# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 20:20:36 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: 2-methylpropan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CN
#
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
 IBN  IBN  '2-methylpropan-1-amine   '  ligand  16  5  .  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_IBN
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
 IBN  C4   C  CH3   0  -0.657   1.7501  -0.7937  -0.0229
 IBN  C2   C  CH1   0  -0.233   0.5125   0.0103   0.3600
 IBN  C3   C  CH3   0  -0.663   0.6560   1.4630  -0.0827
 IBN  C1   C  CH2   0  -0.261  -0.7378  -0.6412  -0.2240
 IBN  N    N  NH2   0  -0.805  -1.9613   0.0129   0.2185
 IBN  H41  H  HCH3  0   0.226   2.6513  -0.3698   0.4227
 IBN  H42  H  HCH3  0   0.223   1.6715  -1.8307   0.3092
 IBN  H43  H  HCH3  0   0.213   1.8936  -0.8032  -1.1063
 IBN  H2   H  HCH1  0   0.210   0.4118  -0.0097   1.4512
 IBN  H31  H  HCH3  0   0.212   0.7233   1.5341  -1.1717
 IBN  H32  H  HCH3  0   0.225  -0.1849   2.0781   0.2414
 IBN  H33  H  HCH3  0   0.227   1.5610   1.9115   0.3314
 IBN  H11  H  HCH2  0   0.181  -0.6325  -0.6773  -1.3201
 IBN  H12  H  HCH2  0   0.217  -0.7762  -1.6815   0.1108
 IBN  HN1  H  HNH2  0   0.341  -2.0619   0.9041  -0.2508
 IBN  HN2  H  HNH2  0   0.346  -2.7572  -0.5356  -0.0806

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
 IBN  C4  C2   single  1.525  0.020  1.525
 IBN  C4  H41  single  0.970  0.020  1.090
 IBN  C4  H42  single  0.970  0.020  1.090
 IBN  C4  H43  single  0.970  0.020  1.090
 IBN  C2  C3   single  1.525  0.020  1.525
 IBN  C2  C1   single  1.526  0.020  1.526
 IBN  C2  H2   single  0.970  0.020  1.090
 IBN  C3  H31  single  0.970  0.020  1.090
 IBN  C3  H32  single  0.970  0.020  1.090
 IBN  C3  H33  single  0.970  0.020  1.090
 IBN  C1  N    single  1.456  0.020  1.456
 IBN  C1  H11  single  0.970  0.020  1.090
 IBN  C1  H12  single  0.970  0.020  1.090
 IBN  N   HN1  single  0.890  0.020  1.040
 IBN  N   HN2  single  0.890  0.020  1.040

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
 IBN  H43  C4  H42  107.62  3.000
 IBN  H43  C4  H41  107.45  3.000
 IBN  H42  C4  H41  107.72  3.000
 IBN  H43  C4  C2   111.10  3.000
 IBN  H42  C4  C2   111.47  3.000
 IBN  H41  C4  C2   111.28  3.000
 IBN  H2   C2  C1   107.33  3.000
 IBN  H2   C2  C3   108.36  3.000
 IBN  C1   C2  C3   111.88  3.000
 IBN  H2   C2  C4   108.36  3.000
 IBN  C1   C2  C4   110.11  3.000
 IBN  C3   C2  C4   110.67  3.000
 IBN  H33  C3  H32  107.14  3.000
 IBN  H33  C3  H31  107.46  3.000
 IBN  H32  C3  H31  107.86  3.000
 IBN  H33  C3  C2   111.05  3.000
 IBN  H32  C3  C2   112.22  3.000
 IBN  H31  C3  C2   110.90  3.000
 IBN  H12  C1  H11  106.07  3.000
 IBN  H12  C1  N    107.74  3.000
 IBN  H11  C1  N    113.41  3.000
 IBN  H12  C1  C2   108.53  3.000
 IBN  H11  C1  C2   108.45  3.000
 IBN  N    C1  C2   112.35  3.000
 IBN  HN2  N   HN1  105.19  3.000
 IBN  HN2  N   C1   109.11  3.000
 IBN  HN1  N   C1   109.76  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
 IBN  Var_01  N    C1  C2  C4  174.44  30.0  3
 IBN  Var_02  H31  C3  C2  C4   63.38  30.0  3
 IBN  Var_03  HN1  N   C1  C2   73.61  30.0  3
 IBN  Var_04  H41  C4  C2  C3   58.36  30.0  3

