# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 16 19:18:23 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: (2R,3aR,7aR)-2-[(2S)-2-amino-2-carboxyethyl]hexahydro-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]2OCCC[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
 MS8  MS8  '(2R,3aR,7aR)-2-[(2S)-2-amino-2-carboxyethyl]hexahydro-2H-furo[3,2-b]pyran-2-carboxylic acid (non-preferred name)'  ligand  35  18  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MS8
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
 MS8  O     O  O     0  -0.435   4.4624  -1.2880   0.2561
 MS8  C     C  C     0   0.550   3.8125  -0.2791   0.1595
 MS8  OXT   O  OH1   0  -0.592   4.2426   0.9115   0.5589
 MS8  CA    C  CH1   0  -0.236   2.3985  -0.2168  -0.3890
 MS8  N     N  NH2   0  -0.780   2.1675  -1.3797  -1.2163
 MS8  CB    C  CH2   0  -0.459   1.4463  -0.0194   0.8115
 MS8  CAS   C  CT    0   0.148  -0.0376   0.1788   0.4742
 MS8  CAJ   C  CH2   0  -0.511  -0.8585   0.4604   1.7427
 MS8  CAN   C  C     0   0.540  -0.1555   1.3542  -0.4969
 MS8  OAC   O  OH1   0  -0.576  -0.4271   0.9937  -1.7387
 MS8  OAE   O  O     0  -0.444   0.0552   2.4950  -0.1653
 MS8  OAL   O  O2    0  -0.511  -0.6027  -0.9865  -0.0850
 MS8  CAR   C  CH1   0   0.059  -1.7891  -1.3620   0.6131
 MS8  CAQ   C  CH1   0  -0.021  -2.2096  -0.1010   1.3606
 MS8  CAH   C  CH2   0  -0.477  -2.8394  -1.8981  -0.3413
 MS8  CAP   C  CH2   0  -0.460  -3.5075  -0.7889  -1.1419
 MS8  CAG   C  CH2   0  -0.183  -3.9336   0.3251  -0.2054
 MS8  OAK   O  O2    0  -0.487  -2.8298   0.8409   0.5147
 MS8  HOXT  H  HOH1  0   0.483   5.1239   0.8330   0.9546
 MS8  HA    H  HCH1  0   0.278   2.3492   0.6690  -1.0307
 MS8  HN    H  HNH2  0   0.344   2.1413  -2.2137  -0.6421
 MS8  HNA   H  HNH2  0   0.356   1.2530  -1.3123  -1.6414
 MS8  HB    H  HCH2  0   0.262   1.5193  -0.8874   1.4737
 MS8  HBA   H  HCH2  0   0.262   1.7677   0.8477   1.3923
 MS8  HAJ   H  HCH2  0   0.268  -0.4504  -0.1036   2.5847
 MS8  HAJA  H  HCH2  0   0.275  -0.8782   1.5116   2.0251
 MS8  HOAC  H  HOH1  0   0.480  -0.4447   1.7791  -2.3066
 MS8  HAR   H  HCH1  0   0.232  -1.5468  -2.1368   1.3524
 MS8  HAQ   H  HCH1  0   0.245  -2.8451  -0.3405   2.2235
 MS8  HAH   H  HCH2  0   0.249  -2.3990  -2.6572  -0.9916
 MS8  HAHA  H  HCH2  0   0.233  -3.5924  -2.4110   0.2644
 MS8  HAP   H  HCH2  0   0.234  -2.8298  -0.3931  -1.9004
 MS8  HAPA  H  HCH2  0   0.237  -4.3841  -1.1766  -1.6649
 MS8  HAG   H  HCH2  0   0.239  -4.3650   1.1630  -0.7547
 MS8  HAGA  H  HCH2  0   0.199  -4.7015  -0.0450   0.4893

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
 MS8  O    C     double  1.204  0.020  1.204
 MS8  C    OXT   single  1.327  0.020  1.327
 MS8  C    CA    single  1.518  0.020  1.518
 MS8  CA   N     single  1.446  0.020  1.446
 MS8  CA   CB    single  1.545  0.020  1.545
 MS8  CB   CAS   single  1.535  0.020  1.535
 MS8  CAS  CAJ   single  1.537  0.020  1.537
 MS8  CAS  CAN   single  1.529  0.020  1.529
 MS8  CAS  OAL   single  1.411  0.020  1.411
 MS8  CAJ  CAQ   single  1.512  0.020  1.512
 MS8  CAN  OAC   single  1.321  0.020  1.321
 MS8  CAN  OAE   double  1.207  0.020  1.207
 MS8  OAL  CAR   single  1.427  0.020  1.427
 MS8  CAR  CAQ   single  1.525  0.020  1.525
 MS8  CAR  CAH   single  1.517  0.020  1.517
 MS8  CAQ  OAK   single  1.410  0.020  1.410
 MS8  CAH  CAP   single  1.522  0.020  1.522
 MS8  CAP  CAG   single  1.516  0.020  1.516
 MS8  CAG  OAK   single  1.415  0.020  1.415
 MS8  OXT  HOXT  single  0.850  0.020  0.980
 MS8  CA   HA    single  0.970  0.020  1.090
 MS8  N    HN    single  0.890  0.020  1.040
 MS8  N    HNA   single  0.890  0.020  1.040
 MS8  CB   HB    single  0.970  0.020  1.090
 MS8  CB   HBA   single  0.970  0.020  1.090
 MS8  CAJ  HAJ   single  0.970  0.020  1.090
 MS8  CAJ  HAJA  single  0.970  0.020  1.090
 MS8  OAC  HOAC  single  0.850  0.020  0.980
 MS8  CAR  HAR   single  0.970  0.020  1.090
 MS8  CAQ  HAQ   single  0.970  0.020  1.090
 MS8  CAH  HAH   single  0.970  0.020  1.090
 MS8  CAH  HAHA  single  0.970  0.020  1.090
 MS8  CAP  HAP   single  0.970  0.020  1.090
 MS8  CAP  HAPA  single  0.970  0.020  1.090
 MS8  CAG  HAG   single  0.970  0.020  1.090
 MS8  CAG  HAGA  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
 MS8  CA    C    OXT  111.95  3.000
 MS8  CA    C    O    124.49  3.000
 MS8  OXT   C    O    123.54  3.000
 MS8  HOXT  OXT  C    110.17  3.000
 MS8  HA    CA   CB   108.92  3.000
 MS8  HA    CA   N    107.95  3.000
 MS8  CB    CA   N    116.68  3.000
 MS8  HA    CA   C    106.67  3.000
 MS8  CB    CA   C    107.37  3.000
 MS8  N     CA   C    108.82  3.000
 MS8  HNA   N    HN   105.66  3.000
 MS8  HNA   N    CA   109.36  3.000
 MS8  HN    N    CA   110.00  3.000
 MS8  HBA   CB   HB   106.76  3.000
 MS8  HBA   CB   CAS  107.39  3.000
 MS8  HB    CB   CAS  107.46  3.000
 MS8  HBA   CB   CA   109.48  3.000
 MS8  HB    CB   CA   109.14  3.000
 MS8  CAS   CB   CA   116.21  3.000
 MS8  OAL   CAS  CAN  110.63  3.000
 MS8  OAL   CAS  CAJ  105.34  3.000
 MS8  CAN   CAS  CAJ  110.00  3.000
 MS8  OAL   CAS  CB   111.58  3.000
 MS8  CAN   CAS  CB   108.27  3.000
 MS8  CAJ   CAS  CB   111.02  3.000
 MS8  HAJA  CAJ  HAJ  107.78  3.000
 MS8  HAJA  CAJ  CAQ  114.07  3.000
 MS8  HAJ   CAJ  CAQ  109.68  3.000
 MS8  HAJA  CAJ  CAS  113.62  3.000
 MS8  HAJ   CAJ  CAS  109.99  3.000
 MS8  CAQ   CAJ  CAS  101.57  3.000
 MS8  OAE   CAN  OAC  123.51  3.000
 MS8  OAE   CAN  CAS  122.60  3.000
 MS8  OAC   CAN  CAS  113.76  3.000
 MS8  HOAC  OAC  CAN  109.47  3.000
 MS8  CAR   OAL  CAS  110.89  3.000
 MS8  HAR   CAR  CAH  109.08  3.000
 MS8  HAR   CAR  CAQ  108.32  3.000
 MS8  CAH   CAR  CAQ  114.19  3.000
 MS8  HAR   CAR  OAL  109.37  3.000
 MS8  CAH   CAR  OAL  111.15  3.000
 MS8  CAQ   CAR  OAL  104.57  3.000
 MS8  HAQ   CAQ  OAK  111.27  3.000
 MS8  HAQ   CAQ  CAR  111.37  3.000
 MS8  OAK   CAQ  CAR  112.31  3.000
 MS8  HAQ   CAQ  CAJ  113.54  3.000
 MS8  OAK   CAQ  CAJ  107.26  3.000
 MS8  CAR   CAQ  CAJ  100.63  3.000
 MS8  HAHA  CAH  HAH  106.34  3.000
 MS8  HAHA  CAH  CAP  109.31  3.000
 MS8  HAH   CAH  CAP  111.73  3.000
 MS8  HAHA  CAH  CAR  107.09  3.000
 MS8  HAH   CAH  CAR  109.94  3.000
 MS8  CAP   CAH  CAR  112.16  3.000
 MS8  HAPA  CAP  HAP  107.12  3.000
 MS8  HAPA  CAP  CAG  109.33  3.000
 MS8  HAP   CAP  CAG  109.71  3.000
 MS8  HAPA  CAP  CAH  110.21  3.000
 MS8  HAP   CAP  CAH  110.92  3.000
 MS8  CAG   CAP  CAH  109.50  3.000
 MS8  HAGA  CAG  HAG  107.49  3.000
 MS8  HAGA  CAG  OAK  110.24  3.000
 MS8  HAG   CAG  OAK  106.55  3.000
 MS8  HAGA  CAG  CAP  109.82  3.000
 MS8  HAG   CAG  CAP  111.37  3.000
 MS8  OAK   CAG  CAP  111.27  3.000
 MS8  CAG   OAK  CAQ  113.89  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
 MS8  CONST_01  HOAC  OAC  CAN  CAS  180.00   0.0  0
 MS8  CONST_02  HOXT  OXT  C    O      0.00   0.0  0
 MS8  Var_01    CAG   CAP  CAH  CAR  -48.41  30.0  1
 MS8  Var_02    OAK   CAG  CAP  CAH   58.00  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
 MS8  chir_01  CA   C    N    CB   negativ
 MS8  chir_02  CAS  OAL  CAJ  CAN  positiv
 MS8  chir_03  CAR  OAL  CAQ  CAH  negativ
 MS8  chir_04  CAQ  OAK  CAJ  CAR  positiv

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
 MS8  plan-1  O     0.020
 MS8  plan-1  C     0.020
 MS8  plan-1  OXT   0.020
 MS8  plan-1  CA    0.020
 MS8  plan-1  HOXT  0.020
 MS8  plan-2  CAS   0.020
 MS8  plan-2  CAN   0.020
 MS8  plan-2  OAC   0.020
 MS8  plan-2  OAE   0.020
 MS8  plan-2  HOAC  0.020

