# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jun 10 03:24:54 2020
#   Inital geometry file: a 36 line input string
#   Ligand name: 1,3,5-triazine-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc(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
 ZZS  ZZS  1,3,5-triazine-2,4-diamine  ligand  13  8  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ZZS
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
 ZZS  NAA   N  NH2   0  -0.812   2.2690   0.9696  -0.0296
 ZZS  CAG   C  CR6   0   0.564   1.1133   0.3035  -0.0330
 ZZS  NAF   N  N     0  -0.495  -0.0137   1.0118  -0.0228
 ZZS  NAD   N  N     0  -0.477   1.1780  -1.0411  -0.0455
 ZZS  CAC   C  CR16  0   0.078  -0.0008  -1.6314  -0.0475
 ZZS  NAE   N  N     0  -0.477  -1.1852  -1.0527  -0.0382
 ZZS  CAH   C  CR6   0   0.564  -1.1337   0.2924  -0.0256
 ZZS  NAB   N  NH2   0  -0.812  -2.2958   0.9471  -0.0147
 ZZS  HAA1  H  HNH2  0   0.402   2.2813   1.9741  -0.0269
 ZZS  HAA2  H  HNH2  0   0.403   3.1425   0.4737  -0.0436
 ZZS  HAC   H  HCR6  0   0.257   0.0047  -2.7178  -0.0580
 ZZS  HAB1  H  HNH2  0   0.402  -2.3176   1.9514  -0.0080
 ZZS  HAB2  H  HNH2  0   0.403  -3.1646   0.4429  -0.0196

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
 ZZS  NAA  CAG   single    1.334  0.020  1.334
 ZZS  CAG  NAF   aromatic  1.331  0.020  1.331
 ZZS  CAG  NAD   aromatic  1.346  0.020  1.346
 ZZS  NAF  CAH   aromatic  1.331  0.020  1.331
 ZZS  NAD  CAC   aromatic  1.318  0.020  1.318
 ZZS  CAC  NAE   aromatic  1.318  0.020  1.318
 ZZS  NAE  CAH   aromatic  1.346  0.020  1.346
 ZZS  CAH  NAB   single    1.334  0.020  1.334
 ZZS  NAA  HAA1  single    0.860  0.020  1.020
 ZZS  NAA  HAA2  single    0.860  0.020  1.020
 ZZS  CAC  HAC   single    0.930  0.020  1.080
 ZZS  NAB  HAB1  single    0.860  0.020  1.020
 ZZS  NAB  HAB2  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
 ZZS  HAA2  NAA  HAA1  118.88  3.000
 ZZS  HAA2  NAA  CAG   120.45  3.000
 ZZS  HAA1  NAA  CAG   120.66  3.000
 ZZS  NAD   CAG  NAF   124.90  3.000
 ZZS  NAD   CAG  NAA   117.21  3.000
 ZZS  NAF   CAG  NAA   117.89  3.000
 ZZS  CAH   NAF  CAG   115.13  3.000
 ZZS  CAC   NAD  CAG   113.85  3.000
 ZZS  HAC   CAC  NAE   116.33  3.000
 ZZS  HAC   CAC  NAD   116.31  3.000
 ZZS  NAE   CAC  NAD   127.35  3.000
 ZZS  CAH   NAE  CAC   113.85  3.000
 ZZS  NAB   CAH  NAE   117.20  3.000
 ZZS  NAB   CAH  NAF   117.89  3.000
 ZZS  NAE   CAH  NAF   124.91  3.000
 ZZS  HAB2  NAB  HAB1  118.89  3.000
 ZZS  HAB2  NAB  CAH   120.47  3.000
 ZZS  HAB1  NAB  CAH   120.64  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
 ZZS  CONST_01  NAE   CAH  NAF  CAG    0.00  0.0  0
 ZZS  CONST_02  NAE   CAC  NAD  CAG    0.00  0.0  0
 ZZS  CONST_03  CAC   NAD  CAG  NAF    0.00  0.0  0
 ZZS  CONST_04  CAC   NAE  CAH  NAF    0.00  0.0  0
 ZZS  CONST_05  CAH   NAF  CAG  NAD    0.00  0.0  0
 ZZS  CONST_06  CAH   NAE  CAC  NAD    0.00  0.0  0
 ZZS  CONST_07  CAH   NAF  CAG  NAA  180.00  0.0  0
 ZZS  CONST_08  CAC   NAD  CAG  NAA  180.00  0.0  0
 ZZS  CONST_09  NAB   CAH  NAF  CAG  180.00  0.0  0
 ZZS  CONST_10  NAB   CAH  NAE  CAC  180.00  0.0  0
 ZZS  CONST_11  HAC   CAC  NAD  CAG  180.00  0.0  0
 ZZS  CONST_12  HAA1  NAA  CAG  NAF    0.00  0.0  0
 ZZS  CONST_13  HAA2  NAA  CAG  NAF  180.00  0.0  0
 ZZS  CONST_14  HAB1  NAB  CAH  NAF    0.00  0.0  0
 ZZS  CONST_15  HAB2  NAB  CAH  NAF  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
 ZZS  plan-1  NAA   0.020
 ZZS  plan-1  CAG   0.020
 ZZS  plan-1  NAF   0.020
 ZZS  plan-1  NAD   0.020
 ZZS  plan-1  CAC   0.020
 ZZS  plan-1  NAE   0.020
 ZZS  plan-1  CAH   0.020
 ZZS  plan-1  NAB   0.020
 ZZS  plan-1  HAC   0.020
 ZZS  plan-2  NAA   0.020
 ZZS  plan-2  CAG   0.020
 ZZS  plan-2  HAA1  0.020
 ZZS  plan-2  HAA2  0.020
 ZZS  plan-3  CAH   0.020
 ZZS  plan-3  NAB   0.020
 ZZS  plan-3  HAB1  0.020
 ZZS  plan-3  HAB2  0.020

