# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 16:45:55 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: (2S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H]1CC[C@H]2CC(=O)N12
#
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
 2TQ  2TQ  '(2S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid'  ligand  19  11  .  2021-08-04  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2TQ
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
 2TQ  OXT  O  OC     0  -0.619  -2.9961  -0.1671  -0.2210
 2TQ  C    C  C      0   0.409  -1.9391   0.3101   0.2393
 2TQ  O    O  O     -1  -0.596  -1.8185   1.1420   1.1528
 2TQ  CA   C  CH1    0  -0.209  -0.6632  -0.2215  -0.4349
 2TQ  CB   C  CH2    0  -0.470  -0.5170  -1.7607  -0.3050
 2TQ  CG   C  CH2    0  -0.459   0.9918  -2.0198  -0.1919
 2TQ  CD   C  C      0  -0.050   1.4656  -0.8212   0.6194
 2TQ  N    N  N      0  -0.421   0.5888   0.2480   0.1337
 2TQ  CAH  C  C      0   0.481   1.6061   0.9271  -0.4648
 2TQ  OAB  O  O      0  -0.456   1.5995   1.8637  -1.2297
 2TQ  CAF  C  C      0  -0.630   2.6700   0.0126   0.1373
 2TQ  H2   H  HCH1   0   0.247  -0.6963   0.0589  -1.4940
 2TQ  H3   H  HCH2   0   0.235  -1.0196  -2.1091   0.6006
 2TQ  H4   H  HCH2   0   0.249  -0.9711  -2.2819  -1.1464
 2TQ  H5   H  HCH2   0   0.248   1.2209  -2.9777   0.2751
 2TQ  H6   H  HCH2   0   0.233   1.4559  -2.0112  -1.1822
 2TQ  H7   H  H      0   0.247   1.4084  -0.9939   1.6963
 2TQ  H8   H  H      0   0.281   3.2864   0.4642   0.9147
 2TQ  H9   H  H      0   0.279   3.3139  -0.4716  -0.5972

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
 2TQ  CAF  CAH  single  1.527  0.020  1.527
 2TQ  CAF  CD   single  1.542  0.020  1.542
 2TQ  CAH  OAB  double  1.209  0.020  1.209
 2TQ  CAH  N    single  1.362  0.020  1.362
 2TQ  CG   CD   single  1.523  0.020  1.523
 2TQ  CG   CB   single  1.535  0.020  1.535
 2TQ  CD   N    single  1.466  0.020  1.466
 2TQ  N    CA   single  1.453  0.020  1.453
 2TQ  CB   CA   single  1.552  0.020  1.552
 2TQ  CA   C    single  1.538  0.020  1.538
 2TQ  O    C    deloc   1.241  0.020  1.241
 2TQ  C    OXT  deloc   1.248  0.020  1.248
 2TQ  CA   H2   single  0.970  0.020  1.090
 2TQ  CB   H3   single  0.970  0.020  1.090
 2TQ  CB   H4   single  0.970  0.020  1.090
 2TQ  CG   H5   single  0.970  0.020  1.090
 2TQ  CG   H6   single  0.970  0.020  1.090
 2TQ  CD   H7   single  0.970  0.020  1.090
 2TQ  CAF  H8   single  0.970  0.020  1.090
 2TQ  CAF  H9   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
 2TQ  CA   C    O    118.27  3.000
 2TQ  O    C    OXT  127.59  3.000
 2TQ  CA   C    OXT  114.14  3.000
 2TQ  H2   CA   N    108.75  3.000
 2TQ  H2   CA   CB   109.72  3.000
 2TQ  N    CA   CB   101.92  3.000
 2TQ  H2   CA   C    108.07  3.000
 2TQ  CB   CA   C    112.60  3.000
 2TQ  N    CA   C    115.58  3.000
 2TQ  H4   CB   H3   107.22  3.000
 2TQ  H4   CB   CG   112.71  3.000
 2TQ  H3   CB   CG   109.71  3.000
 2TQ  H4   CB   CA   111.77  3.000
 2TQ  H3   CB   CA   110.02  3.000
 2TQ  CG   CB   CA   105.44  3.000
 2TQ  H6   CG   H5   107.80  3.000
 2TQ  H6   CG   CD   110.13  3.000
 2TQ  H5   CG   CD   113.45  3.000
 2TQ  H6   CG   CB   110.43  3.000
 2TQ  H5   CG   CB   112.74  3.000
 2TQ  CD   CG   CB   102.25  3.000
 2TQ  H7   CD   CAF  115.76  3.000
 2TQ  H7   CD   N    114.25  3.000
 2TQ  CAF  CD   N     88.23  3.000
 2TQ  H7   CD   CG   112.62  3.000
 2TQ  N    CD   CG   102.21  3.000
 2TQ  CAF  CD   CG   120.13  3.000
 2TQ  CAH  N    CD    93.59  3.000
 2TQ  CD   N    CA   114.17  3.000
 2TQ  CAH  N    CA   129.26  3.000
 2TQ  CAF  CAH  OAB  135.83  3.000
 2TQ  OAB  CAH  N    131.31  3.000
 2TQ  CAF  CAH  N     92.78  3.000
 2TQ  H9   CAF  H8   109.30  3.000
 2TQ  H9   CAF  CAH  114.32  3.000
 2TQ  H8   CAF  CAH  115.29  3.000
 2TQ  H9   CAF  CD   115.58  3.000
 2TQ  H8   CAF  CD   116.28  3.000
 2TQ  CAH  CAF  CD    84.43  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
 2TQ  CONST_02  N    CAH  CAF  CD     0.00   0.0  0
 2TQ  CONST_04  OAB  CAH  CAF  CD   180.00   0.0  0
 2TQ  CONST_05  OAB  CAH  N    CD   180.00   0.0  0
 2TQ  Var_01    CD   CG   CB   CA    35.87  30.0  1
 2TQ  Var_02    H8   CAF  CAH  N   -109.06  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
 2TQ  chir_01  CA  N  CB  C    negativ
 2TQ  chir_02  CD  N  CG  CAF  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
 2TQ  plan-1  CA   0.020
 2TQ  plan-1  CD   0.020
 2TQ  plan-1  N    0.020
 2TQ  plan-1  CAH  0.020
 2TQ  plan-1  OAB  0.020
 2TQ  plan-1  CAF  0.020
 2TQ  plan-2  OXT  0.020
 2TQ  plan-2  C    0.020
 2TQ  plan-2  O    0.020
 2TQ  plan-2  CA   0.020

