# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 19:07:18 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: (2R,3aR,6R,7S,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6,7-dihydroxyhexahydro-2H-furo[3,2-b]pyran-2-carboxylic acid (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](C[C@@]1(C[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O1)C(O)=O)C(O)=O
#
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
 8EP  8EP  '(2R,3aR,6R,7S,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6,7-dihydroxyhexahydro-2H-furo[3,2-b]pyran-2-carboxylic acid (non-preferred name)'  ligand  35  20  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_8EP
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
 8EP  OAC   O  OC    -1  -0.589  -0.4231   1.5349   1.7259
 8EP  CAN   C  C      0   0.406  -0.5785   1.7018   0.5056
 8EP  OAE   O  O      0  -0.622  -0.9342   2.7565  -0.0641
 8EP  CAT   C  CT     0   0.152  -0.3930   0.4807  -0.4248
 8EP  CB    C  CH2    0  -0.445  -1.7760  -0.0514  -0.8327
 8EP  CA    C  CH1    0  -0.214  -2.8188  -0.2580   0.2810
 8EP  N     N  NH2    0  -0.805  -2.4029  -1.0995   1.3916
 8EP  C     C  C      0   0.400  -4.0886  -0.8211  -0.3909
 8EP  O     O  O     -1  -0.612  -4.2781  -2.0519  -0.3158
 8EP  OXT   O  OC     0  -0.626  -4.8031  -0.0001  -1.0042
 8EP  OAL   O  O2     0  -0.505   0.3555  -0.5374   0.2418
 8EP  CAS   C  CH1    0   0.062   1.4292  -0.9565  -0.5559
 8EP  CAQ   C  CH1    0  -0.018   2.5664  -1.5042   0.3010
 8EP  OAG   O  OH1    0  -0.677   3.3631  -2.2695  -0.5793
 8EP  CAP   C  CH1    0   0.007   3.4086  -0.3933   0.9385
 8EP  OAF   O  OH1    0  -0.653   2.7150   0.0913   2.0588
 8EP  CAH   C  CH2    0  -0.224   3.7024   0.6863  -0.0917
 8EP  OAK   O  O2     0  -0.483   2.5268   1.2169  -0.6517
 8EP  CAR   C  CH1    0  -0.002   1.8006   0.2619  -1.3938
 8EP  CAJ   C  CH2    0  -0.516   0.4243   0.8123  -1.6900
 8EP  HB    H  HCH2   0   0.216  -2.1999   0.6420  -1.5642
 8EP  HBA   H  HCH2   0   0.209  -1.6268  -1.0019  -1.3627
 8EP  HA    H  HCH1   0   0.201  -3.0708   0.7272   0.6873
 8EP  HN    H  HNH2   0   0.315  -2.2260  -2.0316   1.0382
 8EP  HNA   H  HNH2   0   0.337  -1.5173  -0.7566   1.7420
 8EP  HAS   H  HCH1   0   0.204   1.1212  -1.7604  -1.2453
 8EP  HAQ   H  HCH1   0   0.226   2.1443  -2.1313   1.0992
 8EP  HOAG  H  HOH1   0   0.453   4.0861  -2.6590  -0.0780
 8EP  HAP   H  HCH1   0   0.205   4.3769  -0.8304   1.2362
 8EP  HOAF  H  HOH1   0   0.445   3.1957   0.8455   2.4126
 8EP  HAH   H  HCH2   0   0.242   4.2458   1.5166   0.3679
 8EP  HAHA  H  HCH2   0   0.201   4.3570   0.2649  -0.8678
 8EP  HAR   H  HCH1   0   0.223   2.3553  -0.0224  -2.2989
 8EP  HAJ   H  HCH2   0   0.237   0.0189   0.2880  -2.5600
 8EP  HAJA  H  HCH2   0   0.250   0.4240   1.8756  -1.9217

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
 8EP  OAC  CAN   deloc   1.241  0.020  1.241
 8EP  CAN  OAE   deloc   1.250  0.020  1.250
 8EP  CAN  CAT   single  1.546  0.020  1.546
 8EP  CAT  CB    single  1.537  0.020  1.537
 8EP  CAT  OAL   single  1.429  0.020  1.429
 8EP  CAT  CAJ   single  1.542  0.020  1.542
 8EP  CB   CA    single  1.540  0.020  1.540
 8EP  CA   N     single  1.454  0.020  1.454
 8EP  CA   C     single  1.543  0.020  1.543
 8EP  C    O     deloc   1.248  0.020  1.248
 8EP  C    OXT   deloc   1.249  0.020  1.249
 8EP  OAL  CAS   single  1.402  0.020  1.402
 8EP  CAS  CAQ   single  1.526  0.020  1.526
 8EP  CAS  CAR   single  1.525  0.020  1.525
 8EP  CAQ  OAG   single  1.413  0.020  1.413
 8EP  CAQ  CAP   single  1.533  0.020  1.533
 8EP  CAP  OAF   single  1.404  0.020  1.404
 8EP  CAP  CAH   single  1.521  0.020  1.521
 8EP  CAH  OAK   single  1.406  0.020  1.406
 8EP  OAK  CAR   single  1.411  0.020  1.411
 8EP  CAR  CAJ   single  1.512  0.020  1.512
 8EP  CB   HB    single  0.970  0.020  1.090
 8EP  CB   HBA   single  0.970  0.020  1.090
 8EP  CA   HA    single  0.970  0.020  1.090
 8EP  N    HN    single  0.890  0.020  1.040
 8EP  N    HNA   single  0.890  0.020  1.040
 8EP  CAS  HAS   single  0.970  0.020  1.090
 8EP  CAQ  HAQ   single  0.970  0.020  1.090
 8EP  OAG  HOAG  single  0.850  0.020  0.980
 8EP  CAP  HAP   single  0.970  0.020  1.090
 8EP  OAF  HOAF  single  0.850  0.020  0.980
 8EP  CAH  HAH   single  0.970  0.020  1.090
 8EP  CAH  HAHA  single  0.970  0.020  1.090
 8EP  CAR  HAR   single  0.970  0.020  1.090
 8EP  CAJ  HAJ   single  0.970  0.020  1.090
 8EP  CAJ  HAJA  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
 8EP  CAT   CAN  OAE  115.21  3.000
 8EP  CAT   CAN  OAC  118.06  3.000
 8EP  OAE   CAN  OAC  126.64  3.000
 8EP  CAJ   CAT  OAL  104.97  3.000
 8EP  CAJ   CAT  CB   109.49  3.000
 8EP  OAL   CAT  CB   110.39  3.000
 8EP  CAJ   CAT  CAN  112.79  3.000
 8EP  OAL   CAT  CAN  110.17  3.000
 8EP  CB    CAT  CAN  108.97  3.000
 8EP  HBA   CB   HB   106.18  3.000
 8EP  HBA   CB   CA   108.96  3.000
 8EP  HB    CB   CA   107.84  3.000
 8EP  HBA   CB   CAT  107.79  3.000
 8EP  HB    CB   CAT  107.87  3.000
 8EP  CA    CB   CAT  117.64  3.000
 8EP  HA    CA   C    107.48  3.000
 8EP  HA    CA   N    107.65  3.000
 8EP  C     CA   N    110.90  3.000
 8EP  HA    CA   CB   107.67  3.000
 8EP  C     CA   CB   106.94  3.000
 8EP  N     CA   CB   115.88  3.000
 8EP  HNA   N    HN   106.25  3.000
 8EP  HNA   N    CA   108.57  3.000
 8EP  HN    N    CA   108.43  3.000
 8EP  OXT   C    O    126.23  3.000
 8EP  OXT   C    CA   116.40  3.000
 8EP  O     C    CA   117.31  3.000
 8EP  CAS   OAL  CAT  110.41  3.000
 8EP  HAS   CAS  CAR  107.88  3.000
 8EP  HAS   CAS  CAQ  107.31  3.000
 8EP  CAR   CAS  CAQ  114.46  3.000
 8EP  HAS   CAS  OAL  111.08  3.000
 8EP  CAR   CAS  OAL  105.10  3.000
 8EP  CAQ   CAS  OAL  111.01  3.000
 8EP  HAQ   CAQ  CAP  108.81  3.000
 8EP  HAQ   CAQ  OAG  111.09  3.000
 8EP  CAP   CAQ  OAG  109.99  3.000
 8EP  HAQ   CAQ  CAS  109.05  3.000
 8EP  CAP   CAQ  CAS  112.52  3.000
 8EP  OAG   CAQ  CAS  105.36  3.000
 8EP  HOAG  OAG  CAQ  108.57  3.000
 8EP  HAP   CAP  CAH  107.12  3.000
 8EP  HAP   CAP  OAF  110.80  3.000
 8EP  CAH   CAP  OAF  113.02  3.000
 8EP  HAP   CAP  CAQ  107.89  3.000
 8EP  CAH   CAP  CAQ  109.80  3.000
 8EP  OAF   CAP  CAQ  108.09  3.000
 8EP  HOAF  OAF  CAP  108.50  3.000
 8EP  HAHA  CAH  HAH  106.97  3.000
 8EP  HAHA  CAH  OAK  111.19  3.000
 8EP  HAH   CAH  OAK  107.24  3.000
 8EP  HAHA  CAH  CAP  108.73  3.000
 8EP  HAH   CAH  CAP  110.50  3.000
 8EP  OAK   CAH  CAP  112.09  3.000
 8EP  CAR   OAK  CAH  112.61  3.000
 8EP  HAR   CAR  CAJ  113.10  3.000
 8EP  HAR   CAR  OAK  110.40  3.000
 8EP  CAJ   CAR  OAK  108.98  3.000
 8EP  HAR   CAR  CAS  111.65  3.000
 8EP  CAJ   CAR  CAS  100.19  3.000
 8EP  OAK   CAR  CAS  112.17  3.000
 8EP  HAJA  CAJ  HAJ  107.39  3.000
 8EP  HAJA  CAJ  CAR  113.44  3.000
 8EP  HAJ   CAJ  CAR  108.59  3.000
 8EP  HAJA  CAJ  CAT  112.62  3.000
 8EP  HAJ   CAJ  CAT  110.67  3.000
 8EP  CAR   CAJ  CAT  104.09  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
 8EP  Var_01  HAH  CAH  OAK  CAR  174.05  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
 8EP  chir_01  CAT  CB   OAL  CAJ  negativ
 8EP  chir_02  CA   N    C    CB   positiv
 8EP  chir_03  CAS  OAL  CAQ  CAR  positiv
 8EP  chir_04  CAQ  OAG  CAS  CAP  positiv
 8EP  chir_05  CAP  OAF  CAQ  CAH  negativ
 8EP  chir_06  CAR  OAK  CAS  CAJ  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
 8EP  plan-1  OAC  0.020
 8EP  plan-1  CAN  0.020
 8EP  plan-1  OAE  0.020
 8EP  plan-1  CAT  0.020
 8EP  plan-2  CA   0.020
 8EP  plan-2  C    0.020
 8EP  plan-2  O    0.020
 8EP  plan-2  OXT  0.020

