# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 18:19:18 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: propane-1,2,3-triyl trinitrate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O
#
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
 TNG  TNG  'propane-1,2,3-triyl trinitrate'  ligand  20  15  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TNG
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
 TNG  O9  O  O     -1  -0.362  -3.9293  -1.3547   0.4617
 TNG  N3  N  N      1   0.771  -3.7269  -0.3058  -0.0733
 TNG  O8  O  O      0  -0.372  -4.5169   0.5054  -0.4423
 TNG  O7  O  OC2    0  -0.385  -2.4472   0.0552  -0.3184
 TNG  C3  C  CH2    0  -0.171  -1.4467  -0.8690   0.1225
 TNG  C2  C  CH1    0  -0.114  -0.1269  -0.2127  -0.2271
 TNG  O4  O  OC2    0  -0.383  -0.0218   0.9542   0.6045
 TNG  N2  N  N      1   0.760   0.5185   2.0809   0.0611
 TNG  O6  O  O     -1  -0.356   0.8507   2.0740  -1.0838
 TNG  O5  O  O      0  -0.362   0.5821   2.9700   0.8484
 TNG  C1  C  CH2    0  -0.168   1.0053  -1.1712   0.0904
 TNG  O3  O  OC2    0  -0.390   2.2037  -0.4629  -0.2421
 TNG  N1  N  N      1   0.772   3.3608  -1.1220  -0.0022
 TNG  O2  O  O     -1  -0.362   3.3019  -2.2334   0.4317
 TNG  O1  O  O      0  -0.370   4.3255  -0.4782  -0.2712
 TNG  H1  H  HCH2   0   0.291  -1.5280  -1.0507   1.1955
 TNG  H2  H  HCH2   0   0.294  -1.5294  -1.8159  -0.4135
 TNG  H3  H  HCH1   0   0.330  -0.1159   0.0570  -1.2845
 TNG  H4  H  HCH2   0   0.286   0.9983  -1.4467   1.1465
 TNG  H5  H  HCH2   0   0.290   0.9016  -2.0685  -0.5219

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
 TNG  N3  O9  single  1.195  0.020  1.195
 TNG  N3  O7  single  1.352  0.020  1.352
 TNG  O8  N3  double  1.191  0.020  1.191
 TNG  O7  C3  single  1.432  0.020  1.432
 TNG  C3  C2  single  1.515  0.020  1.515
 TNG  C3  H1  single  0.970  0.020  1.090
 TNG  C3  H2  single  0.970  0.020  1.090
 TNG  C2  O4  single  1.437  0.020  1.437
 TNG  C2  C1  single  1.517  0.020  1.517
 TNG  C2  H3  single  0.970  0.020  1.090
 TNG  N2  O4  single  1.363  0.020  1.363
 TNG  O6  N2  single  1.192  0.020  1.192
 TNG  O5  N2  double  1.189  0.020  1.189
 TNG  C1  H4  single  0.970  0.020  1.090
 TNG  C1  H5  single  0.970  0.020  1.090
 TNG  O3  C1  single  1.431  0.020  1.431
 TNG  O3  N1  single  1.353  0.020  1.353
 TNG  N1  O2  single  1.195  0.020  1.195
 TNG  O1  N1  double  1.191  0.020  1.191

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
 TNG  O7  N3  O8  112.94  3.000
 TNG  O8  N3  O9  128.64  3.000
 TNG  O7  N3  O9  118.42  3.000
 TNG  C3  O7  N3  115.68  3.000
 TNG  H2  C3  H1  109.44  3.000
 TNG  H2  C3  C2  109.18  3.000
 TNG  H1  C3  C2  111.34  3.000
 TNG  H2  C3  O7  110.85  3.000
 TNG  H1  C3  O7  110.99  3.000
 TNG  C2  C3  O7  104.96  3.000
 TNG  H3  C2  C1  110.57  3.000
 TNG  H3  C2  O4  111.07  3.000
 TNG  C1  C2  O4  109.72  3.000
 TNG  H3  C2  C3  109.84  3.000
 TNG  C1  C2  C3  109.16  3.000
 TNG  O4  C2  C3  106.38  3.000
 TNG  N2  O4  C2  118.02  3.000
 TNG  O5  N2  O6  128.69  3.000
 TNG  O5  N2  O4  112.05  3.000
 TNG  O6  N2  O4  119.25  3.000
 TNG  H5  C1  H4  109.56  3.000
 TNG  H5  C1  O3  110.86  3.000
 TNG  H4  C1  O3  110.80  3.000
 TNG  O3  C1  C2  105.28  3.000
 TNG  H5  C1  C2  109.34  3.000
 TNG  H4  C1  C2  110.93  3.000
 TNG  N1  O3  C1  115.71  3.000
 TNG  O1  N1  O2  128.69  3.000
 TNG  O1  N1  O3  112.93  3.000
 TNG  O2  N1  O3  118.38  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
 TNG  Var_01  C2  C3  O7  N3  -178.19  30.0  3
 TNG  Var_02  O4  C2  C3  O7    66.63  30.0  3
 TNG  Var_03  O3  C1  C2  C3  -178.83  30.0  3
 TNG  Var_04  O6  N2  O4  C2     1.94  30.0  2
 TNG  Var_05  O2  N1  O3  C1     1.62  30.0  3

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
 TNG  plan-1  O9  0.020
 TNG  plan-1  N3  0.020
 TNG  plan-1  O8  0.020
 TNG  plan-1  O7  0.020
 TNG  plan-2  O4  0.020
 TNG  plan-2  N2  0.020
 TNG  plan-2  O6  0.020
 TNG  plan-2  O5  0.020
 TNG  plan-3  O3  0.020
 TNG  plan-3  N1  0.020
 TNG  plan-3  O2  0.020
 TNG  plan-3  O1  0.020

