# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 16:14:52 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: [(1E)-1-nitroprop-1-en-2-yl]benzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=C/[N](=O)=O)\c1ccccc1
#
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
 1L5  1L5  '[(1E)-1-nitroprop-1-en-2-yl]benzene'  ligand  21  12  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1L5
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
 1L5  C1  C  C     0   0.078  -0.5088  -0.4074   0.1820
 1L5  C2  C  CR6   0   0.059   0.9374  -0.1249   0.0747
 1L5  C3  C  CR16  0  -0.284   1.7912  -1.0704  -0.4981
 1L5  C4  C  CR16  0  -0.238   3.1439  -0.8039  -0.6382
 1L5  C5  C  CR16  0  -0.254   3.6695   0.3995  -0.1851
 1L5  C6  C  CR16  0  -0.240   2.8324   1.3378   0.4035
 1L5  C7  C  CR16  0  -0.291   1.4756   1.0813   0.5282
 1L5  C8  C  C1    0  -0.136  -1.3322   0.6178  -0.0943
 1L5  O1  O  O     0  -0.399  -3.3347  -0.4669   0.1873
 1L5  N   N  N     0   0.401  -2.7570   0.5772  -0.0293
 1L5  O   O  O     0  -0.411  -3.3328   1.6322  -0.2102
 1L5  C   C  CH3   0  -0.723  -0.9166  -1.7938   0.5758
 1L5  H1  H  HCR6  0   0.270   1.3971  -2.0117  -0.8594
 1L5  H2  H  HCR6  0   0.265   3.7890  -1.5397  -1.0999
 1L5  H3  H  HCR6  0   0.265   4.7280   0.6014  -0.2841
 1L5  H4  H  HCR6  0   0.265   3.2357   2.2702   0.7755
 1L5  H5  H  HCR6  0   0.267   0.8384   1.8128   1.0089
 1L5  H6  H  H     0   0.303  -0.9670   1.5860  -0.4008
 1L5  H7  H  HCH3  0   0.277  -1.5786  -1.7766   1.4400
 1L5  H8  H  HCH3  0   0.272  -1.4533  -2.2977  -0.2277
 1L5  H9  H  HCH3  0   0.255  -0.0475  -2.3912   0.8371

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
 1L5  O1  N   double    1.213  0.020  1.213
 1L5  N   O   double    1.215  0.020  1.215
 1L5  N   C8  single    1.427  0.020  1.427
 1L5  C8  C1  double    1.344  0.020  1.344
 1L5  C3  C4  aromatic  1.386  0.020  1.386
 1L5  C3  C2  aromatic  1.397  0.020  1.397
 1L5  C1  C   single    1.498  0.020  1.498
 1L5  C1  C2  single    1.477  0.020  1.477
 1L5  C4  C5  aromatic  1.389  0.020  1.389
 1L5  C2  C7  aromatic  1.396  0.020  1.396
 1L5  C5  C6  aromatic  1.388  0.020  1.388
 1L5  C7  C6  aromatic  1.386  0.020  1.386
 1L5  C3  H1  single    0.930  0.020  1.080
 1L5  C4  H2  single    0.930  0.020  1.080
 1L5  C5  H3  single    0.930  0.020  1.080
 1L5  C6  H4  single    0.930  0.020  1.080
 1L5  C7  H5  single    0.930  0.020  1.080
 1L5  C8  H6  single    0.930  0.020  1.080
 1L5  C   H7  single    0.970  0.020  1.090
 1L5  C   H8  single    0.970  0.020  1.090
 1L5  C   H9  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
 1L5  C   C1  C8  126.40  3.000
 1L5  C   C1  C2  117.56  3.000
 1L5  C8  C1  C2  116.04  3.000
 1L5  C7  C2  C3  118.83  3.000
 1L5  C7  C2  C1  121.26  3.000
 1L5  C3  C2  C1  119.91  3.000
 1L5  H1  C3  C4  119.26  3.000
 1L5  H1  C3  C2  120.19  3.000
 1L5  C4  C3  C2  120.53  3.000
 1L5  H2  C4  C5  120.18  3.000
 1L5  H2  C4  C3  119.63  3.000
 1L5  C5  C4  C3  120.20  3.000
 1L5  H3  C5  C6  120.16  3.000
 1L5  H3  C5  C4  120.13  3.000
 1L5  C6  C5  C4  119.71  3.000
 1L5  H4  C6  C7  119.56  3.000
 1L5  H4  C6  C5  120.23  3.000
 1L5  C7  C6  C5  120.21  3.000
 1L5  H5  C7  C6  119.40  3.000
 1L5  H5  C7  C2  120.06  3.000
 1L5  C6  C7  C2  120.52  3.000
 1L5  H6  C8  N   112.11  3.000
 1L5  H6  C8  C1  122.39  3.000
 1L5  N   C8  C1  125.51  3.000
 1L5  O   N   O1  123.24  3.000
 1L5  O   N   C8  116.20  3.000
 1L5  O1  N   C8  120.55  3.000
 1L5  H9  C   H8  108.48  3.000
 1L5  H9  C   H7  107.70  3.000
 1L5  H8  C   H7  107.04  3.000
 1L5  H9  C   C1  110.76  3.000
 1L5  H8  C   C1  111.61  3.000
 1L5  H7  C   C1  111.08  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
 1L5  CONST_01  C5  C4  C3  C2     0.00   0.0  0
 1L5  CONST_02  C5  C6  C7  C2     0.00   0.0  0
 1L5  CONST_03  C6  C5  C4  C3     0.00   0.0  0
 1L5  CONST_04  C6  C7  C2  C3     0.00   0.0  0
 1L5  CONST_05  C7  C2  C3  C4     0.00   0.0  0
 1L5  CONST_06  C7  C6  C5  C4     0.00   0.0  0
 1L5  CONST_07  C4  C3  C2  C1   180.00   0.0  0
 1L5  CONST_08  C6  C7  C2  C1   180.00   0.0  0
 1L5  CONST_09  H2  C4  C3  C2   180.00   0.0  0
 1L5  CONST_10  H4  C6  C7  C2   180.00   0.0  0
 1L5  CONST_11  H3  C5  C4  C3   180.00   0.0  0
 1L5  CONST_12  H5  C7  C2  C3   180.00   0.0  0
 1L5  CONST_13  H1  C3  C4  C5   180.00   0.0  0
 1L5  Var_01    C8  C1  C2  C3  -139.00  30.0  3
 1L5  Var_02    N   C8  C1  C2  -178.72   0.0  2
 1L5  Var_03    H7  C   C1  C2   125.76  30.0  3
 1L5  Var_04    O1  N   C8  C1    -6.18  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
 1L5  plan-1  C1  0.020
 1L5  plan-1  C2  0.020
 1L5  plan-1  C3  0.020
 1L5  plan-1  C4  0.020
 1L5  plan-1  C5  0.020
 1L5  plan-1  C6  0.020
 1L5  plan-1  C7  0.020
 1L5  plan-1  H1  0.020
 1L5  plan-1  H2  0.020
 1L5  plan-1  H3  0.020
 1L5  plan-1  H4  0.020
 1L5  plan-1  H5  0.020
 1L5  plan-2  C8  0.020
 1L5  plan-2  O1  0.020
 1L5  plan-2  N   0.020
 1L5  plan-2  O   0.020
 1L5  plan-3  C1  0.020
 1L5  plan-3  C2  0.020
 1L5  plan-3  C8  0.020
 1L5  plan-3  N   0.020
 1L5  plan-3  C   0.020
 1L5  plan-3  H6  0.020

