# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 18:25:58 2021
#   Inital geometry file: a 53 line input string
#   Ligand name: (~{Z})-4-ethoxy-4-oxidanylidene-but-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)\C=C/C(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
 NF3  NF3  '(~{Z})-4-ethoxy-4-oxidanylidene-but-2-enoic acid'  ligand  18  10  .  2022-03-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_NF3
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
 NF3  C   C  CH3   0  -0.686  -43.8399  -22.4375  12.7017
 NF3  O   O  O2    0  -0.456  -42.5963  -20.6996  11.5021
 NF3  C1  C  CH2   0  -0.201  -42.6849  -21.4608  12.7199
 NF3  C2  C  C     0   0.570  -42.0196  -21.2493  10.4494
 NF3  C3  C  C1    0  -0.301  -42.0710  -20.3744   9.2530
 NF3  C4  C  C1    0  -0.286  -43.0695  -19.5604   8.9277
 NF3  C5  C  C     0   0.494  -44.3293  -19.3629   9.6931
 NF3  O1  O  O     0  -0.447  -41.4726  -22.3243  10.4400
 NF3  O2  O  OH1   0  -0.578  -44.9925  -20.4905   9.8827
 NF3  O3  O  O     0  -0.431  -44.7125  -18.2752  10.0406
 NF3  H1  H  HCH3  0   0.244  -43.8906  -22.9386  13.6687
 NF3  H2  H  HCH3  0   0.236  -44.7897  -21.9289  12.5415
 NF3  H3  H  HCH3  0   0.239  -43.7183  -23.2029  11.9368
 NF3  H4  H  HCH2  0   0.242  -41.7388  -21.9689  12.9092
 NF3  H5  H  HCH2  0   0.253  -42.8264  -20.7121  13.4965
 NF3  H6  H  H     0   0.305  -41.2112  -20.4416   8.5984
 NF3  H7  H  H     0   0.317  -42.9801  -18.9491   8.0369
 NF3  H8  H  HOH1  0   0.487  -45.8005  -20.3246  10.3931

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
 NF3  O3  C5  double  1.204  0.020  1.204
 NF3  C5  O2  single  1.322  0.020  1.322
 NF3  C5  C4  single  1.487  0.020  1.487
 NF3  C4  C3  double  1.329  0.020  1.329
 NF3  C3  C2  single  1.483  0.020  1.483
 NF3  O1  C2  double  1.206  0.020  1.206
 NF3  C2  O   single  1.320  0.020  1.320
 NF3  O   C1  single  1.439  0.020  1.439
 NF3  C1  C   single  1.513  0.020  1.513
 NF3  C   H1  single  0.970  0.020  1.090
 NF3  C   H2  single  0.970  0.020  1.090
 NF3  C   H3  single  0.970  0.020  1.090
 NF3  C1  H4  single  0.970  0.020  1.090
 NF3  C1  H5  single  0.970  0.020  1.090
 NF3  C3  H6  single  0.930  0.020  1.080
 NF3  C4  H7  single  0.930  0.020  1.080
 NF3  O2  H8  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
 NF3  H3  C   H2  108.80  3.000
 NF3  H3  C   H1  107.76  3.000
 NF3  H2  C   H1  107.73  3.000
 NF3  H3  C   C1  112.15  3.000
 NF3  H2  C   C1  111.48  3.000
 NF3  H1  C   C1  108.76  3.000
 NF3  C2  O   C1  118.78  3.000
 NF3  H5  C1  H4  108.03  3.000
 NF3  H5  C1  O   104.36  3.000
 NF3  H4  C1  O   109.88  3.000
 NF3  H5  C1  C   110.71  3.000
 NF3  H4  C1  C   111.33  3.000
 NF3  O   C1  C   112.23  3.000
 NF3  O1  C2  C3  122.36  3.000
 NF3  O1  C2  O   125.13  3.000
 NF3  C3  C2  O   112.49  3.000
 NF3  H6  C3  C4  119.13  3.000
 NF3  H6  C3  C2  115.06  3.000
 NF3  C4  C3  C2  125.80  3.000
 NF3  H7  C4  C5  114.70  3.000
 NF3  H7  C4  C3  118.99  3.000
 NF3  C5  C4  C3  126.29  3.000
 NF3  O3  C5  O2  124.71  3.000
 NF3  O2  C5  C4  112.68  3.000
 NF3  O3  C5  C4  122.54  3.000
 NF3  H8  O2  C5  110.33  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
 NF3  CONST_01  H8  O2  C5  C4   180.00   0.0  0
 NF3  Var_01    C5  C4  C3  C2     0.03   0.0  2
 NF3  Var_02    C4  C3  C2  O    -35.27  30.0  2
 NF3  Var_03    C3  C2  O   C1   176.83  30.0  1
 NF3  Var_04    O3  C5  C4  C3   126.41  30.0  2
 NF3  Var_05    H1  C   C1  O   -176.64  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
 NF3  plan-1  C4  0.020
 NF3  plan-1  C5  0.020
 NF3  plan-1  O2  0.020
 NF3  plan-1  O3  0.020
 NF3  plan-1  H8  0.020
 NF3  plan-2  C2  0.020
 NF3  plan-2  C3  0.020
 NF3  plan-2  C4  0.020
 NF3  plan-2  C5  0.020
 NF3  plan-2  H6  0.020
 NF3  plan-2  H7  0.020
 NF3  plan-3  O   0.020
 NF3  plan-3  C2  0.020
 NF3  plan-3  C3  0.020
 NF3  plan-3  O1  0.020

