# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 07:35:04 2020
#   Inital geometry file: a 51 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
 WI3  WI3  4-methyl-6-(methylsulfanyl)-1,3,5-triazin-2-amine  ligand  18  10  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_WI3
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
 WI3  N5    N  NC2   0  -0.807   1.4049   2.6042   0.0578
 WI3  C2    C  CR6   0   0.572   1.0628   1.3198   0.0259
 WI3  N1    N  N     0  -0.465   2.0436   0.4081   0.0130
 WI3  C3    C  CR6   0   0.366   1.6473  -0.8531  -0.0131
 WI3  C8    C  CH3   0  -0.727   2.7020  -1.9088   0.0055
 WI3  N4    N  N     0  -0.445  -0.2466   1.0247   0.0108
 WI3  C4    C  CR6   0   0.234  -0.5099  -0.2612  -0.0160
 WI3  N3    N  N     0  -0.453   0.3783  -1.2522  -0.0303
 WI3  S1    S  S2    0   0.061  -2.1667  -0.8101  -0.0383
 WI3  C6    C  CH3   0  -0.767  -3.0957   0.7339  -0.0159
 WI3  H51N  H  HNC2  0   0.409   2.3731   2.8740   0.0480
 WI3  H52N  H  HNC2  0   0.408   0.7016   3.3219   0.0437
 WI3  H81C  H  HCH3  0   0.267   2.9819  -2.1248   1.0388
 WI3  H82C  H  HCH3  0   0.254   2.3410  -2.8322  -0.4411
 WI3  H83C  H  HCH3  0   0.255   3.5979  -1.5745  -0.5133
 WI3  H61C  H  HCH3  0   0.277  -2.8889   1.3059   0.8846
 WI3  H62C  H  HCH3  0   0.277  -2.8828   1.3366  -0.8948
 WI3  H63C  H  HCH3  0   0.282  -4.1460   0.4494  -0.0238

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
 WI3  N5  C2    aromatic  1.330  0.020  1.330
 WI3  C2  N1    aromatic  1.339  0.020  1.339
 WI3  C2  N4    aromatic  1.342  0.020  1.342
 WI3  N1  C3    aromatic  1.322  0.020  1.322
 WI3  C3  C8    aromatic  1.492  0.020  1.492
 WI3  C3  N3    aromatic  1.330  0.020  1.330
 WI3  N4  C4    aromatic  1.313  0.020  1.313
 WI3  C4  N3    aromatic  1.331  0.020  1.331
 WI3  C4  S1    single    1.746  0.020  1.746
 WI3  S1  C6    single    1.802  0.020  1.802
 WI3  N5  H51N  single    0.860  0.020  1.020
 WI3  N5  H52N  aromatic  0.860  0.020  1.020
 WI3  C8  H81C  aromatic  0.970  0.020  1.090
 WI3  C8  H82C  single    0.970  0.020  1.090
 WI3  C8  H83C  single    0.970  0.020  1.090
 WI3  C6  H61C  single    0.970  0.020  1.090
 WI3  C6  H62C  single    0.970  0.020  1.090
 WI3  C6  H63C  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
 WI3  H52N  N5  H51N  118.83  3.000
 WI3  H52N  N5  C2    120.63  3.000
 WI3  H51N  N5  C2    120.46  3.000
 WI3  N4    C2  N1    124.38  3.000
 WI3  N4    C2  N5    117.62  3.000
 WI3  N1    C2  N5    118.00  3.000
 WI3  C3    N1  C2    115.47  3.000
 WI3  N3    C3  C8    117.52  3.000
 WI3  N3    C3  N1    124.91  3.000
 WI3  C8    C3  N1    117.56  3.000
 WI3  H83C  C8  H82C  109.78  3.000
 WI3  H83C  C8  H81C  107.51  3.000
 WI3  H82C  C8  H81C  107.80  3.000
 WI3  H83C  C8  C3    111.02  3.000
 WI3  H82C  C8  C3    111.16  3.000
 WI3  H81C  C8  C3    109.44  3.000
 WI3  C4    N4  C2    114.28  3.000
 WI3  S1    C4  N3    113.53  3.000
 WI3  S1    C4  N4    119.91  3.000
 WI3  N3    C4  N4    126.56  3.000
 WI3  C4    N3  C3    114.40  3.000
 WI3  C6    S1  C4    102.69  3.000
 WI3  H63C  C6  H62C  109.16  3.000
 WI3  H63C  C6  H61C  109.10  3.000
 WI3  H62C  C6  H61C  109.94  3.000
 WI3  H63C  C6  S1    105.87  3.000
 WI3  H62C  C6  S1    111.36  3.000
 WI3  H61C  C6  S1    111.30  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
 WI3  CONST_01  N3    C3  N1  C2    0.00   0.0  0
 WI3  CONST_02  N3    C4  N4  C2    0.00   0.0  0
 WI3  CONST_03  C4    N4  C2  N1    0.00   0.0  0
 WI3  CONST_04  C4    N3  C3  N1    0.00   0.0  0
 WI3  CONST_05  N4    C2  N1  C3    0.00   0.0  0
 WI3  CONST_06  N4    C4  N3  C3    0.00   0.0  0
 WI3  CONST_07  C3    N1  C2  N5  180.00   0.0  0
 WI3  CONST_08  C4    N4  C2  N5  180.00   0.0  0
 WI3  CONST_09  C8    C3  N1  C2  180.00   0.0  0
 WI3  CONST_10  C4    N3  C3  C8  180.00   0.0  0
 WI3  CONST_11  S1    C4  N4  C2  180.00   0.0  0
 WI3  CONST_12  S1    C4  N3  C3  180.00   0.0  0
 WI3  CONST_13  H52N  N5  C2  N1  180.00   0.0  0
 WI3  CONST_15  H51N  N5  C2  N1    0.00   0.0  0
 WI3  Var_01    H61C  C6  S1  C4  -61.30  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
 WI3  plan-1  N5    0.020
 WI3  plan-1  C2    0.020
 WI3  plan-1  N1    0.020
 WI3  plan-1  C3    0.020
 WI3  plan-1  C8    0.020
 WI3  plan-1  N4    0.020
 WI3  plan-1  C4    0.020
 WI3  plan-1  N3    0.020
 WI3  plan-1  S1    0.020
 WI3  plan-2  N5    0.020
 WI3  plan-2  C2    0.020
 WI3  plan-2  H51N  0.020
 WI3  plan-2  H52N  0.020

