# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 01:30:05 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: N-tert-butyl-N'-ethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNc1nc(NC(C)(C)C)nc(SC)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
 MST  MST  N-tert-butyl-N'-ethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine  ligand  35  16  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MST
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
 MST  N1    N  N     0  -0.474   0.4161  -0.0143   1.6305
 MST  C2    C  CR6   0   0.245   1.1343  -0.0013   0.5272
 MST  S7    S  S2    0   0.053   2.8810   0.0177   0.6489
 MST  C8    C  CH3   0  -0.737   3.1412   0.0108   2.4327
 MST  N3    N  N     0  -0.479   0.6915  -0.0007  -0.7162
 MST  C4    C  CR6   0   0.616  -0.6441  -0.0119  -0.8219
 MST  N9    N  NH1   0  -0.660  -1.2018  -0.0104  -2.0388
 MST  C10   C  CT    0   0.093  -0.5388  -0.0080  -3.3448
 MST  C11   C  CH3   0  -0.652  -1.6616  -0.0115  -4.3809
 MST  C12   C  CH3   0  -0.626   0.3069   1.2531  -3.5288
 MST  C13   C  CH3   0  -0.636   0.3157  -1.2633  -3.5291
 MST  N5    N  N     0  -0.504  -1.4872  -0.0240   0.2137
 MST  C6    C  CR6   0   0.612  -0.9081  -0.0250   1.4084
 MST  N14   N  NH1   0  -0.647  -1.7055  -0.0372   2.4844
 MST  C15   C  CH2   0  -0.240  -1.2285  -0.0448   3.8493
 MST  C16   C  CH3   0  -0.691  -2.3964  -0.0158   4.8161
 MST  H83   H  HCH3  0   0.262   4.2190   0.0292   2.5798
 MST  H82   H  HCH3  0   0.264   2.7015   0.8877   2.8995
 MST  H81   H  HCH3  0   0.264   2.7335  -0.8870   2.8887
 MST  H9    H  HNH1  0   0.373  -2.2083  -0.0251  -2.0300
 MST  H113  H  HCH3  0   0.232  -1.2443  -0.0079  -5.3870
 MST  H112  H  HCH3  0   0.228  -2.2901  -0.8990  -4.2869
 MST  H111  H  HCH3  0   0.228  -2.2981   0.8699  -4.2835
 MST  H123  H  HCH3  0   0.215  -0.3065   2.1493  -3.4223
 MST  H122  H  HCH3  0   0.251   1.1183   1.3002  -2.8055
 MST  H121  H  HCH3  0   0.212   0.7433   1.2673  -4.5289
 MST  H133  H  HCH3  0   0.218  -0.2912  -2.1638  -3.4218
 MST  H132  H  HCH3  0   0.212   0.7513  -1.2751  -4.5297
 MST  H131  H  HCH3  0   0.253   1.1282  -1.3045  -2.8066
 MST  H14   H  HNH1  0   0.370  -2.6952  -0.0478   2.3064
 MST  H152  H  HCH2  0   0.227  -0.5771   0.8150   4.0204
 MST  H151  H  HCH2  0   0.225  -0.6172  -0.9327   4.0282
 MST  H163  H  HCH3  0   0.240  -2.0323  -0.0212   5.8420
 MST  H162  H  HCH3  0   0.225  -3.0037   0.8812   4.6869
 MST  H161  H  HCH3  0   0.224  -3.0426  -0.8862   4.6925

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
 MST  N1   C2    aromatic  1.317  0.020  1.317
 MST  N1   C6    aromatic  1.343  0.020  1.343
 MST  C2   S7    single    1.751  0.020  1.751
 MST  C2   N3    aromatic  1.320  0.020  1.320
 MST  S7   C8    single    1.803  0.020  1.803
 MST  C8   H83   single    0.970  0.020  1.090
 MST  C8   H82   single    0.970  0.020  1.090
 MST  C8   H81   single    0.970  0.020  1.090
 MST  N3   C4    aromatic  1.340  0.020  1.340
 MST  C4   N9    single    1.339  0.020  1.339
 MST  C4   N5    aromatic  1.335  0.020  1.335
 MST  N9   C10   single    1.465  0.020  1.465
 MST  N9   H9    single    0.860  0.020  1.020
 MST  C10  C11   single    1.528  0.020  1.528
 MST  C10  C12   single    1.529  0.020  1.529
 MST  C10  C13   single    1.530  0.020  1.530
 MST  C11  H113  single    0.970  0.020  1.090
 MST  C11  H112  single    0.970  0.020  1.090
 MST  C11  H111  single    0.970  0.020  1.090
 MST  C12  H123  single    0.970  0.020  1.090
 MST  C12  H122  single    0.970  0.020  1.090
 MST  C12  H121  single    0.970  0.020  1.090
 MST  C13  H133  single    0.970  0.020  1.090
 MST  C13  H132  single    0.970  0.020  1.090
 MST  C13  H131  single    0.970  0.020  1.090
 MST  N5   C6    aromatic  1.328  0.020  1.328
 MST  C6   N14   single    1.339  0.020  1.339
 MST  N14  C15   single    1.446  0.020  1.446
 MST  N14  H14   single    0.860  0.020  1.020
 MST  C15  C16   single    1.516  0.020  1.516
 MST  C15  H152  single    0.970  0.020  1.090
 MST  C15  H151  single    0.970  0.020  1.090
 MST  C16  H163  single    0.970  0.020  1.090
 MST  C16  H162  single    0.970  0.020  1.090
 MST  C16  H161  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
 MST  C6    N1   C2    113.54  3.000
 MST  N3    C2   S7    113.59  3.000
 MST  N3    C2   N1    127.33  3.000
 MST  S7    C2   N1    119.08  3.000
 MST  C8    S7   C2    102.28  3.000
 MST  H81   C8   H82   109.56  3.000
 MST  H81   C8   H83   109.21  3.000
 MST  H82   C8   H83   109.22  3.000
 MST  H81   C8   S7    111.36  3.000
 MST  H82   C8   S7    111.33  3.000
 MST  H83   C8   S7    106.06  3.000
 MST  C4    N3   C2    114.13  3.000
 MST  N5    C4   N9    116.23  3.000
 MST  N5    C4   N3    124.63  3.000
 MST  N9    C4   N3    119.14  3.000
 MST  H9    N9   C10   117.42  3.000
 MST  H9    N9   C4    114.11  3.000
 MST  C10   N9   C4    128.47  3.000
 MST  C13   C10  C12   110.69  3.000
 MST  C13   C10  C11   109.09  3.000
 MST  C12   C10  C11   109.06  3.000
 MST  C13   C10  N9    111.04  3.000
 MST  C12   C10  N9    111.03  3.000
 MST  C11   C10  N9    105.78  3.000
 MST  H111  C11  H112  108.24  3.000
 MST  H111  C11  H113  107.64  3.000
 MST  H112  C11  H113  107.63  3.000
 MST  H111  C11  C10   111.49  3.000
 MST  H112  C11  C10   111.51  3.000
 MST  H113  C11  C10   110.17  3.000
 MST  H121  C12  H122  108.09  3.000
 MST  H121  C12  H123  107.67  3.000
 MST  H122  C12  H123  108.58  3.000
 MST  H121  C12  C10   110.01  3.000
 MST  H122  C12  C10   111.59  3.000
 MST  H123  C12  C10   110.77  3.000
 MST  H131  C13  H132  108.08  3.000
 MST  H131  C13  H133  108.59  3.000
 MST  H132  C13  H133  107.65  3.000
 MST  H131  C13  C10   111.61  3.000
 MST  H132  C13  C10   110.02  3.000
 MST  H133  C13  C10   110.77  3.000
 MST  C6    N5   C4    114.99  3.000
 MST  N14   C6   N5    117.60  3.000
 MST  N14   C6   N1    117.02  3.000
 MST  N5    C6   N1    125.38  3.000
 MST  H14   N14  C15   119.45  3.000
 MST  H14   N14  C6    116.35  3.000
 MST  C15   N14  C6    124.20  3.000
 MST  H151  C15  H152  106.28  3.000
 MST  H151  C15  C16   110.00  3.000
 MST  H152  C15  C16   110.15  3.000
 MST  H151  C15  N14   110.08  3.000
 MST  H152  C15  N14   109.91  3.000
 MST  C16   C15  N14   110.34  3.000
 MST  H161  C16  H162  108.23  3.000
 MST  H161  C16  H163  107.51  3.000
 MST  H162  C16  H163  107.57  3.000
 MST  H161  C16  C15   111.63  3.000
 MST  H162  C16  C15   111.65  3.000
 MST  H163  C16  C15   110.06  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
 MST  CONST_01  C4    N3   C2   N1      0.00   0.0  0
 MST  CONST_02  C4    N5   C6   N1      0.00   0.0  0
 MST  CONST_03  N5    C6   N1   C2      0.00   0.0  0
 MST  CONST_04  N5    C4   N3   C2      0.00   0.0  0
 MST  CONST_05  C6    N1   C2   N3      0.00   0.0  0
 MST  CONST_06  C6    N5   C4   N3      0.00   0.0  0
 MST  CONST_07  N14   C6   N1   C2    180.00   0.0  0
 MST  CONST_08  N9    C4   N3   C2    180.00   0.0  0
 MST  CONST_09  C6    N1   C2   S7    180.00   0.0  0
 MST  CONST_10  C4    N3   C2   S7    180.00   0.0  0
 MST  CONST_11  N14   C6   N5   C4    180.00   0.0  0
 MST  CONST_12  C6    N5   C4   N9    180.00   0.0  0
 MST  CONST_13  C15   N14  C6   N1      0.00   0.0  0
 MST  CONST_14  C10   N9   C4   N3      0.00   0.0  0
 MST  CONST_15  N5    C4   N9   C10   180.00   0.0  0
 MST  CONST_16  C15   N14  C6   N5    180.00   0.0  0
 MST  CONST_17  H14   N14  C6   N1    180.00   0.0  0
 MST  CONST_18  H9    N9   C4   N3    180.00   0.0  0
 MST  Var_01    N3    C2   S7   C8   -179.94  30.0  2
 MST  Var_02    C11   C10  N9   C4    179.83  30.0  3
 MST  Var_03    C16   C15  N14  C6    178.29  30.0  3
 MST  Var_04    H83   C8   S7   C2   -179.61  30.0  3
 MST  Var_05    H113  C11  C10  N9    179.88  30.0  3
 MST  Var_06    H123  C12  C10  N9    -57.61  30.0  3
 MST  Var_07    H133  C13  C10  N9     57.56  30.0  3
 MST  Var_08    H163  C16  C15  N14  -179.97  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
 MST  plan-1  N1   0.020
 MST  plan-1  C2   0.020
 MST  plan-1  S7   0.020
 MST  plan-1  N3   0.020
 MST  plan-1  C4   0.020
 MST  plan-1  N9   0.020
 MST  plan-1  N5   0.020
 MST  plan-1  C6   0.020
 MST  plan-1  N14  0.020
 MST  plan-2  C4   0.020
 MST  plan-2  N9   0.020
 MST  plan-2  C10  0.020
 MST  plan-2  H9   0.020
 MST  plan-3  C6   0.020
 MST  plan-3  N14  0.020
 MST  plan-3  C15  0.020
 MST  plan-3  H14  0.020

