global_
_lib_name         ?
_lib_version      ?
_lib_update       ?
# ------------------------------------------------
#
# ---   LIST OF MONOMERS ---
#
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
MS8      MS8 '"(2R,3aR,7aR)-2-[(2S)-2-amino-3-hydr' non-polymer        33  18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
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.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 MS8           OAE    O    OC       -0.500      0.000    0.000    0.000
 MS8           CAN    C    C         0.000     -1.024   -0.517   -0.498
 MS8           OAC    O    OC       -0.500     -1.025   -0.874   -1.698
 MS8           CAS    C    CT        0.000     -2.257   -0.713    0.347
 MS8           CB     C    CH2       0.000     -2.281   -2.135    0.911
 MS8           HB     H    H         0.000     -3.226   -2.302    1.433
 MS8           HBA    H    H         0.000     -1.452   -2.262    1.610
 MS8           CA     C    CH1       0.000     -2.144   -3.140   -0.234
 MS8           HA     H    H         0.000     -1.238   -2.914   -0.814
 MS8           N      N    NH2       0.000     -3.320   -3.049   -1.109
 MS8           HNA    H    H         0.000     -3.212   -2.808   -2.088
 MS8           HN     H    H         0.000     -4.247   -3.227   -0.741
 MS8           C      C    C         0.000     -2.044   -4.533    0.330
 MS8           OXT    O    OC       -0.500     -0.953   -4.950    0.779
 MS8           O      O    OC       -0.500     -3.051   -5.276    0.345
 MS8           OAL    O    O2        0.000     -3.437   -0.479   -0.444
 MS8           CAR    C    CH1       0.000     -4.402    0.118    0.434
 MS8           HAR    H    H         0.000     -4.820   -0.656    1.092
 MS8           CAH    C    CH2       0.000     -5.528    0.795   -0.321
 MS8           HAH    H    H         0.000     -6.286    1.120    0.395
 MS8           HAHA   H    H         0.000     -5.968    0.077   -1.015
 MS8           CAP    C    CH2       0.000     -5.005    2.006   -1.099
 MS8           HAP    H    H         0.000     -5.833    2.524   -1.586
 MS8           HAPA   H    H         0.000     -4.284    1.685   -1.853
 MS8           CAG    C    CH2       0.000     -4.321    2.952   -0.105
 MS8           HAG    H    H         0.000     -5.033    3.260    0.664
 MS8           HAGA   H    H         0.000     -3.948    3.834   -0.628
 MS8           OAK    O    O2        0.000     -3.232    2.262    0.503
 MS8           CAQ    C    CH1       0.000     -3.582    1.114    1.278
 MS8           HAQ    H    H         0.000     -4.080    1.377    2.222
 MS8           CAJ    C    CH2       0.000     -2.268    0.309    1.500
 MS8           HAJA   H    H         0.000     -2.266   -0.219    2.456
 MS8           HAJ    H    H         0.000     -1.382    0.944    1.435
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
 MS8      OAE    n/a    CAN    START
 MS8      CAN    OAE    CAS    .
 MS8      OAC    CAN    .      .
 MS8      CAS    CAN    OAL    .
 MS8      CB     CAS    CA     .
 MS8      HB     CB     .      .
 MS8      HBA    CB     .      .
 MS8      CA     CB     C      .
 MS8      HA     CA     .      .
 MS8      N      CA     HN     .
 MS8      HNA    N      .      .
 MS8      HN     N      .      .
 MS8      C      CA     O      .
 MS8      OXT    C      .      .
 MS8      O      C      .      .
 MS8      OAL    CAS    CAR    .
 MS8      CAR    OAL    CAH    .
 MS8      HAR    CAR    .      .
 MS8      CAH    CAR    CAP    .
 MS8      HAH    CAH    .      .
 MS8      HAHA   CAH    .      .
 MS8      CAP    CAH    CAG    .
 MS8      HAP    CAP    .      .
 MS8      HAPA   CAP    .      .
 MS8      CAG    CAP    OAK    .
 MS8      HAG    CAG    .      .
 MS8      HAGA   CAG    .      .
 MS8      OAK    CAG    CAQ    .
 MS8      CAQ    OAK    CAJ    .
 MS8      HAQ    CAQ    .      .
 MS8      CAJ    CAQ    HAJ    .
 MS8      HAJA   CAJ    .      .
 MS8      HAJ    CAJ    .      END
 MS8      CAS    CAJ    .    ADD
 MS8      CAR    CAQ    .    ADD
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
 MS8      O      C         deloc       1.250    0.020
 MS8      OXT    C         deloc       1.250    0.020
 MS8      C      CA        single      1.500    0.020
 MS8      N      CA        single      1.450    0.020
 MS8      CA     CB        single      1.524    0.020
 MS8      CB     CAS       single      1.524    0.020
 MS8      CAS    CAJ       single      1.524    0.020
 MS8      CAS    CAN       single      1.507    0.020
 MS8      OAL    CAS       single      1.426    0.020
 MS8      CAJ    CAQ       single      1.524    0.020
 MS8      OAC    CAN       deloc       1.250    0.020
 MS8      CAN    OAE       deloc       1.250    0.020
 MS8      CAR    OAL       single      1.426    0.020
 MS8      CAR    CAQ       single      1.524    0.020
 MS8      CAH    CAR       single      1.524    0.020
 MS8      CAQ    OAK       single      1.426    0.020
 MS8      CAP    CAH       single      1.524    0.020
 MS8      CAG    CAP       single      1.524    0.020
 MS8      OAK    CAG       single      1.426    0.020
 MS8      HA     CA        single      1.099    0.020
 MS8      HN     N         single      1.010    0.020
 MS8      HNA    N         single      1.010    0.020
 MS8      HB     CB        single      1.092    0.020
 MS8      HBA    CB        single      1.092    0.020
 MS8      HAJ    CAJ       single      1.092    0.020
 MS8      HAJA   CAJ       single      1.092    0.020
 MS8      HAR    CAR       single      1.099    0.020
 MS8      HAQ    CAQ       single      1.099    0.020
 MS8      HAH    CAH       single      1.092    0.020
 MS8      HAHA   CAH       single      1.092    0.020
 MS8      HAP    CAP       single      1.092    0.020
 MS8      HAPA   CAP       single      1.092    0.020
 MS8      HAG    CAG       single      1.092    0.020
 MS8      HAGA   CAG       single      1.092    0.020
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      OAE    CAN    OAC     123.000    3.000
 MS8      OAE    CAN    CAS     118.500    3.000
 MS8      OAC    CAN    CAS     118.500    3.000
 MS8      CAN    CAS    CB      109.470    3.000
 MS8      CAN    CAS    OAL     109.470    3.000
 MS8      CAN    CAS    CAJ     109.470    3.000
 MS8      CB     CAS    OAL     109.470    3.000
 MS8      CB     CAS    CAJ     111.000    3.000
 MS8      OAL    CAS    CAJ     109.470    3.000
 MS8      CAS    CB     HB      109.470    3.000
 MS8      CAS    CB     HBA     109.470    3.000
 MS8      CAS    CB     CA      111.000    3.000
 MS8      HB     CB     HBA     107.900    3.000
 MS8      HB     CB     CA      109.470    3.000
 MS8      HBA    CB     CA      109.470    3.000
 MS8      CB     CA     HA      108.340    3.000
 MS8      CB     CA     N       109.470    3.000
 MS8      CB     CA     C       109.470    3.000
 MS8      HA     CA     N       109.470    3.000
 MS8      HA     CA     C       108.810    3.000
 MS8      N      CA     C       109.470    3.000
 MS8      CA     N      HNA     120.000    3.000
 MS8      CA     N      HN      120.000    3.000
 MS8      HNA    N      HN      120.000    3.000
 MS8      CA     C      OXT     118.500    3.000
 MS8      CA     C      O       118.500    3.000
 MS8      OXT    C      O       123.000    3.000
 MS8      CAS    OAL    CAR     111.800    3.000
 MS8      OAL    CAR    HAR     109.470    3.000
 MS8      OAL    CAR    CAH     109.470    3.000
 MS8      OAL    CAR    CAQ     109.470    3.000
 MS8      HAR    CAR    CAH     108.340    3.000
 MS8      HAR    CAR    CAQ     108.340    3.000
 MS8      CAH    CAR    CAQ     111.000    3.000
 MS8      CAR    CAH    HAH     109.470    3.000
 MS8      CAR    CAH    HAHA    109.470    3.000
 MS8      CAR    CAH    CAP     111.000    3.000
 MS8      HAH    CAH    HAHA    107.900    3.000
 MS8      HAH    CAH    CAP     109.470    3.000
 MS8      HAHA   CAH    CAP     109.470    3.000
 MS8      CAH    CAP    HAP     109.470    3.000
 MS8      CAH    CAP    HAPA    109.470    3.000
 MS8      CAH    CAP    CAG     111.000    3.000
 MS8      HAP    CAP    HAPA    107.900    3.000
 MS8      HAP    CAP    CAG     109.470    3.000
 MS8      HAPA   CAP    CAG     109.470    3.000
 MS8      CAP    CAG    HAG     109.470    3.000
 MS8      CAP    CAG    HAGA    109.470    3.000
 MS8      CAP    CAG    OAK     109.470    3.000
 MS8      HAG    CAG    HAGA    107.900    3.000
 MS8      HAG    CAG    OAK     109.470    3.000
 MS8      HAGA   CAG    OAK     109.470    3.000
 MS8      CAG    OAK    CAQ     111.800    3.000
 MS8      OAK    CAQ    HAQ     109.470    3.000
 MS8      OAK    CAQ    CAJ     109.470    3.000
 MS8      OAK    CAQ    CAR     109.470    3.000
 MS8      HAQ    CAQ    CAJ     108.340    3.000
 MS8      HAQ    CAQ    CAR     108.340    3.000
 MS8      CAJ    CAQ    CAR     111.000    3.000
 MS8      CAQ    CAJ    HAJA    109.470    3.000
 MS8      CAQ    CAJ    HAJ     109.470    3.000
 MS8      CAQ    CAJ    CAS     111.000    3.000
 MS8      HAJA   CAJ    HAJ     107.900    3.000
 MS8      HAJA   CAJ    CAS     109.470    3.000
 MS8      HAJ    CAJ    CAS     109.470    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_1    OAE    CAN    CAS    OAL      143.249   20.000   1
 MS8      var_2    CAN    CAS    CAJ    CAQ      120.000   20.000   1
 MS8      var_3    CAN    CAS    CB     CA       -53.977   20.000   1
 MS8      var_4    CAS    CB     CA     C        175.001   20.000   3
 MS8      var_5    CB     CA     N      HN       -59.972   20.000   1
 MS8      var_6    CB     CA     C      O        100.052   20.000   3
 MS8      var_7    CAN    CAS    OAL    CAR     -150.000   20.000   1
 MS8      var_8    CAS    OAL    CAR    CAH      150.000   20.000   1
 MS8      var_9    OAL    CAR    CAQ    OAK       60.000   20.000   3
 MS8      var_10   OAL    CAR    CAH    CAP      -60.000   20.000   3
 MS8      var_11   CAR    CAH    CAP    CAG      -60.000   20.000   3
 MS8      var_12   CAH    CAP    CAG    OAK       60.000   20.000   3
 MS8      var_13   CAP    CAG    OAK    CAQ      -60.000   20.000   1
 MS8      var_14   CAG    OAK    CAQ    CAJ      150.000   20.000   1
 MS8      var_15   OAK    CAQ    CAJ    CAS      -90.000   20.000   3
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    CB     CAJ    CAN       negativ
 MS8      chir_03  CAR    OAL    CAQ    CAH       negativ
 MS8      chir_04  CAQ    CAJ    CAR    OAK       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    C         0.020
 MS8      plan-1    O         0.020
 MS8      plan-1    OXT       0.020
 MS8      plan-1    CA        0.020
 MS8      plan-2    N         0.020
 MS8      plan-2    CA        0.020
 MS8      plan-2    HN        0.020
 MS8      plan-2    HNA       0.020
 MS8      plan-3    CAN       0.020
 MS8      plan-3    CAS       0.020
 MS8      plan-3    OAC       0.020
 MS8      plan-3    OAE       0.020
# ------------------------------------------------------
