# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jun 10 01:02:05 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: 4-methyl-6-(methylsulfanyl)-1,3,5-triazin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CSc1nc(C)nc(N)n1
#
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
 ZZ3  ZZ3  4-methyl-6-(methylsulfanyl)-1,3,5-triazin-2-amine  ligand  18  10  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ZZ3
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
 ZZ3  N5    N  NH2   0  -0.787  -1.4110   2.5774  -0.0527
 ZZ3  C2    C  CR6   0   0.585  -1.0582   1.2933  -0.0355
 ZZ3  N4    N  N     0  -0.446   0.2511   1.0098  -0.0390
 ZZ3  N1    N  N     0  -0.463  -2.0341   0.3790  -0.0134
 ZZ3  C3    C  CR6   0   0.370  -1.6273  -0.8786   0.0118
 ZZ3  C8    C  CH3   0  -0.704  -2.6689  -1.9440   0.0086
 ZZ3  N3    N  N     0  -0.446  -0.3579  -1.2712   0.0173
 ZZ3  C4    C  CR6   0   0.238   0.5243  -0.2756  -0.0121
 ZZ3  S1    S  S2    0   0.098   2.1845  -0.8088  -0.0062
 ZZ3  C6    C  CH3   0  -0.752   3.0812   0.7542   0.0186
 ZZ3  H51N  H  HNH2  0   0.385  -0.7173   3.3010  -0.0703
 ZZ3  H52N  H  HNH2  0   0.386  -2.3785   2.8414  -0.0510
 ZZ3  H61C  H  HCH3  0   0.266   2.8653   1.3515  -0.8631
 ZZ3  H62C  H  HCH3  0   0.265   2.8510   1.3286   0.9121
 ZZ3  H63C  H  HCH3  0   0.261   4.1383   0.4956   0.0248
 ZZ3  H81C  H  HCH3  0   0.251  -2.9044  -2.2182  -1.0219
 ZZ3  H82C  H  HCH3  0   0.247  -2.3154  -2.8401   0.5128
 ZZ3  H83C  H  HCH3  0   0.246  -3.5880  -1.5990   0.4751

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
 ZZ3  N5  C2    single    1.332  0.020  1.332
 ZZ3  C2  N4    aromatic  1.340  0.020  1.340
 ZZ3  C2  N1    aromatic  1.337  0.020  1.337
 ZZ3  N4  C4    aromatic  1.314  0.020  1.314
 ZZ3  N1  C3    aromatic  1.322  0.020  1.322
 ZZ3  C3  C8    single    1.490  0.020  1.490
 ZZ3  C3  N3    aromatic  1.329  0.020  1.329
 ZZ3  N3  C4    aromatic  1.331  0.020  1.331
 ZZ3  C4  S1    single    1.744  0.020  1.744
 ZZ3  S1  C6    single    1.802  0.020  1.802
 ZZ3  N5  H51N  single    0.860  0.020  1.020
 ZZ3  N5  H52N  single    0.860  0.020  1.020
 ZZ3  C6  H61C  single    0.970  0.020  1.090
 ZZ3  C6  H62C  single    0.970  0.020  1.090
 ZZ3  C6  H63C  single    0.970  0.020  1.090
 ZZ3  C8  H81C  single    0.970  0.020  1.090
 ZZ3  C8  H82C  single    0.970  0.020  1.090
 ZZ3  C8  H83C  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
 ZZ3  H52N  N5  H51N  118.52  3.000
 ZZ3  H52N  N5  C2    120.62  3.000
 ZZ3  H51N  N5  C2    120.85  3.000
 ZZ3  N1    C2  N4    124.64  3.000
 ZZ3  N1    C2  N5    117.78  3.000
 ZZ3  N4    C2  N5    117.58  3.000
 ZZ3  C4    N4  C2    114.21  3.000
 ZZ3  C3    N1  C2    115.22  3.000
 ZZ3  N3    C3  C8    117.17  3.000
 ZZ3  N3    C3  N1    125.11  3.000
 ZZ3  C8    C3  N1    117.72  3.000
 ZZ3  H83C  C8  H82C  109.72  3.000
 ZZ3  H83C  C8  H81C  107.60  3.000
 ZZ3  H82C  C8  H81C  107.51  3.000
 ZZ3  H83C  C8  C3    111.30  3.000
 ZZ3  H82C  C8  C3    111.16  3.000
 ZZ3  H81C  C8  C3    109.41  3.000
 ZZ3  C4    N3  C3    114.34  3.000
 ZZ3  S1    C4  N3    113.72  3.000
 ZZ3  S1    C4  N4    119.80  3.000
 ZZ3  N3    C4  N4    126.47  3.000
 ZZ3  C6    S1  C4    102.04  3.000
 ZZ3  H63C  C6  H62C  109.07  3.000
 ZZ3  H63C  C6  H61C  109.16  3.000
 ZZ3  H62C  C6  H61C  109.54  3.000
 ZZ3  H63C  C6  S1    106.10  3.000
 ZZ3  H62C  C6  S1    111.36  3.000
 ZZ3  H61C  C6  S1    111.51  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
 ZZ3  CONST_01  N3    C4  N4  C2    0.00   0.0  0
 ZZ3  CONST_02  N3    C3  N1  C2    0.00   0.0  0
 ZZ3  CONST_03  C3    N1  C2  N4    0.00   0.0  0
 ZZ3  CONST_04  C3    N3  C4  N4    0.00   0.0  0
 ZZ3  CONST_05  C4    N4  C2  N1    0.00   0.0  0
 ZZ3  CONST_06  C4    N3  C3  N1    0.00   0.0  0
 ZZ3  CONST_07  C4    N4  C2  N5  180.00   0.0  0
 ZZ3  CONST_08  C3    N1  C2  N5  180.00   0.0  0
 ZZ3  CONST_09  S1    C4  N4  C2  180.00   0.0  0
 ZZ3  CONST_10  C8    C3  N1  C2  180.00   0.0  0
 ZZ3  CONST_11  S1    C4  N3  C3  180.00   0.0  0
 ZZ3  CONST_12  C4    N3  C3  C8  180.00   0.0  0
 ZZ3  CONST_13  H51N  N5  C2  N4    0.00   0.0  0
 ZZ3  CONST_14  H52N  N5  C2  N4  180.00   0.0  0
 ZZ3  Var_01    H81C  C8  C3  N1   89.99  30.0  2
 ZZ3  Var_02    H61C  C6  S1  C4  -61.34  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
 ZZ3  plan-1  N5    0.020
 ZZ3  plan-1  C2    0.020
 ZZ3  plan-1  N4    0.020
 ZZ3  plan-1  N1    0.020
 ZZ3  plan-1  C3    0.020
 ZZ3  plan-1  C8    0.020
 ZZ3  plan-1  N3    0.020
 ZZ3  plan-1  C4    0.020
 ZZ3  plan-1  S1    0.020
 ZZ3  plan-2  N5    0.020
 ZZ3  plan-2  C2    0.020
 ZZ3  plan-2  H51N  0.020
 ZZ3  plan-2  H52N  0.020

