# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 04:29:47 2022
#   Inital geometry file: a 51 line input string
#   Ligand name: (2E)-2-(2-carbamoylhydrazinylidene)-3,3,3-trifluoropropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)N/N=C(C(O)=O)/C(F)(F)F
#
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
 7QH  7QH  "(2E)-2-(2-carbamoylhydrazinylidene)-3,3,3-trifluoropropanoic acid"  ligand  16  13  .  2022-09-16  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7QH
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
 7QH  C01  C  CT     0   1.017  46.5007  -418.3872  37.6874
 7QH  C02  C  C      0  -0.236  45.3124  -417.6950  38.2901
 7QH  C03  C  C      0   0.443  44.4048  -416.8968  37.3646
 7QH  C04  C  C      0   0.676  44.1121  -417.4129  41.5700
 7QH  F01  F  F      0  -0.316  46.1497  -419.2566  36.7290
 7QH  F02  F  F      0  -0.310  47.2017  -419.0878  38.5852
 7QH  F03  F  F      0  -0.318  47.3603  -417.5149  37.1364
 7QH  N01  N  N      0  -0.174  45.1985  -417.8380  39.5552
 7QH  N02  N  NH1    0  -0.540  44.1977  -417.2657  40.1950
 7QH  N03  N  NH2    0  -0.837  43.0506  -416.7709  42.0973
 7QH  O01  O  OC    -1  -0.546  44.7200  -416.8634  36.1709
 7QH  O02  O  O      0  -0.594  43.4218  -416.3448  37.9143
 7QH  O03  O  O      0  -0.500  44.9197  -418.0478  42.2226
 7QH  H3   H  HNH1   0   0.423  43.5436  -416.7232  39.6135
 7QH  H4   H  HNH2   0   0.405  42.8747  -416.8494  43.0834
 7QH  H5   H  HNH2   0   0.407  42.3585  -416.3010  41.5389

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
 7QH  F01  C01  single  1.341  0.020  1.341
 7QH  O02  C03  deloc   1.254  0.020  1.254
 7QH  O01  C03  deloc   1.235  0.020  1.235
 7QH  C03  C02  single  1.522  0.020  1.522
 7QH  C01  F02  single  1.337  0.020  1.337
 7QH  C01  C02  single  1.502  0.020  1.502
 7QH  C01  F03  single  1.343  0.020  1.343
 7QH  C02  N01  double  1.278  0.020  1.278
 7QH  N01  N02  single  1.319  0.020  1.319
 7QH  N02  C04  single  1.385  0.020  1.385
 7QH  C04  N03  single  1.348  0.020  1.348
 7QH  C04  O03  double  1.217  0.020  1.217
 7QH  N02  H3   single  0.860  0.020  1.020
 7QH  N03  H4   single  0.860  0.020  1.020
 7QH  N03  H5   single  0.860  0.020  1.020

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
 7QH  F03  C01  F02  106.28  3.000
 7QH  F03  C01  F01  107.19  3.000
 7QH  F02  C01  F01  106.11  3.000
 7QH  F03  C01  C02  111.83  3.000
 7QH  F02  C01  C02  112.76  3.000
 7QH  F01  C01  C02  112.25  3.000
 7QH  N01  C02  C03  127.39  3.000
 7QH  N01  C02  C01  114.60  3.000
 7QH  C03  C02  C01  118.00  3.000
 7QH  O02  C03  O01  127.71  3.000
 7QH  O01  C03  C02  116.72  3.000
 7QH  O02  C03  C02  115.57  3.000
 7QH  O03  C04  N03  124.14  3.000
 7QH  O03  C04  N02  123.13  3.000
 7QH  N03  C04  N02  112.72  3.000
 7QH  N02  N01  C02  119.96  3.000
 7QH  H3   N02  N01  115.90  3.000
 7QH  H3   N02  C04  125.25  3.000
 7QH  N01  N02  C04  118.84  3.000
 7QH  H5   N03  H4   117.45  3.000
 7QH  H5   N03  C04  123.17  3.000
 7QH  H4   N03  C04  118.98  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
 7QH  CONST_01  O03  C04  N02  N01     0.00   0.0  0
 7QH  CONST_02  N03  C04  N02  N01   180.00   0.0  0
 7QH  CONST_03  H3   N02  C04  O03   180.00   0.0  0
 7QH  CONST_04  H4   N03  C04  O03     0.00   0.0  0
 7QH  CONST_05  H5   N03  C04  O03   180.00   0.0  0
 7QH  CONST_06  H4   N03  C04  N02   180.00   0.0  0
 7QH  CONST_07  H5   N03  C04  N02     0.00   0.0  0
 7QH  CONST_08  H3   N02  C04  N03     0.00   0.0  0
 7QH  Var_01    N02  N01  C02  C01   179.49   0.0  2
 7QH  Var_02    N02  N01  C02  C03     0.63   0.0  2
 7QH  Var_03    O02  C03  C02  C01   179.56  30.0  2
 7QH  Var_04    O01  C03  C02  C01    -0.68  30.0  2
 7QH  Var_05    C04  N02  N01  C02  -178.68  30.0  3
 7QH  Var_06    F01  C01  C02  C03   -58.37  30.0  3
 7QH  Var_07    F02  C01  C02  C03  -178.16  30.0  3
 7QH  Var_08    F03  C01  C02  C03    62.14  30.0  3
 7QH  Var_09    N01  C02  C01  F01   122.65  30.0  3
 7QH  Var_10    N01  C02  C01  F02     2.86  30.0  3
 7QH  Var_11    N01  C02  C01  F03  -116.84  30.0  3
 7QH  Var_12    O02  C03  C02  N01    -1.61  30.0  2
 7QH  Var_13    O01  C03  C02  N01   178.15  30.0  2
 7QH  Var_14    H3   N02  N01  C02     0.31  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
 7QH  plan-1  C04  0.020
 7QH  plan-1  N01  0.020
 7QH  plan-1  N02  0.020
 7QH  plan-1  N03  0.020
 7QH  plan-1  O03  0.020
 7QH  plan-1  H3   0.020
 7QH  plan-1  H4   0.020
 7QH  plan-1  H5   0.020
 7QH  plan-2  C02  0.020
 7QH  plan-2  C03  0.020
 7QH  plan-2  O01  0.020
 7QH  plan-2  O02  0.020
 7QH  plan-3  C01  0.020
 7QH  plan-3  C02  0.020
 7QH  plan-3  C03  0.020
 7QH  plan-3  N01  0.020
 7QH  plan-3  N02  0.020

