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
EBT      EBT 'N-[(2R,3R)-3-amino-2-hydroxy-4-pheny' non-polymer        45  22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_EBT
#
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
 EBT           OXT    O    OC       -0.500      0.000    0.000    0.000
 EBT           C      C    C         0.000     -1.153   -0.374    0.308
 EBT           O      O    OC       -0.500     -1.311   -1.379    1.037
 EBT           CA     C    CH1       0.000     -2.353    0.389   -0.192
 EBT           HA     H    H         0.000     -2.360    0.381   -1.291
 EBT           CB     C    CH2       0.000     -2.282    1.834    0.306
 EBT           HB     H    H         0.000     -1.328    2.274    0.010
 EBT           HBA    H    H         0.000     -2.364    1.847    1.395
 EBT           CG     C    CH1       0.000     -3.430    2.641   -0.303
 EBT           HG     H    H         0.000     -4.385    2.147   -0.078
 EBT           CD2    C    CH3       0.000     -3.245    2.726   -1.820
 EBT           HD2B   H    H         0.000     -4.041    3.284   -2.243
 EBT           HD2A   H    H         0.000     -2.325    3.203   -2.039
 EBT           HD2    H    H         0.000     -3.242    1.750   -2.231
 EBT           CD1    C    CH3       0.000     -3.434    4.051    0.290
 EBT           HD1B   H    H         0.000     -4.229    4.610   -0.131
 EBT           HD1A   H    H         0.000     -3.562    3.993    1.340
 EBT           HD1    H    H         0.000     -2.514    4.529    0.074
 EBT           N      N    NH1       0.000     -3.576   -0.241    0.309
 EBT           HN     H    H         0.000     -4.012    0.102    1.153
 EBT           CAM    C    C         0.000     -4.121   -1.278   -0.356
 EBT           OAB    O    O         0.000     -3.651   -1.634   -1.416
 EBT           CAK    C    CH1       0.000     -5.316   -1.997    0.217
 EBT           HAK    H    H         0.000     -5.119   -2.255    1.267
 EBT           OAA    O    OH1       0.000     -5.556   -3.191   -0.530
 EBT           HOAA   H    H         0.000     -5.730   -2.963   -1.453
 EBT           CAJ    C    CH1       0.000     -6.544   -1.089    0.137
 EBT           HAJ    H    H         0.000     -6.689   -0.759   -0.901
 EBT           NAF    N    NH2       0.000     -6.343    0.084    0.999
 EBT           HNAA   H    H         0.000     -6.458    1.019    0.626
 EBT           HNAF   H    H         0.000     -6.089   -0.035    1.973
 EBT           CAL    C    CH2       0.000     -7.780   -1.860    0.604
 EBT           HAL    H    H         0.000     -7.674   -2.112    1.661
 EBT           HALA   H    H         0.000     -7.877   -2.778    0.020
 EBT           CAP    C    CR6       0.000     -9.008   -1.007    0.410
 EBT           CAS    C    CR16      0.000     -9.437   -0.173    1.424
 EBT           HAS    H    H         0.000     -8.892   -0.131    2.359
 EBT           CAU    C    CR16      0.000    -10.563    0.610    1.246
 EBT           HAU    H    H         0.000    -10.899    1.264    2.041
 EBT           CAV    C    CR16      0.000    -11.260    0.557    0.053
 EBT           HAV    H    H         0.000    -12.140    1.172   -0.087
 EBT           CAT    C    CR16      0.000    -10.833   -0.281   -0.960
 EBT           HAT    H    H         0.000    -11.380   -0.325   -1.893
 EBT           CAR    C    CR16      0.000     -9.707   -1.064   -0.782
 EBT           HAR    H    H         0.000     -9.374   -1.722   -1.575
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
 EBT      OXT    n/a    C      START
 EBT      C      OXT    CA     .
 EBT      O      C      .      .
 EBT      CA     C      N      .
 EBT      HA     CA     .      .
 EBT      CB     CA     CG     .
 EBT      HB     CB     .      .
 EBT      HBA    CB     .      .
 EBT      CG     CB     CD1    .
 EBT      HG     CG     .      .
 EBT      CD2    CG     HD2    .
 EBT      HD2B   CD2    .      .
 EBT      HD2A   CD2    .      .
 EBT      HD2    CD2    .      .
 EBT      CD1    CG     HD1    .
 EBT      HD1B   CD1    .      .
 EBT      HD1A   CD1    .      .
 EBT      HD1    CD1    .      .
 EBT      N      CA     CAM    .
 EBT      HN     N      .      .
 EBT      CAM    N      CAK    .
 EBT      OAB    CAM    .      .
 EBT      CAK    CAM    CAJ    .
 EBT      HAK    CAK    .      .
 EBT      OAA    CAK    HOAA   .
 EBT      HOAA   OAA    .      .
 EBT      CAJ    CAK    CAL    .
 EBT      HAJ    CAJ    .      .
 EBT      NAF    CAJ    HNAF   .
 EBT      HNAA   NAF    .      .
 EBT      HNAF   NAF    .      .
 EBT      CAL    CAJ    CAP    .
 EBT      HAL    CAL    .      .
 EBT      HALA   CAL    .      .
 EBT      CAP    CAL    CAS    .
 EBT      CAS    CAP    CAU    .
 EBT      HAS    CAS    .      .
 EBT      CAU    CAS    CAV    .
 EBT      HAU    CAU    .      .
 EBT      CAV    CAU    CAT    .
 EBT      HAV    CAV    .      .
 EBT      CAT    CAV    CAR    .
 EBT      HAT    CAT    .      .
 EBT      CAR    CAT    HAR    .
 EBT      HAR    CAR    .      END
 EBT      CAP    CAR    .    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
 EBT      O      C         deloc       1.250    0.020
 EBT      CA     C         single      1.500    0.020
 EBT      C      OXT       deloc       1.250    0.020
 EBT      N      CA        single      1.450    0.020
 EBT      CAM    N         single      1.330    0.020
 EBT      CB     CA        single      1.524    0.020
 EBT      CG     CB        single      1.524    0.020
 EBT      CD1    CG        single      1.524    0.020
 EBT      CD2    CG        single      1.524    0.020
 EBT      OAA    CAK       single      1.432    0.020
 EBT      OAB    CAM       double      1.220    0.020
 EBT      NAF    CAJ       single      1.450    0.020
 EBT      CAJ    CAK       single      1.524    0.020
 EBT      CAL    CAJ       single      1.524    0.020
 EBT      CAK    CAM       single      1.500    0.020
 EBT      CAP    CAL       single      1.511    0.020
 EBT      CAP    CAR       double      1.390    0.020
 EBT      CAS    CAP       single      1.390    0.020
 EBT      CAR    CAT       single      1.390    0.020
 EBT      CAU    CAS       double      1.390    0.020
 EBT      CAT    CAV       double      1.390    0.020
 EBT      CAV    CAU       single      1.390    0.020
 EBT      HN     N         single      1.010    0.020
 EBT      HA     CA        single      1.099    0.020
 EBT      HB     CB        single      1.092    0.020
 EBT      HBA    CB        single      1.092    0.020
 EBT      HG     CG        single      1.099    0.020
 EBT      HOAA   OAA       single      0.967    0.020
 EBT      HNAF   NAF       single      1.010    0.020
 EBT      HNAA   NAF       single      1.010    0.020
 EBT      HAJ    CAJ       single      1.099    0.020
 EBT      HAK    CAK       single      1.099    0.020
 EBT      HAL    CAL       single      1.092    0.020
 EBT      HALA   CAL       single      1.092    0.020
 EBT      HAR    CAR       single      1.083    0.020
 EBT      HAS    CAS       single      1.083    0.020
 EBT      HAT    CAT       single      1.083    0.020
 EBT      HAU    CAU       single      1.083    0.020
 EBT      HAV    CAV       single      1.083    0.020
 EBT      HD1    CD1       single      1.059    0.020
 EBT      HD1A   CD1       single      1.059    0.020
 EBT      HD1B   CD1       single      1.059    0.020
 EBT      HD2    CD2       single      1.059    0.020
 EBT      HD2A   CD2       single      1.059    0.020
 EBT      HD2B   CD2       single      1.059    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
 EBT      OXT    C      O       123.000    3.000
 EBT      OXT    C      CA      118.500    3.000
 EBT      O      C      CA      118.500    3.000
 EBT      C      CA     HA      108.810    3.000
 EBT      C      CA     CB      109.470    3.000
 EBT      C      CA     N       111.600    3.000
 EBT      HA     CA     CB      108.340    3.000
 EBT      HA     CA     N       108.550    3.000
 EBT      CB     CA     N       110.000    3.000
 EBT      CA     CB     HB      109.470    3.000
 EBT      CA     CB     HBA     109.470    3.000
 EBT      CA     CB     CG      111.000    3.000
 EBT      HB     CB     HBA     107.900    3.000
 EBT      HB     CB     CG      109.470    3.000
 EBT      HBA    CB     CG      109.470    3.000
 EBT      CB     CG     HG      108.340    3.000
 EBT      CB     CG     CD2     111.000    3.000
 EBT      CB     CG     CD1     111.000    3.000
 EBT      HG     CG     CD2     108.340    3.000
 EBT      HG     CG     CD1     108.340    3.000
 EBT      CD2    CG     CD1     111.000    3.000
 EBT      CG     CD2    HD2B    109.470    3.000
 EBT      CG     CD2    HD2A    109.470    3.000
 EBT      CG     CD2    HD2     109.470    3.000
 EBT      HD2B   CD2    HD2A    109.470    3.000
 EBT      HD2B   CD2    HD2     109.470    3.000
 EBT      HD2A   CD2    HD2     109.470    3.000
 EBT      CG     CD1    HD1B    109.470    3.000
 EBT      CG     CD1    HD1A    109.470    3.000
 EBT      CG     CD1    HD1     109.470    3.000
 EBT      HD1B   CD1    HD1A    109.470    3.000
 EBT      HD1B   CD1    HD1     109.470    3.000
 EBT      HD1A   CD1    HD1     109.470    3.000
 EBT      CA     N      HN      118.500    3.000
 EBT      CA     N      CAM     121.500    3.000
 EBT      HN     N      CAM     120.000    3.000
 EBT      N      CAM    OAB     123.000    3.000
 EBT      N      CAM    CAK     116.500    3.000
 EBT      OAB    CAM    CAK     120.500    3.000
 EBT      CAM    CAK    HAK     108.810    3.000
 EBT      CAM    CAK    OAA     109.470    3.000
 EBT      CAM    CAK    CAJ     109.470    3.000
 EBT      HAK    CAK    OAA     109.470    3.000
 EBT      HAK    CAK    CAJ     108.340    3.000
 EBT      OAA    CAK    CAJ     109.470    3.000
 EBT      CAK    OAA    HOAA    109.470    3.000
 EBT      CAK    CAJ    HAJ     108.340    3.000
 EBT      CAK    CAJ    NAF     109.470    3.000
 EBT      CAK    CAJ    CAL     111.000    3.000
 EBT      HAJ    CAJ    NAF     109.470    3.000
 EBT      HAJ    CAJ    CAL     108.340    3.000
 EBT      NAF    CAJ    CAL     109.470    3.000
 EBT      CAJ    NAF    HNAA    120.000    3.000
 EBT      CAJ    NAF    HNAF    120.000    3.000
 EBT      HNAA   NAF    HNAF    120.000    3.000
 EBT      CAJ    CAL    HAL     109.470    3.000
 EBT      CAJ    CAL    HALA    109.470    3.000
 EBT      CAJ    CAL    CAP     109.470    3.000
 EBT      HAL    CAL    HALA    107.900    3.000
 EBT      HAL    CAL    CAP     109.470    3.000
 EBT      HALA   CAL    CAP     109.470    3.000
 EBT      CAL    CAP    CAS     120.000    3.000
 EBT      CAL    CAP    CAR     120.000    3.000
 EBT      CAS    CAP    CAR     120.000    3.000
 EBT      CAP    CAS    HAS     120.000    3.000
 EBT      CAP    CAS    CAU     120.000    3.000
 EBT      HAS    CAS    CAU     120.000    3.000
 EBT      CAS    CAU    HAU     120.000    3.000
 EBT      CAS    CAU    CAV     120.000    3.000
 EBT      HAU    CAU    CAV     120.000    3.000
 EBT      CAU    CAV    HAV     120.000    3.000
 EBT      CAU    CAV    CAT     120.000    3.000
 EBT      HAV    CAV    CAT     120.000    3.000
 EBT      CAV    CAT    HAT     120.000    3.000
 EBT      CAV    CAT    CAR     120.000    3.000
 EBT      HAT    CAT    CAR     120.000    3.000
 EBT      CAT    CAR    HAR     120.000    3.000
 EBT      CAT    CAR    CAP     120.000    3.000
 EBT      HAR    CAR    CAP     120.000    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
 EBT      var_1    OXT    C      CA     N       -179.738   20.000   3
 EBT      var_2    C      CA     CB     CG       174.954   20.000   3
 EBT      var_3    CA     CB     CG     CD1      175.002   20.000   3
 EBT      var_4    CB     CG     CD2    HD2       59.942   20.000   3
 EBT      var_5    CB     CG     CD1    HD1       60.041   20.000   3
 EBT      var_6    C      CA     N      CAM      -85.019   20.000   3
 EBT      CONST_1  CA     N      CAM    CAK      180.000    0.000   0
 EBT      var_7    N      CAM    CAK    CAJ       70.394   20.000   3
 EBT      var_8    CAM    CAK    OAA    HOAA     -60.055   20.000   1
 EBT      var_9    CAM    CAK    CAJ    CAL      175.047   20.000   3
 EBT      var_10   CAK    CAJ    NAF    HNAF     -53.013   20.000   1
 EBT      var_11   CAK    CAJ    CAL    CAP     -174.970   20.000   3
 EBT      var_12   CAJ    CAL    CAP    CAS      -90.239   20.000   2
 EBT      CONST_2  CAL    CAP    CAR    CAT      180.000    0.000   0
 EBT      CONST_3  CAL    CAP    CAS    CAU      180.000    0.000   0
 EBT      CONST_4  CAP    CAS    CAU    CAV        0.000    0.000   0
 EBT      CONST_5  CAS    CAU    CAV    CAT        0.000    0.000   0
 EBT      CONST_6  CAU    CAV    CAT    CAR        0.000    0.000   0
 EBT      CONST_7  CAV    CAT    CAR    CAP        0.000    0.000   0
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
 EBT      chir_01  CA     C      N      CB        negativ
 EBT      chir_02  CG     CB     CD1    CD2       negativ
 EBT      chir_03  CAJ    NAF    CAK    CAL       negativ
 EBT      chir_04  CAK    OAA    CAJ    CAM       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
 EBT      plan-1    C         0.020
 EBT      plan-1    O         0.020
 EBT      plan-1    CA        0.020
 EBT      plan-1    OXT       0.020
 EBT      plan-2    N         0.020
 EBT      plan-2    CA        0.020
 EBT      plan-2    CAM       0.020
 EBT      plan-2    HN        0.020
 EBT      plan-3    NAF       0.020
 EBT      plan-3    CAJ       0.020
 EBT      plan-3    HNAF      0.020
 EBT      plan-3    HNAA      0.020
 EBT      plan-4    CAM       0.020
 EBT      plan-4    N         0.020
 EBT      plan-4    OAB       0.020
 EBT      plan-4    CAK       0.020
 EBT      plan-4    HN        0.020
 EBT      plan-5    CAP       0.020
 EBT      plan-5    CAL       0.020
 EBT      plan-5    CAR       0.020
 EBT      plan-5    CAS       0.020
 EBT      plan-5    CAT       0.020
 EBT      plan-5    CAU       0.020
 EBT      plan-5    CAV       0.020
 EBT      plan-5    HAR       0.020
 EBT      plan-5    HAS       0.020
 EBT      plan-5    HAT       0.020
 EBT      plan-5    HAU       0.020
 EBT      plan-5    HAV       0.020
# ------------------------------------------------------
