# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 04:41:24 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  16  9  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

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   0.559   2.4849   0.1071   0.0334
 4NI  C2    C  CH2    0  -0.592   1.2322  -0.7044  -0.1517
 4NI  C3    C  CH2    0  -0.465  -0.0346   0.1217   0.0142
 4NI  C4    C  CH2    0  -0.316  -1.2321  -0.7797  -0.1837
 4NI  O11   O  O      0  -0.441   2.5166   1.2824   0.2990
 4NI  O12   O  OH1    0  -0.595   3.5764  -0.6314  -0.1322
 4NI  N5    N  N      1   0.439  -2.5461  -0.0832  -0.0550
 4NI  O51   O  O      0  -0.382  -2.5640   1.0850   0.2420
 4NI  O52   O  O     -1  -0.390  -3.5337  -0.7487  -0.2555
 4NI  H21   H  HCH2   0   0.288   1.2695  -1.1695  -1.1415
 4NI  H22   H  HCH2   0   0.289   1.2555  -1.5327   0.5635
 4NI  H31   H  HCH2   0   0.261  -0.0574   0.5698   1.0077
 4NI  H32   H  HCH2   0   0.261  -0.0469   0.9327  -0.7148
 4NI  H41   H  HCH2   0   0.301  -1.2453  -1.2374  -1.1735
 4NI  H42   H  HCH2   0   0.303  -1.2652  -1.5859   0.5509
 4NI  HO12  H  HOH1   0   0.481   4.3671  -0.0847  -0.0120

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  1.504  0.020  1.504
 4NI  C1   O11   double  1.205  0.020  1.205
 4NI  C1   O12   single  1.328  0.020  1.328
 4NI  C2   C3    single  1.521  0.020  1.521
 4NI  C3   C4    single  1.512  0.020  1.512
 4NI  C4   N5    single  1.493  0.020  1.493
 4NI  N5   O51   double  1.205  0.020  1.205
 4NI  N5   O52   single  1.208  0.020  1.208
 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
 4NI  O12  HO12  single  0.850  0.020  0.980

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  123.23  3.000
 4NI  O12   C1   C2   111.66  3.000
 4NI  O11   C1   C2   125.11  3.000
 4NI  H22   C2   H21  105.58  3.000
 4NI  H22   C2   C3   110.94  3.000
 4NI  H21   C2   C3   110.96  3.000
 4NI  H22   C2   C1   108.07  3.000
 4NI  H21   C2   C1   108.20  3.000
 4NI  C3    C2   C1   112.78  3.000
 4NI  H32   C3   H31  107.66  3.000
 4NI  H32   C3   C4   110.30  3.000
 4NI  H31   C3   C4   110.35  3.000
 4NI  H32   C3   C2   109.89  3.000
 4NI  H31   C3   C2   109.87  3.000
 4NI  C4    C3   C2   108.75  3.000
 4NI  H42   C4   H41  107.49  3.000
 4NI  H42   C4   N5   105.07  3.000
 4NI  H41   C4   N5   105.27  3.000
 4NI  H42   C4   C3   112.11  3.000
 4NI  H41   C4   C3   112.25  3.000
 4NI  N5    C4   C3   114.06  3.000
 4NI  HO12  O12  C1   109.96  3.000
 4NI  O52   N5   O51  124.25  3.000
 4NI  O52   N5   C4   116.64  3.000
 4NI  O51   N5   C4   119.11  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  CONST_01  HO12  O12  C1  C2   180.00   0.0  0
 4NI  Var_01    C4    C3   C2  C1  -179.77  30.0  3
 4NI  Var_02    N5    C4   C3  C2  -179.61  30.0  3
 4NI  Var_03    O11   C1   C2  C3     0.76  30.0  2
 4NI  Var_04    O51   N5   C4  C3    -3.06  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-1  HO12  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

