# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 22:40:36 2020
#   Inital geometry file: a 38 line input string
#   Ligand name: 2-aminoprop-2-enamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=C)C(N)=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
 PYT  PYT  '2-aminoprop-2-enamide    '  ligand  12  6  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PYT
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
 PYT  N    N  NH2   0  -0.836   0.9250  -0.2293   1.5630
 PYT  CA   C  C     0   0.234  -0.1829  -0.0658   0.7664
 PYT  CB   C  C2    0  -0.647  -1.4406  -0.0015   1.2265
 PYT  C    C  C     0   0.486   0.1672  -0.0019  -0.7018
 PYT  NT   N  NH2   0  -0.811  -0.8391  -0.0311  -1.5815
 PYT  O    O  O     0  -0.489   1.3411   0.0698  -1.0418
 PYT  HN1  H  HNH2  0   0.378   0.8111   0.0185   2.5321
 PYT  HN2  H  HNH2  0   0.378   1.7927   0.0985   1.1710
 PYT  HC1  H  H     0   0.238  -2.3037   0.0788   0.5842
 PYT  HC2  H  H     0   0.250  -1.6434  -0.0414   2.2890
 PYT  HT1  H  HNH2  0   0.407  -0.6396   0.0470  -2.5650
 PYT  HT2  H  HNH2  0   0.412  -1.8048  -0.0848  -1.3141

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
 PYT  N   CA   single  1.374  0.020  1.374
 PYT  N   HN1  single  0.890  0.020  1.040
 PYT  N   HN2  single  0.890  0.020  1.040
 PYT  CA  CB   double  1.341  0.020  1.341
 PYT  CA  C    single  1.511  0.020  1.511
 PYT  CB  HC1  single  0.930  0.020  1.080
 PYT  CB  HC2  single  0.930  0.020  1.080
 PYT  C   NT   single  1.337  0.020  1.337
 PYT  C   O    double  1.224  0.020  1.224
 PYT  NT  HT1  single  0.860  0.020  1.020
 PYT  NT  HT2  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
 PYT  HN2  N   HN1  113.09  3.000
 PYT  HN2  N   CA   115.48  3.000
 PYT  HN1  N   CA   115.94  3.000
 PYT  C    CA  CB   123.29  3.000
 PYT  C    CA  N    112.43  3.000
 PYT  CB   CA  N    124.26  3.000
 PYT  HC2  CB  HC1  115.92  3.000
 PYT  HC2  CB  CA   120.73  3.000
 PYT  HC1  CB  CA   123.35  3.000
 PYT  O    C   NT   122.70  3.000
 PYT  O    C   CA   119.64  3.000
 PYT  NT   C   CA   117.65  3.000
 PYT  HT2  NT  HT1  117.08  3.000
 PYT  HT2  NT  C    123.38  3.000
 PYT  HT1  NT  C    119.48  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
 PYT  CONST_01  HT1  NT  C   CA   180.00   0.0  0
 PYT  CONST_02  HT2  NT  C   CA     0.00   0.0  0
 PYT  Var_01    NT   C   CA  N    170.92  30.0  2
 PYT  Var_02    HC1  CB  CA  N   -176.91   0.0  2
 PYT  Var_03    HN1  N   CA  CB   -20.84  30.0  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
 PYT  plan-1  CA   0.020
 PYT  plan-1  C    0.020
 PYT  plan-1  NT   0.020
 PYT  plan-1  O    0.020
 PYT  plan-1  HT1  0.020
 PYT  plan-1  HT2  0.020
 PYT  plan-2  N    0.020
 PYT  plan-2  CA   0.020
 PYT  plan-2  CB   0.020
 PYT  plan-2  C    0.020
 PYT  plan-2  HC1  0.020
 PYT  plan-2  HC2  0.020

