# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 06:15:22 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: N-(3-fluorophenyl)-5-methyl-1,3,4-thiadiazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1sc(Nc2cccc(F)c2)nn1
#
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
 GQS  GQS  N-(3-fluorophenyl)-5-methyl-1,3,4-thiadiazol-2-amine  ligand  22  14  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GQS
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
 GQS  N1  N  N     0  -0.223   2.4555  -1.4722  -0.0866
 GQS  N3  N  NH1   0  -0.760   0.0224   1.0529   0.1581
 GQS  C4  C  CR6   0   0.388  -1.3091   0.6581   0.1032
 GQS  C5  C  CR16  0  -0.360  -2.2720   1.6714   0.1805
 GQS  C6  C  CR16  0  -0.232  -3.6172   1.3583   0.1360
 GQS  C7  C  CR16  0  -0.433  -4.0463   0.0416   0.0145
 GQS  C8  C  CR6   0   0.563  -3.0746  -0.9337  -0.0592
 GQS  C1  C  CH3   0  -0.709   4.8270  -0.8282   0.0206
 GQS  C2  C  CR5   0   0.079   3.3651  -0.5716   0.0284
 GQS  C3  C  CR5   0   0.336   1.1402   0.2903   0.0921
 GQS  C9  C  CR16  0  -0.486  -1.7182  -0.6694  -0.0197
 GQS  F1  F  F     0  -0.318  -3.4550  -2.2169  -0.1747
 GQS  N2  N  N     0  -0.333   1.1895  -0.9973  -0.0515
 GQS  S1  S  S2    0   0.163   2.7098   1.0317   0.1998
 GQS  H2  H  HCR6  0   0.275  -1.9618   2.7046   0.2764
 GQS  H3  H  HCR6  0   0.274  -4.3480   2.1531   0.1968
 GQS  H4  H  HCR6  0   0.279  -5.0971  -0.2114  -0.0217
 GQS  H5  H  HCH3  0   0.273   5.2850  -0.5303   0.9639
 GQS  H6  H  HCH3  0   0.270   5.0057  -1.8901  -0.1331
 GQS  H7  H  HCH3  0   0.252   5.3199  -0.2729  -0.7772
 GQS  H9  H  HCR6  0   0.303  -1.0043  -1.4756  -0.0809
 GQS  H1  H  HNH1  0   0.401   0.1658   2.0455   0.2611

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
 GQS  C1  C2  single    1.484  0.020  1.484
 GQS  C2  S1  aromatic  1.740  0.020  1.740
 GQS  C2  N1  aromatic  1.285  0.020  1.285
 GQS  S1  C3  aromatic  1.739  0.020  1.739
 GQS  N1  N2  aromatic  1.353  0.020  1.353
 GQS  C3  N2  aromatic  1.297  0.020  1.297
 GQS  C3  N3  single    1.355  0.020  1.355
 GQS  N3  C4  single    1.390  0.020  1.390
 GQS  C9  C4  aromatic  1.395  0.020  1.395
 GQS  C9  C8  aromatic  1.382  0.020  1.382
 GQS  C4  C5  aromatic  1.400  0.020  1.400
 GQS  F1  C8  single    1.343  0.020  1.343
 GQS  C8  C7  aromatic  1.379  0.020  1.379
 GQS  C5  C6  aromatic  1.382  0.020  1.382
 GQS  C7  C6  aromatic  1.390  0.020  1.390
 GQS  C5  H2  single    0.930  0.020  1.080
 GQS  C6  H3  single    0.930  0.020  1.080
 GQS  C7  H4  single    0.930  0.020  1.080
 GQS  C1  H5  single    0.970  0.020  1.090
 GQS  C1  H6  single    0.970  0.020  1.090
 GQS  C1  H7  single    0.970  0.020  1.090
 GQS  C9  H9  single    0.930  0.020  1.080
 GQS  N3  H1  single    0.860  0.020  1.020

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
 GQS  N2  N1  C2  114.47  3.000
 GQS  H1  N3  C3  116.22  3.000
 GQS  H1  N3  C4  114.83  3.000
 GQS  C3  N3  C4  128.95  3.000
 GQS  C9  C4  C5  119.48  3.000
 GQS  C5  C4  N3  116.81  3.000
 GQS  C9  C4  N3  123.71  3.000
 GQS  H2  C5  C6  119.86  3.000
 GQS  H2  C5  C4  119.90  3.000
 GQS  C6  C5  C4  120.25  3.000
 GQS  H3  C6  C7  119.50  3.000
 GQS  H3  C6  C5  119.31  3.000
 GQS  C7  C6  C5  121.19  3.000
 GQS  H4  C7  C8  121.17  3.000
 GQS  H4  C7  C6  121.63  3.000
 GQS  C8  C7  C6  117.20  3.000
 GQS  F1  C8  C9  117.57  3.000
 GQS  F1  C8  C7  118.73  3.000
 GQS  C9  C8  C7  123.70  3.000
 GQS  H7  C1  H6  108.64  3.000
 GQS  H7  C1  H5  107.71  3.000
 GQS  H6  C1  H5  108.66  3.000
 GQS  H7  C1  C2  111.18  3.000
 GQS  H6  C1  C2  109.35  3.000
 GQS  H5  C1  C2  111.22  3.000
 GQS  S1  C2  C1  122.04  3.000
 GQS  S1  C2  N1  112.82  3.000
 GQS  C1  C2  N1  125.14  3.000
 GQS  S1  C3  N2  113.32  3.000
 GQS  N2  C3  N3  126.57  3.000
 GQS  S1  C3  N3  120.11  3.000
 GQS  H9  C9  C8  120.33  3.000
 GQS  H9  C9  C4  121.49  3.000
 GQS  C8  C9  C4  118.18  3.000
 GQS  C3  N2  N1  112.77  3.000
 GQS  C3  S1  C2   86.62  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
 GQS  CONST_01  C3  S1  C2  N1     0.00   0.0  0
 GQS  CONST_02  S1  C3  N2  N1     0.00   0.0  0
 GQS  CONST_03  C7  C8  C9  C4     0.00   0.0  0
 GQS  CONST_04  C7  C6  C5  C4     0.00   0.0  0
 GQS  CONST_05  C8  C9  C4  C5     0.00   0.0  0
 GQS  CONST_06  C8  C7  C6  C5     0.00   0.0  0
 GQS  CONST_07  C9  C4  C5  C6     0.00   0.0  0
 GQS  CONST_08  C9  C8  C7  C6     0.00   0.0  0
 GQS  CONST_09  N2  C3  S1  C2     0.00   0.0  0
 GQS  CONST_10  C3  N2  N1  C2     0.00   0.0  0
 GQS  CONST_11  S1  C2  N1  N2     0.00   0.0  0
 GQS  CONST_12  N3  C3  N2  N1   180.00   0.0  0
 GQS  CONST_13  C2  S1  C3  N3   180.00   0.0  0
 GQS  CONST_14  C8  C9  C4  N3   180.00   0.0  0
 GQS  CONST_15  C6  C5  C4  N3   180.00   0.0  0
 GQS  CONST_16  F1  C8  C9  C4   180.00   0.0  0
 GQS  CONST_17  F1  C8  C7  C6   180.00   0.0  0
 GQS  CONST_18  C3  S1  C2  C1   180.00   0.0  0
 GQS  CONST_19  N2  N1  C2  C1   180.00   0.0  0
 GQS  CONST_20  H3  C6  C5  C4   180.00   0.0  0
 GQS  CONST_21  H9  C9  C4  C5   180.00   0.0  0
 GQS  CONST_22  H4  C7  C6  C5   180.00   0.0  0
 GQS  CONST_23  H2  C5  C6  C7   180.00   0.0  0
 GQS  Var_01    S1  C3  N3  C4  -179.44  30.0  2
 GQS  Var_02    C3  N3  C4  C5  -179.27  30.0  3
 GQS  Var_03    H5  C1  C2  N1  -118.00  30.0  2

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
 GQS  plan-1  N1  0.020
 GQS  plan-1  N3  0.020
 GQS  plan-1  C1  0.020
 GQS  plan-1  C2  0.020
 GQS  plan-1  C3  0.020
 GQS  plan-1  N2  0.020
 GQS  plan-1  S1  0.020
 GQS  plan-2  N3  0.020
 GQS  plan-2  C4  0.020
 GQS  plan-2  C5  0.020
 GQS  plan-2  C6  0.020
 GQS  plan-2  C7  0.020
 GQS  plan-2  C8  0.020
 GQS  plan-2  C9  0.020
 GQS  plan-2  F1  0.020
 GQS  plan-2  H2  0.020
 GQS  plan-2  H3  0.020
 GQS  plan-2  H4  0.020
 GQS  plan-2  H9  0.020

