# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 12:25:56 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 4-(5-amino-1,3,4-thiadiazol-2-yl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1sc(nn1)c2ccc(O)cc2
#
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
 GVY  GVY  4-(5-amino-1,3,4-thiadiazol-2-yl)phenol  ligand  20  13  .  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_GVY
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
 GVY  N1  N  N     0  -0.270   1.4116   1.4026  -0.0580
 GVY  N3  N  NH2   0  -0.822   4.4843  -0.2593   0.0500
 GVY  C4  C  CR16  0  -0.365  -2.8511   1.0967   0.1163
 GVY  C5  C  CR16  0  -0.265  -1.4759   1.2279   0.0984
 GVY  C6  C  CR6   0   0.083  -0.6467   0.1056   0.0436
 GVY  C7  C  CR5   0   0.028   0.8009   0.2703   0.0160
 GVY  C8  C  CR5   0   0.295   3.1849   0.0931  -0.0058
 GVY  C1  C  CR16  0  -0.309  -1.2448  -1.1547   0.0088
 GVY  C2  C  CR16  0  -0.320  -2.6197  -1.2973   0.0265
 GVY  C3  C  CR6   0   0.355  -3.4361  -0.1694   0.0787
 GVY  N2  N  N     0  -0.302   2.7564   1.3192  -0.0739
 GVY  S1  S  S2    0   0.147   1.9076  -1.0800   0.0861
 GVY  O1  O  OH1   0  -0.623  -4.7656  -0.3567   0.0907
 GVY  H1  H  HNH2  0   0.406   5.1464   0.4507  -0.2217
 GVY  H2  H  HNH2  0   0.411   4.7469  -1.1945  -0.2117
 GVY  H4  H  HCR6  0   0.264  -1.0410   2.2179   0.1301
 GVY  H5  H  HCR6  0   0.257  -0.6395  -2.0526  -0.0391
 GVY  H6  H  HCR6  0   0.272  -3.0636  -2.2842  -0.0031
 GVY  H7  H  HOH1  0   0.478  -5.2286   0.4884   0.1217
 GVY  H3  H  HCR6  0   0.279  -3.4723   1.9839   0.1611

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
 GVY  O1  C3  single    1.343  0.020  1.343
 GVY  C2  C3  aromatic  1.393  0.020  1.393
 GVY  C2  C1  aromatic  1.382  0.020  1.382
 GVY  C3  C4  aromatic  1.395  0.020  1.395
 GVY  C1  C6  aromatic  1.395  0.020  1.395
 GVY  C4  C5  aromatic  1.382  0.020  1.382
 GVY  C6  C5  aromatic  1.396  0.020  1.396
 GVY  C6  C7  single    1.457  0.020  1.457
 GVY  N1  C7  aromatic  1.289  0.020  1.289
 GVY  N1  N2  aromatic  1.348  0.020  1.348
 GVY  C7  S1  aromatic  1.747  0.020  1.747
 GVY  N2  C8  aromatic  1.301  0.020  1.301
 GVY  S1  C8  aromatic  1.737  0.020  1.737
 GVY  C8  N3  single    1.347  0.020  1.347
 GVY  N3  H1  single    0.890  0.020  1.040
 GVY  N3  H2  single    0.890  0.020  1.040
 GVY  C4  H3  single    0.930  0.020  1.080
 GVY  C5  H4  single    0.930  0.020  1.080
 GVY  C1  H5  single    0.930  0.020  1.080
 GVY  C2  H6  single    0.930  0.020  1.080
 GVY  O1  H7  single    0.850  0.020  0.980

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
 GVY  N2  N1  C7  114.79  3.000
 GVY  H2  N3  H1  114.40  3.000
 GVY  H2  N3  C8  118.95  3.000
 GVY  H1  N3  C8  115.98  3.000
 GVY  H3  C4  C3  120.24  3.000
 GVY  H3  C4  C5  119.55  3.000
 GVY  C3  C4  C5  120.21  3.000
 GVY  H4  C5  C6  119.86  3.000
 GVY  H4  C5  C4  119.12  3.000
 GVY  C6  C5  C4  121.01  3.000
 GVY  C1  C6  C7  121.83  3.000
 GVY  C7  C6  C5  119.98  3.000
 GVY  C1  C6  C5  118.18  3.000
 GVY  S1  C7  C6  122.76  3.000
 GVY  S1  C7  N1  112.41  3.000
 GVY  C6  C7  N1  124.83  3.000
 GVY  S1  C8  N2  113.40  3.000
 GVY  S1  C8  N3  122.04  3.000
 GVY  N2  C8  N3  124.50  3.000
 GVY  H5  C1  C2  118.07  3.000
 GVY  H5  C1  C6  120.65  3.000
 GVY  C2  C1  C6  121.27  3.000
 GVY  H6  C2  C3  119.92  3.000
 GVY  H6  C2  C1  120.10  3.000
 GVY  C3  C2  C1  119.98  3.000
 GVY  O1  C3  C2  117.88  3.000
 GVY  C2  C3  C4  119.34  3.000
 GVY  O1  C3  C4  122.79  3.000
 GVY  C8  N2  N1  112.74  3.000
 GVY  C8  S1  C7   86.66  3.000
 GVY  H7  O1  C3  110.70  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
 GVY  CONST_01  C1  C6  C7  N1  180.00  0.0  0
 GVY  CONST_02  C5  C6  C7  N1    0.00  0.0  0
 GVY  CONST_03  C8  S1  C7  N1    0.00  0.0  0
 GVY  CONST_04  S1  C8  N2  N1    0.00  0.0  0
 GVY  CONST_05  C1  C2  C3  C4    0.00  0.0  0
 GVY  CONST_06  C1  C6  C5  C4    0.00  0.0  0
 GVY  CONST_07  C7  C6  C5  C4  180.00  0.0  0
 GVY  CONST_08  C2  C3  C4  C5    0.00  0.0  0
 GVY  CONST_09  C2  C1  C6  C5    0.00  0.0  0
 GVY  CONST_10  S1  C7  C6  C5  180.00  0.0  0
 GVY  CONST_11  C3  C2  C1  C6    0.00  0.0  0
 GVY  CONST_12  C3  C4  C5  C6    0.00  0.0  0
 GVY  CONST_13  N2  N1  C7  C6  180.00  0.0  0
 GVY  CONST_14  C8  S1  C7  C6  180.00  0.0  0
 GVY  CONST_15  C2  C1  C6  C7  180.00  0.0  0
 GVY  CONST_16  C8  N2  N1  C7    0.00  0.0  0
 GVY  CONST_17  N2  C8  S1  C7    0.00  0.0  0
 GVY  CONST_18  S1  C7  C6  C1    0.00  0.0  0
 GVY  CONST_19  S1  C7  N1  N2    0.00  0.0  0
 GVY  CONST_20  N3  C8  N2  N1  180.00  0.0  0
 GVY  CONST_21  C7  S1  C8  N3  180.00  0.0  0
 GVY  CONST_22  O1  C3  C4  C5  180.00  0.0  0
 GVY  CONST_23  O1  C3  C2  C1  180.00  0.0  0
 GVY  CONST_24  H6  C2  C3  C4  180.00  0.0  0
 GVY  CONST_25  H5  C1  C6  C5  180.00  0.0  0
 GVY  CONST_26  H3  C4  C5  C6  180.00  0.0  0
 GVY  CONST_27  H4  C5  C6  C7    0.00  0.0  0

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
 GVY  plan-1  N1  0.020
 GVY  plan-1  N3  0.020
 GVY  plan-1  C6  0.020
 GVY  plan-1  C7  0.020
 GVY  plan-1  C8  0.020
 GVY  plan-1  N2  0.020
 GVY  plan-1  S1  0.020
 GVY  plan-2  C4  0.020
 GVY  plan-2  C5  0.020
 GVY  plan-2  C6  0.020
 GVY  plan-2  C7  0.020
 GVY  plan-2  C1  0.020
 GVY  plan-2  C2  0.020
 GVY  plan-2  C3  0.020
 GVY  plan-2  O1  0.020
 GVY  plan-2  H4  0.020
 GVY  plan-2  H5  0.020
 GVY  plan-2  H6  0.020
 GVY  plan-2  H3  0.020
 GVY  plan-3  N3  0.020
 GVY  plan-3  C8  0.020
 GVY  plan-3  H1  0.020
 GVY  plan-3  H2  0.020

