# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 16:28:00 2020
#   Inital geometry file: a 28 line input string
#   Ligand name: acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(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
 CNM  CNM  'acetamide                '  ligand  9  4  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CNM
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
 CNM  C1   C  C     0   0.475   0.1472   0.0334  -0.0526
 CNM  O1   O  O     0  -0.498   1.3364   0.0781  -0.3348
 CNM  N1   N  NH2   0  -0.787  -0.8179  -0.0254  -0.9854
 CNM  C2   C  CH3   0  -0.777  -0.3558   0.0389   1.3715
 CNM  HN1  H  HNH2  0   0.399  -0.5849  -0.0258  -1.9647
 CNM  HN2  H  HNH2  0   0.406  -1.7922  -0.0506  -0.7398
 CNM  H21  H  HCH3  0   0.257   0.4771   0.0742   2.0683
 CNM  H22  H  HCH3  0   0.263  -0.9999   0.9013   1.5483
 CNM  H23  H  HCH3  0   0.263  -0.9489  -0.8538   1.5746

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
 CNM  C1  O1   double  1.223  0.020  1.223
 CNM  C1  N1   single  1.343  0.020  1.343
 CNM  C1  C2   single  1.510  0.020  1.510
 CNM  N1  HN1  single  0.860  0.020  1.020
 CNM  N1  HN2  single  0.860  0.020  1.020
 CNM  C2  H21  single  0.970  0.020  1.090
 CNM  C2  H22  single  0.970  0.020  1.090
 CNM  C2  H23  single  0.970  0.020  1.090

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
 CNM  C2   C1  N1   114.55  3.000
 CNM  C2   C1  O1   122.77  3.000
 CNM  N1   C1  O1   122.68  3.000
 CNM  HN2  N1  HN1  117.52  3.000
 CNM  HN2  N1  C1   121.86  3.000
 CNM  HN1  N1  C1   120.60  3.000
 CNM  H23  C2  H22  107.20  3.000
 CNM  H23  C2  H21  108.90  3.000
 CNM  H22  C2  H21  108.85  3.000
 CNM  H23  C2  C1   110.71  3.000
 CNM  H22  C2  C1   110.63  3.000
 CNM  H21  C2  C1   110.46  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
 CNM  CONST_01  HN1  N1  C1  O1    0.00   0.0  0
 CNM  CONST_02  HN2  N1  C1  O1  180.00   0.0  0
 CNM  Var_01    H21  C2  C1  O1   -0.72  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
 CNM  plan-1  C1   0.020
 CNM  plan-1  O1   0.020
 CNM  plan-1  N1   0.020
 CNM  plan-1  C2   0.020
 CNM  plan-1  HN1  0.020
 CNM  plan-1  HN2  0.020

