# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 13:11:26 2020
#   Inital geometry file: a 41 line input string
#   Ligand name: (2R)-1-methoxypropan-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC[C@@H](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
 JFN  JFN  (2R)-1-methoxypropan-2-amine  ligand  17  6  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_JFN
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
 JFN  C07   C  CH3   0  -0.396   2.6297  -0.1792   0.1091
 JFN  C08   C  CH1   0  -0.144  -1.0142   0.0443  -0.3098
 JFN  C09   C  CH2   0  -0.107   0.3190  -0.4869   0.1881
 JFN  C15   C  CH3   0  -0.673  -2.1280  -0.9220   0.0897
 JFN  N04   N  NH2   0  -0.782  -1.2191   1.4078   0.1617
 JFN  O02   O  O2    0  -0.482   1.3752   0.2948  -0.3038
 JFN  H02   H  HCH3  0   0.201   2.7303  -0.1839   1.2016
 JFN  H03   H  HCH3  0   0.200   2.8253  -1.1985  -0.2469
 JFN  H01   H  HCH3  0   0.230   3.3938   0.4797  -0.3027
 JFN  H081  H  HCH1  0   0.224  -0.9713   0.0815  -1.4037
 JFN  H091  H  HCH2  0   0.186   0.3217  -0.4966   1.2908
 JFN  H092  H  HCH2  0   0.196   0.4309  -1.5338  -0.1312
 JFN  H151  H  HCH3  0   0.217  -2.1990  -1.0072   1.1770
 JFN  H152  H  HCH3  0   0.234  -3.0919  -0.5688  -0.2788
 JFN  H153  H  HCH3  0   0.221  -1.9666  -1.9233  -0.3146
 JFN  H1    H  HNH2  0   0.344  -2.0866   1.7644  -0.2212
 JFN  H042  H  HNH2  0   0.332  -1.3541   1.3942   1.1674

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
 JFN  N04  C08   single  1.457  0.020  1.457
 JFN  C07  O02   single  1.403  0.020  1.403
 JFN  O02  C09   single  1.403  0.020  1.403
 JFN  C09  C08   single  1.519  0.020  1.519
 JFN  C08  C15   single  1.528  0.020  1.528
 JFN  C07  H02   single  0.970  0.020  1.090
 JFN  C07  H03   single  0.970  0.020  1.090
 JFN  C07  H01   single  0.970  0.020  1.090
 JFN  C08  H081  single  0.970  0.020  1.090
 JFN  C09  H091  single  0.970  0.020  1.090
 JFN  C09  H092  single  0.970  0.020  1.090
 JFN  C15  H151  single  0.970  0.020  1.090
 JFN  C15  H152  single  0.970  0.020  1.090
 JFN  C15  H153  single  0.970  0.020  1.090
 JFN  N04  H1    single  0.890  0.020  1.040
 JFN  N04  H042  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
 JFN  H01   C07  H03   108.31  3.000
 JFN  H01   C07  H02   108.34  3.000
 JFN  H03   C07  H02   107.62  3.000
 JFN  H01   C07  O02   108.14  3.000
 JFN  H03   C07  O02   112.19  3.000
 JFN  H02   C07  O02   112.12  3.000
 JFN  H081  C08  N04   107.27  3.000
 JFN  H081  C08  C15   108.13  3.000
 JFN  N04   C08  C15   113.87  3.000
 JFN  H081  C08  C09   107.75  3.000
 JFN  C15   C08  C09   109.45  3.000
 JFN  N04   C08  C09   110.16  3.000
 JFN  H092  C09  H091  106.35  3.000
 JFN  H092  C09  O02   110.60  3.000
 JFN  H091  C09  O02   110.71  3.000
 JFN  H092  C09  C08   109.08  3.000
 JFN  H091  C09  C08   109.45  3.000
 JFN  O02   C09  C08   110.54  3.000
 JFN  H153  C15  H152  107.61  3.000
 JFN  H153  C15  H151  107.85  3.000
 JFN  H152  C15  H151  107.69  3.000
 JFN  H153  C15  C08   112.05  3.000
 JFN  H152  C15  C08   110.55  3.000
 JFN  H151  C15  C08   110.91  3.000
 JFN  H042  N04  H1    105.39  3.000
 JFN  H042  N04  C08   109.07  3.000
 JFN  H1    N04  C08   109.11  3.000
 JFN  C09   O02  C07   112.43  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
 JFN  Var_01  C08  C09  O02  C07  -178.71  30.0  3
 JFN  Var_02  H02  C07  O02  C09   -60.16  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 JFN  chir_01  C08  N04  C09  C15  negativ

