# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 02:22:06 2020
#   Inital geometry file: a 44 line input string
#   Ligand name: (1S,4R)-2-azabicyclo[2.2.1]hept-5-en-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1N[C@H]2C[C@@H]1C=C2
#
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
 66Y  66Y  (1S,4R)-2-azabicyclo[2.2.1]hept-5-en-3-one  ligand  15  8  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_66Y
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
 66Y  C1  C  CH2   0  -0.401   0.8444   0.2323   1.3357
 66Y  N1  N  NH1   0  -0.604  -0.4638   1.1824  -0.2665
 66Y  O1  O  O     0  -0.469  -2.2507  -0.2776  -0.2125
 66Y  C2  C  CH1   0  -0.479  -0.0115  -0.8606   0.6649
 66Y  C3  C  C1    0  -0.200   0.9012  -1.2129  -0.5085
 66Y  C4  C  C1    0  -0.200   1.5070  -0.0914  -0.8909
 66Y  C5  C  CH1   0  -0.163   0.9694   1.0125   0.0212
 66Y  C6  C  C     0   0.547  -1.0950   0.0172   0.0228
 66Y  H3  H  HCH2  0   0.254   0.3313   0.7919   2.1196
 66Y  H4  H  HCH2  0   0.260   1.7926  -0.1487   1.7105
 66Y  H7  H  HNH1  0   0.395  -0.7922   1.7977  -0.9952
 66Y  H1  H  HCH1  0   0.268  -0.3896  -1.6864   1.2615
 66Y  H5  H  H     0   0.265   0.9666  -2.1952  -0.9533
 66Y  H6  H  H     0   0.259   2.1885   0.0505  -1.7171
 66Y  H2  H  HCH1  0   0.269   1.4998   1.9602   0.0328

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
 66Y  C2  C1  single  1.542  0.020  1.542
 66Y  C2  C3  single  1.528  0.020  1.528
 66Y  C2  C6  single  1.535  0.020  1.535
 66Y  C1  C5  single  1.534  0.020  1.534
 66Y  C3  C4  double  1.331  0.020  1.331
 66Y  O1  C6  double  1.216  0.020  1.216
 66Y  C6  N1  single  1.356  0.020  1.356
 66Y  C4  C5  single  1.530  0.020  1.530
 66Y  C5  N1  single  1.472  0.020  1.472
 66Y  C1  H3  single  0.970  0.020  1.090
 66Y  C1  H4  single  0.970  0.020  1.090
 66Y  N1  H7  single  0.890  0.020  1.040
 66Y  C2  H1  single  0.970  0.020  1.090
 66Y  C3  H5  single  0.930  0.020  1.080
 66Y  C4  H6  single  0.930  0.020  1.080
 66Y  C5  H2  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
 66Y  H4  C1  H3  109.98  3.000
 66Y  H4  C1  C5  113.71  3.000
 66Y  H3  C1  C5  113.15  3.000
 66Y  H4  C1  C2  112.66  3.000
 66Y  H3  C1  C2  114.52  3.000
 66Y  C5  C1  C2   91.89  3.000
 66Y  H7  N1  C6  121.78  3.000
 66Y  H7  N1  C5  121.92  3.000
 66Y  C6  N1  C5  108.20  3.000
 66Y  H1  C2  C6  114.75  3.000
 66Y  H1  C2  C3  117.02  3.000
 66Y  C6  C2  C3  103.43  3.000
 66Y  H1  C2  C1  119.54  3.000
 66Y  C6  C2  C1   99.70  3.000
 66Y  C3  C2  C1   99.55  3.000
 66Y  H5  C3  C4  128.35  3.000
 66Y  H5  C3  C2  124.20  3.000
 66Y  C4  C3  C2  107.36  3.000
 66Y  H6  C4  C5  125.66  3.000
 66Y  H6  C4  C3  128.14  3.000
 66Y  C5  C4  C3  106.07  3.000
 66Y  H2  C5  C4  117.68  3.000
 66Y  H2  C5  N1  112.14  3.000
 66Y  C4  C5  N1  108.00  3.000
 66Y  H2  C5  C1  118.32  3.000
 66Y  N1  C5  C1   98.45  3.000
 66Y  C4  C5  C1   99.94  3.000
 66Y  C2  C6  O1  127.82  3.000
 66Y  O1  C6  N1  127.55  3.000
 66Y  C2  C6  N1  104.60  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
 66Y  CONST_01  C5  N1  C6  C2    0.00   0.0  0
 66Y  CONST_02  C5  N1  C6  O1  180.00   0.0  0
 66Y  Var_01    C5  C4  C3  C2   -1.03  30.0  1

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
 66Y  chir_01  C2  C1  C3  C6  positiv
 66Y  chir_02  C5  N1  C1  C4  negativ

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
 66Y  plan-1  N1  0.020
 66Y  plan-1  O1  0.020
 66Y  plan-1  C2  0.020
 66Y  plan-1  C5  0.020
 66Y  plan-1  C6  0.020
 66Y  plan-1  H7  0.020

