# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 21:09:48 2020
#   Inital geometry file: a 33 line input string
#   Ligand name: prop-2-en-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCC=C
#
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
 AYE  AYE  'prop-2-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_AYE
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
 AYE  C2    C  C1    0  -0.167  -0.6751  -0.2441  -0.3354
 AYE  C3    C  C2    0  -0.531  -1.8114  -0.0468   0.3225
 AYE  C1    C  CH2   0  -0.337   0.5757   0.5529  -0.1348
 AYE  N1    N  NH2   0  -0.799   1.6966  -0.3289   0.1642
 AYE  H2    H  H     0   0.239  -0.6149  -1.0347  -1.0783
 AYE  H3    H  H     0   0.237  -2.6907  -0.6481   0.1306
 AYE  H3A   H  H     0   0.232  -1.9059   0.7250   1.0780
 AYE  H1    H  HCH2  0   0.232   0.8069   1.0780  -1.0666
 AYE  H1A   H  HCH2  0   0.205   0.3981   1.3288   0.6222
 AYE  HN1   H  HNH2  0   0.350   2.5502   0.2130   0.2002
 AYE  HN1A  H  HNH2  0   0.341   1.5766  -0.7201   1.0900

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
 AYE  C2  C3    double  1.328  0.020  1.328
 AYE  C2  C1    single  1.497  0.020  1.497
 AYE  C1  N1    single  1.457  0.020  1.457
 AYE  C2  H2    single  0.930  0.020  1.080
 AYE  C3  H3    single  0.930  0.020  1.080
 AYE  C3  H3A   single  0.930  0.020  1.080
 AYE  C1  H1    single  0.970  0.020  1.090
 AYE  C1  H1A   single  0.970  0.020  1.090
 AYE  N1  HN1   single  0.890  0.020  1.040
 AYE  N1  HN1A  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
 AYE  H2    C2  C1   115.65  3.000
 AYE  H2    C2  C3   119.63  3.000
 AYE  C1    C2  C3   124.73  3.000
 AYE  H3A   C3  H3   116.63  3.000
 AYE  H3A   C3  C2   121.71  3.000
 AYE  H3    C3  C2   121.66  3.000
 AYE  H1A   C1  H1   106.38  3.000
 AYE  H1A   C1  N1   114.23  3.000
 AYE  H1    C1  N1   107.61  3.000
 AYE  H1A   C1  C2   109.48  3.000
 AYE  H1    C1  C2   108.54  3.000
 AYE  N1    C1  C2   110.37  3.000
 AYE  HN1A  N1  HN1  105.93  3.000
 AYE  HN1A  N1  C1   109.29  3.000
 AYE  HN1   N1  C1   109.40  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
 AYE  Var_01  N1   C1  C2  C3  125.58  30.0  3
 AYE  Var_02  H3   C3  C2  C1  179.42   0.0  2
 AYE  Var_03  HN1  N1  C1  C2  174.06  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
 AYE  plan-1  C2   0.020
 AYE  plan-1  C3   0.020
 AYE  plan-1  C1   0.020
 AYE  plan-1  H2   0.020
 AYE  plan-1  H3   0.020
 AYE  plan-1  H3A  0.020

