# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 07:34:48 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 4-nitrophenyl acetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Oc1ccc(cc1)[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
 K4V  K4V  '4-nitrophenyl acetate    '  ligand  20  13  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_K4V
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
 K4V  C1   C  CR6    0   0.254  -1.6930   0.0589   0.0838
 K4V  C2   C  CR16   0  -0.263  -1.0215  -1.0983   0.4521
 K4V  C3   C  CR16   0  -0.307   0.3502  -1.0530   0.6211
 K4V  C4   C  CR6    0   0.397   1.0227   0.1432   0.4239
 K4V  C5   C  CR16   0  -0.308   0.3479   1.2962   0.0551
 K4V  C6   C  CR16   0  -0.263  -1.0244   1.2584  -0.1138
 K4V  C15  C  C      0   0.549   3.2010  -0.1303  -0.3787
 K4V  C16  C  CH3    0  -0.774   4.6313  -0.0134   0.0325
 K4V  N10  N  N      1   0.331  -3.1351   0.0134  -0.0968
 K4V  O11  O  O     -1  -0.377  -3.6927  -1.0479   0.0542
 K4V  O13  O  O      0  -0.376  -3.7035   1.0386  -0.3892
 K4V  O14  O  O2     0  -0.489   2.3760   0.2048   0.6434
 K4V  O17  O  O      0  -0.413   2.7837  -0.4700  -1.4489
 K4V  H1   H  HCR6   0   0.306  -1.5484  -2.0278   0.6099
 K4V  H2   H  HCR6   0   0.296   0.8885  -1.9434   0.9166
 K4V  H3   H  HCR6   0   0.295   0.8867   2.2224  -0.0927
 K4V  H4   H  HCR6   0   0.306  -1.5513   2.1565  -0.3999
 K4V  H5   H  HCH3   0   0.283   4.8452  -0.7072   0.8463
 K4V  H6   H  HCH3   0   0.271   5.2835  -0.2371  -0.8062
 K4V  H7   H  HCH3   0   0.281   4.8425   0.9916   0.3974

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
 K4V  O11  N10  single    1.208  0.020  1.208
 K4V  O13  N10  double    1.208  0.020  1.208
 K4V  N10  C1   single    1.454  0.020  1.454
 K4V  C6   C1   aromatic  1.387  0.020  1.387
 K4V  C6   C5   aromatic  1.383  0.020  1.383
 K4V  C1   C2   aromatic  1.388  0.020  1.388
 K4V  C5   C4   aromatic  1.386  0.020  1.386
 K4V  C16  C15  single    1.493  0.020  1.493
 K4V  C2   C3   aromatic  1.383  0.020  1.383
 K4V  C4   C3   aromatic  1.386  0.020  1.386
 K4V  C4   O14  single    1.372  0.020  1.372
 K4V  C15  O14  single    1.356  0.020  1.356
 K4V  C15  O17  double    1.198  0.020  1.198
 K4V  C2   H1   single    0.930  0.020  1.080
 K4V  C3   H2   single    0.930  0.020  1.080
 K4V  C5   H3   single    0.930  0.020  1.080
 K4V  C6   H4   single    0.930  0.020  1.080
 K4V  C16  H5   single    0.970  0.020  1.090
 K4V  C16  H6   single    0.970  0.020  1.090
 K4V  C16  H7   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
 K4V  N10  C1   C6   119.17  3.000
 K4V  C6   C1   C2   121.71  3.000
 K4V  N10  C1   C2   119.13  3.000
 K4V  H1   C2   C3   119.62  3.000
 K4V  H1   C2   C1   121.36  3.000
 K4V  C3   C2   C1   119.02  3.000
 K4V  H2   C3   C4   120.51  3.000
 K4V  H2   C3   C2   120.01  3.000
 K4V  C4   C3   C2   119.47  3.000
 K4V  O14  C4   C5   119.04  3.000
 K4V  O14  C4   C3   119.62  3.000
 K4V  C5   C4   C3   121.30  3.000
 K4V  H3   C5   C6   120.06  3.000
 K4V  H3   C5   C4   120.41  3.000
 K4V  C6   C5   C4   119.53  3.000
 K4V  H4   C6   C5   119.59  3.000
 K4V  H4   C6   C1   121.44  3.000
 K4V  C5   C6   C1   118.97  3.000
 K4V  O17  C15  O14  122.12  3.000
 K4V  O17  C15  C16  127.02  3.000
 K4V  O14  C15  C16  110.86  3.000
 K4V  H7   C16  H6   109.40  3.000
 K4V  H7   C16  H5   107.39  3.000
 K4V  H6   C16  H5   109.12  3.000
 K4V  H7   C16  C15  110.49  3.000
 K4V  H6   C16  C15  110.28  3.000
 K4V  H5   C16  C15  110.10  3.000
 K4V  O13  N10  O11  123.95  3.000
 K4V  O13  N10  C1   118.04  3.000
 K4V  O11  N10  C1   118.01  3.000
 K4V  C15  O14  C4   117.94  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
 K4V  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 K4V  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 K4V  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 K4V  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 K4V  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 K4V  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 K4V  CONST_07  O14  C4   C3   C2    180.00   0.0  0
 K4V  CONST_08  N10  C1   C2   C3    180.00   0.0  0
 K4V  CONST_09  N10  C1   C6   C5    180.00   0.0  0
 K4V  CONST_10  O14  C4   C5   C6    180.00   0.0  0
 K4V  CONST_11  H3   C5   C6   C1    180.00   0.0  0
 K4V  CONST_12  H2   C3   C2   C1    180.00   0.0  0
 K4V  CONST_13  H4   C6   C1   C2    180.00   0.0  0
 K4V  CONST_14  H1   C2   C3   C4    180.00   0.0  0
 K4V  CONST_15  O11  N10  C1   C2      0.00   0.0  0
 K4V  CONST_16  O13  N10  C1   C2    180.00   0.0  0
 K4V  CONST_17  O11  N10  C1   C6    180.00   0.0  0
 K4V  CONST_18  O13  N10  C1   C6      0.00   0.0  0
 K4V  Var_01    C16  C15  O14  C4   -179.77  30.0  1
 K4V  Var_02    H5   C16  C15  O14    62.26  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
 K4V  plan-1  C1   0.020
 K4V  plan-1  C2   0.020
 K4V  plan-1  C3   0.020
 K4V  plan-1  C4   0.020
 K4V  plan-1  C5   0.020
 K4V  plan-1  C6   0.020
 K4V  plan-1  N10  0.020
 K4V  plan-1  O14  0.020
 K4V  plan-1  H1   0.020
 K4V  plan-1  H2   0.020
 K4V  plan-1  H3   0.020
 K4V  plan-1  H4   0.020
 K4V  plan-2  C1   0.020
 K4V  plan-2  N10  0.020
 K4V  plan-2  O11  0.020
 K4V  plan-2  O13  0.020
 K4V  plan-3  C15  0.020
 K4V  plan-3  C16  0.020
 K4V  plan-3  O14  0.020
 K4V  plan-3  O17  0.020

