# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 05:52:18 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 3-[(E)-2-nitroethenyl]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cccc(/C=C/[N+]([O-])=O)c1
#
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
 P80  P80  3-[(E)-2-nitroethenyl]phenol  ligand  19  12  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_P80
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
 P80  C1    C  C1     0  -0.106  -1.9285  -0.3527   0.0115
 P80  N1    N  N      1   0.404  -3.2359   0.2361   0.0262
 P80  O1    O  O      0  -0.400  -4.1729  -0.5332  -0.0216
 P80  C2    C  C1     0  -0.268  -0.8312   0.4049   0.0541
 P80  O2    O  O     -1  -0.402  -3.3558   1.4404   0.0843
 P80  C1'   C  CR6    0   0.156   0.5349  -0.0964   0.0438
 P80  C2'   C  CR16   0  -0.435   1.5653   0.8441   0.1024
 P80  C3'   C  CR6    0   0.383   2.8960   0.4404   0.0975
 P80  O3'   O  OH1    0  -0.626   3.9179   1.3132   0.1521
 P80  C4'   C  CR16   0  -0.336   3.1998  -0.9173   0.0324
 P80  C5'   C  CR16   0  -0.220   2.1743  -1.8504  -0.0261
 P80  C6'   C  CR16   0  -0.333   0.8476  -1.4567  -0.0211
 P80  H1    H  H      0   0.312  -1.9508  -1.4305  -0.0348
 P80  H2    H  H      0   0.304  -0.9417   1.4823   0.1011
 P80  H2'   H  HCR6   0   0.283   1.3226   1.9002   0.1537
 P80  HO3'  H  HOH1   0   0.478   3.5898   2.2191   0.1833
 P80  H4'   H  HCR6   0   0.275   4.2344  -1.2369   0.0269
 P80  H5'   H  HCR6   0   0.270   2.4195  -2.9029  -0.0770
 P80  H6'   H  HCR6   0   0.262   0.0701  -2.2066  -0.0676

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
 P80  C1   N1    single    1.434  0.020  1.434
 P80  C1   C2    double    1.334  0.020  1.334
 P80  N1   O2    single    1.212  0.020  1.212
 P80  O1   N1    double    1.213  0.020  1.213
 P80  C1'  C2    single    1.455  0.020  1.455
 P80  C1'  C2'   aromatic  1.396  0.020  1.396
 P80  C3'  C2'   aromatic  1.391  0.020  1.391
 P80  C3'  O3'   single    1.345  0.020  1.345
 P80  C4'  C3'   aromatic  1.393  0.020  1.393
 P80  C5'  C4'   aromatic  1.388  0.020  1.388
 P80  C5'  C6'   aromatic  1.384  0.020  1.384
 P80  C6'  C1'   aromatic  1.397  0.020  1.397
 P80  C1   H1    single    0.930  0.020  1.080
 P80  C2   H2    single    0.930  0.020  1.080
 P80  C2'  H2'   single    0.930  0.020  1.080
 P80  O3'  HO3'  single    0.850  0.020  0.980
 P80  C4'  H4'   single    0.930  0.020  1.080
 P80  C5'  H5'   single    0.930  0.020  1.080
 P80  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
 P80  H1    C1   C2   125.84  3.000
 P80  H1    C1   N1   113.07  3.000
 P80  C2    C1   N1   121.09  3.000
 P80  O2    N1   O1   123.75  3.000
 P80  O1    N1   C1   116.32  3.000
 P80  O2    N1   C1   119.93  3.000
 P80  H2    C2   C1'  115.99  3.000
 P80  H2    C2   C1   118.81  3.000
 P80  C1'   C2   C1   125.20  3.000
 P80  C6'   C1'  C2'  119.51  3.000
 P80  C6'   C1'  C2   123.07  3.000
 P80  C2'   C1'  C2   117.42  3.000
 P80  H2'   C2'  C3'  119.79  3.000
 P80  H2'   C2'  C1'  119.52  3.000
 P80  C3'   C2'  C1'  120.69  3.000
 P80  C4'   C3'  O3'  117.95  3.000
 P80  C4'   C3'  C2'  119.47  3.000
 P80  O3'   C3'  C2'  122.58  3.000
 P80  HO3'  O3'  C3'  110.64  3.000
 P80  H4'   C4'  C5'  120.49  3.000
 P80  H4'   C4'  C3'  119.76  3.000
 P80  C5'   C4'  C3'  119.75  3.000
 P80  H5'   C5'  C6'  119.62  3.000
 P80  H5'   C5'  C4'  119.25  3.000
 P80  C6'   C5'  C4'  121.13  3.000
 P80  H6'   C6'  C5'  119.46  3.000
 P80  H6'   C6'  C1'  121.09  3.000
 P80  C5'   C6'  C1'  119.45  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
 P80  CONST_01  C4'  C3'  C2'  C1'     0.00   0.0  0
 P80  CONST_02  C4'  C5'  C6'  C1'     0.00   0.0  0
 P80  CONST_03  C5'  C6'  C1'  C2'     0.00   0.0  0
 P80  CONST_04  C5'  C4'  C3'  C2'     0.00   0.0  0
 P80  CONST_05  C6'  C1'  C2'  C3'     0.00   0.0  0
 P80  CONST_06  C6'  C5'  C4'  C3'     0.00   0.0  0
 P80  CONST_07  C3'  C2'  C1'  C2    180.00   0.0  0
 P80  CONST_08  C5'  C6'  C1'  C2    180.00   0.0  0
 P80  CONST_09  O3'  C3'  C2'  C1'   180.00   0.0  0
 P80  CONST_10  C5'  C4'  C3'  O3'   180.00   0.0  0
 P80  CONST_11  H5'  C5'  C6'  C1'   180.00   0.0  0
 P80  CONST_12  H6'  C6'  C1'  C2'   180.00   0.0  0
 P80  CONST_13  H4'  C4'  C3'  C2'   180.00   0.0  0
 P80  CONST_14  H2'  C2'  C3'  C4'   180.00   0.0  0
 P80  Var_01    C2'  C1'  C2   C1   -179.60  30.0  2
 P80  Var_02    C1'  C2   C1   N1    179.99   0.0  2
 P80  Var_03    C2   C1   N1   O1    179.68  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
 P80  plan-1  C2   0.020
 P80  plan-1  C1'  0.020
 P80  plan-1  C2'  0.020
 P80  plan-1  C3'  0.020
 P80  plan-1  O3'  0.020
 P80  plan-1  C4'  0.020
 P80  plan-1  C5'  0.020
 P80  plan-1  C6'  0.020
 P80  plan-1  H2'  0.020
 P80  plan-1  H4'  0.020
 P80  plan-1  H5'  0.020
 P80  plan-1  H6'  0.020
 P80  plan-2  C1   0.020
 P80  plan-2  N1   0.020
 P80  plan-2  C2   0.020
 P80  plan-2  C1'  0.020
 P80  plan-2  H1   0.020
 P80  plan-2  H2   0.020
 P80  plan-3  C1   0.020
 P80  plan-3  N1   0.020
 P80  plan-3  O1   0.020
 P80  plan-3  O2   0.020

