# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 07:37:19 2021
#   Inital geometry file: a 104 line input string
#   Ligand name: 5-bromo-N-(diphenylmethyl)-N-methylthiophene-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C(c1ccccc1)c2ccccc2)C(=O)c3sc(Br)cc3
#
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
 TQ7  TQ7  5-bromo-N-(diphenylmethyl)-N-methylthiophene-2-carboxamide  ligand  39  23  .  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_TQ7
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
 TQ7  C4   C   CR15  0  -0.142  18.9084  38.9475   4.1964
 TQ7  C5   C   CR5   0  -0.344  17.9190  38.3385   3.4842
 TQ7  C6   C   CH1   0  -0.235  21.2876  41.6346   1.5723
 TQ7  C7   C   CR6   0   0.077  21.8682  42.3202   2.7922
 TQ7  C8   C   CR16  0  -0.302  21.2851  43.4362   3.3784
 TQ7  C9   C   CR16  0  -0.236  21.8515  44.0161   4.5092
 TQ7  C10  C   CR16  0  -0.264  23.0007  43.4809   5.0694
 TQ7  C11  C   CR16  0  -0.243  23.5817  42.3551   4.4962
 TQ7  C12  C   CR16  0  -0.271  23.0190  41.7819   3.3676
 TQ7  C13  C   CR6   0   0.145  22.2126  41.6573   0.3647
 TQ7  C14  C   CR16  0  -0.286  23.1985  42.6217   0.1927
 TQ7  C15  C   CR16  0  -0.244  23.9881  42.6268  -0.9502
 TQ7  O    O   O     0  -0.483  17.7988  41.7262   0.7468
 TQ7  C1   C   C     0   0.553  18.8197  41.4510   1.3659
 TQ7  C2   C   CR5   0  -0.320  18.7616  40.3389   2.3403
 TQ7  S    S   S2    0   0.322  17.5433  39.1576   2.0299
 TQ7  BR   BR  BR    0   0.034  17.0075  36.7897   3.9484
 TQ7  C3   C   CR15  0  -0.187  19.3875  40.1029   3.5327
 TQ7  N    N   NT    0  -0.459  19.9701  42.1397   1.1948
 TQ7  C    C   CH3   0  -0.552  19.9059  43.3178   0.3445
 TQ7  C18  C   CR16  0  -0.287  22.0321  40.6946  -0.6255
 TQ7  C17  C   CR16  0  -0.246  22.8185  40.6964  -1.7676
 TQ7  C16  C   CR16  0  -0.262  23.8005  41.6656  -1.9331
 TQ7  H1   H   HCR5  0   0.295  19.2782  38.5985   5.1491
 TQ7  H2   H   HCH1  0   0.298  21.1645  40.5798   1.8254
 TQ7  H3   H   HCR6  0   0.259  20.3779  43.8619   2.9695
 TQ7  H4   H   HCR6  0   0.258  21.3853  44.8866   4.9523
 TQ7  H5   H   HCR6  0   0.257  23.4396  43.9322   5.9498
 TQ7  H6   H   HCR6  0   0.258  24.4730  41.9220   4.9316
 TQ7  H7   H   HCR6  0   0.255  23.4772  40.9027   2.9291
 TQ7  H8   H   HCR6  0   0.258  23.3557  43.3799   0.9496
 TQ7  H9   H   HCR6  0   0.258  24.7502  43.3857  -1.0706
 TQ7  H10  H   HCR5  0   0.290  20.1526  40.7387   3.9551
 TQ7  H11  H   HCH3  0   0.257  20.7904  43.9287   0.5025
 TQ7  H12  H   HCH3  0   0.256  19.8572  43.0585  -0.7145
 TQ7  H13  H   HCH3  0   0.264  19.0345  43.9183   0.5946
 TQ7  H14  H   HCR6  0   0.252  21.2666  39.9369  -0.5024
 TQ7  H15  H   HCR6  0   0.259  22.6673  39.9402  -2.5269
 TQ7  H16  H   HCR6  0   0.259  24.4168  41.6693  -2.8227

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
 TQ7  C16  C17  aromatic  1.390  0.020  1.390
 TQ7  C16  C15  aromatic  1.388  0.020  1.388
 TQ7  C17  C18  aromatic  1.387  0.020  1.387
 TQ7  C15  C14  aromatic  1.389  0.020  1.389
 TQ7  C18  C13  aromatic  1.393  0.020  1.393
 TQ7  C14  C13  aromatic  1.390  0.020  1.390
 TQ7  C13  C6   single    1.521  0.020  1.521
 TQ7  C    N    single    1.454  0.020  1.454
 TQ7  O    C1   double    1.225  0.020  1.225
 TQ7  N    C1   single    1.352  0.020  1.352
 TQ7  N    C6   single    1.461  0.020  1.461
 TQ7  C1   C2   single    1.480  0.020  1.480
 TQ7  C6   C7   single    1.515  0.020  1.515
 TQ7  S    C2   aromatic  1.725  0.020  1.725
 TQ7  S    C5   aromatic  1.711  0.020  1.711
 TQ7  C2   C3   aromatic  1.367  0.020  1.367
 TQ7  C7   C12  aromatic  1.395  0.020  1.395
 TQ7  C7   C8   aromatic  1.389  0.020  1.389
 TQ7  C12  C11  aromatic  1.385  0.020  1.385
 TQ7  C5   BR   single    1.856  0.020  1.856
 TQ7  C5   C4   aromatic  1.363  0.020  1.363
 TQ7  C3   C4   aromatic  1.416  0.020  1.416
 TQ7  C8   C9   aromatic  1.391  0.020  1.391
 TQ7  C11  C10  aromatic  1.391  0.020  1.391
 TQ7  C9   C10  aromatic  1.386  0.020  1.386
 TQ7  C4   H1   single    0.930  0.020  1.080
 TQ7  C6   H2   single    0.970  0.020  1.090
 TQ7  C8   H3   single    0.930  0.020  1.080
 TQ7  C9   H4   single    0.930  0.020  1.080
 TQ7  C10  H5   single    0.930  0.020  1.080
 TQ7  C11  H6   single    0.930  0.020  1.080
 TQ7  C12  H7   single    0.930  0.020  1.080
 TQ7  C14  H8   single    0.930  0.020  1.080
 TQ7  C15  H9   single    0.930  0.020  1.080
 TQ7  C3   H10  single    0.930  0.020  1.080
 TQ7  C    H11  single    0.970  0.020  1.090
 TQ7  C    H12  single    0.970  0.020  1.090
 TQ7  C    H13  single    0.970  0.020  1.090
 TQ7  C18  H14  single    0.930  0.020  1.080
 TQ7  C17  H15  single    0.930  0.020  1.080
 TQ7  C16  H16  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
 TQ7  H1   C4   C3   124.15  3.000
 TQ7  H1   C4   C5   124.42  3.000
 TQ7  C3   C4   C5   111.43  3.000
 TQ7  BR   C5   S    120.28  3.000
 TQ7  BR   C5   C4   126.78  3.000
 TQ7  S    C5   C4   112.94  3.000
 TQ7  H2   C6   N    106.99  3.000
 TQ7  H2   C6   C13  105.49  3.000
 TQ7  N    C6   C13  109.76  3.000
 TQ7  H2   C6   C7   107.08  3.000
 TQ7  N    C6   C7   113.41  3.000
 TQ7  C13  C6   C7   113.54  3.000
 TQ7  C12  C7   C8   118.85  3.000
 TQ7  C8   C7   C6   122.86  3.000
 TQ7  C12  C7   C6   118.27  3.000
 TQ7  H3   C8   C9   118.97  3.000
 TQ7  H3   C8   C7   120.56  3.000
 TQ7  C9   C8   C7   120.47  3.000
 TQ7  H4   C9   C10  120.14  3.000
 TQ7  H4   C9   C8   119.52  3.000
 TQ7  C10  C9   C8   120.34  3.000
 TQ7  H5   C10  C11  120.23  3.000
 TQ7  H5   C10  C9   120.27  3.000
 TQ7  C11  C10  C9   119.50  3.000
 TQ7  H6   C11  C12  119.78  3.000
 TQ7  H6   C11  C10  120.14  3.000
 TQ7  C12  C11  C10  120.07  3.000
 TQ7  H7   C12  C11  119.56  3.000
 TQ7  H7   C12  C7   119.67  3.000
 TQ7  C11  C12  C7   120.77  3.000
 TQ7  C18  C13  C14  118.92  3.000
 TQ7  C14  C13  C6   122.68  3.000
 TQ7  C18  C13  C6   118.37  3.000
 TQ7  H8   C14  C15  119.34  3.000
 TQ7  H8   C14  C13  120.16  3.000
 TQ7  C15  C14  C13  120.50  3.000
 TQ7  H9   C15  C16  120.14  3.000
 TQ7  H9   C15  C14  119.63  3.000
 TQ7  C16  C15  C14  120.23  3.000
 TQ7  N    C1   C2   119.98  3.000
 TQ7  C2   C1   O    117.95  3.000
 TQ7  N    C1   O    122.06  3.000
 TQ7  C3   C2   S    111.23  3.000
 TQ7  C3   C2   C1   133.32  3.000
 TQ7  S    C2   C1   115.08  3.000
 TQ7  C2   S    C5    91.13  3.000
 TQ7  H10  C3   C2   124.29  3.000
 TQ7  H10  C3   C4   122.43  3.000
 TQ7  C2   C3   C4   113.25  3.000
 TQ7  C    N    C1   116.69  3.000
 TQ7  C1   N    C6   123.97  3.000
 TQ7  C    N    C6   118.10  3.000
 TQ7  H13  C    H12  108.58  3.000
 TQ7  H13  C    H11  107.96  3.000
 TQ7  H12  C    H11  108.12  3.000
 TQ7  H13  C    N    110.38  3.000
 TQ7  H12  C    N    112.14  3.000
 TQ7  H11  C    N    109.55  3.000
 TQ7  H14  C18  C17  119.66  3.000
 TQ7  H14  C18  C13  119.59  3.000
 TQ7  C17  C18  C13  120.74  3.000
 TQ7  H15  C17  C16  120.17  3.000
 TQ7  H15  C17  C18  119.85  3.000
 TQ7  C16  C17  C18  119.98  3.000
 TQ7  H16  C16  C17  120.18  3.000
 TQ7  H16  C16  C15  120.20  3.000
 TQ7  C17  C16  C15  119.63  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
 TQ7  CONST_01  C2   S    C5   C4     0.00   0.0  0
 TQ7  CONST_02  S    C2   C3   C4     0.00   0.0  0
 TQ7  CONST_03  C3   C2   S    C5     0.00   0.0  0
 TQ7  CONST_04  C2   C3   C4   C5     0.00   0.0  0
 TQ7  CONST_05  C10  C11  C12  C7     0.00   0.0  0
 TQ7  CONST_06  C10  C9   C8   C7     0.00   0.0  0
 TQ7  CONST_07  C11  C12  C7   C8     0.00   0.0  0
 TQ7  CONST_08  C11  C10  C9   C8     0.00   0.0  0
 TQ7  CONST_09  C12  C7   C8   C9     0.00   0.0  0
 TQ7  CONST_10  C12  C11  C10  C9     0.00   0.0  0
 TQ7  CONST_11  C16  C17  C18  C13    0.00   0.0  0
 TQ7  CONST_12  C16  C15  C14  C13    0.00   0.0  0
 TQ7  CONST_13  C17  C16  C15  C14    0.00   0.0  0
 TQ7  CONST_14  C17  C18  C13  C14    0.00   0.0  0
 TQ7  CONST_15  C18  C17  C16  C15    0.00   0.0  0
 TQ7  CONST_16  C18  C13  C14  C15    0.00   0.0  0
 TQ7  CONST_17  C3   C4   C5   S      0.00   0.0  0
 TQ7  CONST_18  C1   C2   C3   C4   180.00   0.0  0
 TQ7  CONST_19  C1   C2   S    C5   180.00   0.0  0
 TQ7  CONST_20  C17  C18  C13  C6   180.00   0.0  0
 TQ7  CONST_21  C15  C14  C13  C6   180.00   0.0  0
 TQ7  CONST_22  C11  C12  C7   C6   180.00   0.0  0
 TQ7  CONST_23  C9   C8   C7   C6   180.00   0.0  0
 TQ7  CONST_24  BR   C5   S    C2   180.00   0.0  0
 TQ7  CONST_25  C3   C4   C5   BR   180.00   0.0  0
 TQ7  CONST_26  H10  C3   C4   C5   180.00   0.0  0
 TQ7  CONST_27  H6   C11  C12  C7   180.00   0.0  0
 TQ7  CONST_28  H4   C9   C8   C7   180.00   0.0  0
 TQ7  CONST_29  H7   C12  C7   C8   180.00   0.0  0
 TQ7  CONST_30  H5   C10  C9   C8   180.00   0.0  0
 TQ7  CONST_31  H3   C8   C9   C10  180.00   0.0  0
 TQ7  CONST_32  H15  C17  C18  C13  180.00   0.0  0
 TQ7  CONST_33  H9   C15  C14  C13  180.00   0.0  0
 TQ7  CONST_34  H16  C16  C15  C14  180.00   0.0  0
 TQ7  CONST_35  H14  C18  C13  C14  180.00   0.0  0
 TQ7  CONST_36  H1   C4   C3   C2   180.00   0.0  0
 TQ7  CONST_37  H8   C14  C13  C18  180.00   0.0  0
 TQ7  CONST_39  C    N    C1   C2   180.00   0.0  0
 TQ7  CONST_41  C    N    C1   O      0.00   0.0  0
 TQ7  Var_01    C18  C13  C6   C7   157.48  30.0  2
 TQ7  Var_02    C13  C6   C7   C8   118.01  30.0  3
 TQ7  Var_03    S    C2   C1   O     25.13  30.0  2
 TQ7  Var_04    C    N    C6   C7    85.32  30.0  3
 TQ7  Var_05    H11  C    N    C6   -27.85  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
 TQ7  plan-1  C4   0.020
 TQ7  plan-1  C5   0.020
 TQ7  plan-1  C1   0.020
 TQ7  plan-1  C2   0.020
 TQ7  plan-1  S    0.020
 TQ7  plan-1  BR   0.020
 TQ7  plan-1  C3   0.020
 TQ7  plan-1  H1   0.020
 TQ7  plan-1  H10  0.020
 TQ7  plan-2  C6   0.020
 TQ7  plan-2  C7   0.020
 TQ7  plan-2  C8   0.020
 TQ7  plan-2  C9   0.020
 TQ7  plan-2  C10  0.020
 TQ7  plan-2  C11  0.020
 TQ7  plan-2  C12  0.020
 TQ7  plan-2  H3   0.020
 TQ7  plan-2  H4   0.020
 TQ7  plan-2  H5   0.020
 TQ7  plan-2  H6   0.020
 TQ7  plan-2  H7   0.020
 TQ7  plan-3  C6   0.020
 TQ7  plan-3  C13  0.020
 TQ7  plan-3  C14  0.020
 TQ7  plan-3  C15  0.020
 TQ7  plan-3  C18  0.020
 TQ7  plan-3  C17  0.020
 TQ7  plan-3  C16  0.020
 TQ7  plan-3  H8   0.020
 TQ7  plan-3  H9   0.020
 TQ7  plan-3  H14  0.020
 TQ7  plan-3  H15  0.020
 TQ7  plan-3  H16  0.020
 TQ7  plan-4  C6   0.020
 TQ7  plan-4  O    0.020
 TQ7  plan-4  C1   0.020
 TQ7  plan-4  C2   0.020
 TQ7  plan-4  N    0.020
 TQ7  plan-4  C    0.020

