# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 14:14:02 2022
#   Inital geometry file: a 95 line input string
#   Ligand name: 2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1ccc(cc1)c2sc3cc(C)ccc3[n+]2C
#
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
 TFX  TFX  2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium  ligand  39  20  .  2022-03-23  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TFX
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
 TFX  N1    N  NR5   1  -0.508   1.1014   1.0814  -0.2280
 TFX  S1    S  S2    0   0.346   1.1588  -1.4173   0.1809
 TFX  C2    C  CR6   0   0.423  -3.9778  -0.0634   0.0181
 TFX  N2    N  NT    0  -0.492  -5.3221  -0.1173   0.0606
 TFX  C3    C  CR16  0  -0.338  -3.2153  -1.1007  -0.5738
 TFX  C4    C  CR16  0  -0.265  -1.8456  -1.0454  -0.5995
 TFX  C5    C  CR6   0  -0.001  -1.1432   0.0487  -0.0680
 TFX  C6    C  CR16  0  -0.251  -1.8934   1.0806   0.5194
 TFX  C7    C  CR16  0  -0.340  -3.2636   1.0297   0.5670
 TFX  C8    C  CR5   0   0.164   0.2919   0.0429  -0.0703
 TFX  C9    C  CR56  0   0.538   2.4537   0.7736  -0.1336
 TFX  C10   C  CR56  0  -0.265   2.6722  -0.5851   0.0607
 TFX  C11   C  CR16  0  -0.313   3.9516  -1.1107   0.1629
 TFX  C12   C  CR6   0   0.090   5.0340  -0.2474   0.0731
 TFX  C13   C  CR16  0  -0.280   4.7996   1.1236  -0.1141
 TFX  C14   C  CR16  0  -0.297   3.5277   1.6509  -0.2199
 TFX  C15   C  CH3   0  -0.545  -6.0276  -1.2402  -0.5220
 TFX  C16   C  CH3   0  -0.543  -6.0794   0.9670   0.6515
 TFX  C17   C  CH3   0  -0.574   0.6694   2.4269  -0.5843
 TFX  C18   C  CH3   0  -0.717   6.4371  -0.7699   0.1550
 TFX  H3    H  HCR6  0   0.287  -3.6994  -1.9550  -1.0225
 TFX  H4    H  HCR6  0   0.273  -1.3101  -1.8575  -1.0761
 TFX  H6    H  HCR6  0   0.287  -1.4007   1.9202   0.9902
 TFX  H7    H  HCR6  0   0.287  -3.7850   1.8443   1.0472
 TFX  H11   H  HCR6  0   0.283   4.0987  -2.1720   0.3154
 TFX  H13   H  HCR6  0   0.272   5.6446   1.7973  -0.1723
 TFX  H14   H  HCR6  0   0.297   3.3860   2.7147  -0.3535
 TFX  H15   H  HCH3  0   0.249  -5.7222  -2.1868  -0.0721
 TFX  H15A  H  HCH3  0   0.267  -7.0922  -1.1222  -0.3470
 TFX  H15B  H  HCH3  0   0.248  -5.8689  -1.3065  -1.6009
 TFX  H16   H  HCH3  0   0.247  -5.9340   1.9072   0.1141
 TFX  H16A  H  HCH3  0   0.266  -7.1367   0.7236   0.6176
 TFX  H16B  H  HCH3  0   0.248  -5.8076   1.1249   1.6972
 TFX  H17   H  HCH3  0   0.295   0.6472   3.0662   0.2952
 TFX  H17A  H  HCH3  0   0.297   1.3662   2.8331  -1.3115
 TFX  H17B  H  HCH3  0   0.301  -0.3140   2.3882  -1.0398
 TFX  H18   H  HCH3  0   0.259   6.8457  -0.9329  -0.8442
 TFX  H18A  H  HCH3  0   0.252   7.0942  -0.0649   0.6626
 TFX  H18B  H  HCH3  0   0.252   6.4797  -1.7197   0.6853

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
 TFX  N1   C8    aromatic  1.326  0.020  1.326
 TFX  N1   C9    aromatic  1.390  0.020  1.390
 TFX  N1   C17   single    1.457  0.020  1.457
 TFX  S1   C8    aromatic  1.717  0.020  1.717
 TFX  S1   C10   aromatic  1.731  0.020  1.731
 TFX  C2   N2    single    1.346  0.020  1.346
 TFX  C2   C3    aromatic  1.417  0.020  1.417
 TFX  C2   C7    aromatic  1.416  0.020  1.416
 TFX  N2   C15   single    1.448  0.020  1.448
 TFX  N2   C16   single    1.449  0.020  1.449
 TFX  C3   C4    aromatic  1.371  0.020  1.371
 TFX  C4   C5    aromatic  1.405  0.020  1.405
 TFX  C5   C6    aromatic  1.404  0.020  1.404
 TFX  C5   C8    single    1.435  0.020  1.435
 TFX  C6   C7    aromatic  1.372  0.020  1.372
 TFX  C9   C10   aromatic  1.390  0.020  1.390
 TFX  C9   C14   aromatic  1.389  0.020  1.389
 TFX  C10  C11   aromatic  1.387  0.020  1.387
 TFX  C11  C12   aromatic  1.387  0.020  1.387
 TFX  C12  C13   aromatic  1.403  0.020  1.403
 TFX  C12  C18   single    1.499  0.020  1.499
 TFX  C13  C14   aromatic  1.381  0.020  1.381
 TFX  C3   H3    single    0.930  0.020  1.080
 TFX  C4   H4    single    0.930  0.020  1.080
 TFX  C6   H6    single    0.930  0.020  1.080
 TFX  C7   H7    single    0.930  0.020  1.080
 TFX  C11  H11   single    0.930  0.020  1.080
 TFX  C13  H13   single    0.930  0.020  1.080
 TFX  C14  H14   single    0.930  0.020  1.080
 TFX  C15  H15   single    0.970  0.020  1.090
 TFX  C15  H15A  single    0.970  0.020  1.090
 TFX  C15  H15B  single    0.970  0.020  1.090
 TFX  C16  H16   single    0.970  0.020  1.090
 TFX  C16  H16A  single    0.970  0.020  1.090
 TFX  C16  H16B  single    0.970  0.020  1.090
 TFX  C17  H17   single    0.970  0.020  1.090
 TFX  C17  H17A  single    0.970  0.020  1.090
 TFX  C17  H17B  single    0.970  0.020  1.090
 TFX  C18  H18   single    0.970  0.020  1.090
 TFX  C18  H18A  single    0.970  0.020  1.090
 TFX  C18  H18B  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
 TFX  C17   N1   C9    120.62  3.000
 TFX  C17   N1   C8    124.83  3.000
 TFX  C9    N1   C8    114.35  3.000
 TFX  C10   S1   C8     91.28  3.000
 TFX  C7    C2   C3    117.10  3.000
 TFX  C7    C2   N2    121.48  3.000
 TFX  C3    C2   N2    121.42  3.000
 TFX  C16   N2   C15   119.32  3.000
 TFX  C16   N2   C2    120.33  3.000
 TFX  C15   N2   C2    120.31  3.000
 TFX  H3    C3   C4    118.17  3.000
 TFX  H3    C3   C2    120.77  3.000
 TFX  C4    C3   C2    121.05  3.000
 TFX  H4    C4   C5    120.22  3.000
 TFX  H4    C4   C3    118.15  3.000
 TFX  C5    C4   C3    121.60  3.000
 TFX  C8    C5   C6    122.53  3.000
 TFX  C8    C5   C4    119.75  3.000
 TFX  C6    C5   C4    117.61  3.000
 TFX  H6    C6   C7    117.95  3.000
 TFX  H6    C6   C5    120.61  3.000
 TFX  C7    C6   C5    121.38  3.000
 TFX  H7    C7   C6    118.02  3.000
 TFX  H7    C7   C2    120.73  3.000
 TFX  C6    C7   C2    121.25  3.000
 TFX  C5    C8   S1    120.55  3.000
 TFX  C5    C8   N1    127.40  3.000
 TFX  S1    C8   N1    112.04  3.000
 TFX  C14   C9   C10   120.29  3.000
 TFX  C14   C9   N1    127.44  3.000
 TFX  C10   C9   N1    112.27  3.000
 TFX  C11   C10  C9    121.72  3.000
 TFX  C11   C10  S1    128.25  3.000
 TFX  C9    C10  S1    110.01  3.000
 TFX  H11   C11  C12   120.88  3.000
 TFX  H11   C11  C10   120.49  3.000
 TFX  C12   C11  C10   118.63  3.000
 TFX  C18   C12  C13   120.26  3.000
 TFX  C18   C12  C11   120.64  3.000
 TFX  C13   C12  C11   119.09  3.000
 TFX  H13   C13  C14   118.51  3.000
 TFX  H13   C13  C12   119.00  3.000
 TFX  C14   C13  C12   122.49  3.000
 TFX  H14   C14  C13   120.38  3.000
 TFX  H14   C14  C9    121.83  3.000
 TFX  C13   C14  C9    117.78  3.000
 TFX  H15B  C15  H15A  107.95  3.000
 TFX  H15B  C15  H15   108.28  3.000
 TFX  H15A  C15  H15   107.60  3.000
 TFX  H15B  C15  N2    111.93  3.000
 TFX  H15A  C15  N2    109.18  3.000
 TFX  H15   C15  N2    111.73  3.000
 TFX  H16B  C16  H16A  107.74  3.000
 TFX  H16B  C16  H16   108.27  3.000
 TFX  H16A  C16  H16   107.89  3.000
 TFX  H16B  C16  N2    111.64  3.000
 TFX  H16A  C16  N2    109.19  3.000
 TFX  H16   C16  N2    111.96  3.000
 TFX  H17B  C17  H17A  108.29  3.000
 TFX  H17B  C17  H17   110.01  3.000
 TFX  H17A  C17  H17   109.56  3.000
 TFX  H17B  C17  N1    109.79  3.000
 TFX  H17A  C17  N1    108.59  3.000
 TFX  H17   C17  N1    110.55  3.000
 TFX  H18B  C18  H18A  108.30  3.000
 TFX  H18B  C18  H18   107.51  3.000
 TFX  H18A  C18  H18   107.30  3.000
 TFX  H18B  C18  C12   111.54  3.000
 TFX  H18A  C18  C12   111.37  3.000
 TFX  H18   C18  C12   110.63  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
 TFX  CONST_01  C10  S1   C8   N1     0.00   0.0  0
 TFX  CONST_04  S1   C10  C9   N1     0.00   0.0  0
 TFX  CONST_05  C11  C10  C9   N1   180.00   0.0  0
 TFX  CONST_06  C13  C14  C9   N1   180.00   0.0  0
 TFX  CONST_07  C9   N1   C8   S1     0.00   0.0  0
 TFX  CONST_10  C14  C9   C10  S1   180.00   0.0  0
 TFX  CONST_11  C12  C11  C10  S1   180.00   0.0  0
 TFX  CONST_12  C5   C4   C3   C2     0.00   0.0  0
 TFX  CONST_13  C5   C6   C7   C2     0.00   0.0  0
 TFX  CONST_14  C6   C7   C2   C3     0.00   0.0  0
 TFX  CONST_15  C6   C5   C4   C3     0.00   0.0  0
 TFX  CONST_16  C8   C5   C4   C3   180.00   0.0  0
 TFX  CONST_17  C7   C2   C3   C4     0.00   0.0  0
 TFX  CONST_18  C7   C6   C5   C4     0.00   0.0  0
 TFX  CONST_19  C9   N1   C8   C5   180.00   0.0  0
 TFX  CONST_20  C10  S1   C8   C5   180.00   0.0  0
 TFX  CONST_21  C8   C5   C6   C7   180.00   0.0  0
 TFX  CONST_22  C10  C9   N1   C8     0.00   0.0  0
 TFX  CONST_23  C14  C9   N1   C8   180.00   0.0  0
 TFX  CONST_24  C9   C10  S1   C8     0.00   0.0  0
 TFX  CONST_25  C11  C10  S1   C8   180.00   0.0  0
 TFX  CONST_26  C12  C11  C10  C9     0.00   0.0  0
 TFX  CONST_27  C12  C13  C14  C9     0.00   0.0  0
 TFX  CONST_28  C13  C14  C9   C10    0.00   0.0  0
 TFX  CONST_29  C13  C12  C11  C10    0.00   0.0  0
 TFX  CONST_30  C14  C9   C10  C11    0.00   0.0  0
 TFX  CONST_31  C14  C13  C12  C11    0.00   0.0  0
 TFX  CONST_32  C17  N1   C8   S1   180.00   0.0  0
 TFX  CONST_33  C4   C3   C2   N2   180.00   0.0  0
 TFX  CONST_34  C6   C7   C2   N2   180.00   0.0  0
 TFX  CONST_35  C17  N1   C8   C5     0.00   0.0  0
 TFX  CONST_36  C17  N1   C9   C10  180.00   0.0  0
 TFX  CONST_37  C18  C12  C11  C10  180.00   0.0  0
 TFX  CONST_38  C17  N1   C9   C14    0.00   0.0  0
 TFX  CONST_39  C18  C12  C13  C14  180.00   0.0  0
 TFX  CONST_40  H14  C14  C9   N1     0.00   0.0  0
 TFX  CONST_41  H11  C11  C10  S1     0.00   0.0  0
 TFX  CONST_42  H4   C4   C3   C2   180.00   0.0  0
 TFX  CONST_43  H6   C6   C7   C2   180.00   0.0  0
 TFX  CONST_44  H7   C7   C2   C3   180.00   0.0  0
 TFX  CONST_45  H3   C3   C4   C5   180.00   0.0  0
 TFX  CONST_46  H13  C13  C14  C9   180.00   0.0  0
 TFX  CONST_47  C15  N2   C2   C3     0.00   0.0  0
 TFX  CONST_48  C16  N2   C2   C3   180.00   0.0  0
 TFX  CONST_49  C15  N2   C2   C7   180.00   0.0  0
 TFX  CONST_50  C16  N2   C2   C7     0.00   0.0  0
 TFX  Var_01    H17  C17  N1   C8   101.35  30.0  2
 TFX  Var_02    H18  C18  C12  C11   95.61  30.0  2
 TFX  Var_03    H15  C15  N2   C2    58.54  30.0  3
 TFX  Var_04    H16  C16  N2   C2    62.33  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
 TFX  plan-1  C2   0.020
 TFX  plan-1  N2   0.020
 TFX  plan-1  C3   0.020
 TFX  plan-1  C4   0.020
 TFX  plan-1  C5   0.020
 TFX  plan-1  C6   0.020
 TFX  plan-1  C7   0.020
 TFX  plan-1  C8   0.020
 TFX  plan-1  H3   0.020
 TFX  plan-1  H4   0.020
 TFX  plan-1  H6   0.020
 TFX  plan-1  H7   0.020
 TFX  plan-2  N1   0.020
 TFX  plan-2  S1   0.020
 TFX  plan-2  C5   0.020
 TFX  plan-2  C8   0.020
 TFX  plan-2  C9   0.020
 TFX  plan-2  C10  0.020
 TFX  plan-2  C11  0.020
 TFX  plan-2  C12  0.020
 TFX  plan-2  C13  0.020
 TFX  plan-2  C14  0.020
 TFX  plan-2  C17  0.020
 TFX  plan-2  C18  0.020
 TFX  plan-2  H11  0.020
 TFX  plan-2  H13  0.020
 TFX  plan-2  H14  0.020
 TFX  plan-3  C2   0.020
 TFX  plan-3  N2   0.020
 TFX  plan-3  C15  0.020
 TFX  plan-3  C16  0.020

