# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 08:48:39 2020
#   Inital geometry file: a 34 line input string
#   Ligand name: propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(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
 ROP  ROP  'propanamide              '  ligand  12  5  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ROP
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
 ROP  CA    C  CH3   0  -0.656  -0.0406   0.0147   2.0141
 ROP  CB    C  CH2   0  -0.572   0.7466  -0.0023   0.7168
 ROP  CG    C  C     0   0.517  -0.1253  -0.0275  -0.5236
 ROP  OD1   O  O     0  -0.497  -1.3468  -0.0459  -0.4735
 ROP  ND2   N  NH2   0  -0.802   0.5517  -0.0267  -1.6842
 ROP  HCA1  H  HCH3  0   0.231   0.6395   0.0297   2.8651
 ROP  HCA2  H  HCH3  0   0.226  -0.6789   0.8947   2.0855
 ROP  HCA3  H  HCH3  0   0.226  -0.6735  -0.8667   2.1118
 ROP  HCB1  H  HCH2  0   0.263   1.4038   0.8702   0.6591
 ROP  HCB2  H  HCH2  0   0.264   1.4110  -0.8708   0.6868
 ROP  HND1  H  HNH2  0   0.396   0.0629  -0.0570  -2.5637
 ROP  HND2  H  HNH2  0   0.404   1.5564  -0.0250  -1.7129

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
 ROP  CA   CB    single  1.518  0.020  1.518
 ROP  CA   HCA1  single  0.970  0.020  1.090
 ROP  CA   HCA2  single  0.970  0.020  1.090
 ROP  CA   HCA3  single  0.970  0.020  1.090
 ROP  CB   CG    single  1.516  0.020  1.516
 ROP  CB   HCB1  single  0.970  0.020  1.090
 ROP  CB   HCB2  single  0.970  0.020  1.090
 ROP  CG   OD1   double  1.223  0.020  1.223
 ROP  CG   ND2   single  1.344  0.020  1.344
 ROP  ND2  HND1  single  0.860  0.020  1.020
 ROP  ND2  HND2  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
 ROP  HCA3  CA   HCA2  107.89  3.000
 ROP  HCA3  CA   HCA1  107.68  3.000
 ROP  HCA2  CA   HCA1  107.67  3.000
 ROP  HCA3  CA   CB    111.65  3.000
 ROP  HCA2  CA   CB    111.65  3.000
 ROP  HCA1  CA   CB    110.12  3.000
 ROP  HCB2  CB   HCB1  105.47  3.000
 ROP  HCB2  CB   CG    108.28  3.000
 ROP  HCB1  CB   CG    108.40  3.000
 ROP  HCB2  CB   CA    110.32  3.000
 ROP  HCB1  CB   CA    110.36  3.000
 ROP  CG    CB   CA    113.66  3.000
 ROP  ND2   CG   OD1   122.60  3.000
 ROP  ND2   CG   CB    114.64  3.000
 ROP  OD1   CG   CB    122.76  3.000
 ROP  HND2  ND2  HND1  117.41  3.000
 ROP  HND2  ND2  CG    121.90  3.000
 ROP  HND1  ND2  CG    120.67  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
 ROP  CONST_01  HND1  ND2  CG  CB  180.00   0.0  0
 ROP  CONST_02  HND2  ND2  CG  CB    0.00   0.0  0
 ROP  Var_01    OD1   CG   CB  CA   -0.69  30.0  3
 ROP  Var_02    HCA1  CA   CB  CG  179.85  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
 ROP  plan-1  CB    0.020
 ROP  plan-1  CG    0.020
 ROP  plan-1  OD1   0.020
 ROP  plan-1  ND2   0.020
 ROP  plan-1  HND1  0.020
 ROP  plan-1  HND2  0.020

