# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 06:28:20 2020
#   Inital geometry file: a 42 line input string
#   Ligand name: 6-methyl-1,3,5-triazine-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nc(N)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
 3AW  3AW  6-methyl-1,3,5-triazine-2,4-diamine  ligand  16  9  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_3AW
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
 3AW  N1    N  N     0  -0.490   0.6898  -1.1601   0.0092
 3AW  C6    C  CR6   0   0.368   1.3014   0.0141   0.0386
 3AW  C5    C  CH3   0  -0.727   2.7959   0.0054   0.0184
 3AW  NAA   N  N     0  -0.490   0.7030   1.1950   0.0569
 3AW  C2    C  CR6   0   0.555  -0.6512  -1.0948  -0.0088
 3AW  CAI   C  CR6   0   0.556  -0.6387   1.1456   0.0415
 3AW  NAH   N  N     0  -0.501  -1.3633   0.0294   0.0090
 3AW  NAI   N  NH2   0  -0.815  -1.2920   2.3102   0.0724
 3AW  N3    N  NH2   0  -0.816  -1.3176  -2.2516  -0.0567
 3AW  H51C  H  HCH3  0   0.261   3.1463   0.0115  -1.0164
 3AW  H52C  H  HCH3  0   0.248   3.2003   0.8887   0.5074
 3AW  H53C  H  HCH3  0   0.249   3.1903  -0.8900   0.4936
 3AW  H31N  H  HNH2  0   0.401  -0.8227  -3.1244  -0.0122
 3AW  H32N  H  HNH2  0   0.400  -2.3211  -2.2637  -0.0141
 3AW  HAI1  H  HNH2  0   0.401  -0.7860   3.1774   0.0430
 3AW  HAI2  H  HNH2  0   0.400  -2.2944   2.3326   0.0139

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
 3AW  NAA  C6    aromatic  1.324  0.020  1.324
 3AW  NAA  CAI   aromatic  1.343  0.020  1.343
 3AW  C6   C5    single    1.495  0.020  1.495
 3AW  C6   N1    aromatic  1.324  0.020  1.324
 3AW  N1   C2    aromatic  1.343  0.020  1.343
 3AW  C2   NAH   aromatic  1.331  0.020  1.331
 3AW  C2   N3    single    1.336  0.020  1.336
 3AW  NAH  CAI   aromatic  1.331  0.020  1.331
 3AW  NAI  CAI   single    1.336  0.020  1.336
 3AW  C5   H51C  single    0.970  0.020  1.090
 3AW  C5   H52C  single    0.970  0.020  1.090
 3AW  C5   H53C  single    0.970  0.020  1.090
 3AW  N3   H31N  single    0.860  0.020  1.020
 3AW  N3   H32N  single    0.860  0.020  1.020
 3AW  NAI  HAI1  single    0.860  0.020  1.020
 3AW  NAI  HAI2  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
 3AW  C2    N1   C6    114.74  3.000
 3AW  NAA   C6   C5    117.21  3.000
 3AW  C5    C6   N1    117.16  3.000
 3AW  NAA   C6   N1    125.62  3.000
 3AW  H53C  C5   H52C  109.71  3.000
 3AW  H53C  C5   H51C  107.59  3.000
 3AW  H52C  C5   H51C  107.58  3.000
 3AW  H53C  C5   C6    111.19  3.000
 3AW  H52C  C5   C6    111.16  3.000
 3AW  H51C  C5   C6    109.48  3.000
 3AW  CAI   NAA  C6    114.75  3.000
 3AW  N3    C2   NAH   117.72  3.000
 3AW  N3    C2   N1    117.17  3.000
 3AW  NAH   C2   N1    125.11  3.000
 3AW  NAI   CAI  NAH   117.74  3.000
 3AW  NAI   CAI  NAA   117.16  3.000
 3AW  NAH   CAI  NAA   125.10  3.000
 3AW  CAI   NAH  C2    114.67  3.000
 3AW  HAI2  NAI  HAI1  118.80  3.000
 3AW  HAI2  NAI  CAI   120.42  3.000
 3AW  HAI1  NAI  CAI   120.38  3.000
 3AW  H32N  N3   H31N  118.68  3.000
 3AW  H32N  N3   C2    120.49  3.000
 3AW  H31N  N3   C2    120.34  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
 3AW  CONST_01  CAI   NAA  C6   N1     0.00   0.0  0
 3AW  CONST_02  CAI   NAH  C2   N1     0.00   0.0  0
 3AW  CONST_03  NAH   CAI  NAA  C6     0.00   0.0  0
 3AW  CONST_04  NAH   C2   N1   C6     0.00   0.0  0
 3AW  CONST_05  C2    N1   C6   NAA    0.00   0.0  0
 3AW  CONST_06  C2    NAH  CAI  NAA    0.00   0.0  0
 3AW  CONST_07  NAI   CAI  NAA  C6   180.00   0.0  0
 3AW  CONST_08  N3    C2   N1   C6   180.00   0.0  0
 3AW  CONST_09  CAI   NAA  C6   C5   180.00   0.0  0
 3AW  CONST_10  C2    N1   C6   C5   180.00   0.0  0
 3AW  CONST_11  NAI   CAI  NAH  C2   180.00   0.0  0
 3AW  CONST_12  N3    C2   NAH  CAI  180.00   0.0  0
 3AW  CONST_13  H31N  N3   C2   N1     0.00   0.0  0
 3AW  CONST_14  H32N  N3   C2   N1   180.00   0.0  0
 3AW  CONST_15  HAI1  NAI  CAI  NAA    0.00   0.0  0
 3AW  CONST_16  HAI2  NAI  CAI  NAA  180.00   0.0  0
 3AW  Var_01    H51C  C5   C6   N1    88.63  30.0  2

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
 3AW  plan-1  N1    0.020
 3AW  plan-1  C6    0.020
 3AW  plan-1  C5    0.020
 3AW  plan-1  NAA   0.020
 3AW  plan-1  C2    0.020
 3AW  plan-1  CAI   0.020
 3AW  plan-1  NAH   0.020
 3AW  plan-1  NAI   0.020
 3AW  plan-1  N3    0.020
 3AW  plan-2  CAI   0.020
 3AW  plan-2  NAI   0.020
 3AW  plan-2  HAI1  0.020
 3AW  plan-2  HAI2  0.020
 3AW  plan-3  C2    0.020
 3AW  plan-3  N3    0.020
 3AW  plan-3  H31N  0.020
 3AW  plan-3  H32N  0.020

