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
ZX5      ZX5 '3-(1H-indol-3-yl)-N-{[(2R,3R,4R,5R,6' non-polymer        50  25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZX5
#
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
 ZX5           OAB    O    O         0.000      0.000    0.000    0.000
 ZX5           CAQ    C    C         0.000     -1.022    0.344    0.554
 ZX5           NAN    N    NH1       0.000     -2.215   -0.079    0.090
 ZX5           HNAN   H    H         0.000     -3.067    0.207    0.551
 ZX5           CAM    C    CH2       0.000     -2.276   -0.954   -1.084
 ZX5           HAM    H    H         0.000     -1.729   -1.876   -0.879
 ZX5           HAMA   H    H         0.000     -1.824   -0.446   -1.939
 ZX5           CAV    C    CH1       0.000     -3.736   -1.283   -1.398
 ZX5           HAV    H    H         0.000     -4.164   -1.871   -0.574
 ZX5           CAX    C    CH1       0.000     -3.809   -2.094   -2.694
 ZX5           HAX    H    H         0.000     -3.368   -1.513   -3.516
 ZX5           OAD    O    OH1       0.000     -3.086   -3.316   -2.533
 ZX5           HOAD   H    H         0.000     -3.133   -3.828   -3.352
 ZX5           CAY    C    CH1       0.000     -5.274   -2.404   -3.016
 ZX5           HAY    H    H         0.000     -5.704   -3.020   -2.213
 ZX5           OAE    O    OH1       0.000     -5.351   -3.112   -4.255
 ZX5           HOAE   H    H         0.000     -6.276   -3.303   -4.459
 ZX5           CAW    C    CH1       0.000     -6.053   -1.090   -3.127
 ZX5           HAW    H    H         0.000     -7.113   -1.307   -3.316
 ZX5           OAC    O    OH1       0.000     -5.526   -0.314   -4.204
 ZX5           HOAC   H    H         0.000     -5.613   -0.808   -5.030
 ZX5           CAU    C    CH1       0.000     -5.916   -0.309   -1.819
 ZX5           HAU    H    H         0.000     -6.334   -0.902   -0.993
 ZX5           CAA    C    CH3       0.000     -6.677    1.014   -1.932
 ZX5           HAAB   H    H         0.000     -7.701    0.818   -2.122
 ZX5           HAAA   H    H         0.000     -6.583    1.555   -1.027
 ZX5           HAA    H    H         0.000     -6.275    1.586   -2.728
 ZX5           NAO    N    NH1       0.000     -4.497   -0.036   -1.557
 ZX5           HNAO   H    H         0.000     -4.096    0.889   -1.493
 ZX5           CAK    C    CH2       0.000     -0.959    1.243    1.762
 ZX5           HAK    H    H         0.000     -1.412    0.735    2.616
 ZX5           HAKA   H    H         0.000     -1.506    2.165    1.556
 ZX5           CAL    C    CH2       0.000      0.501    1.573    2.077
 ZX5           HAL    H    H         0.000      0.952    2.078    1.221
 ZX5           HALA   H    H         0.000      1.046    0.649    2.281
 ZX5           CAR    C    CR5       0.000      0.565    2.472    3.284
 ZX5           CAT    C    CR56      0.000      0.561    2.048    4.686
 ZX5           CAJ    C    CR15      0.000      0.633    3.813    3.278
 ZX5           HAJ    H    H         0.000      0.648    4.431    2.388
 ZX5           NAP    N    NR15      0.000      0.681    4.282    4.562
 ZX5           HNAP   H    H         0.000      0.740    5.285    4.829
 ZX5           CAS    C    CR56      0.000      0.639    3.229    5.449
 ZX5           CAH    C    CR16      0.000      0.659    3.144    6.837
 ZX5           HAH    H    H         0.000      0.717    4.045    7.436
 ZX5           CAF    C    CR16      0.000      0.603    1.911    7.448
 ZX5           HAF    H    H         0.000      0.619    1.846    8.529
 ZX5           CAG    C    CR16      0.000      0.526    0.749    6.691
 ZX5           HAG    H    H         0.000      0.482   -0.213    7.187
 ZX5           CAI    C    CR16      0.000      0.505    0.809    5.326
 ZX5           HAI    H    H         0.000      0.446   -0.101    4.743
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
 ZX5      OAB    n/a    CAQ    START
 ZX5      CAQ    OAB    CAK    .
 ZX5      NAN    CAQ    CAM    .
 ZX5      HNAN   NAN    .      .
 ZX5      CAM    NAN    CAV    .
 ZX5      HAM    CAM    .      .
 ZX5      HAMA   CAM    .      .
 ZX5      CAV    CAM    CAX    .
 ZX5      HAV    CAV    .      .
 ZX5      CAX    CAV    CAY    .
 ZX5      HAX    CAX    .      .
 ZX5      OAD    CAX    HOAD   .
 ZX5      HOAD   OAD    .      .
 ZX5      CAY    CAX    CAW    .
 ZX5      HAY    CAY    .      .
 ZX5      OAE    CAY    HOAE   .
 ZX5      HOAE   OAE    .      .
 ZX5      CAW    CAY    CAU    .
 ZX5      HAW    CAW    .      .
 ZX5      OAC    CAW    HOAC   .
 ZX5      HOAC   OAC    .      .
 ZX5      CAU    CAW    NAO    .
 ZX5      HAU    CAU    .      .
 ZX5      CAA    CAU    HAA    .
 ZX5      HAAB   CAA    .      .
 ZX5      HAAA   CAA    .      .
 ZX5      HAA    CAA    .      .
 ZX5      NAO    CAU    HNAO   .
 ZX5      HNAO   NAO    .      .
 ZX5      CAK    CAQ    CAL    .
 ZX5      HAK    CAK    .      .
 ZX5      HAKA   CAK    .      .
 ZX5      CAL    CAK    CAR    .
 ZX5      HAL    CAL    .      .
 ZX5      HALA   CAL    .      .
 ZX5      CAR    CAL    CAJ    .
 ZX5      CAT    CAR    .      .
 ZX5      CAJ    CAR    NAP    .
 ZX5      HAJ    CAJ    .      .
 ZX5      NAP    CAJ    CAS    .
 ZX5      HNAP   NAP    .      .
 ZX5      CAS    NAP    CAH    .
 ZX5      CAH    CAS    CAF    .
 ZX5      HAH    CAH    .      .
 ZX5      CAF    CAH    CAG    .
 ZX5      HAF    CAF    .      .
 ZX5      CAG    CAF    CAI    .
 ZX5      HAG    CAG    .      .
 ZX5      CAI    CAG    HAI    .
 ZX5      HAI    CAI    .      END
 ZX5      CAT    CAI    .    ADD
 ZX5      CAT    CAS    .    ADD
 ZX5      CAV    NAO    .    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
 ZX5      CAT    CAI       double      1.390    0.020
 ZX5      CAT    CAS       single      1.490    0.020
 ZX5      CAT    CAR       single      1.490    0.020
 ZX5      CAI    CAG       single      1.390    0.020
 ZX5      CAG    CAF       double      1.390    0.020
 ZX5      CAF    CAH       single      1.390    0.020
 ZX5      CAH    CAS       double      1.390    0.020
 ZX5      CAS    NAP       single      1.340    0.020
 ZX5      NAP    CAJ       single      1.350    0.020
 ZX5      CAJ    CAR       double      1.387    0.020
 ZX5      CAR    CAL       single      1.510    0.020
 ZX5      CAL    CAK       single      1.524    0.020
 ZX5      CAK    CAQ       single      1.510    0.020
 ZX5      CAQ    OAB       double      1.220    0.020
 ZX5      NAN    CAQ       single      1.330    0.020
 ZX5      CAM    NAN       single      1.450    0.020
 ZX5      CAV    CAM       single      1.524    0.020
 ZX5      CAV    NAO       single      1.450    0.020
 ZX5      CAX    CAV       single      1.524    0.020
 ZX5      NAO    CAU       single      1.450    0.020
 ZX5      CAA    CAU       single      1.524    0.020
 ZX5      CAU    CAW       single      1.524    0.020
 ZX5      OAC    CAW       single      1.432    0.020
 ZX5      CAW    CAY       single      1.524    0.020
 ZX5      OAE    CAY       single      1.432    0.020
 ZX5      CAY    CAX       single      1.524    0.020
 ZX5      OAD    CAX       single      1.432    0.020
 ZX5      HAI    CAI       single      1.083    0.020
 ZX5      HAG    CAG       single      1.083    0.020
 ZX5      HAF    CAF       single      1.083    0.020
 ZX5      HAH    CAH       single      1.083    0.020
 ZX5      HNAP   NAP       single      1.040    0.020
 ZX5      HAJ    CAJ       single      1.083    0.020
 ZX5      HAL    CAL       single      1.092    0.020
 ZX5      HALA   CAL       single      1.092    0.020
 ZX5      HAK    CAK       single      1.092    0.020
 ZX5      HAKA   CAK       single      1.092    0.020
 ZX5      HNAN   NAN       single      1.010    0.020
 ZX5      HAM    CAM       single      1.092    0.020
 ZX5      HAMA   CAM       single      1.092    0.020
 ZX5      HAV    CAV       single      1.099    0.020
 ZX5      HNAO   NAO       single      1.010    0.020
 ZX5      HAU    CAU       single      1.099    0.020
 ZX5      HAA    CAA       single      1.059    0.020
 ZX5      HAAA   CAA       single      1.059    0.020
 ZX5      HAAB   CAA       single      1.059    0.020
 ZX5      HAW    CAW       single      1.099    0.020
 ZX5      HOAC   OAC       single      0.967    0.020
 ZX5      HAY    CAY       single      1.099    0.020
 ZX5      HOAE   OAE       single      0.967    0.020
 ZX5      HAX    CAX       single      1.099    0.020
 ZX5      HOAD   OAD       single      0.967    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
 ZX5      OAB    CAQ    NAN     123.000    3.000
 ZX5      OAB    CAQ    CAK     120.500    3.000
 ZX5      NAN    CAQ    CAK     116.500    3.000
 ZX5      CAQ    NAN    HNAN    120.000    3.000
 ZX5      CAQ    NAN    CAM     121.500    3.000
 ZX5      HNAN   NAN    CAM     118.500    3.000
 ZX5      NAN    CAM    HAM     109.470    3.000
 ZX5      NAN    CAM    HAMA    109.470    3.000
 ZX5      NAN    CAM    CAV     110.000    3.000
 ZX5      HAM    CAM    HAMA    107.900    3.000
 ZX5      HAM    CAM    CAV     109.470    3.000
 ZX5      HAMA   CAM    CAV     109.470    3.000
 ZX5      CAM    CAV    HAV     108.340    3.000
 ZX5      CAM    CAV    CAX     111.000    3.000
 ZX5      CAM    CAV    NAO     110.000    3.000
 ZX5      HAV    CAV    CAX     108.340    3.000
 ZX5      HAV    CAV    NAO     108.550    3.000
 ZX5      CAX    CAV    NAO     110.000    3.000
 ZX5      CAV    CAX    HAX     108.340    3.000
 ZX5      CAV    CAX    OAD     109.470    3.000
 ZX5      CAV    CAX    CAY     111.000    3.000
 ZX5      HAX    CAX    OAD     109.470    3.000
 ZX5      HAX    CAX    CAY     108.340    3.000
 ZX5      OAD    CAX    CAY     109.470    3.000
 ZX5      CAX    OAD    HOAD    109.470    3.000
 ZX5      CAX    CAY    HAY     108.340    3.000
 ZX5      CAX    CAY    OAE     109.470    3.000
 ZX5      CAX    CAY    CAW     111.000    3.000
 ZX5      HAY    CAY    OAE     109.470    3.000
 ZX5      HAY    CAY    CAW     108.340    3.000
 ZX5      OAE    CAY    CAW     109.470    3.000
 ZX5      CAY    OAE    HOAE    109.470    3.000
 ZX5      CAY    CAW    HAW     108.340    3.000
 ZX5      CAY    CAW    OAC     109.470    3.000
 ZX5      CAY    CAW    CAU     111.000    3.000
 ZX5      HAW    CAW    OAC     109.470    3.000
 ZX5      HAW    CAW    CAU     108.340    3.000
 ZX5      OAC    CAW    CAU     109.470    3.000
 ZX5      CAW    OAC    HOAC    109.470    3.000
 ZX5      CAW    CAU    HAU     108.340    3.000
 ZX5      CAW    CAU    CAA     111.000    3.000
 ZX5      CAW    CAU    NAO     110.000    3.000
 ZX5      HAU    CAU    CAA     108.340    3.000
 ZX5      HAU    CAU    NAO     108.550    3.000
 ZX5      CAA    CAU    NAO     110.000    3.000
 ZX5      CAU    CAA    HAAB    109.470    3.000
 ZX5      CAU    CAA    HAAA    109.470    3.000
 ZX5      CAU    CAA    HAA     109.470    3.000
 ZX5      HAAB   CAA    HAAA    109.470    3.000
 ZX5      HAAB   CAA    HAA     109.470    3.000
 ZX5      HAAA   CAA    HAA     109.470    3.000
 ZX5      CAU    NAO    HNAO    118.500    3.000
 ZX5      CAU    NAO    CAV     120.000    3.000
 ZX5      HNAO   NAO    CAV     118.500    3.000
 ZX5      CAQ    CAK    HAK     109.470    3.000
 ZX5      CAQ    CAK    HAKA    109.470    3.000
 ZX5      CAQ    CAK    CAL     109.470    3.000
 ZX5      HAK    CAK    HAKA    107.900    3.000
 ZX5      HAK    CAK    CAL     109.470    3.000
 ZX5      HAKA   CAK    CAL     109.470    3.000
 ZX5      CAK    CAL    HAL     109.470    3.000
 ZX5      CAK    CAL    HALA    109.470    3.000
 ZX5      CAK    CAL    CAR     109.470    3.000
 ZX5      HAL    CAL    HALA    107.900    3.000
 ZX5      HAL    CAL    CAR     109.470    3.000
 ZX5      HALA   CAL    CAR     109.470    3.000
 ZX5      CAL    CAR    CAT     126.000    3.000
 ZX5      CAL    CAR    CAJ     126.000    3.000
 ZX5      CAT    CAR    CAJ     108.000    3.000
 ZX5      CAR    CAT    CAI     126.000    3.000
 ZX5      CAR    CAT    CAS     108.000    3.000
 ZX5      CAI    CAT    CAS     120.000    3.000
 ZX5      CAR    CAJ    HAJ     126.000    3.000
 ZX5      CAR    CAJ    NAP     108.000    3.000
 ZX5      HAJ    CAJ    NAP     126.000    3.000
 ZX5      CAJ    NAP    HNAP    126.000    3.000
 ZX5      CAJ    NAP    CAS     108.000    3.000
 ZX5      HNAP   NAP    CAS     126.000    3.000
 ZX5      NAP    CAS    CAH     132.000    3.000
 ZX5      NAP    CAS    CAT     108.000    3.000
 ZX5      CAH    CAS    CAT     120.000    3.000
 ZX5      CAS    CAH    HAH     120.000    3.000
 ZX5      CAS    CAH    CAF     120.000    3.000
 ZX5      HAH    CAH    CAF     120.000    3.000
 ZX5      CAH    CAF    HAF     120.000    3.000
 ZX5      CAH    CAF    CAG     120.000    3.000
 ZX5      HAF    CAF    CAG     120.000    3.000
 ZX5      CAF    CAG    HAG     120.000    3.000
 ZX5      CAF    CAG    CAI     120.000    3.000
 ZX5      HAG    CAG    CAI     120.000    3.000
 ZX5      CAG    CAI    HAI     120.000    3.000
 ZX5      CAG    CAI    CAT     120.000    3.000
 ZX5      HAI    CAI    CAT     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
 ZX5      CONST_1  OAB    CAQ    NAN    CAM        0.000    0.000   0
 ZX5      var_1    CAQ    NAN    CAM    CAV      179.984   20.000   3
 ZX5      var_2    NAN    CAM    CAV    CAX      175.057   20.000   3
 ZX5      var_3    CAM    CAV    NAO    CAU      180.000   20.000   3
 ZX5      var_4    CAM    CAV    CAX    CAY      180.000   20.000   3
 ZX5      var_5    CAV    CAX    OAD    HOAD     179.989   20.000   1
 ZX5      var_6    CAV    CAX    CAY    CAW       60.000   20.000   3
 ZX5      var_7    CAX    CAY    OAE    HOAE    -179.721   20.000   1
 ZX5      var_8    CAX    CAY    CAW    CAU      -60.000   20.000   3
 ZX5      var_9    CAY    CAW    OAC    HOAC      60.196   20.000   1
 ZX5      var_10   CAY    CAW    CAU    NAO       60.000   20.000   3
 ZX5      var_11   CAW    CAU    CAA    HAA      -60.031   20.000   3
 ZX5      var_12   CAW    CAU    NAO    CAV      -60.000   20.000   3
 ZX5      var_13   OAB    CAQ    CAK    CAL        0.034   20.000   3
 ZX5      var_14   CAQ    CAK    CAL    CAR      179.972   20.000   3
 ZX5      var_15   CAK    CAL    CAR    CAJ      -94.879   20.000   2
 ZX5      CONST_2  CAL    CAR    CAT    CAI        0.000    0.000   0
 ZX5      CONST_3  CAR    CAT    CAI    CAG      180.000    0.000   0
 ZX5      CONST_4  CAR    CAT    CAS    NAP        0.000    0.000   0
 ZX5      CONST_5  CAL    CAR    CAJ    NAP      180.000    0.000   0
 ZX5      CONST_6  CAR    CAJ    NAP    CAS        0.000    0.000   0
 ZX5      CONST_7  CAJ    NAP    CAS    CAH      180.000    0.000   0
 ZX5      CONST_8  NAP    CAS    CAH    CAF      180.000    0.000   0
 ZX5      CONST_9  CAS    CAH    CAF    CAG        0.000    0.000   0
 ZX5      CONST_10 CAH    CAF    CAG    CAI        0.000    0.000   0
 ZX5      CONST_11 CAF    CAG    CAI    CAT        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
 ZX5      chir_01  CAV    CAM    NAO    CAX       negativ
 ZX5      chir_02  CAU    NAO    CAA    CAW       negativ
 ZX5      chir_03  CAW    CAU    OAC    CAY       negativ
 ZX5      chir_04  CAY    CAW    OAE    CAX       negativ
 ZX5      chir_05  CAX    CAV    CAY    OAD       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
 ZX5      plan-1    CAT       0.020
 ZX5      plan-1    CAI       0.020
 ZX5      plan-1    CAS       0.020
 ZX5      plan-1    CAR       0.020
 ZX5      plan-1    NAP       0.020
 ZX5      plan-1    CAJ       0.020
 ZX5      plan-1    CAG       0.020
 ZX5      plan-1    HAI       0.020
 ZX5      plan-1    CAF       0.020
 ZX5      plan-1    CAH       0.020
 ZX5      plan-1    HAG       0.020
 ZX5      plan-1    HAF       0.020
 ZX5      plan-1    HAH       0.020
 ZX5      plan-1    HNAP      0.020
 ZX5      plan-1    HAJ       0.020
 ZX5      plan-1    CAL       0.020
 ZX5      plan-2    CAQ       0.020
 ZX5      plan-2    CAK       0.020
 ZX5      plan-2    OAB       0.020
 ZX5      plan-2    NAN       0.020
 ZX5      plan-2    HNAN      0.020
 ZX5      plan-3    NAN       0.020
 ZX5      plan-3    CAQ       0.020
 ZX5      plan-3    CAM       0.020
 ZX5      plan-3    HNAN      0.020
 ZX5      plan-4    NAO       0.020
 ZX5      plan-4    CAV       0.020
 ZX5      plan-4    CAU       0.020
 ZX5      plan-4    HNAO      0.020
# ------------------------------------------------------
