# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 20:27:55 2020
#   Inital geometry file: a 40 line input string
#   Ligand name: 2-methylpropanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(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
 IBO  IBO  '2-methylpropanamide      '  ligand  15  6  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_IBO
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
 IBO  CA    C  CH1   0  -0.371  -1.0576   0.8060   1.7337
 IBO  C     C  C     0   0.532  -2.3966   0.1737   1.3904
 IBO  NA    N  NH2   0  -0.801  -2.9745   0.6356   0.2706
 IBO  O2    O  O     0  -0.499  -2.8917  -0.7158   2.0695
 IBO  CB1   C  CH3   0  -0.648  -0.8645   0.9122   3.2397
 IBO  CB2   C  CH3   0  -0.649   0.0567  -0.0193   1.0834
 IBO  HAN1  H  HNH2  0   0.405  -2.5492   1.3536  -0.2898
 IBO  HAN2  H  HNH2  0   0.396  -3.8237   0.2201  -0.0766
 IBO  HA    H  HCH1  0   0.248  -1.0248   1.8131   1.3074
 IBO  HB21  H  HCH3  0   0.238   1.0306   0.4072   1.3249
 IBO  HB22  H  HCH3  0   0.235  -0.0380  -0.0403  -0.0028
 IBO  HB23  H  HCH3  0   0.228   0.0431  -1.0486   1.4449
 IBO  HB11  H  HCH3  0   0.232  -1.6494   1.5080   3.7071
 IBO  HB12  H  HCH3  0   0.224  -0.8595  -0.0697   3.7129
 IBO  HB13  H  HCH3  0   0.230   0.0894   1.3926   3.4596

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
 IBO  C    CA    single  1.520  0.020  1.520
 IBO  O2   C     double  1.224  0.020  1.224
 IBO  C    NA    single  1.342  0.020  1.342
 IBO  CA   CB1   single  1.522  0.020  1.522
 IBO  CA   CB2   single  1.532  0.020  1.532
 IBO  NA   HAN1  single  0.860  0.020  1.020
 IBO  NA   HAN2  single  0.860  0.020  1.020
 IBO  CA   HA    single  0.970  0.020  1.090
 IBO  CB2  HB21  single  0.970  0.020  1.090
 IBO  CB2  HB22  single  0.970  0.020  1.090
 IBO  CB2  HB23  single  0.970  0.020  1.090
 IBO  CB1  HB11  single  0.970  0.020  1.090
 IBO  CB1  HB12  single  0.970  0.020  1.090
 IBO  CB1  HB13  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
 IBO  HA    CA   CB2   107.98  3.000
 IBO  HA    CA   CB1   108.52  3.000
 IBO  CB2   CA   CB1   111.43  3.000
 IBO  HA    CA   C     108.74  3.000
 IBO  CB2   CA   C     108.71  3.000
 IBO  CB1   CA   C     111.36  3.000
 IBO  O2    C    NA    122.61  3.000
 IBO  NA    C    CA    115.12  3.000
 IBO  O2    C    CA    122.24  3.000
 IBO  HAN2  NA   HAN1  117.34  3.000
 IBO  HAN2  NA   C     120.58  3.000
 IBO  HAN1  NA   C     121.92  3.000
 IBO  HB13  CB1  HB12  107.77  3.000
 IBO  HB13  CB1  HB11  107.61  3.000
 IBO  HB12  CB1  HB11  108.02  3.000
 IBO  HB13  CB1  CA    109.95  3.000
 IBO  HB12  CB1  CA    111.55  3.000
 IBO  HB11  CB1  CA    111.77  3.000
 IBO  HB23  CB2  HB22  108.11  3.000
 IBO  HB23  CB2  HB21  107.87  3.000
 IBO  HB22  CB2  HB21  107.80  3.000
 IBO  HB23  CB2  CA    111.02  3.000
 IBO  HB22  CB2  CA    111.72  3.000
 IBO  HB21  CB2  CA    110.19  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
 IBO  CONST_01  HAN1  NA   C   CA     0.00   0.0  0
 IBO  CONST_02  HAN2  NA   C   CA   180.00   0.0  0
 IBO  Var_01    CB1   CA   C   NA   146.30  30.0  3
 IBO  Var_02    HB11  CB1  CA  C    -59.04  30.0  3
 IBO  Var_03    HB21  CB2  CA  C   -179.31  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
 IBO  plan-1  CA    0.020
 IBO  plan-1  C     0.020
 IBO  plan-1  NA    0.020
 IBO  plan-1  O2    0.020
 IBO  plan-1  HAN1  0.020
 IBO  plan-1  HAN2  0.020

