# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 20:03:17 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 4-[4-(trifluoromethyl)phenyl]-1,2,3-thiadiazol-5-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1snnc1c2ccc(cc2)C(F)(F)F
#
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
 A5Q  A5Q  4-[4-(trifluoromethyl)phenyl]-1,2,3-thiadiazol-5-amine  ligand  22  16  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A5Q
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
 A5Q  C8  C  CT    0   1.052   3.7024  -0.0225  -0.0203
 A5Q  C7  C  CR16  0  -0.277   0.1562  -1.2568   0.3769
 A5Q  C4  C  CR16  0  -0.251   1.4836   1.0004  -0.5286
 A5Q  C5  C  CR6   0  -0.211   2.2099  -0.0907  -0.0684
 A5Q  C6  C  CR16  0  -0.261   1.5389  -1.2218   0.3830
 A5Q  C3  C  CR16  0  -0.323   0.0995   0.9600  -0.5380
 A5Q  C2  C  CR6   0   0.102  -0.5867  -0.1651  -0.0774
 A5Q  C1  C  CR5   0   0.202  -2.0486  -0.2310  -0.0894
 A5Q  F2  F  F     0  -0.315   4.1346   0.6075   1.0841
 A5Q  F   F  F     0  -0.305   4.2675  -1.2344  -0.0173
 A5Q  F1  F  F     0  -0.309   4.2116   0.6464  -1.0624
 A5Q  C   C  CR5   0  -0.007  -2.9443   0.8102   0.1427
 A5Q  N   N  NH2   0  -0.812  -2.6908   2.1031   0.4078
 A5Q  N2  N  N     0  -0.218  -2.6674  -1.4115  -0.3230
 A5Q  N1  N  N     0  -0.356  -3.9279  -1.4038  -0.3191
 A5Q  S   S  S2    0   0.367  -4.5197   0.1611   0.0139
 A5Q  H2  H  HCR6  0   0.278   1.9812   1.8866  -0.8991
 A5Q  H3  H  HCR6  0   0.275   2.0802  -2.0838   0.7484
 A5Q  H4  H  HCR6  0   0.271  -0.4374   1.8071  -0.9441
 A5Q  H6  H  HNH2  0   0.414  -1.7793   2.3439   0.7639
 A5Q  H7  H  HNH2  0   0.418  -3.4320   2.6878   0.7572
 A5Q  H1  H  HCR6  0   0.266  -0.3513  -2.1409   0.7380

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
 A5Q  C8  C5  single    1.495  0.020  1.495
 A5Q  C8  F2  single    1.343  0.020  1.343
 A5Q  C8  F   single    1.337  0.020  1.337
 A5Q  C8  F1  single    1.339  0.020  1.339
 A5Q  C7  C6  aromatic  1.383  0.020  1.383
 A5Q  C7  C2  aromatic  1.396  0.020  1.396
 A5Q  C4  C5  aromatic  1.389  0.020  1.389
 A5Q  C4  C3  aromatic  1.385  0.020  1.385
 A5Q  C5  C6  aromatic  1.390  0.020  1.390
 A5Q  C3  C2  aromatic  1.396  0.020  1.396
 A5Q  C2  C1  single    1.463  0.020  1.463
 A5Q  C1  C   aromatic  1.393  0.020  1.393
 A5Q  C1  N2  aromatic  1.353  0.020  1.353
 A5Q  C   N   single    1.344  0.020  1.344
 A5Q  C   S   aromatic  1.709  0.020  1.709
 A5Q  N2  N1  aromatic  1.261  0.020  1.261
 A5Q  N1  S   aromatic  1.706  0.020  1.706
 A5Q  C7  H1  single    0.930  0.020  1.080
 A5Q  C4  H2  single    0.930  0.020  1.080
 A5Q  C6  H3  single    0.930  0.020  1.080
 A5Q  C3  H4  single    0.930  0.020  1.080
 A5Q  N   H6  single    0.890  0.020  1.040
 A5Q  N   H7  single    0.890  0.020  1.040

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
 A5Q  F1  C8  F   107.09  3.000
 A5Q  F1  C8  F2  106.46  3.000
 A5Q  F   C8  F2  106.70  3.000
 A5Q  F1  C8  C5  112.18  3.000
 A5Q  F   C8  C5  112.37  3.000
 A5Q  F2  C8  C5  111.66  3.000
 A5Q  H1  C7  C2  119.87  3.000
 A5Q  H1  C7  C6  119.22  3.000
 A5Q  C2  C7  C6  120.90  3.000
 A5Q  H2  C4  C3  118.77  3.000
 A5Q  H2  C4  C5  121.09  3.000
 A5Q  C3  C4  C5  120.13  3.000
 A5Q  C6  C5  C4  119.62  3.000
 A5Q  C6  C5  C8  120.56  3.000
 A5Q  C4  C5  C8  119.79  3.000
 A5Q  H3  C6  C5  121.10  3.000
 A5Q  H3  C6  C7  118.80  3.000
 A5Q  C5  C6  C7  120.10  3.000
 A5Q  H4  C3  C2  120.72  3.000
 A5Q  H4  C3  C4  118.40  3.000
 A5Q  C2  C3  C4  120.84  3.000
 A5Q  C1  C2  C3  121.64  3.000
 A5Q  C1  C2  C7  119.93  3.000
 A5Q  C3  C2  C7  118.42  3.000
 A5Q  N2  C1  C   112.76  3.000
 A5Q  N2  C1  C2  119.83  3.000
 A5Q  C   C1  C2  127.40  3.000
 A5Q  S   C   N   123.66  3.000
 A5Q  S   C   C1  107.24  3.000
 A5Q  N   C   C1  129.10  3.000
 A5Q  H7  N   H6  113.86  3.000
 A5Q  H7  N   C   119.23  3.000
 A5Q  H6  N   C   118.04  3.000
 A5Q  N1  N2  C1  116.83  3.000
 A5Q  S   N1  N2  110.68  3.000
 A5Q  N1  S   C    92.48  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
 A5Q  CONST_01  C4  C5  C6  C7    0.00   0.0  0
 A5Q  CONST_02  C4  C3  C2  C7    0.00   0.0  0
 A5Q  CONST_05  C1  C2  C3  C4  180.00   0.0  0
 A5Q  CONST_06  C2  C3  C4  C5    0.00   0.0  0
 A5Q  CONST_07  C2  C7  C6  C5    0.00   0.0  0
 A5Q  CONST_08  C3  C2  C7  C6    0.00   0.0  0
 A5Q  CONST_09  C1  C2  C7  C6  180.00   0.0  0
 A5Q  CONST_10  C3  C4  C5  C6    0.00   0.0  0
 A5Q  CONST_13  S   C   C1  C2  180.00   0.0  0
 A5Q  CONST_14  N1  N2  C1  C2  180.00   0.0  0
 A5Q  CONST_15  N1  S   C   C1    0.00   0.0  0
 A5Q  CONST_16  S   N1  N2  C1    0.00   0.0  0
 A5Q  CONST_17  N1  N2  C1  C     0.00   0.0  0
 A5Q  CONST_18  N2  N1  S   C     0.00   0.0  0
 A5Q  CONST_19  S   C   C1  N2    0.00   0.0  0
 A5Q  CONST_20  C3  C4  C5  C8  180.00   0.0  0
 A5Q  CONST_21  C7  C6  C5  C8  180.00   0.0  0
 A5Q  CONST_22  N   C   C1  C2    0.00   0.0  0
 A5Q  CONST_23  N2  C1  C   N   180.00   0.0  0
 A5Q  CONST_24  N1  S   C   N   180.00   0.0  0
 A5Q  CONST_25  H4  C3  C2  C7  180.00   0.0  0
 A5Q  CONST_26  H3  C6  C5  C4  180.00   0.0  0
 A5Q  CONST_27  H1  C7  C6  C5  180.00   0.0  0
 A5Q  CONST_28  H2  C4  C5  C6  180.00   0.0  0
 A5Q  CONST_30  H7  N   C   C1  180.00   0.0  0
 A5Q  Var_01    F2  C8  C5  C4   82.08  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
 A5Q  plan-1  C2  0.020
 A5Q  plan-1  C1  0.020
 A5Q  plan-1  C   0.020
 A5Q  plan-1  N   0.020
 A5Q  plan-1  N2  0.020
 A5Q  plan-1  N1  0.020
 A5Q  plan-1  S   0.020
 A5Q  plan-2  C8  0.020
 A5Q  plan-2  C7  0.020
 A5Q  plan-2  C4  0.020
 A5Q  plan-2  C5  0.020
 A5Q  plan-2  C6  0.020
 A5Q  plan-2  C3  0.020
 A5Q  plan-2  C2  0.020
 A5Q  plan-2  C1  0.020
 A5Q  plan-2  H2  0.020
 A5Q  plan-2  H3  0.020
 A5Q  plan-2  H4  0.020
 A5Q  plan-2  H1  0.020
 A5Q  plan-3  C   0.020
 A5Q  plan-3  N   0.020
 A5Q  plan-3  H6  0.020
 A5Q  plan-3  H7  0.020

