# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jun 10 03:51:45 2020
#   Inital geometry file: a 43 line input string
#   Ligand name: 3,6-diamino-1,5-dihydro[1,2,4]triazolo[4,3-b][1,2,4]triazol-4-ium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1[nH][n+]2c(N)n[nH]c2n1
#
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
 ZZR  ZZR  3,6-diamino-1,5-dihydro[1,2,4]triazolo[4,3-b][1,2,4]triazol-4-ium  ligand  16  10  .  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_ZZR
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
 ZZR  NAC   N  N     0  -0.296   2.1239  -0.7306  -0.0324
 ZZR  NAF   N  NR15  0  -0.521   1.0642  -1.5936   0.0481
 ZZR  CAI   C  CR55  0   0.791  -0.0737  -0.9346   0.0891
 ZZR  NAD   N  N     0  -0.512  -1.3872  -1.1328   0.0543
 ZZR  CAG   C  CR5   0   0.718  -1.8734   0.1022  -0.0299
 ZZR  NAA   N  NH2   0  -0.815  -3.1486   0.4143  -0.0444
 ZZR  NAE   N  NR15  0  -0.464  -0.8952   1.0761  -0.1282
 ZZR  NAJ   N  N     1  -0.373   0.2584   0.3657   0.0594
 ZZR  CAH   C  CR5   0   0.675   1.6162   0.4682  -0.0798
 ZZR  NAB   N  NH2   0  -0.831   2.2649   1.6329  -0.2673
 ZZR  HAF   H  HNR5  0   0.452   1.2125  -2.5909   0.0395
 ZZR  HAA1  H  HNH2  0   0.439  -3.8404  -0.3115   0.0453
 ZZR  HAA2  H  HNH2  0   0.439  -3.4658   1.3622  -0.1631
 ZZR  HAE   H  HNR5  0   0.462  -0.9831   1.9543   0.3718
 ZZR  HAB1  H  HNH2  0   0.418   3.2694   1.5714  -0.1995
 ZZR  HAB2  H  HNH2  0   0.417   1.8906   2.4456   0.1980

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
 ZZR  NAC  NAF   aromatic  1.369  0.020  1.369
 ZZR  NAC  CAH   aromatic  1.303  0.020  1.303
 ZZR  NAF  CAI   aromatic  1.316  0.020  1.316
 ZZR  CAI  NAD   aromatic  1.329  0.020  1.329
 ZZR  CAI  NAJ   aromatic  1.342  0.020  1.342
 ZZR  NAD  CAG   aromatic  1.330  0.020  1.330
 ZZR  CAG  NAA   single    1.313  0.020  1.313
 ZZR  CAG  NAE   aromatic  1.384  0.020  1.384
 ZZR  NAE  NAJ   aromatic  1.368  0.020  1.368
 ZZR  NAJ  CAH   aromatic  1.369  0.020  1.369
 ZZR  CAH  NAB   single    1.346  0.020  1.346
 ZZR  NAF  HAF   single    0.860  0.020  1.020
 ZZR  NAA  HAA1  single    0.860  0.020  1.020
 ZZR  NAA  HAA2  single    0.860  0.020  1.020
 ZZR  NAE  HAE   single    0.890  0.020  1.040
 ZZR  NAB  HAB1  single    0.890  0.020  1.040
 ZZR  NAB  HAB2  single    0.890  0.020  1.040

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
 ZZR  CAH   NAC  NAF   106.29  3.000
 ZZR  HAF   NAF  CAI   128.53  3.000
 ZZR  HAF   NAF  NAC   120.61  3.000
 ZZR  CAI   NAF  NAC   110.83  3.000
 ZZR  NAJ   CAI  NAD   112.86  3.000
 ZZR  NAJ   CAI  NAF   105.70  3.000
 ZZR  NAD   CAI  NAF   141.20  3.000
 ZZR  CAG   NAD  CAI   102.97  3.000
 ZZR  NAE   CAG  NAA   121.23  3.000
 ZZR  NAE   CAG  NAD   113.56  3.000
 ZZR  NAA   CAG  NAD   125.21  3.000
 ZZR  HAA2  NAA  HAA1  118.23  3.000
 ZZR  HAA2  NAA  CAG   122.09  3.000
 ZZR  HAA1  NAA  CAG   119.67  3.000
 ZZR  HAE   NAE  NAJ   117.08  3.000
 ZZR  HAE   NAE  CAG   120.87  3.000
 ZZR  NAJ   NAE  CAG   102.76  3.000
 ZZR  CAH   NAJ  NAE   141.61  3.000
 ZZR  CAH   NAJ  CAI   108.68  3.000
 ZZR  NAE   NAJ  CAI   107.31  3.000
 ZZR  NAB   CAH  NAJ   123.84  3.000
 ZZR  NAB   CAH  NAC   127.83  3.000
 ZZR  NAJ   CAH  NAC   108.30  3.000
 ZZR  HAB2  NAB  HAB1  112.81  3.000
 ZZR  HAB2  NAB  CAH   117.00  3.000
 ZZR  HAB1  NAB  CAH   114.69  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
 ZZR  CONST_01  NAD   CAI  NAF  NAC  180.00  0.0  0
 ZZR  CONST_02  NAJ   CAI  NAF  NAC    0.00  0.0  0
 ZZR  CONST_03  CAI   NAJ  CAH  NAC    0.00  0.0  0
 ZZR  CONST_05  NAJ   CAH  NAC  NAF    0.00  0.0  0
 ZZR  CONST_06  CAG   NAD  CAI  NAF  180.00  0.0  0
 ZZR  CONST_07  NAE   NAJ  CAI  NAF  180.00  0.0  0
 ZZR  CONST_08  CAH   NAJ  CAI  NAF    0.00  0.0  0
 ZZR  CONST_09  CAH   NAC  NAF  CAI    0.00  0.0  0
 ZZR  CONST_10  NAE   CAG  NAD  CAI    0.00  0.0  0
 ZZR  CONST_11  CAG   NAE  NAJ  CAI    0.00  0.0  0
 ZZR  CONST_12  NAE   NAJ  CAI  NAD    0.00  0.0  0
 ZZR  CONST_13  CAH   NAJ  CAI  NAD  180.00  0.0  0
 ZZR  CONST_14  NAJ   NAE  CAG  NAD    0.00  0.0  0
 ZZR  CONST_15  NAJ   CAI  NAD  CAG    0.00  0.0  0
 ZZR  CONST_16  CAH   NAJ  NAE  CAG  180.00  0.0  0
 ZZR  CONST_17  NAB   CAH  NAC  NAF  180.00  0.0  0
 ZZR  CONST_18  NAA   CAG  NAD  CAI  180.00  0.0  0
 ZZR  CONST_19  NAB   CAH  NAJ  CAI  180.00  0.0  0
 ZZR  CONST_20  NAJ   NAE  CAG  NAA  180.00  0.0  0
 ZZR  CONST_21  NAB   CAH  NAJ  NAE    0.00  0.0  0
 ZZR  CONST_23  HAF   NAF  CAI  NAD    0.00  0.0  0
 ZZR  CONST_24  HAB1  NAB  CAH  NAC    0.00  0.0  0
 ZZR  CONST_26  HAA1  NAA  CAG  NAD    0.00  0.0  0
 ZZR  CONST_27  HAA2  NAA  CAG  NAD  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
 ZZR  plan-1  NAC   0.020
 ZZR  plan-1  NAF   0.020
 ZZR  plan-1  CAI   0.020
 ZZR  plan-1  NAD   0.020
 ZZR  plan-1  CAG   0.020
 ZZR  plan-1  NAA   0.020
 ZZR  plan-1  NAE   0.020
 ZZR  plan-1  NAJ   0.020
 ZZR  plan-1  CAH   0.020
 ZZR  plan-1  NAB   0.020
 ZZR  plan-1  HAF   0.020
 ZZR  plan-1  HAE   0.020
 ZZR  plan-2  CAG   0.020
 ZZR  plan-2  NAA   0.020
 ZZR  plan-2  HAA1  0.020
 ZZR  plan-2  HAA2  0.020
 ZZR  plan-3  CAH   0.020
 ZZR  plan-3  NAB   0.020
 ZZR  plan-3  HAB1  0.020
 ZZR  plan-3  HAB2  0.020

