# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 19:02:55 2020
#   Inital geometry file: a 54 line input string
#   Ligand name: N~2~-cyclopropyl-1,3,5-triazine-2,4,6-triamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(N)nc(NC2CC2)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
 AX3  AX3  N~2~-cyclopropyl-1,3,5-triazine-2,4,6-triamine  ligand  22  12  .  2022-09-16  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_AX3
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
 AX3  CAC   C  CH2   0  -0.514  -3.8789   0.4531  -0.1955
 AX3  CAD   C  CH2   0  -0.477  -3.1769  -0.5613   0.6539
 AX3  CAL   C  CH1   0  -0.078  -2.5555  -0.0942  -0.6234
 AX3  NAH   N  NH1   0  -0.658  -1.4419   0.7886  -0.5708
 AX3  CAK   C  CR6   0   0.595  -0.1847   0.3972  -0.2967
 AX3  NAG   N  N     0  -0.532   0.7547   1.3457  -0.3518
 AX3  NAF   N  N     0  -0.514   0.0196  -0.8822   0.0042
 AX3  CAI   C  CR6   0   0.550   1.2918  -1.1849   0.2748
 AX3  NAA   N  NH2   0  -0.818   1.5554  -2.4546   0.6191
 AX3  NAE   N  N     0  -0.525   2.3171  -0.3338   0.2522
 AX3  CAJ   C  CR6   0   0.549   1.9842   0.9179  -0.0706
 AX3  NAB   N  NH2   0  -0.819   2.9794   1.8167  -0.1399
 AX3  HAC   H  HCH2  0   0.257  -4.7542   0.1495  -0.7545
 AX3  HACA  H  HCH2  0   0.256  -3.9071   1.4766   0.1576
 AX3  HAD   H  HCH2  0   0.251  -2.7263  -0.2234   1.5778
 AX3  HADA  H  HCH2  0   0.251  -3.5660  -1.5707   0.6834
 AX3  HAL   H  HCH1  0   0.259  -2.5577  -0.7974  -1.4513
 AX3  HNAH  H  HNH1  0   0.390  -1.5563   1.7353  -0.8945
 AX3  HNAA  H  HNH2  0   0.395   0.8438  -3.1548   0.5068
 AX3  HNAB  H  HNH2  0   0.395   2.5094  -2.7604   0.6945
 AX3  HNAC  H  HNH2  0   0.394   2.7558   2.7930  -0.2191
 AX3  HNAD  H  HNH2  0   0.394   3.8881   1.5728   0.2131

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
 AX3  CAC  CAD   single    1.498  0.020  1.498
 AX3  CAC  CAL   single    1.495  0.020  1.495
 AX3  CAD  CAL   single    1.495  0.020  1.495
 AX3  CAL  NAH   single    1.422  0.020  1.422
 AX3  NAH  CAK   single    1.345  0.020  1.345
 AX3  CAK  NAG   aromatic  1.336  0.020  1.336
 AX3  CAK  NAF   aromatic  1.330  0.020  1.330
 AX3  NAG  CAJ   aromatic  1.332  0.020  1.332
 AX3  NAF  CAI   aromatic  1.335  0.020  1.335
 AX3  CAI  NAA   single    1.342  0.020  1.342
 AX3  CAI  NAE   aromatic  1.333  0.020  1.333
 AX3  NAE  CAJ   aromatic  1.335  0.020  1.335
 AX3  CAJ  NAB   single    1.343  0.020  1.343
 AX3  CAC  HAC   single    0.970  0.020  1.090
 AX3  CAC  HACA  single    0.970  0.020  1.090
 AX3  CAD  HAD   single    0.970  0.020  1.090
 AX3  CAD  HADA  single    0.970  0.020  1.090
 AX3  CAL  HAL   single    0.970  0.020  1.090
 AX3  NAH  HNAH  single    0.860  0.020  1.020
 AX3  NAA  HNAA  single    0.860  0.020  1.020
 AX3  NAA  HNAB  single    0.860  0.020  1.020
 AX3  NAB  HNAC  single    0.890  0.020  1.040
 AX3  NAB  HNAD  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
 AX3  HACA  CAC  HAC   114.37  3.000
 AX3  HACA  CAC  CAL   117.55  3.000
 AX3  HAC   CAC  CAL   117.75  3.000
 AX3  HACA  CAC  CAD   117.86  3.000
 AX3  HAC   CAC  CAD   118.82  3.000
 AX3  CAL   CAC  CAD    59.96  3.000
 AX3  HADA  CAD  HAD   114.69  3.000
 AX3  HADA  CAD  CAL   117.65  3.000
 AX3  HAD   CAD  CAL   117.31  3.000
 AX3  HADA  CAD  CAC   118.60  3.000
 AX3  HAD   CAD  CAC   117.90  3.000
 AX3  CAL   CAD  CAC    59.92  3.000
 AX3  HAL   CAL  NAH   115.58  3.000
 AX3  HAL   CAL  CAD   116.61  3.000
 AX3  NAH   CAL  CAD   119.19  3.000
 AX3  HAL   CAL  CAC   116.97  3.000
 AX3  NAH   CAL  CAC   117.09  3.000
 AX3  CAD   CAL  CAC    60.12  3.000
 AX3  HNAH  NAH  CAK   116.44  3.000
 AX3  HNAH  NAH  CAL   118.87  3.000
 AX3  CAK   NAH  CAL   123.98  3.000
 AX3  NAF   CAK  NAG   125.74  3.000
 AX3  NAF   CAK  NAH   118.01  3.000
 AX3  NAG   CAK  NAH   116.25  3.000
 AX3  CAJ   NAG  CAK   114.35  3.000
 AX3  CAI   NAF  CAK   114.23  3.000
 AX3  NAE   CAI  NAA   117.23  3.000
 AX3  NAE   CAI  NAF   125.78  3.000
 AX3  NAA   CAI  NAF   116.98  3.000
 AX3  HNAB  NAA  HNAA  117.96  3.000
 AX3  HNAB  NAA  CAI   119.60  3.000
 AX3  HNAA  NAA  CAI   119.46  3.000
 AX3  CAJ   NAE  CAI   114.27  3.000
 AX3  NAB   CAJ  NAE   117.08  3.000
 AX3  NAB   CAJ  NAG   117.27  3.000
 AX3  NAE   CAJ  NAG   125.63  3.000
 AX3  HNAD  NAB  HNAC  117.70  3.000
 AX3  HNAD  NAB  CAJ   119.31  3.000
 AX3  HNAC  NAB  CAJ   119.31  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
 AX3  CONST_01  NAE   CAJ  NAG  CAK    0.00   0.0  0
 AX3  CONST_02  NAE   CAI  NAF  CAK    0.00   0.0  0
 AX3  CONST_03  CAI   NAF  CAK  NAG    0.00   0.0  0
 AX3  CONST_04  CAI   NAE  CAJ  NAG    0.00   0.0  0
 AX3  CONST_05  CAJ   NAG  CAK  NAF    0.00   0.0  0
 AX3  CONST_06  CAJ   NAE  CAI  NAF    0.00   0.0  0
 AX3  CONST_07  CAJ   NAG  CAK  NAH  180.00   0.0  0
 AX3  CONST_08  CAI   NAF  CAK  NAH  180.00   0.0  0
 AX3  CONST_09  NAB   CAJ  NAG  CAK  180.00   0.0  0
 AX3  CONST_10  NAA   CAI  NAF  CAK  180.00   0.0  0
 AX3  CONST_11  NAB   CAJ  NAE  CAI  180.00   0.0  0
 AX3  CONST_12  CAJ   NAE  CAI  NAA  180.00   0.0  0
 AX3  CONST_13  NAG   CAK  NAH  CAL  180.00   0.0  0
 AX3  CONST_14  NAF   CAK  NAH  CAL    0.00   0.0  0
 AX3  CONST_15  HNAH  NAH  CAK  NAG    0.00   0.0  0
 AX3  CONST_16  HNAC  NAB  CAJ  NAG    0.00   0.0  0
 AX3  CONST_17  HNAD  NAB  CAJ  NAG  180.00   0.0  0
 AX3  CONST_18  HNAA  NAA  CAI  NAF    0.00   0.0  0
 AX3  CONST_19  HNAB  NAA  CAI  NAF  180.00   0.0  0
 AX3  Var_01    NAH   CAL  CAD  CAC  106.30  30.0  1
 AX3  Var_02    CAK   NAH  CAL  CAC  147.31  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 AX3  chir_01  CAL  CAC  CAD  NAH  both

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
 AX3  plan-1  NAH   0.020
 AX3  plan-1  CAK   0.020
 AX3  plan-1  NAG   0.020
 AX3  plan-1  NAF   0.020
 AX3  plan-1  CAI   0.020
 AX3  plan-1  NAA   0.020
 AX3  plan-1  NAE   0.020
 AX3  plan-1  CAJ   0.020
 AX3  plan-1  NAB   0.020
 AX3  plan-2  CAL   0.020
 AX3  plan-2  NAH   0.020
 AX3  plan-2  CAK   0.020
 AX3  plan-2  HNAH  0.020
 AX3  plan-3  CAI   0.020
 AX3  plan-3  NAA   0.020
 AX3  plan-3  HNAA  0.020
 AX3  plan-3  HNAB  0.020
 AX3  plan-4  CAJ   0.020
 AX3  plan-4  NAB   0.020
 AX3  plan-4  HNAC  0.020
 AX3  plan-4  HNAD  0.020

