# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 05:57:00 2020
#   Inital geometry file: a 34 line input string
#   Ligand name: prop-2-enamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)C=C
#
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
 1HC  1HC  'prop-2-enamide           '  ligand  10  5  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_1HC
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
 1HC  C3  C  C2    0  -0.471  -1.9962  -0.0507   0.0314
 1HC  C2  C  C1    0  -0.323  -0.8113  -0.6488   0.0262
 1HC  C1  C  C     0   0.495   0.4582   0.1292   0.0097
 1HC  O   O  O     0  -0.493   0.4830   1.3531  -0.0031
 1HC  N   N  NH2   0  -0.809   1.5663  -0.6275   0.0098
 1HC  H1  H  H     0   0.260  -2.9131  -0.6235   0.0429
 1HC  H2  H  H     0   0.258  -2.0900   1.0277   0.0244
 1HC  H3  H  H     0   0.271  -0.7440  -1.7311   0.0324
 1HC  H4  H  HNH2  0   0.410   1.5259  -1.6318   0.0195
 1HC  H5  H  HNH2  0   0.403   2.4784  -0.2010  -0.0015

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
 1HC  O   C1  double  1.224  0.020  1.224
 1HC  C2  C1  single  1.489  0.020  1.489
 1HC  C2  C3  double  1.327  0.020  1.327
 1HC  C1  N   single  1.342  0.020  1.342
 1HC  C3  H1  single  0.930  0.020  1.080
 1HC  C3  H2  single  0.930  0.020  1.080
 1HC  C2  H3  single  0.930  0.020  1.080
 1HC  N   H4  single  0.860  0.020  1.020
 1HC  N   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
 1HC  H2  C3  H1  117.03  3.000
 1HC  H2  C3  C2  121.75  3.000
 1HC  H1  C3  C2  121.22  3.000
 1HC  H3  C2  C1  117.95  3.000
 1HC  H3  C2  C3  120.34  3.000
 1HC  C1  C2  C3  121.71  3.000
 1HC  N   C1  O   123.16  3.000
 1HC  N   C1  C2  114.17  3.000
 1HC  O   C1  C2  122.67  3.000
 1HC  H5  N   H4  117.37  3.000
 1HC  H5  N   C1  120.62  3.000
 1HC  H4  N   C1  122.02  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
 1HC  CONST_01  H4  N   C1  C2    0.00   0.0  0
 1HC  CONST_02  H5  N   C1  C2  180.00   0.0  0
 1HC  Var_01    O   C1  C2  C3   -0.17  30.0  2
 1HC  Var_02    H1  C3  C2  C1  179.97   0.0  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
 1HC  plan-1  C2  0.020
 1HC  plan-1  C1  0.020
 1HC  plan-1  O   0.020
 1HC  plan-1  N   0.020
 1HC  plan-1  H4  0.020
 1HC  plan-1  H5  0.020
 1HC  plan-2  C3  0.020
 1HC  plan-2  C2  0.020
 1HC  plan-2  C1  0.020
 1HC  plan-2  H1  0.020
 1HC  plan-2  H2  0.020
 1HC  plan-2  H3  0.020

