# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 19:31:01 2022
#   Inital geometry file: a 96 line input string
#   Ligand name: 2-methoxy-4-(2-phenylimidazol-1-yl)benzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(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
 TL8  TL8  2-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_TL8
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
 TL8  C10  C  CR16  0  -0.239  -20.8000  -24.2141   1.6102
 TL8  C13  C  CR16  0  -0.280  -22.3109  -22.6399   3.3221
 TL8  C15  C  CR15  0  -0.214  -26.2975  -22.1898   1.8886
 TL8  C17  C  CR16  0  -0.408  -22.6637  -21.1922  -0.5173
 TL8  C20  C  CH3   0  -0.443  -20.2358  -19.8162  -0.3644
 TL8  C02  C  CR6   0  -0.135  -22.3085  -21.4235  -2.9019
 TL8  C03  C  CR16  0  -0.258  -23.4996  -22.1407  -2.9877
 TL8  C04  C  CR16  0  -0.300  -24.2622  -22.4114  -1.8700
 TL8  C05  C  CR6   0   0.339  -23.8306  -21.9312  -0.6387
 TL8  C07  C  CR5   0   0.425  -24.2010  -22.5960   1.7471
 TL8  C08  C  CR6   0   0.016  -22.8392  -23.0178   2.0882
 TL8  C09  C  CR16  0  -0.278  -22.0750  -23.8169   1.2375
 TL8  C11  C  CR16  0  -0.256  -20.2749  -23.8244   2.8358
 TL8  C12  C  CR16  0  -0.241  -21.0363  -23.0404   3.6925
 TL8  C16  C  CR15  0  -0.111  -25.9598  -21.9286   0.5972
 TL8  C18  C  CR6   0   0.422  -21.8834  -20.9521  -1.6455
 TL8  N06  N  NR5   0  -0.561  -24.6118  -22.1819   0.5094
 TL8  N14  N  N     0  -0.441  -25.2029  -22.6046   2.5889
 TL8  O19  O  O2    0  -0.459  -20.7348  -20.2743  -1.6096
 TL8  H1   H  HCR6  0   0.260  -20.2184  -24.8372   0.9435
 TL8  H2   H  HCR6  0   0.255  -22.8985  -22.0223   3.9888
 TL8  H3   H  HCR5  0   0.257  -27.2697  -22.1020   2.3478
 TL8  H4   H  HCR6  0   0.311  -22.3792  -20.8083   0.4518
 TL8  H5   H  HCH3  0   0.269  -19.2870  -19.3319  -0.5776
 TL8  H6   H  HCH3  0   0.239  -20.9076  -19.0899   0.0979
 TL8  H7   H  HCH3  0   0.238  -20.0652  -20.6421   0.3303
 TL8  H8   H  H     0   0.205  -20.5790  -20.6243  -3.9865
 TL8  H11  H  HCR6  0   0.275  -23.8227  -22.5058  -3.9537
 TL8  H12  H  HCR6  0   0.281  -25.1696  -22.9948  -1.9465
 TL8  H13  H  HCR6  0   0.263  -22.4775  -24.1477   0.2886
 TL8  H14  H  HCR6  0   0.260  -19.2787  -24.1347   3.1227
 TL8  H15  H  HCR6  0   0.259  -20.6354  -22.7352   4.6502
 TL8  H16  H  HCR5  0   0.302  -26.5274  -21.5619  -0.2415
 TL8  O1   O  O     0  -0.382  -21.8654  -21.5408  -5.2209
 TL8  C01  C  C1    0   0.130  -21.5219  -21.1741  -4.1187

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
 TL8  C01  C02  single    1.470  0.020  1.470
 TL8  C03  C02  aromatic  1.393  0.020  1.393
 TL8  C03  C04  aromatic  1.380  0.020  1.380
 TL8  C02  C18  aromatic  1.408  0.020  1.408
 TL8  C04  C05  aromatic  1.390  0.020  1.390
 TL8  C18  O19  single    1.334  0.020  1.334
 TL8  C18  C17  aromatic  1.393  0.020  1.393
 TL8  O19  C20  single    1.418  0.020  1.418
 TL8  C05  C17  aromatic  1.387  0.020  1.387
 TL8  C05  N06  single    1.411  0.020  1.411
 TL8  N06  C16  aromatic  1.374  0.020  1.374
 TL8  N06  C07  aromatic  1.368  0.020  1.368
 TL8  C16  C15  aromatic  1.360  0.020  1.360
 TL8  C09  C10  aromatic  1.386  0.020  1.386
 TL8  C09  C08  aromatic  1.395  0.020  1.395
 TL8  C07  C08  single    1.466  0.020  1.466
 TL8  C07  N14  aromatic  1.309  0.020  1.309
 TL8  C15  N14  aromatic  1.364  0.020  1.364
 TL8  C10  C11  aromatic  1.389  0.020  1.389
 TL8  C08  C13  aromatic  1.394  0.020  1.394
 TL8  C11  C12  aromatic  1.389  0.020  1.389
 TL8  C13  C12  aromatic  1.386  0.020  1.386
 TL8  C10  H1   single    0.930  0.020  1.080
 TL8  C13  H2   single    0.930  0.020  1.080
 TL8  C15  H3   single    0.930  0.020  1.080
 TL8  C17  H4   single    0.930  0.020  1.080
 TL8  C20  H5   single    0.970  0.020  1.090
 TL8  C20  H6   single    0.970  0.020  1.090
 TL8  C20  H7   single    0.970  0.020  1.090
 TL8  C01  H8   single    0.930  0.020  1.080
 TL8  C03  H11  single    0.930  0.020  1.080
 TL8  C04  H12  single    0.930  0.020  1.080
 TL8  C09  H13  single    0.930  0.020  1.080
 TL8  C11  H14  single    0.930  0.020  1.080
 TL8  C12  H15  single    0.930  0.020  1.080
 TL8  C16  H16  single    0.930  0.020  1.080
 TL8  C01  O1   double    1.211  0.020  1.211

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
 TL8  H1   C10  C11  120.14  3.000
 TL8  H1   C10  C09  119.57  3.000
 TL8  C11  C10  C09  120.29  3.000
 TL8  H2   C13  C12  119.96  3.000
 TL8  H2   C13  C08  119.61  3.000
 TL8  C12  C13  C08  120.42  3.000
 TL8  H3   C15  N14  121.97  3.000
 TL8  H3   C15  C16  127.75  3.000
 TL8  N14  C15  C16  110.28  3.000
 TL8  H4   C17  C18  121.18  3.000
 TL8  H4   C17  C05  119.31  3.000
 TL8  C18  C17  C05  119.51  3.000
 TL8  H7   C20  H6   109.25  3.000
 TL8  H7   C20  H5   108.99  3.000
 TL8  H6   C20  H5   108.89  3.000
 TL8  H7   C20  O19  111.67  3.000
 TL8  H6   C20  O19  111.73  3.000
 TL8  H5   C20  O19  106.21  3.000
 TL8  C18  C02  C03  119.06  3.000
 TL8  C18  C02  C01  121.35  3.000
 TL8  C03  C02  C01  119.59  3.000
 TL8  H11  C03  C04  119.47  3.000
 TL8  H11  C03  C02  118.95  3.000
 TL8  C04  C03  C02  121.58  3.000
 TL8  H12  C04  C05  120.63  3.000
 TL8  H12  C04  C03  120.81  3.000
 TL8  C05  C04  C03  118.56  3.000
 TL8  N06  C05  C04  119.16  3.000
 TL8  N06  C05  C17  119.30  3.000
 TL8  C04  C05  C17  121.53  3.000
 TL8  N14  C07  N06  110.74  3.000
 TL8  N14  C07  C08  124.03  3.000
 TL8  N06  C07  C08  125.20  3.000
 TL8  C09  C08  C07  122.13  3.000
 TL8  C07  C08  C13  118.68  3.000
 TL8  C09  C08  C13  119.16  3.000
 TL8  H13  C09  C08  120.39  3.000
 TL8  H13  C09  C10  119.35  3.000
 TL8  C08  C09  C10  120.26  3.000
 TL8  H14  C11  C12  120.20  3.000
 TL8  H14  C11  C10  120.10  3.000
 TL8  C12  C11  C10  119.70  3.000
 TL8  H15  C12  C11  120.14  3.000
 TL8  H15  C12  C13  119.70  3.000
 TL8  C11  C12  C13  120.15  3.000
 TL8  H16  C16  N06  122.00  3.000
 TL8  H16  C16  C15  132.37  3.000
 TL8  N06  C16  C15  105.59  3.000
 TL8  O19  C18  C02  117.02  3.000
 TL8  O19  C18  C17  123.24  3.000
 TL8  C02  C18  C17  119.74  3.000
 TL8  C16  N06  C07  107.00  3.000
 TL8  C07  N06  C05  128.57  3.000
 TL8  C16  N06  C05  124.21  3.000
 TL8  C07  N14  C15  106.38  3.000
 TL8  C18  O19  C20  119.40  3.000
 TL8  O1   C01  H8   120.26  3.000
 TL8  O1   C01  C02  123.37  3.000
 TL8  H8   C01  C02  116.37  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
 TL8  CONST_01  C07  C08  C09  C10   180.00   0.0  0
 TL8  CONST_02  C13  C08  C09  C10     0.00   0.0  0
 TL8  CONST_03  C13  C12  C11  C10     0.00   0.0  0
 TL8  CONST_06  C05  N06  C16  C15   180.00   0.0  0
 TL8  CONST_07  C07  N06  C16  C15     0.00   0.0  0
 TL8  CONST_08  N06  C07  N14  C15     0.00   0.0  0
 TL8  CONST_09  C08  C07  N14  C15   180.00   0.0  0
 TL8  CONST_10  C03  C02  C18  C17     0.00   0.0  0
 TL8  CONST_11  C03  C04  C05  C17     0.00   0.0  0
 TL8  CONST_14  C05  C04  C03  C02     0.00   0.0  0
 TL8  CONST_15  C05  C17  C18  C02     0.00   0.0  0
 TL8  CONST_16  N06  C05  C04  C03   180.00   0.0  0
 TL8  CONST_17  C18  C02  C03  C04     0.00   0.0  0
 TL8  CONST_18  C18  C17  C05  C04     0.00   0.0  0
 TL8  CONST_21  C08  C07  N06  C05     0.00   0.0  0
 TL8  CONST_22  N14  C07  N06  C05   180.00   0.0  0
 TL8  CONST_23  C12  C13  C08  C07   180.00   0.0  0
 TL8  CONST_24  C16  C15  N14  C07     0.00   0.0  0
 TL8  CONST_25  C11  C10  C09  C08     0.00   0.0  0
 TL8  CONST_26  C16  N06  C07  C08   180.00   0.0  0
 TL8  CONST_27  C11  C12  C13  C08     0.00   0.0  0
 TL8  CONST_28  C12  C11  C10  C09     0.00   0.0  0
 TL8  CONST_31  C12  C13  C08  C09     0.00   0.0  0
 TL8  CONST_32  N14  C07  N06  C16     0.00   0.0  0
 TL8  CONST_33  N06  C05  C17  C18   180.00   0.0  0
 TL8  CONST_34  N14  C15  C16  N06     0.00   0.0  0
 TL8  CONST_35  C01  C02  C18  C17   180.00   0.0  0
 TL8  CONST_36  C04  C03  C02  C01   180.00   0.0  0
 TL8  CONST_37  O19  C18  C02  C03   180.00   0.0  0
 TL8  CONST_38  O19  C18  C17  C05   180.00   0.0  0
 TL8  CONST_39  H15  C12  C11  C10   180.00   0.0  0
 TL8  CONST_40  H13  C09  C08  C13   180.00   0.0  0
 TL8  CONST_41  H14  C11  C12  C13   180.00   0.0  0
 TL8  CONST_42  H12  C04  C05  C17   180.00   0.0  0
 TL8  CONST_43  H4   C17  C18  C02   180.00   0.0  0
 TL8  CONST_44  H11  C03  C04  C05   180.00   0.0  0
 TL8  CONST_45  H16  C16  N06  C05     0.00   0.0  0
 TL8  CONST_46  H2   C13  C08  C07     0.00   0.0  0
 TL8  CONST_47  H3   C15  N14  C07   180.00   0.0  0
 TL8  CONST_48  H1   C10  C09  C08   180.00   0.0  0
 TL8  Var_01    C02  C18  O19  C20  -177.84  30.0  3
 TL8  Var_02    O1   C01  C02  C03     1.44  30.0  2
 TL8  Var_03    H5   C20  O19  C18   177.96  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
 TL8  plan-1  C15  0.020
 TL8  plan-1  C05  0.020
 TL8  plan-1  C07  0.020
 TL8  plan-1  C08  0.020
 TL8  plan-1  C16  0.020
 TL8  plan-1  N06  0.020
 TL8  plan-1  N14  0.020
 TL8  plan-1  H3   0.020
 TL8  plan-1  H16  0.020
 TL8  plan-2  C17  0.020
 TL8  plan-2  C02  0.020
 TL8  plan-2  C03  0.020
 TL8  plan-2  C04  0.020
 TL8  plan-2  C05  0.020
 TL8  plan-2  C18  0.020
 TL8  plan-2  N06  0.020
 TL8  plan-2  O19  0.020
 TL8  plan-2  H4   0.020
 TL8  plan-2  H11  0.020
 TL8  plan-2  H12  0.020
 TL8  plan-2  C01  0.020
 TL8  plan-3  C10  0.020
 TL8  plan-3  C13  0.020
 TL8  plan-3  C07  0.020
 TL8  plan-3  C08  0.020
 TL8  plan-3  C09  0.020
 TL8  plan-3  C11  0.020
 TL8  plan-3  C12  0.020
 TL8  plan-3  H1   0.020
 TL8  plan-3  H2   0.020
 TL8  plan-3  H13  0.020
 TL8  plan-3  H14  0.020
 TL8  plan-3  H15  0.020
 TL8  plan-4  C02  0.020
 TL8  plan-4  H8   0.020
 TL8  plan-4  O1   0.020
 TL8  plan-4  C01  0.020

