# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 01:51:29 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  33  18  .  2022-07-25  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_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  -0.611   4.2863  -1.4119   0.2261
 MS8  C     C  C      0   0.401   3.7944  -0.2661   0.2375
 MS8  OXT   O  OC    -1  -0.627   4.3073   0.7528   0.7474
 MS8  CA    C  CH1    0  -0.221   2.3943  -0.0851  -0.3858
 MS8  N     N  NH2    0  -0.802   2.1144  -1.1306  -1.3569
 MS8  CB    C  CH2    0  -0.434   1.3914   0.0421   0.7751
 MS8  CAS   C  CT     0   0.145  -0.0874   0.2218   0.4107
 MS8  CAJ   C  CH2    0  -0.500  -0.9147   0.5457   1.6643
 MS8  CAN   C  C      0   0.418  -0.2101   1.3290  -0.6653
 MS8  OAC   O  OC    -1  -0.599  -0.4759   0.9906  -1.8322
 MS8  OAE   O  O      0  -0.621   0.0345   2.4871  -0.2652
 MS8  OAL   O  O2     0  -0.518  -0.6298  -1.0102  -0.0626
 MS8  CAR   C  CH1    0   0.068  -1.7840  -1.3771   0.6648
 MS8  CAQ   C  CH1    0  -0.015  -2.2489  -0.1001   1.3635
 MS8  CAH   C  CH2    0  -0.474  -2.8262  -1.9976  -0.2495
 MS8  CAP   C  CH2    0  -0.456  -3.5262  -0.9412  -1.0916
 MS8  CAG   C  CH2    0  -0.180  -4.0337   0.1574  -0.1775
 MS8  OAK   O  O2     0  -0.484  -2.9716   0.7697   0.5200
 MS8  HA    H  HCH1   0   0.204   2.3989   0.8694  -0.9236
 MS8  HN    H  HNH2   0   0.316   2.1461  -2.0267  -0.8868
 MS8  HNA   H  HNH2   0   0.334   1.1653  -1.0183  -1.6901
 MS8  HB    H  HCH2   0   0.206   1.4725  -0.8394   1.4238
 MS8  HBA   H  HCH2   0   0.215   1.6915   0.8983   1.3830
 MS8  HAJ   H  HCH2   0   0.233  -0.4791   0.0685   2.5479
 MS8  HAJA  H  HCH2   0   0.247  -0.9783   1.6138   1.8619
 MS8  HAR   H  HCH1   0   0.204  -1.5219  -2.1048   1.4489
 MS8  HAQ   H  HCH1   0   0.219  -2.8350  -0.3394   2.2628
 MS8  HAH   H  HCH2   0   0.238  -2.3661  -2.7714  -0.8689
 MS8  HAHA  H  HCH2   0   0.220  -3.5643  -2.5044   0.3806
 MS8  HAP   H  HCH2   0   0.234  -2.8352  -0.5127  -1.8205
 MS8  HAPA  H  HCH2   0   0.225  -4.3629  -1.3786  -1.6411
 MS8  HAG   H  HCH2   0   0.230  -4.5309   0.9479  -0.7431
 MS8  HAGA  H  HCH2   0   0.187  -4.7732  -0.2584   0.5246

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     deloc   1.247  0.020  1.247
 MS8  C    OXT   deloc   1.250  0.020  1.250
 MS8  C    CA    single  1.543  0.020  1.543
 MS8  CA   N     single  1.454  0.020  1.454
 MS8  CA   CB    single  1.539  0.020  1.539
 MS8  CB   CAS   single  1.534  0.020  1.534
 MS8  CAS  CAJ   single  1.537  0.020  1.537
 MS8  CAS  CAN   single  1.549  0.020  1.549
 MS8  CAS  OAL   single  1.427  0.020  1.427
 MS8  CAJ  CAQ   single  1.512  0.020  1.512
 MS8  CAN  OAC   deloc   1.244  0.020  1.244
 MS8  CAN  OAE   deloc   1.249  0.020  1.249
 MS8  OAL  CAR   single  1.413  0.020  1.413
 MS8  CAR  CAQ   single  1.528  0.020  1.528
 MS8  CAR  CAH   single  1.519  0.020  1.519
 MS8  CAQ  OAK   single  1.411  0.020  1.411
 MS8  CAH  CAP   single  1.522  0.020  1.522
 MS8  CAP  CAG   single  1.517  0.020  1.517
 MS8  CAG  OAK   single  1.411  0.020  1.411
 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  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  116.21  3.000
 MS8  CA    C    O    117.52  3.000
 MS8  OXT   C    O    126.23  3.000
 MS8  HA    CA   CB   107.51  3.000
 MS8  HA    CA   N    107.42  3.000
 MS8  CB    CA   N    115.95  3.000
 MS8  HA    CA   C    107.26  3.000
 MS8  CB    CA   C    107.23  3.000
 MS8  N     CA   C    111.10  3.000
 MS8  HNA   N    HN   106.29  3.000
 MS8  HNA   N    CA   108.70  3.000
 MS8  HN    N    CA   108.68  3.000
 MS8  HBA   CB   HB   106.28  3.000
 MS8  HBA   CB   CAS  107.78  3.000
 MS8  HB    CB   CAS  107.81  3.000
 MS8  HBA   CB   CA   107.79  3.000
 MS8  HB    CB   CA   109.35  3.000
 MS8  CAS   CB   CA   117.30  3.000
 MS8  OAL   CAS  CAN  110.90  3.000
 MS8  OAL   CAS  CAJ  104.36  3.000
 MS8  CAN   CAS  CAJ  111.93  3.000
 MS8  OAL   CAS  CB   110.13  3.000
 MS8  CAN   CAS  CB   108.98  3.000
 MS8  CAJ   CAS  CB   110.49  3.000
 MS8  HAJA  CAJ  HAJ  107.73  3.000
 MS8  HAJA  CAJ  CAQ  113.81  3.000
 MS8  HAJ   CAJ  CAQ  109.00  3.000
 MS8  HAJA  CAJ  CAS  112.74  3.000
 MS8  HAJ   CAJ  CAS  110.64  3.000
 MS8  CAQ   CAJ  CAS  102.87  3.000
 MS8  OAE   CAN  OAC  126.47  3.000
 MS8  OAE   CAN  CAS  115.13  3.000
 MS8  OAC   CAN  CAS  118.31  3.000
 MS8  CAR   OAL  CAS  111.35  3.000
 MS8  HAR   CAR  CAH  108.78  3.000
 MS8  HAR   CAR  CAQ  107.40  3.000
 MS8  CAH   CAR  CAQ  114.07  3.000
 MS8  HAR   CAR  OAL  110.10  3.000
 MS8  CAH   CAR  OAL  110.90  3.000
 MS8  CAQ   CAR  OAL  105.48  3.000
 MS8  HAQ   CAQ  OAK  110.49  3.000
 MS8  HAQ   CAQ  CAR  110.75  3.000
 MS8  OAK   CAQ  CAR  113.44  3.000
 MS8  HAQ   CAQ  CAJ  113.60  3.000
 MS8  OAK   CAQ  CAJ  107.91  3.000
 MS8  CAR   CAQ  CAJ  100.33  3.000
 MS8  HAHA  CAH  HAH  106.40  3.000
 MS8  HAHA  CAH  CAP  109.25  3.000
 MS8  HAH   CAH  CAP  111.82  3.000
 MS8  HAHA  CAH  CAR  107.77  3.000
 MS8  HAH   CAH  CAR  109.97  3.000
 MS8  CAP   CAH  CAR  111.42  3.000
 MS8  HAPA  CAP  HAP  107.82  3.000
 MS8  HAPA  CAP  CAG  109.69  3.000
 MS8  HAP   CAP  CAG  109.26  3.000
 MS8  HAPA  CAP  CAH  110.66  3.000
 MS8  HAP   CAP  CAH  110.54  3.000
 MS8  CAG   CAP  CAH  108.86  3.000
 MS8  HAGA  CAG  HAG  107.33  3.000
 MS8  HAGA  CAG  OAK  110.75  3.000
 MS8  HAG   CAG  OAK  106.54  3.000
 MS8  HAGA  CAG  CAP  109.60  3.000
 MS8  HAG   CAG  CAP  111.39  3.000
 MS8  OAK   CAG  CAP  111.13  3.000
 MS8  CAG   OAK  CAQ  114.44  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  Var_01  CAG  CAP  CAH  CAR  -51.60  30.0  1
 MS8  Var_02  OAK  CAG  CAP  CAH   60.45  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-2  CAS  0.020
 MS8  plan-2  CAN  0.020
 MS8  plan-2  OAC  0.020
 MS8  plan-2  OAE  0.020

