# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 20:21:19 2020
#   Inital geometry file: a 33 line input string
#   Ligand name: (1Z)-prop-1-en-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C\C=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
 AKK  AKK  '(1Z)-prop-1-en-1-amine   '  ligand  11  4  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_AKK
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
 AKK  CA    C  CH3   0  -0.738  -1.5189   0.5467   0.0555
 AKK  CB    C  C1    0  -0.357  -0.6080  -0.6445   0.0836
 AKK  CC    C  C1    0  -0.049   0.7291  -0.5882   0.0812
 AKK  ND    N  NH2   0  -0.774   1.5143   0.5502   0.1044
 AKK  HA1   H  HCH3  0   0.255  -2.4999   0.2789  -0.3367
 AKK  HA2   H  HCH3  0   0.243  -1.6836   0.9741   1.0490
 AKK  HA3   H  HCH3  0   0.210  -1.1340   1.3529  -0.5747
 AKK  HND1  H  HNH2  0   0.339   2.3746   0.4803  -0.4155
 AKK  HB1   H  H     0   0.232  -1.0612  -1.6254   0.1563
 AKK  HC1   H  H     0   0.244   1.2992  -1.5103   0.1132
 AKK  HND2  H  HNH2  0   0.393   1.0354   1.4134  -0.1028

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
 AKK  CA  HA1   single  0.970  0.020  1.090
 AKK  CA  HA2   single  0.970  0.020  1.090
 AKK  CA  HA3   single  0.970  0.020  1.090
 AKK  CB  CA    single  1.500  0.020  1.500
 AKK  CC  CB    double  1.338  0.020  1.338
 AKK  ND  CC    single  1.383  0.020  1.383
 AKK  ND  HND1  single  0.890  0.020  1.040
 AKK  CB  HB1   single  0.930  0.020  1.080
 AKK  CC  HC1   single  0.930  0.020  1.080
 AKK  ND  HND2  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
 AKK  HA3   CA  HA2   106.76  3.000
 AKK  HA3   CA  HA1   106.90  3.000
 AKK  HA2   CA  HA1   106.70  3.000
 AKK  HA3   CA  CB    112.50  3.000
 AKK  HA2   CA  CB    112.62  3.000
 AKK  HA1   CA  CB    110.99  3.000
 AKK  HB1   CB  CC    117.15  3.000
 AKK  HB1   CB  CA    117.80  3.000
 AKK  CC    CB  CA    124.98  3.000
 AKK  HC1   CC  ND    113.63  3.000
 AKK  HC1   CC  CB    119.30  3.000
 AKK  ND    CC  CB    127.00  3.000
 AKK  HND2  ND  HND1  111.02  3.000
 AKK  HND2  ND  CC    115.55  3.000
 AKK  HND1  ND  CC    114.77  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
 AKK  Var_01  ND    CC  CB  CA     2.67   0.0  2
 AKK  Var_02  HND1  ND  CC  CB  -145.68  30.0  2
 AKK  Var_03  HA1   CA  CB  CC   156.89  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
 AKK  plan-1  CA   0.020
 AKK  plan-1  CB   0.020
 AKK  plan-1  CC   0.020
 AKK  plan-1  ND   0.020
 AKK  plan-1  HB1  0.020
 AKK  plan-1  HC1  0.020

