# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 19:18:11 2022
#   Inital geometry file: a 33 line input string
#   Ligand name: propan-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)N
#
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
 G4O  G4O  "propan-2-amine"
  ligand  13  4  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G4O
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
 G4O  N1   N  NH2   0  -0.782  33.5404  14.8020  12.0403
 G4O  C2   C  CH1   0  -0.102  33.9648  16.1374  11.6286
 G4O  C3   C  CH3   0  -0.647  32.7742  16.8838  11.0438
 G4O  C1   C  CH3   0  -0.656  34.6216  16.9431  12.7479
 G4O  H1   H  HNH2  0   0.338  34.3301  14.3067  12.4379
 G4O  H2   H  HNH2  0   0.330  32.8703  14.8900  12.7972
 G4O  H4   H  HCH1  0   0.213  34.7036  16.0024  10.8314
 G4O  H5   H  HCH3  0   0.221  33.0700  17.8650  10.6717
 G4O  H6   H  HCH3  0   0.225  32.3281  16.3275  10.2189
 G4O  H7   H  HCH3  0   0.212  32.0024  17.0370  11.8027
 G4O  H8   H  HCH3  0   0.222  35.4942  16.4214  13.1456
 G4O  H9   H  HCH3  0   0.215  34.9509  17.9240  12.3995
 G4O  H10  H  HCH3  0   0.211  33.9198  17.0992  13.5711

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
 G4O  C3  C2   single  1.522  0.020  1.522
 G4O  C2  N1   single  1.460  0.020  1.460
 G4O  C2  C1   single  1.528  0.020  1.528
 G4O  N1  H1   single  0.890  0.020  1.040
 G4O  N1  H2   single  0.890  0.020  1.040
 G4O  C2  H4   single  0.970  0.020  1.090
 G4O  C3  H5   single  0.970  0.020  1.090
 G4O  C3  H6   single  0.970  0.020  1.090
 G4O  C3  H7   single  0.970  0.020  1.090
 G4O  C1  H8   single  0.970  0.020  1.090
 G4O  C1  H9   single  0.970  0.020  1.090
 G4O  C1  H10  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
 G4O  H2   N1  H1  105.32  3.000
 G4O  H2   N1  C2  108.84  3.000
 G4O  H1   N1  C2  109.33  3.000
 G4O  H4   C2  C1  107.96  3.000
 G4O  H4   C2  C3  107.97  3.000
 G4O  C1   C2  C3  111.05  3.000
 G4O  H4   C2  N1  106.77  3.000
 G4O  C1   C2  N1  113.62  3.000
 G4O  C3   C2  N1  109.23  3.000
 G4O  H7   C3  H6  107.93  3.000
 G4O  H7   C3  H5  107.59  3.000
 G4O  H6   C3  H5  108.18  3.000
 G4O  H7   C3  C2  110.75  3.000
 G4O  H6   C3  C2  111.14  3.000
 G4O  H5   C3  C2  111.11  3.000
 G4O  H10  C1  H9  107.79  3.000
 G4O  H10  C1  H8  107.88  3.000
 G4O  H9   C1  H8  107.74  3.000
 G4O  H10  C1  C2  110.56  3.000
 G4O  H9   C1  C2  111.70  3.000
 G4O  H8   C1  C2  111.01  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
 G4O  Var_01  H5   C3  C2  N1  -176.64  30.0  3
 G4O  Var_02  H6   C3  C2  N1   -56.13  30.0  3
 G4O  Var_03  H7   C3  C2  N1    63.84  30.0  3
 G4O  Var_04  H8   C1  C2  N1    58.17  30.0  3
 G4O  Var_05  H9   C1  C2  N1   178.44  30.0  3
 G4O  Var_06  H10  C1  C2  N1   -61.53  30.0  3
 G4O  Var_07  H1   N1  C2  C3  -179.47  30.0  3
 G4O  Var_08  H2   N1  C2  C3   -64.92  30.0  3
 G4O  Var_09  H8   C1  C2  C3  -178.22  30.0  3
 G4O  Var_10  H9   C1  C2  C3   -57.95  30.0  3
 G4O  Var_11  H10  C1  C2  C3    62.08  30.0  3
 G4O  Var_12  H5   C3  C2  C1    57.27  30.0  3
 G4O  Var_13  H6   C3  C2  C1   177.79  30.0  3
 G4O  Var_14  H7   C3  C2  C1   -62.25  30.0  3
 G4O  Var_15  H1   N1  C2  C1   -54.87  30.0  3
 G4O  Var_16  H2   N1  C2  C1    59.68  30.0  3

