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
ZWZ      ZWZ '(2R,3R,4R,5R,6S)-2-(aminomethyl)-6-m' non-polymer        28  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZWZ
#
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
 ZWZ           OAC    O    OH1       0.000      0.000    0.000    0.000
 ZWZ           HOAC   H    H         0.000      0.593    0.764    0.013
 ZWZ           CAI    C    CH1       0.000     -0.752   -0.038    1.214
 ZWZ           HAI    H    H         0.000     -0.066   -0.123    2.069
 ZWZ           CAJ    C    CH1       0.000     -1.577    1.246    1.346
 ZWZ           HAJ    H    H         0.000     -2.125    1.235    2.299
 ZWZ           OAD    O    OH1       0.000     -0.705    2.378    1.308
 ZWZ           HOAD   H    H         0.000     -0.078    2.326    2.042
 ZWZ           CAH    C    CH1       0.000     -1.695   -1.244    1.194
 ZWZ           HAH    H    H         0.000     -2.263   -1.280    2.133
 ZWZ           CAA    C    CH3       0.000     -0.877   -2.528    1.043
 ZWZ           HAAB   H    H         0.000     -1.529   -3.363    1.029
 ZWZ           HAAA   H    H         0.000     -0.329   -2.494    0.137
 ZWZ           HAA    H    H         0.000     -0.206   -2.618    1.857
 ZWZ           NAG    N    NH1       0.000     -2.625   -1.120    0.064
 ZWZ           HNAG   H    H         0.000     -2.683   -1.776   -0.702
 ZWZ           CAL    C    CH1       0.000     -3.460    0.082    0.193
 ZWZ           HAL    H    H         0.000     -4.019    0.039    1.138
 ZWZ           CAF    C    CH2       0.000     -4.442    0.148   -0.979
 ZWZ           HAF    H    H         0.000     -3.888    0.281   -1.910
 ZWZ           HAFA   H    H         0.000     -5.121    0.991   -0.836
 ZWZ           NAB    N    NH2       0.000     -5.214   -1.101   -1.041
 ZWZ           HNAA   H    H         0.000     -5.223   -1.655   -1.889
 ZWZ           HNAB   H    H         0.000     -5.744   -1.416   -0.237
 ZWZ           CAK    C    CH1       0.000     -2.571    1.327    0.184
 ZWZ           HAK    H    H         0.000     -2.021    1.378   -0.766
 ZWZ           OAE    O    OH1       0.000     -3.382    2.493    0.330
 ZWZ           HOAE   H    H         0.000     -2.818    3.279    0.327
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
 ZWZ      OAC    n/a    CAI    START
 ZWZ      HOAC   OAC    .      .
 ZWZ      CAI    OAC    CAH    .
 ZWZ      HAI    CAI    .      .
 ZWZ      CAJ    CAI    OAD    .
 ZWZ      HAJ    CAJ    .      .
 ZWZ      OAD    CAJ    HOAD   .
 ZWZ      HOAD   OAD    .      .
 ZWZ      CAH    CAI    NAG    .
 ZWZ      HAH    CAH    .      .
 ZWZ      CAA    CAH    HAA    .
 ZWZ      HAAB   CAA    .      .
 ZWZ      HAAA   CAA    .      .
 ZWZ      HAA    CAA    .      .
 ZWZ      NAG    CAH    CAL    .
 ZWZ      HNAG   NAG    .      .
 ZWZ      CAL    NAG    CAK    .
 ZWZ      HAL    CAL    .      .
 ZWZ      CAF    CAL    NAB    .
 ZWZ      HAF    CAF    .      .
 ZWZ      HAFA   CAF    .      .
 ZWZ      NAB    CAF    HNAB   .
 ZWZ      HNAA   NAB    .      .
 ZWZ      HNAB   NAB    .      .
 ZWZ      CAK    CAL    OAE    .
 ZWZ      HAK    CAK    .      .
 ZWZ      OAE    CAK    HOAE   .
 ZWZ      HOAE   OAE    .      END
 ZWZ      CAK    CAJ    .    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
 ZWZ      OAE    CAK       single      1.432    0.020
 ZWZ      CAK    CAJ       single      1.524    0.020
 ZWZ      CAK    CAL       single      1.524    0.020
 ZWZ      OAD    CAJ       single      1.432    0.020
 ZWZ      CAJ    CAI       single      1.524    0.020
 ZWZ      CAI    OAC       single      1.432    0.020
 ZWZ      CAH    CAI       single      1.524    0.020
 ZWZ      CAA    CAH       single      1.524    0.020
 ZWZ      NAG    CAH       single      1.450    0.020
 ZWZ      CAL    NAG       single      1.450    0.020
 ZWZ      CAF    CAL       single      1.524    0.020
 ZWZ      NAB    CAF       single      1.450    0.020
 ZWZ      HOAE   OAE       single      0.967    0.020
 ZWZ      HAK    CAK       single      1.099    0.020
 ZWZ      HAJ    CAJ       single      1.099    0.020
 ZWZ      HOAD   OAD       single      0.967    0.020
 ZWZ      HAI    CAI       single      1.099    0.020
 ZWZ      HOAC   OAC       single      0.967    0.020
 ZWZ      HAH    CAH       single      1.099    0.020
 ZWZ      HAA    CAA       single      1.059    0.020
 ZWZ      HAAA   CAA       single      1.059    0.020
 ZWZ      HAAB   CAA       single      1.059    0.020
 ZWZ      HNAG   NAG       single      1.010    0.020
 ZWZ      HAL    CAL       single      1.099    0.020
 ZWZ      HAF    CAF       single      1.092    0.020
 ZWZ      HAFA   CAF       single      1.092    0.020
 ZWZ      HNAB   NAB       single      1.010    0.020
 ZWZ      HNAA   NAB       single      1.010    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
 ZWZ      HOAC   OAC    CAI     109.470    3.000
 ZWZ      OAC    CAI    HAI     109.470    3.000
 ZWZ      OAC    CAI    CAJ     109.470    3.000
 ZWZ      OAC    CAI    CAH     109.470    3.000
 ZWZ      HAI    CAI    CAJ     108.340    3.000
 ZWZ      HAI    CAI    CAH     108.340    3.000
 ZWZ      CAJ    CAI    CAH     111.000    3.000
 ZWZ      CAI    CAJ    HAJ     108.340    3.000
 ZWZ      CAI    CAJ    OAD     109.470    3.000
 ZWZ      CAI    CAJ    CAK     111.000    3.000
 ZWZ      HAJ    CAJ    OAD     109.470    3.000
 ZWZ      HAJ    CAJ    CAK     108.340    3.000
 ZWZ      OAD    CAJ    CAK     109.470    3.000
 ZWZ      CAJ    OAD    HOAD    109.470    3.000
 ZWZ      CAI    CAH    HAH     108.340    3.000
 ZWZ      CAI    CAH    CAA     111.000    3.000
 ZWZ      CAI    CAH    NAG     110.000    3.000
 ZWZ      HAH    CAH    CAA     108.340    3.000
 ZWZ      HAH    CAH    NAG     108.550    3.000
 ZWZ      CAA    CAH    NAG     110.000    3.000
 ZWZ      CAH    CAA    HAAB    109.470    3.000
 ZWZ      CAH    CAA    HAAA    109.470    3.000
 ZWZ      CAH    CAA    HAA     109.470    3.000
 ZWZ      HAAB   CAA    HAAA    109.470    3.000
 ZWZ      HAAB   CAA    HAA     109.470    3.000
 ZWZ      HAAA   CAA    HAA     109.470    3.000
 ZWZ      CAH    NAG    HNAG    118.500    3.000
 ZWZ      CAH    NAG    CAL     120.000    3.000
 ZWZ      HNAG   NAG    CAL     118.500    3.000
 ZWZ      NAG    CAL    HAL     108.550    3.000
 ZWZ      NAG    CAL    CAF     110.000    3.000
 ZWZ      NAG    CAL    CAK     110.000    3.000
 ZWZ      HAL    CAL    CAF     108.340    3.000
 ZWZ      HAL    CAL    CAK     108.340    3.000
 ZWZ      CAF    CAL    CAK     111.000    3.000
 ZWZ      CAL    CAF    HAF     109.470    3.000
 ZWZ      CAL    CAF    HAFA    109.470    3.000
 ZWZ      CAL    CAF    NAB     109.470    3.000
 ZWZ      HAF    CAF    HAFA    107.900    3.000
 ZWZ      HAF    CAF    NAB     109.470    3.000
 ZWZ      HAFA   CAF    NAB     109.470    3.000
 ZWZ      CAF    NAB    HNAA    120.000    3.000
 ZWZ      CAF    NAB    HNAB    120.000    3.000
 ZWZ      HNAA   NAB    HNAB    120.000    3.000
 ZWZ      CAL    CAK    HAK     108.340    3.000
 ZWZ      CAL    CAK    OAE     109.470    3.000
 ZWZ      CAL    CAK    CAJ     111.000    3.000
 ZWZ      HAK    CAK    OAE     109.470    3.000
 ZWZ      HAK    CAK    CAJ     108.340    3.000
 ZWZ      OAE    CAK    CAJ     109.470    3.000
 ZWZ      CAK    OAE    HOAE    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
 ZWZ      var_1    HOAC   OAC    CAI    CAH      179.798   20.000   1
 ZWZ      var_2    OAC    CAI    CAJ    OAD      -60.000   20.000   3
 ZWZ      var_3    CAI    CAJ    OAD    HOAD     -60.333   20.000   1
 ZWZ      var_4    OAC    CAI    CAH    NAG      -60.000   20.000   3
 ZWZ      var_5    CAI    CAH    CAA    HAA       59.967   20.000   3
 ZWZ      var_6    CAI    CAH    NAG    CAL      -60.000   20.000   3
 ZWZ      var_7    CAH    NAG    CAL    CAK       60.000   20.000   3
 ZWZ      var_8    NAG    CAL    CAF    NAB       54.904   20.000   3
 ZWZ      var_9    CAL    CAF    NAB    HNAB      56.079   20.000   1
 ZWZ      var_10   NAG    CAL    CAK    OAE      180.000   20.000   3
 ZWZ      var_11   CAL    CAK    CAJ    CAI       60.000   20.000   3
 ZWZ      var_12   CAL    CAK    OAE    HOAE     179.782   20.000   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
 ZWZ      chir_01  CAK    OAE    CAJ    CAL       negativ
 ZWZ      chir_02  CAJ    CAK    OAD    CAI       positiv
 ZWZ      chir_03  CAI    CAJ    OAC    CAH       positiv
 ZWZ      chir_04  CAH    CAI    CAA    NAG       positiv
 ZWZ      chir_05  CAL    CAK    NAG    CAF       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
 ZWZ      plan-1    NAG       0.020
 ZWZ      plan-1    CAH       0.020
 ZWZ      plan-1    CAL       0.020
 ZWZ      plan-1    HNAG      0.020
 ZWZ      plan-2    NAB       0.020
 ZWZ      plan-2    CAF       0.020
 ZWZ      plan-2    HNAB      0.020
 ZWZ      plan-2    HNAA      0.020
# ------------------------------------------------------
