# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 02:03:14 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: 4-nitrobutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCC[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
 4NI  4NI  '4-nitrobutanoic acid     '  ligand  15  9  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4NI
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
 4NI  C1   C  C      0   0.421   2.5740   0.0819  -0.0697
 4NI  C2   C  CH2    0  -0.595   1.2492  -0.6948  -0.1994
 4NI  C3   C  CH2    0  -0.450  -0.0085   0.1468  -0.0359
 4NI  C4   C  CH2    0  -0.315  -1.2260  -0.7372  -0.1812
 4NI  O11  O  O      0  -0.605   2.5112   1.2944   0.2091
 4NI  O12  O  OC    -1  -0.628   3.6118  -0.5859  -0.2552
 4NI  N5   N  N      1   0.437  -2.5336  -0.0265  -0.0457
 4NI  O51  O  O      0  -0.386  -2.5395   1.1441   0.2431
 4NI  O52  O  O     -1  -0.396  -3.5319  -0.6824  -0.2306
 4NI  H21  H  HCH2   0   0.229   1.2404  -1.1997  -1.1717
 4NI  H22  H  HCH2   0   0.231   1.2564  -1.5021   0.5419
 4NI  H31  H  HCH2   0   0.237  -0.0061   0.6291   0.9420
 4NI  H32  H  HCH2   0   0.236  -0.0265   0.9386  -0.7862
 4NI  H41  H  HCH2   0   0.291  -1.2676  -1.2256  -1.1556
 4NI  H42  H  HCH2   0   0.294  -1.2546  -1.5219   0.5772

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
 4NI  C1  C2   single  1.541  0.020  1.541
 4NI  C1  O11  deloc   1.246  0.020  1.246
 4NI  C1  O12  deloc   1.248  0.020  1.248
 4NI  C2  C3   single  1.522  0.020  1.522
 4NI  C3  C4   single  1.512  0.020  1.512
 4NI  C4  N5   single  1.494  0.020  1.494
 4NI  N5  O51  double  1.206  0.020  1.206
 4NI  N5  O52  single  1.209  0.020  1.209
 4NI  C2  H21  single  0.970  0.020  1.090
 4NI  C2  H22  single  0.970  0.020  1.090
 4NI  C3  H31  single  0.970  0.020  1.090
 4NI  C3  H32  single  0.970  0.020  1.090
 4NI  C4  H41  single  0.970  0.020  1.090
 4NI  C4  H42  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
 4NI  O12  C1  O11  126.58  3.000
 4NI  O12  C1  C2   115.63  3.000
 4NI  O11  C1  C2   117.78  3.000
 4NI  H22  C2  H21  105.12  3.000
 4NI  H22  C2  C3   109.87  3.000
 4NI  H21  C2  C3   110.09  3.000
 4NI  H22  C2  C1   107.98  3.000
 4NI  H21  C2  C1   108.29  3.000
 4NI  C3   C2  C1   114.99  3.000
 4NI  H32  C3  H31  107.20  3.000
 4NI  H32  C3  C4   110.19  3.000
 4NI  H31  C3  C4   110.28  3.000
 4NI  H32  C3  C2   109.94  3.000
 4NI  H31  C3  C2   109.83  3.000
 4NI  C4   C3  C2   109.38  3.000
 4NI  H42  C4  H41  107.32  3.000
 4NI  H42  C4  N5   104.82  3.000
 4NI  H41  C4  N5   105.10  3.000
 4NI  H42  C4  C3   112.01  3.000
 4NI  H41  C4  C3   112.24  3.000
 4NI  N5   C4  C3   114.71  3.000
 4NI  O52  N5  O51  124.01  3.000
 4NI  O52  N5  C4   116.80  3.000
 4NI  O51  N5  C4   119.19  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
 4NI  Var_01  C4   C3  C2  C1  -179.81  30.0  3
 4NI  Var_02  N5   C4  C3  C2  -179.79  30.0  3
 4NI  Var_03  O11  C1  C2  C3     2.97  30.0  2
 4NI  Var_04  O51  N5  C4  C3    -4.46  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
 4NI  plan-1  C1   0.020
 4NI  plan-1  C2   0.020
 4NI  plan-1  O11  0.020
 4NI  plan-1  O12  0.020
 4NI  plan-2  C4   0.020
 4NI  plan-2  N5   0.020
 4NI  plan-2  O51  0.020
 4NI  plan-2  O52  0.020

