# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 21:53:16 2022
#   Inital geometry file: a 35 line input string
#   Ligand name: 2-cyanoacetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)CC#N
#
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
 XHD  XHD  '2-cyanoacetamide         '  ligand  10  6  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XHD
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
 XHD  N01   N  NS    0  -0.261  -12.6980  11.8256  -6.9647
 XHD  C02   C  CSP   0   0.142  -12.1523  12.7798  -7.3002
 XHD  C03   C  CH2   0  -0.678  -11.4549  13.9684  -7.7509
 XHD  C04   C  C     0   0.537  -11.5605  15.0977  -6.7274
 XHD  N05   N  NH2   0  -0.799  -10.8784  16.1935  -7.0720
 XHD  O06   O  O     0  -0.457  -12.2151  14.9772  -5.7099
 XHD  H032  H  HCH2  0   0.343  -10.4084  13.7171  -7.9411
 XHD  H031  H  HCH2  0   0.346  -11.8779  14.2866  -8.7074
 XHD  H051  H  HNH2  0   0.410  -10.8905  17.0060  -6.4768
 XHD  H052  H  HNH2  0   0.418  -10.3475  16.2508  -7.9249

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
 XHD  C02  N01   triple  1.149  0.020  1.149
 XHD  C03  C02   single  1.450  0.020  1.450
 XHD  C04  C03   single  1.528  0.020  1.528
 XHD  N05  C04   single  1.336  0.020  1.336
 XHD  O06  C04   double  1.216  0.020  1.216
 XHD  C03  H032  single  0.970  0.020  1.090
 XHD  C03  H031  single  0.970  0.020  1.090
 XHD  N05  H051  single  0.860  0.020  1.020
 XHD  N05  H052  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
 XHD  C03   C02  N01   180.00  3.000
 XHD  H031  C03  H032  106.57  3.000
 XHD  H031  C03  C04   110.13  3.000
 XHD  H032  C03  C04   110.66  3.000
 XHD  H031  C03  C02   108.93  3.000
 XHD  H032  C03  C02   109.04  3.000
 XHD  C04   C03  C02   111.37  3.000
 XHD  O06   C04  N05   124.89  3.000
 XHD  O06   C04  C03   121.64  3.000
 XHD  N05   C04  C03   113.47  3.000
 XHD  H052  N05  H051  117.47  3.000
 XHD  H052  N05  C04   122.32  3.000
 XHD  H051  N05  C04   120.20  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
 XHD  CONST_01  H051  N05  C04  C03   180.00   0.0  0
 XHD  CONST_02  H052  N05  C04  C03     0.00   0.0  0
 XHD  Var_01    C04   C03  C02  N01  -179.47  30.0  1
 XHD  Var_02    N05   C04  C03  C02   177.00  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
 XHD  plan-1  C03   0.020
 XHD  plan-1  C04   0.020
 XHD  plan-1  N05   0.020
 XHD  plan-1  O06   0.020
 XHD  plan-1  H051  0.020
 XHD  plan-1  H052  0.020

