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
ZX6      ZX6 '2-(1H-indol-3-yl)-N-{[(2R,3R,4R,5R,6' non-polymer        47  24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZX6
#
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
 ZX6           OAB    O    O         0.000      0.000    0.000    0.000
 ZX6           CAP    C    C         0.000     -0.730   -0.242   -0.937
 ZX6           NAM    N    NH1       0.000     -2.014    0.166   -0.914
 ZX6           HNAM   H    H         0.000     -2.622   -0.036   -1.695
 ZX6           CAK    C    CH2       0.000     -2.529    0.903    0.243
 ZX6           HAK    H    H         0.000     -1.956    1.824    0.371
 ZX6           HAKA   H    H         0.000     -2.430    0.287    1.139
 ZX6           CAU    C    CH1       0.000     -4.002    1.245    0.017
 ZX6           HAU    H    H         0.000     -4.091    1.937   -0.832
 ZX6           CAW    C    CH1       0.000     -4.572    1.905    1.274
 ZX6           HAW    H    H         0.000     -4.471    1.219    2.127
 ZX6           OAD    O    OH1       0.000     -3.856    3.112    1.545
 ZX6           HOAD   H    H         0.000     -4.217    3.528    2.339
 ZX6           CAX    C    CH1       0.000     -6.051    2.228    1.051
 ZX6           HAX    H    H         0.000     -6.150    2.945    0.224
 ZX6           OAE    O    OH1       0.000     -6.603    2.792    2.242
 ZX6           HOAE   H    H         0.000     -7.539    2.991    2.100
 ZX6           CAV    C    CH1       0.000     -6.800    0.938    0.702
 ZX6           HAV    H    H         0.000     -7.855    1.169    0.498
 ZX6           OAC    O    OH1       0.000     -6.714    0.025    1.799
 ZX6           HOAC   H    H         0.000     -7.115    0.425    2.582
 ZX6           CAT    C    CH1       0.000     -6.165    0.305   -0.539
 ZX6           HAT    H    H         0.000     -6.244    1.002   -1.386
 ZX6           CAA    C    CH3       0.000     -6.897   -0.994   -0.880
 ZX6           HAAB   H    H         0.000     -7.919   -0.786   -1.071
 ZX6           HAAA   H    H         0.000     -6.461   -1.432   -1.740
 ZX6           HAA    H    H         0.000     -6.822   -1.667   -0.065
 ZX6           NAN    N    NH1       0.000     -4.751    0.016   -0.274
 ZX6           HNAN   H    H         0.000     -4.345   -0.909   -0.290
 ZX6           CAL    C    CH2       0.000     -0.202   -1.001   -2.128
 ZX6           HAL    H    H         0.000     -0.301   -0.385   -3.024
 ZX6           HALA   H    H         0.000     -0.775   -1.922   -2.255
 ZX6           CAQ    C    CR5       0.000      1.250   -1.337   -1.904
 ZX6           CAS    C    CR56      0.000      1.774   -2.497   -1.179
 ZX6           CAJ    C    CR15      0.000      2.308   -0.631   -2.331
 ZX6           HAJ    H    H         0.000      2.253    0.291   -2.897
 ZX6           NAO    N    NR15      0.000      3.467   -1.247   -1.945
 ZX6           HNAO   H    H         0.000      4.426   -0.902   -2.154
 ZX6           CAR    C    CR56      0.000      3.176   -2.392   -1.237
 ZX6           CAH    C    CR16      0.000      3.958   -3.368   -0.630
 ZX6           HAH    H    H         0.000      5.038   -3.299   -0.668
 ZX6           CAF    C    CR16      0.000      3.355   -4.423    0.018
 ZX6           HAF    H    H         0.000      3.966   -5.182    0.490
 ZX6           CAG    C    CR16      0.000      1.972   -4.523    0.074
 ZX6           HAG    H    H         0.000      1.514   -5.359    0.589
 ZX6           CAI    C    CR16      0.000      1.184   -3.574   -0.515
 ZX6           HAI    H    H         0.000      0.105   -3.658   -0.467
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
 ZX6      OAB    n/a    CAP    START
 ZX6      CAP    OAB    CAL    .
 ZX6      NAM    CAP    CAK    .
 ZX6      HNAM   NAM    .      .
 ZX6      CAK    NAM    CAU    .
 ZX6      HAK    CAK    .      .
 ZX6      HAKA   CAK    .      .
 ZX6      CAU    CAK    CAW    .
 ZX6      HAU    CAU    .      .
 ZX6      CAW    CAU    CAX    .
 ZX6      HAW    CAW    .      .
 ZX6      OAD    CAW    HOAD   .
 ZX6      HOAD   OAD    .      .
 ZX6      CAX    CAW    CAV    .
 ZX6      HAX    CAX    .      .
 ZX6      OAE    CAX    HOAE   .
 ZX6      HOAE   OAE    .      .
 ZX6      CAV    CAX    CAT    .
 ZX6      HAV    CAV    .      .
 ZX6      OAC    CAV    HOAC   .
 ZX6      HOAC   OAC    .      .
 ZX6      CAT    CAV    NAN    .
 ZX6      HAT    CAT    .      .
 ZX6      CAA    CAT    HAA    .
 ZX6      HAAB   CAA    .      .
 ZX6      HAAA   CAA    .      .
 ZX6      HAA    CAA    .      .
 ZX6      NAN    CAT    HNAN   .
 ZX6      HNAN   NAN    .      .
 ZX6      CAL    CAP    CAQ    .
 ZX6      HAL    CAL    .      .
 ZX6      HALA   CAL    .      .
 ZX6      CAQ    CAL    CAJ    .
 ZX6      CAS    CAQ    .      .
 ZX6      CAJ    CAQ    NAO    .
 ZX6      HAJ    CAJ    .      .
 ZX6      NAO    CAJ    CAR    .
 ZX6      HNAO   NAO    .      .
 ZX6      CAR    NAO    CAH    .
 ZX6      CAH    CAR    CAF    .
 ZX6      HAH    CAH    .      .
 ZX6      CAF    CAH    CAG    .
 ZX6      HAF    CAF    .      .
 ZX6      CAG    CAF    CAI    .
 ZX6      HAG    CAG    .      .
 ZX6      CAI    CAG    HAI    .
 ZX6      HAI    CAI    .      END
 ZX6      CAS    CAI    .    ADD
 ZX6      CAS    CAR    .    ADD
 ZX6      CAU    NAN    .    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
 ZX6      CAS    CAI       double      1.390    0.020
 ZX6      CAS    CAR       single      1.490    0.020
 ZX6      CAS    CAQ       single      1.490    0.020
 ZX6      CAI    CAG       single      1.390    0.020
 ZX6      CAG    CAF       double      1.390    0.020
 ZX6      CAF    CAH       single      1.390    0.020
 ZX6      CAH    CAR       double      1.390    0.020
 ZX6      CAR    NAO       single      1.340    0.020
 ZX6      NAO    CAJ       single      1.350    0.020
 ZX6      CAJ    CAQ       double      1.387    0.020
 ZX6      CAQ    CAL       single      1.510    0.020
 ZX6      CAL    CAP       single      1.510    0.020
 ZX6      CAP    OAB       double      1.220    0.020
 ZX6      NAM    CAP       single      1.330    0.020
 ZX6      CAK    NAM       single      1.450    0.020
 ZX6      CAU    CAK       single      1.524    0.020
 ZX6      CAU    NAN       single      1.450    0.020
 ZX6      CAW    CAU       single      1.524    0.020
 ZX6      NAN    CAT       single      1.450    0.020
 ZX6      CAA    CAT       single      1.524    0.020
 ZX6      CAT    CAV       single      1.524    0.020
 ZX6      OAC    CAV       single      1.432    0.020
 ZX6      CAV    CAX       single      1.524    0.020
 ZX6      OAE    CAX       single      1.432    0.020
 ZX6      CAX    CAW       single      1.524    0.020
 ZX6      OAD    CAW       single      1.432    0.020
 ZX6      HAI    CAI       single      1.083    0.020
 ZX6      HAG    CAG       single      1.083    0.020
 ZX6      HAF    CAF       single      1.083    0.020
 ZX6      HAH    CAH       single      1.083    0.020
 ZX6      HNAO   NAO       single      1.040    0.020
 ZX6      HAJ    CAJ       single      1.083    0.020
 ZX6      HAL    CAL       single      1.092    0.020
 ZX6      HALA   CAL       single      1.092    0.020
 ZX6      HNAM   NAM       single      1.010    0.020
 ZX6      HAK    CAK       single      1.092    0.020
 ZX6      HAKA   CAK       single      1.092    0.020
 ZX6      HAU    CAU       single      1.099    0.020
 ZX6      HNAN   NAN       single      1.010    0.020
 ZX6      HAT    CAT       single      1.099    0.020
 ZX6      HAA    CAA       single      1.059    0.020
 ZX6      HAAA   CAA       single      1.059    0.020
 ZX6      HAAB   CAA       single      1.059    0.020
 ZX6      HAV    CAV       single      1.099    0.020
 ZX6      HOAC   OAC       single      0.967    0.020
 ZX6      HAX    CAX       single      1.099    0.020
 ZX6      HOAE   OAE       single      0.967    0.020
 ZX6      HAW    CAW       single      1.099    0.020
 ZX6      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
 ZX6      OAB    CAP    NAM     123.000    3.000
 ZX6      OAB    CAP    CAL     120.500    3.000
 ZX6      NAM    CAP    CAL     116.500    3.000
 ZX6      CAP    NAM    HNAM    120.000    3.000
 ZX6      CAP    NAM    CAK     121.500    3.000
 ZX6      HNAM   NAM    CAK     118.500    3.000
 ZX6      NAM    CAK    HAK     109.470    3.000
 ZX6      NAM    CAK    HAKA    109.470    3.000
 ZX6      NAM    CAK    CAU     110.000    3.000
 ZX6      HAK    CAK    HAKA    107.900    3.000
 ZX6      HAK    CAK    CAU     109.470    3.000
 ZX6      HAKA   CAK    CAU     109.470    3.000
 ZX6      CAK    CAU    HAU     108.340    3.000
 ZX6      CAK    CAU    CAW     111.000    3.000
 ZX6      CAK    CAU    NAN     110.000    3.000
 ZX6      HAU    CAU    CAW     108.340    3.000
 ZX6      HAU    CAU    NAN     108.550    3.000
 ZX6      CAW    CAU    NAN     110.000    3.000
 ZX6      CAU    CAW    HAW     108.340    3.000
 ZX6      CAU    CAW    OAD     109.470    3.000
 ZX6      CAU    CAW    CAX     111.000    3.000
 ZX6      HAW    CAW    OAD     109.470    3.000
 ZX6      HAW    CAW    CAX     108.340    3.000
 ZX6      OAD    CAW    CAX     109.470    3.000
 ZX6      CAW    OAD    HOAD    109.470    3.000
 ZX6      CAW    CAX    HAX     108.340    3.000
 ZX6      CAW    CAX    OAE     109.470    3.000
 ZX6      CAW    CAX    CAV     111.000    3.000
 ZX6      HAX    CAX    OAE     109.470    3.000
 ZX6      HAX    CAX    CAV     108.340    3.000
 ZX6      OAE    CAX    CAV     109.470    3.000
 ZX6      CAX    OAE    HOAE    109.470    3.000
 ZX6      CAX    CAV    HAV     108.340    3.000
 ZX6      CAX    CAV    OAC     109.470    3.000
 ZX6      CAX    CAV    CAT     111.000    3.000
 ZX6      HAV    CAV    OAC     109.470    3.000
 ZX6      HAV    CAV    CAT     108.340    3.000
 ZX6      OAC    CAV    CAT     109.470    3.000
 ZX6      CAV    OAC    HOAC    109.470    3.000
 ZX6      CAV    CAT    HAT     108.340    3.000
 ZX6      CAV    CAT    CAA     111.000    3.000
 ZX6      CAV    CAT    NAN     110.000    3.000
 ZX6      HAT    CAT    CAA     108.340    3.000
 ZX6      HAT    CAT    NAN     108.550    3.000
 ZX6      CAA    CAT    NAN     110.000    3.000
 ZX6      CAT    CAA    HAAB    109.470    3.000
 ZX6      CAT    CAA    HAAA    109.470    3.000
 ZX6      CAT    CAA    HAA     109.470    3.000
 ZX6      HAAB   CAA    HAAA    109.470    3.000
 ZX6      HAAB   CAA    HAA     109.470    3.000
 ZX6      HAAA   CAA    HAA     109.470    3.000
 ZX6      CAT    NAN    HNAN    118.500    3.000
 ZX6      CAT    NAN    CAU     120.000    3.000
 ZX6      HNAN   NAN    CAU     118.500    3.000
 ZX6      CAP    CAL    HAL     109.470    3.000
 ZX6      CAP    CAL    HALA    109.470    3.000
 ZX6      CAP    CAL    CAQ     109.500    3.000
 ZX6      HAL    CAL    HALA    107.900    3.000
 ZX6      HAL    CAL    CAQ     109.470    3.000
 ZX6      HALA   CAL    CAQ     109.470    3.000
 ZX6      CAL    CAQ    CAS     126.000    3.000
 ZX6      CAL    CAQ    CAJ     126.000    3.000
 ZX6      CAS    CAQ    CAJ     108.000    3.000
 ZX6      CAQ    CAS    CAI     126.000    3.000
 ZX6      CAQ    CAS    CAR     108.000    3.000
 ZX6      CAI    CAS    CAR     120.000    3.000
 ZX6      CAQ    CAJ    HAJ     126.000    3.000
 ZX6      CAQ    CAJ    NAO     108.000    3.000
 ZX6      HAJ    CAJ    NAO     126.000    3.000
 ZX6      CAJ    NAO    HNAO    126.000    3.000
 ZX6      CAJ    NAO    CAR     108.000    3.000
 ZX6      HNAO   NAO    CAR     126.000    3.000
 ZX6      NAO    CAR    CAH     132.000    3.000
 ZX6      NAO    CAR    CAS     108.000    3.000
 ZX6      CAH    CAR    CAS     120.000    3.000
 ZX6      CAR    CAH    HAH     120.000    3.000
 ZX6      CAR    CAH    CAF     120.000    3.000
 ZX6      HAH    CAH    CAF     120.000    3.000
 ZX6      CAH    CAF    HAF     120.000    3.000
 ZX6      CAH    CAF    CAG     120.000    3.000
 ZX6      HAF    CAF    CAG     120.000    3.000
 ZX6      CAF    CAG    HAG     120.000    3.000
 ZX6      CAF    CAG    CAI     120.000    3.000
 ZX6      HAG    CAG    CAI     120.000    3.000
 ZX6      CAG    CAI    HAI     120.000    3.000
 ZX6      CAG    CAI    CAS     120.000    3.000
 ZX6      HAI    CAI    CAS     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
 ZX6      CONST_1  OAB    CAP    NAM    CAK        0.000    0.000   0
 ZX6      var_1    CAP    NAM    CAK    CAU     -179.975   20.000   3
 ZX6      var_2    NAM    CAK    CAU    CAW      175.069   20.000   3
 ZX6      var_3    CAK    CAU    NAN    CAT      180.000   20.000   3
 ZX6      var_4    CAK    CAU    CAW    CAX      180.000   20.000   3
 ZX6      var_5    CAU    CAW    OAD    HOAD    -179.981   20.000   1
 ZX6      var_6    CAU    CAW    CAX    CAV       60.000   20.000   3
 ZX6      var_7    CAW    CAX    OAE    HOAE    -179.688   20.000   1
 ZX6      var_8    CAW    CAX    CAV    CAT      -60.000   20.000   3
 ZX6      var_9    CAX    CAV    OAC    HOAC      60.245   20.000   1
 ZX6      var_10   CAX    CAV    CAT    NAN       60.000   20.000   3
 ZX6      var_11   CAV    CAT    CAA    HAA      -60.112   20.000   3
 ZX6      var_12   CAV    CAT    NAN    CAU      -60.000   20.000   3
 ZX6      var_13   OAB    CAP    CAL    CAQ       -0.069   20.000   3
 ZX6      var_14   CAP    CAL    CAQ    CAJ      -94.874   20.000   2
 ZX6      CONST_2  CAL    CAQ    CAS    CAI        0.000    0.000   0
 ZX6      CONST_3  CAQ    CAS    CAI    CAG      180.000    0.000   0
 ZX6      CONST_4  CAQ    CAS    CAR    NAO        0.000    0.000   0
 ZX6      CONST_5  CAL    CAQ    CAJ    NAO      180.000    0.000   0
 ZX6      CONST_6  CAQ    CAJ    NAO    CAR        0.000    0.000   0
 ZX6      CONST_7  CAJ    NAO    CAR    CAH      180.000    0.000   0
 ZX6      CONST_8  NAO    CAR    CAH    CAF      180.000    0.000   0
 ZX6      CONST_9  CAR    CAH    CAF    CAG        0.000    0.000   0
 ZX6      CONST_10 CAH    CAF    CAG    CAI        0.000    0.000   0
 ZX6      CONST_11 CAF    CAG    CAI    CAS        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
 ZX6      chir_01  CAU    CAK    NAN    CAW       negativ
 ZX6      chir_02  CAT    NAN    CAA    CAV       negativ
 ZX6      chir_03  CAV    CAT    OAC    CAX       negativ
 ZX6      chir_04  CAX    CAV    OAE    CAW       negativ
 ZX6      chir_05  CAW    CAU    CAX    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
 ZX6      plan-1    CAS       0.020
 ZX6      plan-1    CAI       0.020
 ZX6      plan-1    CAR       0.020
 ZX6      plan-1    CAQ       0.020
 ZX6      plan-1    NAO       0.020
 ZX6      plan-1    CAJ       0.020
 ZX6      plan-1    CAG       0.020
 ZX6      plan-1    HAI       0.020
 ZX6      plan-1    CAF       0.020
 ZX6      plan-1    CAH       0.020
 ZX6      plan-1    HAG       0.020
 ZX6      plan-1    HAF       0.020
 ZX6      plan-1    HAH       0.020
 ZX6      plan-1    HNAO      0.020
 ZX6      plan-1    HAJ       0.020
 ZX6      plan-1    CAL       0.020
 ZX6      plan-2    CAP       0.020
 ZX6      plan-2    CAL       0.020
 ZX6      plan-2    OAB       0.020
 ZX6      plan-2    NAM       0.020
 ZX6      plan-2    HNAM      0.020
 ZX6      plan-3    NAM       0.020
 ZX6      plan-3    CAP       0.020
 ZX6      plan-3    CAK       0.020
 ZX6      plan-3    HNAM      0.020
 ZX6      plan-4    NAN       0.020
 ZX6      plan-4    CAU       0.020
 ZX6      plan-4    CAT       0.020
 ZX6      plan-4    HNAN      0.020
# ------------------------------------------------------
