# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 09:52:25 2022
#   Inital geometry file: a 40 line input string
#   Ligand name: 1,3,5-triazine-2,4,6-triamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(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
 AX2  AX2  1,3,5-triazine-2,4,6-triamine  ligand  15  9  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_AX2
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
 AX2  C2    C  CR6   0   0.550   0.0257  -1.2938   0.0512
 AX2  C4    C  CR6   0   0.555   1.1166   0.6628  -0.0105
 AX2  C6    C  CR6   0   0.554  -1.1244   0.6287  -0.0067
 AX2  N7    N  NH2   0  -0.818   0.0463  -2.6356   0.1211
 AX2  N8    N  NH2   0  -0.819  -2.2955   1.2792  -0.0475
 AX2  N5    N  N     0  -0.524  -0.0151   1.3686  -0.0277
 AX2  N9    N  NH2   0  -0.819   2.2664   1.3490  -0.0556
 AX2  N3    N  N     0  -0.525   1.2029  -0.6682   0.0312
 AX2  N1    N  N     0  -0.525  -1.1699  -0.7043   0.0326
 AX2  HN7   H  HNH2  0   0.393   0.9119  -3.1183  -0.0449
 AX2  HN7A  H  HNH2  0   0.393  -0.8049  -3.1440  -0.0425
 AX2  HN8   H  HNH2  0   0.396  -2.3153   2.2805   0.0269
 AX2  HN8A  H  HNH2  0   0.396  -3.1544   0.7741   0.0798
 AX2  HN9   H  HNH2  0   0.396   2.2560   2.3513   0.0056
 AX2  HN9A  H  HNH2  0   0.396   3.1428   0.8713   0.0550

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
 AX2  C2  N7    single    1.344  0.020  1.344
 AX2  C2  N3    aromatic  1.333  0.020  1.333
 AX2  C2  N1    aromatic  1.333  0.020  1.333
 AX2  C4  N5    aromatic  1.334  0.020  1.334
 AX2  C4  N9    single    1.340  0.020  1.340
 AX2  C4  N3    aromatic  1.334  0.020  1.334
 AX2  C6  N8    single    1.340  0.020  1.340
 AX2  C6  N5    aromatic  1.334  0.020  1.334
 AX2  C6  N1    aromatic  1.334  0.020  1.334
 AX2  N7  HN7   single    0.890  0.020  1.040
 AX2  N7  HN7A  single    0.890  0.020  1.040
 AX2  N8  HN8   single    0.860  0.020  1.020
 AX2  N8  HN8A  single    0.860  0.020  1.020
 AX2  N9  HN9   single    0.860  0.020  1.020
 AX2  N9  HN9A  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
 AX2  N1    C2  N3   125.74  3.000
 AX2  N1    C2  N7   117.13  3.000
 AX2  N3    C2  N7   117.12  3.000
 AX2  N3    C4  N9   117.15  3.000
 AX2  N3    C4  N5   125.67  3.000
 AX2  N9    C4  N5   117.17  3.000
 AX2  N1    C6  N5   125.67  3.000
 AX2  N1    C6  N8   117.13  3.000
 AX2  N5    C6  N8   117.20  3.000
 AX2  HN7A  N7  HN7  117.37  3.000
 AX2  HN7A  N7  C2   118.93  3.000
 AX2  HN7   N7  C2   118.96  3.000
 AX2  HN8A  N8  HN8  118.37  3.000
 AX2  HN8A  N8  C6   119.95  3.000
 AX2  HN8   N8  C6   119.92  3.000
 AX2  C6    N5  C4   114.32  3.000
 AX2  HN9A  N9  HN9  118.50  3.000
 AX2  HN9A  N9  C4   120.11  3.000
 AX2  HN9   N9  C4   120.02  3.000
 AX2  C4    N3  C2   114.30  3.000
 AX2  C6    N1  C2   114.31  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
 AX2  CONST_01  N5    C4  N3  C2    0.00  0.0  0
 AX2  CONST_02  N5    C6  N1  C2    0.00  0.0  0
 AX2  CONST_03  N1    C6  N5  C4    0.00  0.0  0
 AX2  CONST_04  N1    C2  N3  C4    0.00  0.0  0
 AX2  CONST_05  N3    C4  N5  C6    0.00  0.0  0
 AX2  CONST_06  N3    C2  N1  C6    0.00  0.0  0
 AX2  CONST_07  N9    C4  N3  C2  180.00  0.0  0
 AX2  CONST_08  N8    C6  N1  C2  180.00  0.0  0
 AX2  CONST_09  N8    C6  N5  C4  180.00  0.0  0
 AX2  CONST_10  N7    C2  N3  C4  180.00  0.0  0
 AX2  CONST_11  N9    C4  N5  C6  180.00  0.0  0
 AX2  CONST_12  N7    C2  N1  C6  180.00  0.0  0
 AX2  CONST_13  HN9   N9  C4  N5    0.00  0.0  0
 AX2  CONST_14  HN9A  N9  C4  N5  180.00  0.0  0
 AX2  CONST_15  HN8   N8  C6  N5    0.00  0.0  0
 AX2  CONST_16  HN8A  N8  C6  N5  180.00  0.0  0
 AX2  CONST_17  HN7   N7  C2  N3    0.00  0.0  0
 AX2  CONST_18  HN7A  N7  C2  N3  180.00  0.0  0

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
 AX2  plan-1  C2    0.020
 AX2  plan-1  C4    0.020
 AX2  plan-1  C6    0.020
 AX2  plan-1  N7    0.020
 AX2  plan-1  N8    0.020
 AX2  plan-1  N5    0.020
 AX2  plan-1  N9    0.020
 AX2  plan-1  N3    0.020
 AX2  plan-1  N1    0.020
 AX2  plan-2  C2    0.020
 AX2  plan-2  N7    0.020
 AX2  plan-2  HN7   0.020
 AX2  plan-2  HN7A  0.020
 AX2  plan-3  C6    0.020
 AX2  plan-3  N8    0.020
 AX2  plan-3  HN8   0.020
 AX2  plan-3  HN8A  0.020
 AX2  plan-4  C4    0.020
 AX2  plan-4  N9    0.020
 AX2  plan-4  HN9   0.020
 AX2  plan-4  HN9A  0.020

