# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 17:45:37 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: 1-nitrooctane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC[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
 N8C  N8C  '1-nitrooctane            '  ligand  28  11  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_N8C
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
 N8C  O1   O  O      0  -0.385   4.0633  -1.0829   0.5199
 N8C  N1   N  N      1   0.439   4.0262   0.0113   0.0150
 N8C  O2   O  O     -1  -0.393   5.0050   0.6458  -0.2997
 N8C  C1   C  CH2    0  -0.318   2.7007   0.6519  -0.2382
 N8C  C2   C  CH2    0  -0.457   1.5090  -0.2245   0.0715
 N8C  C3   C  CH2    0  -0.426   0.2173   0.5402  -0.2053
 N8C  C4   C  CH2    0  -0.411  -1.0251  -0.2959   0.0741
 N8C  C5   C  CH2    0  -0.411  -2.3216   0.4631  -0.1793
 N8C  C6   C  CH2    0  -0.406  -3.5675  -0.3667   0.1041
 N8C  C7   C  CH2    0  -0.418  -4.8664   0.3895  -0.1479
 N8C  C8   C  CH3    0  -0.661  -6.1048  -0.4403   0.1615
 N8C  H1   H  HCH2   0   0.298   2.7078   1.5589   0.3689
 N8C  H1A  H  HCH2   0   0.295   2.7248   0.9572  -1.2846
 N8C  H2   H  HCH2   0   0.243   1.5363  -1.1287  -0.5404
 N8C  H2A  H  HCH2   0   0.243   1.5283  -0.5359   1.1174
 N8C  H3   H  HCH2   0   0.221   0.1916   1.4452   0.4101
 N8C  H3A  H  HCH2   0   0.221   0.2031   0.8753  -1.2472
 N8C  H4   H  HCH2   0   0.212  -1.0039  -1.1964  -0.5487
 N8C  H4A  H  HCH2   0   0.212  -1.0038  -0.6416   1.1130
 N8C  H5   H  HCH2   0   0.208  -2.3388   1.3651   0.4418
 N8C  H5A  H  HCH2   0   0.208  -2.3426   0.8081  -1.2187
 N8C  H6   H  HCH2   0   0.206  -3.5512  -1.2706  -0.5147
 N8C  H6A  H  HCH2   0   0.206  -3.5453  -0.7101   1.1442
 N8C  H7   H  HCH2   0   0.209  -4.8776   1.3007   0.4581
 N8C  H7A  H  HCH2   0   0.210  -4.8959   0.7186  -1.1912
 N8C  H8   H  HCH3   0   0.215  -6.1374  -1.3453  -0.4480
 N8C  H8A  H  HCH3   0   0.215  -6.1205  -0.7488   1.2085
 N8C  H8B  H  HCH3   0   0.225  -7.0212   0.1193  -0.0307

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
 N8C  O1  N1   double  1.206  0.020  1.206
 N8C  N1  O2   single  1.208  0.020  1.208
 N8C  N1  C1   single  1.494  0.020  1.494
 N8C  C1  C2   single  1.511  0.020  1.511
 N8C  C2  C3   single  1.526  0.020  1.526
 N8C  C3  C4   single  1.523  0.020  1.523
 N8C  C4  C5   single  1.524  0.020  1.524
 N8C  C5  C6   single  1.524  0.020  1.524
 N8C  C6  C7   single  1.524  0.020  1.524
 N8C  C7  C8   single  1.523  0.020  1.523
 N8C  C1  H1   single  0.970  0.020  1.090
 N8C  C1  H1A  single  0.970  0.020  1.090
 N8C  C2  H2   single  0.970  0.020  1.090
 N8C  C2  H2A  single  0.970  0.020  1.090
 N8C  C3  H3   single  0.970  0.020  1.090
 N8C  C3  H3A  single  0.970  0.020  1.090
 N8C  C4  H4   single  0.970  0.020  1.090
 N8C  C4  H4A  single  0.970  0.020  1.090
 N8C  C5  H5   single  0.970  0.020  1.090
 N8C  C5  H5A  single  0.970  0.020  1.090
 N8C  C6  H6   single  0.970  0.020  1.090
 N8C  C6  H6A  single  0.970  0.020  1.090
 N8C  C7  H7   single  0.970  0.020  1.090
 N8C  C7  H7A  single  0.970  0.020  1.090
 N8C  C8  H8   single  0.970  0.020  1.090
 N8C  C8  H8A  single  0.970  0.020  1.090
 N8C  C8  H8B  single  0.970  0.020  1.090

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
 N8C  C1   N1  O2   116.71  3.000
 N8C  C1   N1  O1   119.18  3.000
 N8C  O2   N1  O1   124.11  3.000
 N8C  H1A  C1  H1   107.52  3.000
 N8C  H1A  C1  C2   112.11  3.000
 N8C  H1   C1  C2   111.90  3.000
 N8C  H1A  C1  N1   105.26  3.000
 N8C  H1   C1  N1   104.85  3.000
 N8C  C2   C1  N1   114.60  3.000
 N8C  H2A  C2  H2   107.47  3.000
 N8C  H2A  C2  C3   109.37  3.000
 N8C  H2   C2  C3   109.53  3.000
 N8C  H2A  C2  C1   110.36  3.000
 N8C  H2   C2  C1   110.22  3.000
 N8C  C3   C2  C1   109.85  3.000
 N8C  H3A  C3  H3   106.36  3.000
 N8C  H3A  C3  C4   109.39  3.000
 N8C  H3   C3  C4   109.36  3.000
 N8C  H3A  C3  C2   109.69  3.000
 N8C  H3   C3  C2   109.39  3.000
 N8C  C4   C3  C2   112.46  3.000
 N8C  H4A  C4  H4   106.23  3.000
 N8C  H4A  C4  C5   109.36  3.000
 N8C  H4   C4  C5   109.36  3.000
 N8C  H4A  C4  C3   109.35  3.000
 N8C  H4   C4  C3   109.35  3.000
 N8C  C5   C4  C3   112.96  3.000
 N8C  H5A  C5  H5   106.17  3.000
 N8C  H5A  C5  C6   109.41  3.000
 N8C  H5   C5  C6   109.28  3.000
 N8C  H5A  C5  C4   109.33  3.000
 N8C  H5   C5  C4   109.23  3.000
 N8C  C6   C5  C4   113.18  3.000
 N8C  H6A  C6  H6   106.10  3.000
 N8C  H6A  C6  C7   109.26  3.000
 N8C  H6   C6  C7   109.20  3.000
 N8C  H6A  C6  C5   109.31  3.000
 N8C  H6   C6  C5   109.40  3.000
 N8C  C7   C6  C5   113.32  3.000
 N8C  H7A  C7  H7   106.10  3.000
 N8C  H7A  C7  C8   109.61  3.000
 N8C  H7   C7  C8   109.44  3.000
 N8C  H7A  C7  C6   109.26  3.000
 N8C  H7   C7  C6   109.29  3.000
 N8C  C8   C7  C6   112.91  3.000
 N8C  H8B  C8  H8A  107.57  3.000
 N8C  H8B  C8  H8   107.57  3.000
 N8C  H8A  C8  H8   107.50  3.000
 N8C  H8B  C8  C7   111.59  3.000
 N8C  H8A  C8  C7   111.14  3.000
 N8C  H8   C8  C7   111.26  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
 N8C  Var_01  C2  C1  N1  O1    -5.09  30.0  3
 N8C  Var_02  C3  C2  C1  N1   179.18  30.0  3
 N8C  Var_03  C4  C3  C2  C1   179.39  30.0  3
 N8C  Var_04  C5  C4  C3  C2   179.17  30.0  3
 N8C  Var_05  C6  C5  C4  C3  -179.76  30.0  3
 N8C  Var_06  C7  C6  C5  C4   179.98  30.0  3
 N8C  Var_07  C8  C7  C6  C5  -178.99  30.0  3
 N8C  Var_08  H8  C8  C7  C6   -59.57  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
 N8C  plan-1  O1  0.020
 N8C  plan-1  N1  0.020
 N8C  plan-1  O2  0.020
 N8C  plan-1  C1  0.020

