# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 22:34:45 2022
#   Inital geometry file: a 96 line input string
#   Ligand name: 3-methoxy-4-(2-phenylimidazol-1-yl)benzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(C=O)ccc1n2ccnc2c3ccccc3
#
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
 TLK  TLK  3-methoxy-4-(2-phenylimidazol-1-yl)benzaldehyde  ligand  35  21  .  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_TLK
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
 TLK  C01  C  C1    0   0.119  -21.3431  -21.2913  -4.3755
 TLK  C02  C  CR6   0   0.015  -22.0597  -21.5233  -3.1077
 TLK  C03  C  CR16  0  -0.301  -23.1010  -22.4412  -3.0294
 TLK  C04  C  CR16  0  -0.239  -23.7327  -22.6356  -1.8147
 TLK  C05  C  CR6   0   0.176  -23.3333  -21.9234  -0.6948
 TLK  C07  C  CR5   0   0.434  -23.4427  -22.5627   1.7108
 TLK  C08  C  CR6   0   0.036  -22.0724  -23.0600   1.8470
 TLK  C09  C  CR16  0  -0.289  -21.4789  -23.8641   0.8737
 TLK  C10  C  CR16  0  -0.240  -20.1806  -24.3239   1.0410
 TLK  C11  C  CR16  0  -0.257  -19.4629  -23.9957   2.1829
 TLK  C12  C  CR16  0  -0.242  -20.0543  -23.2093   3.1641
 TLK  C13  C  CR16  0  -0.284  -21.3497  -22.7452   2.9986
 TLK  C15  C  CR15  0  -0.214  -25.4570  -21.9836   2.1398
 TLK  C16  C  CR15  0  -0.112  -25.2815  -21.7492   0.8102
 TLK  C17  C  CR6   0   0.421  -22.2991  -20.9799  -0.7691
 TLK  C19  C  CH3   0  -0.442  -20.9566  -19.3752   0.3412
 TLK  C20  C  CR16  0  -0.417  -21.6597  -20.7957  -1.9897
 TLK  N06  N  NR5   0  -0.532  -23.9894  -22.1246   0.5395
 TLK  N14  N  N     0  -0.447  -24.3130  -22.4876   2.6861
 TLK  O18  O  O2    0  -0.452  -22.0088  -20.3232   0.3561
 TLK  H1   H  H     0   0.202  -20.5464  -20.5283  -4.3204
 TLK  H4   H  HCR6  0   0.270  -23.4094  -23.0028  -3.9005
 TLK  H5   H  HCR6  0   0.283  -24.5348  -23.3560  -1.7184
 TLK  H6   H  HCR6  0   0.263  -22.0303  -24.1578  -0.0098
 TLK  H7   H  HCR6  0   0.258  -19.7334  -24.9487   0.2789
 TLK  H8   H  HCR6  0   0.258  -18.4501  -24.3551   2.3110
 TLK  H9   H  HCR6  0   0.258  -19.5028  -22.9513   4.0589
 TLK  H10  H  HCR6  0   0.252  -21.8045  -22.1255   3.7605
 TLK  H11  H  HCR5  0   0.254  -26.3469  -21.8209   2.7277
 TLK  H12  H  HCR5  0   0.295  -25.9293  -21.3492   0.0482
 TLK  H13  H  HCH3  0   0.267  -20.8917  -18.9764   1.3497
 TLK  H14  H  HCH3  0   0.236  -20.0019  -19.8370   0.0791
 TLK  H15  H  HCH3  0   0.237  -21.1610  -18.5559  -0.3519
 TLK  H16  H  HCR6  0   0.301  -20.8517  -20.0818  -2.0940
 TLK  O1   O  O     0  -0.368  -21.5806  -21.8715  -5.4069

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
 TLK  C01  C02  single    1.475  0.020  1.475
 TLK  C02  C03  aromatic  1.390  0.020  1.390
 TLK  C02  C20  aromatic  1.393  0.020  1.393
 TLK  C03  C04  aromatic  1.383  0.020  1.383
 TLK  C20  C17  aromatic  1.390  0.020  1.390
 TLK  C04  C05  aromatic  1.386  0.020  1.386
 TLK  C17  C05  aromatic  1.402  0.020  1.402
 TLK  C17  O18  single    1.335  0.020  1.335
 TLK  C05  N06  single    1.412  0.020  1.412
 TLK  C19  O18  single    1.416  0.020  1.416
 TLK  N06  C16  aromatic  1.373  0.020  1.373
 TLK  N06  C07  aromatic  1.365  0.020  1.365
 TLK  C16  C15  aromatic  1.361  0.020  1.361
 TLK  C09  C10  aromatic  1.387  0.020  1.387
 TLK  C09  C08  aromatic  1.395  0.020  1.395
 TLK  C10  C11  aromatic  1.388  0.020  1.388
 TLK  C07  C08  single    1.464  0.020  1.464
 TLK  C07  N14  aromatic  1.309  0.020  1.309
 TLK  C08  C13  aromatic  1.396  0.020  1.396
 TLK  C15  N14  aromatic  1.364  0.020  1.364
 TLK  C11  C12  aromatic  1.390  0.020  1.390
 TLK  C13  C12  aromatic  1.386  0.020  1.386
 TLK  C01  H1   single    0.930  0.020  1.080
 TLK  C03  H4   single    0.930  0.020  1.080
 TLK  C04  H5   single    0.930  0.020  1.080
 TLK  C09  H6   single    0.930  0.020  1.080
 TLK  C10  H7   single    0.930  0.020  1.080
 TLK  C11  H8   single    0.930  0.020  1.080
 TLK  C12  H9   single    0.930  0.020  1.080
 TLK  C13  H10  single    0.930  0.020  1.080
 TLK  C15  H11  single    0.930  0.020  1.080
 TLK  C16  H12  single    0.930  0.020  1.080
 TLK  C19  H13  single    0.970  0.020  1.090
 TLK  C19  H14  single    0.970  0.020  1.090
 TLK  C19  H15  single    0.970  0.020  1.090
 TLK  C20  H16  single    0.930  0.020  1.080
 TLK  C01  O1   double    1.207  0.020  1.207

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
 TLK  O1   C01  H1   121.11  3.000
 TLK  O1   C01  C02  124.29  3.000
 TLK  H1   C01  C02  114.60  3.000
 TLK  C20  C02  C03  120.99  3.000
 TLK  C20  C02  C01  117.93  3.000
 TLK  C03  C02  C01  121.08  3.000
 TLK  H4   C03  C04  120.28  3.000
 TLK  H4   C03  C02  120.74  3.000
 TLK  C04  C03  C02  118.97  3.000
 TLK  H5   C04  C05  118.92  3.000
 TLK  H5   C04  C03  120.68  3.000
 TLK  C05  C04  C03  120.39  3.000
 TLK  N06  C05  C17  119.01  3.000
 TLK  N06  C05  C04  119.95  3.000
 TLK  C17  C05  C04  121.03  3.000
 TLK  N14  C07  N06  110.77  3.000
 TLK  N14  C07  C08  124.91  3.000
 TLK  N06  C07  C08  124.31  3.000
 TLK  C13  C08  C09  119.04  3.000
 TLK  C13  C08  C07  119.00  3.000
 TLK  C09  C08  C07  121.94  3.000
 TLK  H6   C09  C10  119.03  3.000
 TLK  H6   C09  C08  120.62  3.000
 TLK  C10  C09  C08  120.33  3.000
 TLK  H7   C10  C11  120.15  3.000
 TLK  H7   C10  C09  119.54  3.000
 TLK  C11  C10  C09  120.31  3.000
 TLK  H8   C11  C12  120.17  3.000
 TLK  H8   C11  C10  120.18  3.000
 TLK  C12  C11  C10  119.65  3.000
 TLK  H9   C12  C13  119.68  3.000
 TLK  H9   C12  C11  120.12  3.000
 TLK  C13  C12  C11  120.20  3.000
 TLK  H10  C13  C12  120.03  3.000
 TLK  H10  C13  C08  119.50  3.000
 TLK  C12  C13  C08  120.47  3.000
 TLK  H11  C15  N14  121.95  3.000
 TLK  H11  C15  C16  127.77  3.000
 TLK  N14  C15  C16  110.28  3.000
 TLK  H12  C16  N06  121.89  3.000
 TLK  H12  C16  C15  132.63  3.000
 TLK  N06  C16  C15  105.48  3.000
 TLK  O18  C17  C20  125.09  3.000
 TLK  O18  C17  C05  116.54  3.000
 TLK  C20  C17  C05  118.36  3.000
 TLK  H15  C19  H14  109.17  3.000
 TLK  H15  C19  H13  108.95  3.000
 TLK  H14  C19  H13  109.01  3.000
 TLK  H15  C19  O18  111.70  3.000
 TLK  H14  C19  O18  111.64  3.000
 TLK  H13  C19  O18  106.28  3.000
 TLK  H16  C20  C17  121.00  3.000
 TLK  H16  C20  C02  118.77  3.000
 TLK  C17  C20  C02  120.23  3.000
 TLK  C16  N06  C07  107.20  3.000
 TLK  C07  N06  C05  127.57  3.000
 TLK  C16  N06  C05  124.80  3.000
 TLK  C15  N14  C07  106.28  3.000
 TLK  C19  O18  C17  118.82  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
 TLK  CONST_01  C05  C04  C03  C02     0.00   0.0  0
 TLK  CONST_02  C05  C17  C20  C02     0.00   0.0  0
 TLK  CONST_03  C17  C20  C02  C03     0.00   0.0  0
 TLK  CONST_04  C17  C05  C04  C03     0.00   0.0  0
 TLK  CONST_05  N06  C05  C04  C03   180.00   0.0  0
 TLK  CONST_06  C20  C02  C03  C04     0.00   0.0  0
 TLK  CONST_07  C20  C17  C05  C04     0.00   0.0  0
 TLK  CONST_10  C15  C16  N06  C05   180.00   0.0  0
 TLK  CONST_11  C08  C07  N06  C05     0.00   0.0  0
 TLK  CONST_12  N14  C07  N06  C05   180.00   0.0  0
 TLK  CONST_14  C15  C16  N06  C07     0.00   0.0  0
 TLK  CONST_15  C10  C09  C08  C07   180.00   0.0  0
 TLK  CONST_16  C12  C13  C08  C07   180.00   0.0  0
 TLK  CONST_17  C16  C15  N14  C07     0.00   0.0  0
 TLK  CONST_18  C11  C10  C09  C08     0.00   0.0  0
 TLK  CONST_19  C16  N06  C07  C08   180.00   0.0  0
 TLK  CONST_20  C15  N14  C07  C08   180.00   0.0  0
 TLK  CONST_21  C11  C12  C13  C08     0.00   0.0  0
 TLK  CONST_22  C12  C11  C10  C09     0.00   0.0  0
 TLK  CONST_25  C12  C13  C08  C09     0.00   0.0  0
 TLK  CONST_26  C13  C08  C09  C10     0.00   0.0  0
 TLK  CONST_27  C13  C12  C11  C10     0.00   0.0  0
 TLK  CONST_30  N06  C07  N14  C15     0.00   0.0  0
 TLK  CONST_32  N14  C07  N06  C16     0.00   0.0  0
 TLK  CONST_33  N06  C05  C17  C20   180.00   0.0  0
 TLK  CONST_34  N14  C15  C16  N06     0.00   0.0  0
 TLK  CONST_35  C04  C03  C02  C01   180.00   0.0  0
 TLK  CONST_36  C17  C20  C02  C01   180.00   0.0  0
 TLK  CONST_37  O18  C17  C20  C02   180.00   0.0  0
 TLK  CONST_38  O18  C17  C05  C04   180.00   0.0  0
 TLK  CONST_39  O18  C17  C05  N06     0.00   0.0  0
 TLK  CONST_40  H5   C04  C03  C02   180.00   0.0  0
 TLK  CONST_41  H16  C20  C02  C03   180.00   0.0  0
 TLK  CONST_42  H4   C03  C04  C05   180.00   0.0  0
 TLK  CONST_43  H12  C16  N06  C05     0.00   0.0  0
 TLK  CONST_44  H6   C09  C08  C07     0.00   0.0  0
 TLK  CONST_45  H10  C13  C08  C07     0.00   0.0  0
 TLK  CONST_46  H11  C15  N14  C07   180.00   0.0  0
 TLK  CONST_47  H7   C10  C09  C08   180.00   0.0  0
 TLK  CONST_48  H9   C12  C13  C08   180.00   0.0  0
 TLK  CONST_49  H8   C11  C10  C09   180.00   0.0  0
 TLK  Var_01    O1   C01  C02  C03    -1.05  30.0  2
 TLK  Var_02    C20  C17  O18  C19    -1.16  30.0  2
 TLK  Var_03    H13  C19  O18  C17  -179.49  30.0  3

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
 TLK  plan-1  C05  0.020
 TLK  plan-1  C07  0.020
 TLK  plan-1  C08  0.020
 TLK  plan-1  C15  0.020
 TLK  plan-1  C16  0.020
 TLK  plan-1  N06  0.020
 TLK  plan-1  N14  0.020
 TLK  plan-1  H11  0.020
 TLK  plan-1  H12  0.020
 TLK  plan-2  C01  0.020
 TLK  plan-2  C02  0.020
 TLK  plan-2  C03  0.020
 TLK  plan-2  C04  0.020
 TLK  plan-2  C05  0.020
 TLK  plan-2  C17  0.020
 TLK  plan-2  C20  0.020
 TLK  plan-2  N06  0.020
 TLK  plan-2  O18  0.020
 TLK  plan-2  H4   0.020
 TLK  plan-2  H5   0.020
 TLK  plan-2  H16  0.020
 TLK  plan-3  C07  0.020
 TLK  plan-3  C08  0.020
 TLK  plan-3  C09  0.020
 TLK  plan-3  C10  0.020
 TLK  plan-3  C11  0.020
 TLK  plan-3  C12  0.020
 TLK  plan-3  C13  0.020
 TLK  plan-3  H6   0.020
 TLK  plan-3  H7   0.020
 TLK  plan-3  H8   0.020
 TLK  plan-3  H9   0.020
 TLK  plan-3  H10  0.020
 TLK  plan-4  C01  0.020
 TLK  plan-4  C02  0.020
 TLK  plan-4  H1   0.020
 TLK  plan-4  O1   0.020

