# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 23:00:34 2022
#   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  17  10  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  -0.687  -43.2603  -22.2369  13.5891
 NF3  O   O  O2     0  -0.471  -42.0325  -21.0471  11.8366
 NF3  C1  C  CH2    0  -0.195  -42.1269  -22.2638  12.5856
 NF3  C2  C  C      0   0.570  -42.8387  -20.8788  10.7874
 NF3  C3  C  C1     0  -0.375  -42.6023  -19.5791  10.1452
 NF3  C4  C  C1     0  -0.290  -43.3402  -19.1293   9.1255
 NF3  C5  C  C      0   0.381  -44.5196  -19.7896   8.4420
 NF3  O1  O  O      0  -0.459  -43.6448  -21.7054  10.4274
 NF3  O2  O  OC    -1  -0.589  -45.6297  -19.5477   8.9420
 NF3  O3  O  O      0  -0.590  -44.2480  -20.4289   7.4131
 NF3  H1  H  HCH3   0   0.238  -43.2214  -23.1419  14.1963
 NF3  H2  H  HCH3   0   0.233  -43.1742  -21.3821  14.2599
 NF3  H3  H  HCH3   0   0.237  -44.2349  -22.2029  13.1042
 NF3  H4  H  HCH2   0   0.231  -42.2190  -23.1180  11.9130
 NF3  H5  H  HCH2   0   0.243  -41.1695  -22.3458  13.0989
 NF3  H6  H  H      0   0.257  -41.7934  -18.9754  10.5388
 NF3  H7  H  H      0   0.268  -43.0737  -18.1526   8.7282

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  deloc   1.241  0.020  1.241
 NF3  C5  O2  deloc   1.241  0.020  1.241
 NF3  C5  C4  single  1.515  0.020  1.515
 NF3  C4  C3  double  1.337  0.020  1.337
 NF3  C3  C2  single  1.469  0.020  1.469
 NF3  O1  C2  double  1.209  0.020  1.209
 NF3  C2  O   single  1.334  0.020  1.334
 NF3  O   C1  single  1.432  0.020  1.432
 NF3  C1  C   single  1.514  0.020  1.514
 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

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  108.68  3.000
 NF3  H3  C   H1  107.81  3.000
 NF3  H2  C   H1  107.78  3.000
 NF3  H3  C   C1  112.05  3.000
 NF3  H2  C   C1  111.27  3.000
 NF3  H1  C   C1  109.12  3.000
 NF3  C2  O   C1  118.62  3.000
 NF3  H5  C1  H4  107.80  3.000
 NF3  H5  C1  O   104.63  3.000
 NF3  H4  C1  O   110.38  3.000
 NF3  H5  C1  C   110.30  3.000
 NF3  H4  C1  C   111.05  3.000
 NF3  O   C1  C   112.39  3.000
 NF3  O1  C2  C3  125.58  3.000
 NF3  O1  C2  O   123.42  3.000
 NF3  C3  C2  O   111.00  3.000
 NF3  H6  C3  C4  120.12  3.000
 NF3  H6  C3  C2  117.03  3.000
 NF3  C4  C3  C2  122.85  3.000
 NF3  H7  C4  C5  114.67  3.000
 NF3  H7  C4  C3  116.47  3.000
 NF3  C5  C4  C3  128.86  3.000
 NF3  O3  C5  O2  129.04  3.000
 NF3  O2  C5  C4  115.44  3.000
 NF3  O3  C5  C4  115.35  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  Var_01  C5  C4  C3  C2     0.65   0.0  2
 NF3  Var_02  C4  C3  C2  O   -175.48  30.0  1
 NF3  Var_03  C3  C2  O   C1   179.96  30.0  1
 NF3  Var_04  O3  C5  C4  C3   -95.67  30.0  2
 NF3  Var_05  H1  C   C1  O   -174.32  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-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

