# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 06:42:31 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 4-[(E)-2-nitroethenyl]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1)/C=C/[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
 P81  P81  4-[(E)-2-nitroethenyl]phenol  ligand  19  12  .  2021-08-19  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P81
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
 P81  C1    C  C1     0  -0.058  -1.9702   0.4162   0.0077
 P81  N1    N  N      1   0.325  -3.3533   0.0667  -0.0309
 P81  O1    O  O      0  -0.492  -3.6849  -1.1007  -0.0490
 P81  C2    C  C1     0  -0.227  -1.0190  -0.5260  -0.0029
 P81  O2    O  O     -1  -0.324  -4.1468   0.9874  -0.0426
 P81  C1'   C  CR6    0   0.071   0.4059  -0.2868   0.0308
 P81  C2'   C  CR16   0  -0.269   0.9753   0.9920   0.0921
 P81  C3'   C  CR16   0  -0.352   2.3420   1.1613   0.1266
 P81  C4'   C  CR6    0   0.443   3.1885   0.0480   0.0964
 P81  O4'   O  OH1    0  -0.706   4.5209   0.1580   0.1273
 P81  C5'   C  CR16   0  -0.270   2.6407  -1.2336   0.0363
 P81  C6'   C  CR16   0  -0.332   1.2699  -1.3883   0.0035
 P81  H1    H  H      0   0.309  -1.8033   1.4815   0.0515
 P81  H2    H  H      0   0.313  -1.3244  -1.5658  -0.0415
 P81  H2'   H  HCR6   0   0.283   0.3472   1.8731   0.1157
 P81  H3'   H  HCR6   0   0.274   2.7584   2.1608   0.1749
 P81  HO4'  H  HOH1   0   0.461   4.7882   1.0841   0.1694
 P81  H5'   H  HCR6   0   0.289   3.2925  -2.0971   0.0113
 P81  H6'   H  HCR6   0   0.260   0.8563  -2.3885  -0.0428

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
 P81  C1   C2    double    1.339  0.020  1.339
 P81  N1   C1    single    1.427  0.020  1.427
 P81  N1   O1    double    1.214  0.020  1.214
 P81  C2   C1'   single    1.445  0.020  1.445
 P81  O2   N1    single    1.215  0.020  1.215
 P81  C1'  C6'   aromatic  1.400  0.020  1.400
 P81  C2'  C1'   aromatic  1.401  0.020  1.401
 P81  C2'  C3'   aromatic  1.378  0.020  1.378
 P81  C3'  C4'   aromatic  1.399  0.020  1.399
 P81  C4'  C5'   aromatic  1.395  0.020  1.395
 P81  C4'  O4'   single    1.337  0.020  1.337
 P81  C6'  C5'   aromatic  1.380  0.020  1.380
 P81  C1   H1    single    0.930  0.020  1.080
 P81  C2   H2    single    0.930  0.020  1.080
 P81  C2'  H2'   single    0.930  0.020  1.080
 P81  C3'  H3'   single    0.930  0.020  1.080
 P81  O4'  HO4'  single    0.850  0.020  0.980
 P81  C5'  H5'   single    0.930  0.020  1.080
 P81  C6'  H6'   single    0.930  0.020  1.080

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
 P81  H1    C1   C2   125.82  3.000
 P81  H1    C1   N1   113.12  3.000
 P81  C2    C1   N1   121.06  3.000
 P81  O2    N1   O1   123.37  3.000
 P81  O2    N1   C1   116.58  3.000
 P81  O1    N1   C1   120.05  3.000
 P81  H2    C2   C1'  115.92  3.000
 P81  H2    C2   C1   118.36  3.000
 P81  C1'   C2   C1   125.71  3.000
 P81  C6'   C1'  C2'  117.91  3.000
 P81  C2'   C1'  C2   123.55  3.000
 P81  C6'   C1'  C2   118.54  3.000
 P81  H2'   C2'  C3'  118.37  3.000
 P81  H2'   C2'  C1'  120.54  3.000
 P81  C3'   C2'  C1'  121.09  3.000
 P81  H3'   C3'  C4'  120.16  3.000
 P81  H3'   C3'  C2'  119.71  3.000
 P81  C4'   C3'  C2'  120.13  3.000
 P81  C5'   C4'  O4'  117.89  3.000
 P81  O4'   C4'  C3'  122.47  3.000
 P81  C5'   C4'  C3'  119.63  3.000
 P81  HO4'  O4'  C4'  110.85  3.000
 P81  H5'   C5'  C6'  120.55  3.000
 P81  H5'   C5'  C4'  119.84  3.000
 P81  C6'   C5'  C4'  119.61  3.000
 P81  H6'   C6'  C5'  118.93  3.000
 P81  H6'   C6'  C1'  119.44  3.000
 P81  C5'   C6'  C1'  121.63  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
 P81  CONST_01  C4'  C5'  C6'  C1'     0.00   0.0  0
 P81  CONST_02  C4'  C3'  C2'  C1'     0.00   0.0  0
 P81  CONST_03  C5'  C6'  C1'  C2'     0.00   0.0  0
 P81  CONST_04  C5'  C4'  C3'  C2'     0.00   0.0  0
 P81  CONST_05  C6'  C1'  C2'  C3'     0.00   0.0  0
 P81  CONST_06  C6'  C5'  C4'  C3'     0.00   0.0  0
 P81  CONST_07  C5'  C6'  C1'  C2    180.00   0.0  0
 P81  CONST_08  C3'  C2'  C1'  C2    180.00   0.0  0
 P81  CONST_09  O4'  C4'  C3'  C2'   180.00   0.0  0
 P81  CONST_10  C6'  C5'  C4'  O4'   180.00   0.0  0
 P81  CONST_11  H5'  C5'  C6'  C1'   180.00   0.0  0
 P81  CONST_12  H3'  C3'  C2'  C1'   180.00   0.0  0
 P81  CONST_13  H6'  C6'  C1'  C2'   180.00   0.0  0
 P81  CONST_14  H2'  C2'  C3'  C4'   180.00   0.0  0
 P81  Var_01    C6'  C1'  C2   C1   -179.52  30.0  2
 P81  Var_02    C1'  C2   C1   N1    179.89   0.0  2
 P81  Var_03    C2   C1   N1   O1      1.37  30.0  2

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
 P81  plan-1  C2   0.020
 P81  plan-1  C1'  0.020
 P81  plan-1  C2'  0.020
 P81  plan-1  C3'  0.020
 P81  plan-1  C4'  0.020
 P81  plan-1  O4'  0.020
 P81  plan-1  C5'  0.020
 P81  plan-1  C6'  0.020
 P81  plan-1  H2'  0.020
 P81  plan-1  H3'  0.020
 P81  plan-1  H5'  0.020
 P81  plan-1  H6'  0.020
 P81  plan-2  C1   0.020
 P81  plan-2  N1   0.020
 P81  plan-2  C2   0.020
 P81  plan-2  C1'  0.020
 P81  plan-2  H1   0.020
 P81  plan-2  H2   0.020
 P81  plan-3  C1   0.020
 P81  plan-3  N1   0.020
 P81  plan-3  O1   0.020
 P81  plan-3  O2   0.020

