395
 TQK  C11  C12  aromatic  1.389  0.020  1.389
 TQK  C13  C12  aromatic  1.386  0.020  1.386
 TQK  C01  O1   double    1.210  0.020  1.210
 TQK  C01  H1   single    0.930  0.020  1.080
 TQK  C03  H3   single    0.930  0.020  1.080
 TQK  C04  H4   single    0.930  0.020  1.080
 TQK  C09  H5   single    0.930  0.020  1.080
 TQK  C10  H6   single    0.930  0.020  1.080
 TQK  C11  H7   single    0.930  0.020  1.080
 TQK  C12  H8   single    0.930  0.020  1.080
 TQK  C13  H9   single    0.930  0.020  1.080
 TQK  C15  H10  single    0.930  0.020  1.080
 TQK  C16  H11  single    0.930  0.020  1.080
 TQK  C17  H12  single    0.930  0.020  1.080
 TQK  C19  H13  single    0.970  0.020  1.090
 TQK  C19  H14  single    0.970  0.020  1.090
 TQK  C19  H15  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
 TQK  H1   C01  O1   120.16  3.000
 TQK  H1   C01  C02  115.94  3.000
 TQK  O1   C01  C02  123.90  3.000
 TQK  C18  C02  C03  120.23  3.000
 TQK  C18  C02  C01  121.01  3.000
 TQK  C03  C02  C01  118.76  3.000
 TQK  H3   C03  C04  119.40  3.000
 TQK  H3   C03  C02  119.57  3.000
 TQK  C04  C03  C02  121.03  3.000
 TQK  H4   C04  C05  120.50  3.000
 TQK  H4   C04  C03  120.74  3.000
 TQK  C05  C04  C03  118.75  3.000
 TQK  N06  C05  C17  119.71  3.000
 TQK  N06  C05  C04  119.45  3.000
 TQK  C17  C05  C04  120.82  3.000
 TQK  N14  C07  N06  110.74  3.000
 TQK  N14  C07  C08  124.34  3.000
 TQK  N06  C07  C08  124.88  3.000
 TQK  C13  C08  C09  119.08  3.000
 TQK  C13  C08  C07  118.91  3.000
 TQK  C09  C08  C07  121.97  3.000
 TQK  H5   C09  C10  119.21  3.000
 TQK  H5   C09  C08  120.49  3.000
 TQK  C10  C09  C08  120.29  3.000
 TQK  H6   C10  C11  120.12  3.000
 TQK  H6   C10  C09  119.55  3.000
 TQK  C11  C10  C09  120.32  3.000
 TQK  H7   C11  C12  120.19  3.000
 TQK  H7   C11  C10  120.15  3.000
 TQK  C12  C11  C10  119.66  3.000
 TQK  H8   C12  C13  119.67  3.000
 TQK  H8   C12  C11  120.15  3.000
 TQK  C13  C12  C11  120.18  3.000
 TQK  H9   C13  C12  119.94  3.000
 TQK  H9   C13  C08  119.59  3.000
 TQK  C12  C13  C08  120.46  3.000
 TQK  H10  C15  N14  121.98  3.000
 TQK  H10  C15  C16  127.75  3.000
 TQK  N14  C15  C16  110.27  3.000
 TQK  H11  C16  N06  121.97  3.000
 TQK  H11  C16  C15  132.45  3.000
 TQK  N06  C16  C15  105.55  3.000
 TQK  H12  C17  C18  119.51  3.000
 TQK  H12  C17  C05  119.57  3.000
 TQK  C18  C17  C05  120.92  3.000
 TQK  C19  C18  C17  119.11  3.000
 TQK  C17  C18  C02  118.24  3.000
 TQK  C19  C18  C02  122.64  3.000
 TQK  H15  C19  H14  107.53  3.000
 TQK  H15  C19  H13  107.36  3.000
 TQK  H14  C19  H13  107.61  3.000
 TQK  H15  C19  C18  111.76  3.000
 TQK  H14  C19  C18  110.57  3.000
 TQK  H13  C19  C18  111.80  3.000
 TQK  C16  N06  C07  107.10  3.000
 TQK  C07  N06  C05  128.28  3.000
 TQK  C16  N06  C05  124.34  3.000
 TQK  C15  N14  C07  106.33  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
 TQK  CONST_01  C05  C04  C03  C02    0.00   0.0  0
 TQK  CONST_02  C05  C17  C18  C02    0.00   0.0  0
 TQK  CONST_03  C17  C18  C02  C03    0.00   0.0  0
 TQK  CONST_04  C17  C05  C04  C03    0.00   0.0  0
 TQK  CONST_05  N06  C05  C04  C03  180.00   0.0  0
 TQK  CONST_06  C18  C02  C03  C04    0.00   0.0  0
 TQK  CONST_07  C18  C17  C05  C04    0.00   0.0  0
 TQK  CONST_10  C15  C16  N06  C05  180.00   0.0  0
 TQK  CONST_11  C08  C07  N06  C05    0.00   0.0  0
 TQK  CONST_12  N14  C07  N06  C05  180.00   0.0  0
 TQK  CONST_14  C15  C16  N06  C07    0.00   0.0  0
 TQK  CONST_15  C10  C09  C08  C07  180.00   0.0  0
 TQK  CONST_16  C12  C13  C08  C07  180.00   0.0  0
 TQK  CONST_17  C16  C15  N14  C07    0.00   0.0  0
 TQK  CONST_18  C11  C10  C09  C08    0.00   0.0  0
 TQK  CONST_19  C16  N06  C07  C08  180.00   0.0  0
 TQK  CONST_20  C15  N14  C07  C08  180.00   0.0  0
 TQK  CONST_21  C11  C12  C13  C08    0.00   0.0  0
 TQK  CONST_22  C12  C11  C10  C09    0.00   0.0  0
 TQK  CONST_25  C12  C13  C08  C09    0.00   0.0  0
 TQK  CONST_26  C13  C08  C09  C10    0.00   0.0  0
 TQK  CONST_27  C13  C12  C11  C10    0.00   0.0  0
 TQK  CONST_30  N06  C07  N14  C15    0.00   0.0  0
 TQK  CONST_32  N14  C07  N06  C16    0.00   0.0  0
 TQK  CONST_33  N06  C05  C17  C18  180.00   0.0  0
 TQK  CONST_34  N14  C15  C16  N06    0.00   0.0  0
 TQK  CONST_35  C04  C03  C02  C01  180.00   0.0  0
 TQK  CONST_36  C17  C18  C02  C01  180.00   0.0  0
 TQK  CONST_37  C19  C18  C02  C03  180.00   0.0  0
 TQK  CONST_38  C19  C18  C17  C05  180.00   0.0  0
 TQK  CONST_39  H4   C04  C03  C02  180.00   0.0  0
 TQK  CONST_40  H12  C17  C18  C02  180.00   0.0  0
 TQK  CONST_41  H3   C03  C04  C05  180.00   0.0  0
 TQK  CONST_42  H11  C16  N06  C05    0.00   0.0  0
 TQK  CONST_43  H5   C09  C08  C07    0.00   0.0  0
 TQK  CONST_44  H9   C13  C08  C07    0.00   0.0  0
 TQK  CONST_45  H10  C15  N14  C07  180.00   0.0  0
 TQK  CONST_46  H6   C10  C09  C08  180.00   0.0  0
 TQK  CONST_47  H8   C12  C13  C08  180.00   0.0  0
 TQK  CONST_48  H7   C11  C10  C09  180.00   0.0  0
 TQK  Var_01    O1   C01  C02  C03    0.26  30.0  2
 TQK  Var_02    H13  C19  C18  C02   59.30  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
 TQK  plan-1  C05  0.020
 TQK  plan-1  C07  0.020
 TQK  plan-1  C08  0.020
 TQK  plan-1  C15  0.020
 TQK  plan-1  C16  0.020
 TQK  plan-1  N06  0.020
 TQK  plan-1  N14  0.020
 TQK  plan-1  H10  0.020
 TQK  plan-1  H11  0.020
 TQK  plan-2  C01  0.020
 TQK  plan-2  C02  0.020
 TQK  plan-2  C03  0.020
 TQK  plan-2  C04  0.020
 TQK  plan-2  C05  0.020
 TQK  plan-2  C17  0.020
 TQK  plan-2  C18  0.020
 TQK  plan-2  C19  0.020
 TQK  plan-2  N06  0.020
 TQK  plan-2  H3   0.020
 TQK  plan-2  H4   0.020
 TQK  plan-2  H12  0.020
 TQK  plan-3  C07  0.020
 TQK  plan-3  C08  0.020
 TQK  plan-3  C09  0.020
 TQK  plan-3  C10  0.020
 TQK  plan-3  C11  0.020
 TQK  plan-3  C12  0.020
 TQK  plan-3  C13  0.020
 TQK  plan-3  H5   0.020
 TQK  plan-3  H6   0.020
 TQK  plan-3  H7   0.020
 TQK  plan-3  H8   0.020
 TQK  plan-3  H9   0.020
 TQK  plan-4  C01  0.020
 TQK  plan-4  C02  0.020
 TQK  plan-4  O1   0.020
 TQK  plan-4  H1   0.020

