# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 15:03:10 2020
#   Inital geometry file: a 34 line input string
#   Ligand name: 1-aminopropan-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)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
 F3V  F3V  '1-aminopropan-2-one      '  ligand  12  5  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_F3V
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
 F3V  N   N  NH2   0  -0.793   1.9323  -0.0236  -0.0197
 F3V  CA  C  CH2   0  -0.404   0.6993   0.7210   0.0426
 F3V  C   C  C     0   0.385  -0.5235  -0.1562   0.0088
 F3V  O   O  O     0  -0.409  -0.4561  -1.3644   0.0158
 F3V  CM  C  CH3   0  -0.774  -1.8446   0.5680  -0.0099
 F3V  H1  H  HNH2  0   0.355   2.7094   0.6229  -0.0435
 F3V  H2  H  HNH2  0   0.346   2.0486  -0.5709   0.8231
 F3V  H4  H  HCH2  0   0.240   0.5839   1.3733   0.9247
 F3V  H5  H  HCH2  0   0.264   0.6327   1.3990  -0.8152
 F3V  H6  H  HCH3  0   0.249  -1.7311   1.6504  -0.0076
 F3V  H7  H  HCH3  0   0.270  -2.4082   0.2801  -0.8984
 F3V  H8  H  HCH3  0   0.270  -2.4396   0.2788   0.8574

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
 F3V  N   CA  single  1.442  0.020  1.442
 F3V  CA  C   single  1.505  0.020  1.505
 F3V  C   O   double  1.210  0.020  1.210
 F3V  C   CM  single  1.507  0.020  1.507
 F3V  N   H1  single  0.890  0.020  1.040
 F3V  N   H2  single  0.890  0.020  1.040
 F3V  CA  H4  single  0.970  0.020  1.090
 F3V  CA  H5  single  0.970  0.020  1.090
 F3V  CM  H6  single  0.970  0.020  1.090
 F3V  CM  H7  single  0.970  0.020  1.090
 F3V  CM  H8  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
 F3V  H2  N   H1  106.09  3.000
 F3V  H2  N   CA  109.98  3.000
 F3V  H1  N   CA  109.15  3.000
 F3V  H5  CA  H4  104.71  3.000
 F3V  H5  CA  C   107.08  3.000
 F3V  H4  CA  C   106.12  3.000
 F3V  H5  CA  N   109.74  3.000
 F3V  H4  CA  N   115.43  3.000
 F3V  C   CA  N   113.13  3.000
 F3V  CM  C   O   121.92  3.000
 F3V  CM  C   CA  115.62  3.000
 F3V  O   C   CA  122.44  3.000
 F3V  H8  CM  H7  107.21  3.000
 F3V  H8  CM  H6  108.59  3.000
 F3V  H7  CM  H6  108.55  3.000
 F3V  H8  CM  C   109.94  3.000
 F3V  H7  CM  C   109.65  3.000
 F3V  H6  CM  C   112.74  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
 F3V  Var_01  O   C   CA  N     4.45  30.0  3
 F3V  Var_02  H6  CM  C   CA    0.66  30.0  3
 F3V  Var_03  H1  N   CA  C   176.97  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
 F3V  plan-1  CA  0.020
 F3V  plan-1  C   0.020
 F3V  plan-1  O   0.020
 F3V  plan-1  CM  0.020

