# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 07:16:09 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: 4-(ethylsulfanyl)-6-methyl-1,3,5-triazin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCSc1nc(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
 B2J  B2J  4-(ethylsulfanyl)-6-methyl-1,3,5-triazin-2-amine  ligand  21  11  .  2022-07-24  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_B2J
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
 B2J  C1    C  CH3   0  -0.669   4.2027   0.1851  -0.0204
 B2J  C2    C  CH2   0  -0.543   2.7386   0.5918  -0.0085
 B2J  S3    S  S2    0   0.054   1.7238  -0.9139  -0.0358
 B2J  C4    C  CR6   0   0.244   0.0916  -0.2971  -0.0266
 B2J  N5    N  N     0  -0.446  -0.1189   0.9995  -0.0117
 B2J  N6    N  N     0  -0.455  -0.8383  -1.2493  -0.0394
 B2J  C7    C  CR6   0   0.365  -2.0895  -0.7971  -0.0335
 B2J  C8    C  CH3   0  -0.727  -3.1856  -1.8096  -0.0115
 B2J  N9    N  N     0  -0.466  -2.4332   0.4796  -0.0203
 B2J  C10   C  CR6   0   0.573  -1.4144   1.3492  -0.0083
 B2J  N11   N  NH2   0  -0.807  -1.7021   2.6472   0.0067
 B2J  H1    H  HCH3  0   0.253   4.8246   1.0795  -0.0035
 B2J  H1A   H  HCH3  0   0.239   4.4630  -0.4170   0.8500
 B2J  H1B   H  HCH3  0   0.239   4.4582  -0.3803  -0.9165
 B2J  H2    H  HCH2  0   0.277   2.4985   1.1646   0.8858
 B2J  H2A   H  HCH2  0   0.277   2.4946   1.2000  -0.8779
 B2J  H8    H  HCH3  0   0.267  -3.4462  -2.0396   1.0240
 B2J  H8A   H  HCH3  0   0.255  -4.0804  -1.4299  -0.4995
 B2J  H8B   H  HCH3  0   0.254  -2.8714  -2.7361  -0.4865
 B2J  HN11  H  HNH2  0   0.408  -0.9682   3.3337   0.0092
 B2J  HN1A  H  HNH2  0   0.409  -2.6579   2.9585   0.0030

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
 B2J  C1   C2    single    1.520  0.020  1.520
 B2J  C2   S3    single    1.816  0.020  1.816
 B2J  S3   C4    single    1.745  0.020  1.745
 B2J  C4   N5    aromatic  1.314  0.020  1.314
 B2J  C4   N6    aromatic  1.331  0.020  1.331
 B2J  N5   C10   aromatic  1.342  0.020  1.342
 B2J  N6   C7    aromatic  1.330  0.020  1.330
 B2J  C7   C8    single    1.492  0.020  1.492
 B2J  C7   N9    aromatic  1.322  0.020  1.322
 B2J  N9   C10   aromatic  1.340  0.020  1.340
 B2J  C10  N11   single    1.330  0.020  1.330
 B2J  C1   H1    single    0.970  0.020  1.090
 B2J  C1   H1A   single    0.970  0.020  1.090
 B2J  C1   H1B   single    0.970  0.020  1.090
 B2J  C2   H2    single    0.970  0.020  1.090
 B2J  C2   H2A   single    0.970  0.020  1.090
 B2J  C8   H8    single    0.970  0.020  1.090
 B2J  C8   H8A   single    0.970  0.020  1.090
 B2J  C8   H8B   single    0.970  0.020  1.090
 B2J  N11  HN11  single    0.860  0.020  1.020
 B2J  N11  HN1A  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
 B2J  H1B   C1   H1A   108.30  3.000
 B2J  H1B   C1   H1    107.74  3.000
 B2J  H1A   C1   H1    107.75  3.000
 B2J  H1B   C1   C2    111.79  3.000
 B2J  H1A   C1   C2    111.82  3.000
 B2J  H1    C1   C2    109.27  3.000
 B2J  H2A   C2   H2    108.22  3.000
 B2J  H2A   C2   S3    109.02  3.000
 B2J  H2    C2   S3    108.99  3.000
 B2J  H2A   C2   C1    111.05  3.000
 B2J  H2    C2   C1    111.08  3.000
 B2J  S3    C2   C1    108.44  3.000
 B2J  C4    S3   C2    103.27  3.000
 B2J  N6    C4   N5    126.46  3.000
 B2J  N6    C4   S3    113.62  3.000
 B2J  N5    C4   S3    119.93  3.000
 B2J  C10   N5   C4    114.33  3.000
 B2J  C7    N6   C4    114.45  3.000
 B2J  N9    C7   C8    117.65  3.000
 B2J  N9    C7   N6    124.93  3.000
 B2J  C8    C7   N6    117.40  3.000
 B2J  H8B   C8   H8A   109.82  3.000
 B2J  H8B   C8   H8    107.67  3.000
 B2J  H8A   C8   H8    107.61  3.000
 B2J  H8B   C8   C7    111.06  3.000
 B2J  H8A   C8   C7    111.15  3.000
 B2J  H8    C8   C7    109.40  3.000
 B2J  C10   N9   C7    115.42  3.000
 B2J  N11   C10  N9    117.99  3.000
 B2J  N11   C10  N5    117.60  3.000
 B2J  N9    C10  N5    124.41  3.000
 B2J  HN1A  N11  HN11  118.88  3.000
 B2J  HN1A  N11  C10   120.53  3.000
 B2J  HN11  N11  C10   120.59  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
 B2J  CONST_01  N9    C10  N5   C4     0.00   0.0  0
 B2J  CONST_02  N9    C7   N6   C4     0.00   0.0  0
 B2J  CONST_03  C7    N6   C4   N5     0.00   0.0  0
 B2J  CONST_04  C7    N9   C10  N5     0.00   0.0  0
 B2J  CONST_05  C10   N5   C4   N6     0.00   0.0  0
 B2J  CONST_06  C10   N9   C7   N6     0.00   0.0  0
 B2J  CONST_07  C10   N5   C4   S3   180.00   0.0  0
 B2J  CONST_08  C7    N6   C4   S3   180.00   0.0  0
 B2J  CONST_09  N11   C10  N5   C4   180.00   0.0  0
 B2J  CONST_10  C8    C7   N6   C4   180.00   0.0  0
 B2J  CONST_11  N11   C10  N9   C7   180.00   0.0  0
 B2J  CONST_12  C10   N9   C7   C8   180.00   0.0  0
 B2J  CONST_13  HN11  N11  C10  N5     0.00   0.0  0
 B2J  CONST_14  HN1A  N11  C10  N5   180.00   0.0  0
 B2J  Var_01    N5    C4   S3   C2     0.39  30.0  2
 B2J  Var_02    H8    C8   C7   N6    90.28  30.0  2
 B2J  Var_03    H2    C2   S3   C4    59.20  30.0  1
 B2J  Var_04    H1    C1   C2   S3  -179.96  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
 B2J  plan-1  S3    0.020
 B2J  plan-1  C4    0.020
 B2J  plan-1  N5    0.020
 B2J  plan-1  N6    0.020
 B2J  plan-1  C7    0.020
 B2J  plan-1  C8    0.020
 B2J  plan-1  N9    0.020
 B2J  plan-1  C10   0.020
 B2J  plan-1  N11   0.020
 B2J  plan-2  C10   0.020
 B2J  plan-2  N11   0.020
 B2J  plan-2  HN11  0.020
 B2J  plan-2  HN1A  0.020

