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
ZZP      ZZP 'N-(3-{[(1Z)-3,5-DIMETHOXYCYCLOHEXA-2' non-polymer        51  32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZZP
#
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
 ZZP           FAA    F    F         0.000      0.000    0.000    0.000
 ZZP           CAB    C    CR6       0.000     -1.263    0.320    0.355
 ZZP           CAE    C    CR16      0.000     -1.794    1.547   -0.003
 ZZP           HAE    H    H         0.000     -1.197    2.251   -0.569
 ZZP           CAF    C    CR16      0.000     -3.087    1.873    0.362
 ZZP           HAF    H    H         0.000     -3.503    2.833    0.081
 ZZP           CAC    C    CR16      0.000     -2.029   -0.580    1.079
 ZZP           HAC    H    H         0.000     -1.616   -1.542    1.356
 ZZP           CAD    C    CR16      0.000     -3.319   -0.250    1.447
 ZZP           HAD    H    H         0.000     -3.915   -0.950    2.020
 ZZP           CAG    C    CR6       0.000     -3.850    0.974    1.083
 ZZP           SAI    S    ST        0.000     -5.498    1.392    1.548
 ZZP           OAJ    O    OS        0.000     -5.566    2.810    1.553
 ZZP           OAH    O    OS        0.000     -5.810    0.593    2.681
 ZZP           NAL    N    NH1       0.000     -6.494    0.881    0.327
 ZZP           HAL    H    H         0.000     -7.014    1.555   -0.216
 ZZP           CAM    C    CR6       0.000     -6.615   -0.471    0.052
 ZZP           NAN    N    NRD6      0.000     -5.943   -1.353    0.761
 ZZP           CAO    C    CR66      0.000     -6.059   -2.662    0.490
 ZZP           CAP    C    CR16      0.000     -5.340   -3.608    1.239
 ZZP           HAP    H    H         0.000     -4.688   -3.284    2.041
 ZZP           CAQ    C    CR16      0.000     -5.464   -4.935    0.955
 ZZP           HAQ    H    H         0.000     -4.908   -5.660    1.536
 ZZP           CAV    C    CR16      0.000     -6.295   -5.371   -0.072
 ZZP           HAV    H    H         0.000     -6.377   -6.431   -0.280
 ZZP           CAU    C    CR16      0.000     -7.007   -4.483   -0.820
 ZZP           HAU    H    H         0.000     -7.650   -4.837   -1.616
 ZZP           CAT    C    CR66      0.000     -6.905   -3.106   -0.555
 ZZP           NAS    N    NRD6      0.000     -7.600   -2.223   -1.284
 ZZP           CAR    C    CR6       0.000     -7.497   -0.927   -1.027
 ZZP           NAX    N    N         0.000     -8.197   -0.026   -1.762
 ZZP           CAZ    C    CR6       0.000     -9.374    0.395   -1.341
 ZZP           CBF    C    CR16      0.000     -9.972   -0.157   -0.204
 ZZP           HBF    H    H         0.000     -9.462   -0.942    0.340
 ZZP           CBA    C    CH2       0.000    -10.118    1.491   -2.075
 ZZP           HBA1   H    H         0.000    -10.240    1.124   -3.096
 ZZP           HBA2   H    H         0.000     -9.442    2.349   -2.076
 ZZP           CBB    C    CR6       0.000    -11.465    1.908   -1.523
 ZZP           OBC    O    O2        0.000    -12.185    2.876   -2.128
 ZZP           CBD    C    CH3       0.000    -13.445    3.209   -1.542
 ZZP           HBD3   H    H         0.000    -13.906    3.976   -2.109
 ZZP           HBD2   H    H         0.000    -14.068    2.353   -1.534
 ZZP           HBD1   H    H         0.000    -13.295    3.545   -0.549
 ZZP           CAW    C    CR16      0.000    -11.929    1.298   -0.419
 ZZP           HAW    H    H         0.000    -12.891    1.593   -0.020
 ZZP           CAK    C    CR6       0.000    -11.199    0.285    0.234
 ZZP           OBE    O    O2        0.000    -11.733   -0.283    1.340
 ZZP           CAY    C    CH3       0.000    -10.968   -1.311    1.975
 ZZP           HAY3   H    H         0.000    -10.032   -0.918    2.279
 ZZP           HAY2   H    H         0.000    -11.492   -1.669    2.823
 ZZP           HAY1   H    H         0.000    -10.812   -2.107    1.294
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
 ZZP      FAA    n/a    CAB    START
 ZZP      CAB    FAA    CAC    .
 ZZP      CAE    CAB    CAF    .
 ZZP      HAE    CAE    .      .
 ZZP      CAF    CAE    HAF    .
 ZZP      HAF    CAF    .      .
 ZZP      CAC    CAB    CAD    .
 ZZP      HAC    CAC    .      .
 ZZP      CAD    CAC    CAG    .
 ZZP      HAD    CAD    .      .
 ZZP      CAG    CAD    SAI    .
 ZZP      SAI    CAG    NAL    .
 ZZP      OAJ    SAI    .      .
 ZZP      OAH    SAI    .      .
 ZZP      NAL    SAI    CAM    .
 ZZP      HAL    NAL    .      .
 ZZP      CAM    NAL    CAR    .
 ZZP      NAN    CAM    CAO    .
 ZZP      CAO    NAN    CAT    .
 ZZP      CAP    CAO    CAQ    .
 ZZP      HAP    CAP    .      .
 ZZP      CAQ    CAP    CAV    .
 ZZP      HAQ    CAQ    .      .
 ZZP      CAV    CAQ    CAU    .
 ZZP      HAV    CAV    .      .
 ZZP      CAU    CAV    HAU    .
 ZZP      HAU    CAU    .      .
 ZZP      CAT    CAO    NAS    .
 ZZP      NAS    CAT    .      .
 ZZP      CAR    CAM    NAX    .
 ZZP      NAX    CAR    CAZ    .
 ZZP      CAZ    NAX    CBA    .
 ZZP      CBF    CAZ    HBF    .
 ZZP      HBF    CBF    .      .
 ZZP      CBA    CAZ    CBB    .
 ZZP      HBA1   CBA    .      .
 ZZP      HBA2   CBA    .      .
 ZZP      CBB    CBA    CAW    .
 ZZP      OBC    CBB    CBD    .
 ZZP      CBD    OBC    HBD1   .
 ZZP      HBD3   CBD    .      .
 ZZP      HBD2   CBD    .      .
 ZZP      HBD1   CBD    .      .
 ZZP      CAW    CBB    CAK    .
 ZZP      HAW    CAW    .      .
 ZZP      CAK    CAW    OBE    .
 ZZP      OBE    CAK    CAY    .
 ZZP      CAY    OBE    HAY1   .
 ZZP      HAY3   CAY    .      .
 ZZP      HAY2   CAY    .      .
 ZZP      HAY1   CAY    .      END
 ZZP      CAK    CBF    .    ADD
 ZZP      CAR    NAS    .    ADD
 ZZP      CAT    CAU    .    ADD
 ZZP      CAG    CAF    .    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
 ZZP      CAY    OBE       single      1.426    0.020
 ZZP      OBE    CAK       single      1.370    0.020
 ZZP      CAK    CBF       double      1.390    0.020
 ZZP      CAK    CAW       single      1.390    0.020
 ZZP      CBF    CAZ       single      1.390    0.020
 ZZP      CAW    CBB       double      1.390    0.020
 ZZP      OBC    CBB       single      1.370    0.020
 ZZP      CBB    CBA       single      1.511    0.020
 ZZP      CBD    OBC       single      1.426    0.020
 ZZP      CBA    CAZ       single      1.511    0.020
 ZZP      CAZ    NAX       double      1.355    0.020
 ZZP      NAX    CAR       single      1.400    0.020
 ZZP      CAR    NAS       single      1.350    0.020
 ZZP      CAR    CAM       double      1.487    0.020
 ZZP      NAS    CAT       double      1.350    0.020
 ZZP      CAT    CAU       single      1.390    0.020
 ZZP      CAT    CAO       single      1.490    0.020
 ZZP      CAU    CAV       double      1.390    0.020
 ZZP      CAV    CAQ       single      1.390    0.020
 ZZP      CAQ    CAP       double      1.390    0.020
 ZZP      CAP    CAO       single      1.390    0.020
 ZZP      CAO    NAN       double      1.350    0.020
 ZZP      NAN    CAM       single      1.350    0.020
 ZZP      CAM    NAL       single      1.350    0.020
 ZZP      NAL    SAI       single      1.600    0.020
 ZZP      OAJ    SAI       double      1.436    0.020
 ZZP      OAH    SAI       double      1.436    0.020
 ZZP      SAI    CAG       single      1.595    0.020
 ZZP      CAG    CAF       single      1.390    0.020
 ZZP      CAG    CAD       double      1.390    0.020
 ZZP      CAF    CAE       double      1.390    0.020
 ZZP      CAE    CAB       single      1.390    0.020
 ZZP      CAB    FAA       single      1.345    0.020
 ZZP      CAC    CAB       double      1.390    0.020
 ZZP      CAD    CAC       single      1.390    0.020
 ZZP      HAY1   CAY       single      1.059    0.020
 ZZP      HAY2   CAY       single      1.059    0.020
 ZZP      HAY3   CAY       single      1.059    0.020
 ZZP      HBF    CBF       single      1.083    0.020
 ZZP      HAW    CAW       single      1.083    0.020
 ZZP      HBA1   CBA       single      1.092    0.020
 ZZP      HBA2   CBA       single      1.092    0.020
 ZZP      HBD1   CBD       single      1.059    0.020
 ZZP      HBD2   CBD       single      1.059    0.020
 ZZP      HBD3   CBD       single      1.059    0.020
 ZZP      HAU    CAU       single      1.083    0.020
 ZZP      HAV    CAV       single      1.083    0.020
 ZZP      HAQ    CAQ       single      1.083    0.020
 ZZP      HAP    CAP       single      1.083    0.020
 ZZP      HAL    NAL       single      1.010    0.020
 ZZP      HAF    CAF       single      1.083    0.020
 ZZP      HAD    CAD       single      1.083    0.020
 ZZP      HAE    CAE       single      1.083    0.020
 ZZP      HAC    CAC       single      1.083    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
 ZZP      FAA    CAB    CAE     120.000    3.000
 ZZP      FAA    CAB    CAC     120.000    3.000
 ZZP      CAE    CAB    CAC     120.000    3.000
 ZZP      CAB    CAE    HAE     120.000    3.000
 ZZP      CAB    CAE    CAF     120.000    3.000
 ZZP      HAE    CAE    CAF     120.000    3.000
 ZZP      CAE    CAF    HAF     120.000    3.000
 ZZP      CAE    CAF    CAG     120.000    3.000
 ZZP      HAF    CAF    CAG     120.000    3.000
 ZZP      CAB    CAC    HAC     120.000    3.000
 ZZP      CAB    CAC    CAD     120.000    3.000
 ZZP      HAC    CAC    CAD     120.000    3.000
 ZZP      CAC    CAD    HAD     120.000    3.000
 ZZP      CAC    CAD    CAG     120.000    3.000
 ZZP      HAD    CAD    CAG     120.000    3.000
 ZZP      CAD    CAG    SAI     120.000    3.000
 ZZP      CAD    CAG    CAF     120.000    3.000
 ZZP      SAI    CAG    CAF     120.000    3.000
 ZZP      CAG    SAI    OAJ     109.500    3.000
 ZZP      CAG    SAI    OAH     109.500    3.000
 ZZP      CAG    SAI    NAL     109.500    3.000
 ZZP      OAJ    SAI    OAH     109.500    3.000
 ZZP      OAJ    SAI    NAL     109.500    3.000
 ZZP      OAH    SAI    NAL     109.500    3.000
 ZZP      SAI    NAL    HAL     120.000    3.000
 ZZP      SAI    NAL    CAM     120.000    3.000
 ZZP      HAL    NAL    CAM     120.000    3.000
 ZZP      NAL    CAM    NAN     120.000    3.000
 ZZP      NAL    CAM    CAR     120.000    3.000
 ZZP      NAN    CAM    CAR     120.000    3.000
 ZZP      CAM    NAN    CAO     120.000    3.000
 ZZP      NAN    CAO    CAP     120.000    3.000
 ZZP      NAN    CAO    CAT     120.000    3.000
 ZZP      CAP    CAO    CAT     120.000    3.000
 ZZP      CAO    CAP    HAP     120.000    3.000
 ZZP      CAO    CAP    CAQ     120.000    3.000
 ZZP      HAP    CAP    CAQ     120.000    3.000
 ZZP      CAP    CAQ    HAQ     120.000    3.000
 ZZP      CAP    CAQ    CAV     120.000    3.000
 ZZP      HAQ    CAQ    CAV     120.000    3.000
 ZZP      CAQ    CAV    HAV     120.000    3.000
 ZZP      CAQ    CAV    CAU     120.000    3.000
 ZZP      HAV    CAV    CAU     120.000    3.000
 ZZP      CAV    CAU    HAU     120.000    3.000
 ZZP      CAV    CAU    CAT     120.000    3.000
 ZZP      HAU    CAU    CAT     120.000    3.000
 ZZP      CAO    CAT    NAS     120.000    3.000
 ZZP      CAO    CAT    CAU     120.000    3.000
 ZZP      NAS    CAT    CAU     120.000    3.000
 ZZP      CAT    NAS    CAR     120.000    3.000
 ZZP      CAM    CAR    NAX     120.000    3.000
 ZZP      CAM    CAR    NAS     120.000    3.000
 ZZP      NAX    CAR    NAS     120.000    3.000
 ZZP      CAR    NAX    CAZ     120.000    3.000
 ZZP      NAX    CAZ    CBF     120.000    3.000
 ZZP      NAX    CAZ    CBA     120.000    3.000
 ZZP      CBF    CAZ    CBA     120.000    3.000
 ZZP      CAZ    CBF    HBF     120.000    3.000
 ZZP      CAZ    CBF    CAK     120.000    3.000
 ZZP      HBF    CBF    CAK     120.000    3.000
 ZZP      CAZ    CBA    HBA1    109.470    3.000
 ZZP      CAZ    CBA    HBA2    109.470    3.000
 ZZP      CAZ    CBA    CBB     109.470    3.000
 ZZP      HBA1   CBA    HBA2    107.900    3.000
 ZZP      HBA1   CBA    CBB     109.470    3.000
 ZZP      HBA2   CBA    CBB     109.470    3.000
 ZZP      CBA    CBB    OBC     120.000    3.000
 ZZP      CBA    CBB    CAW     120.000    3.000
 ZZP      OBC    CBB    CAW     120.000    3.000
 ZZP      CBB    OBC    CBD     120.000    3.000
 ZZP      OBC    CBD    HBD3    109.470    3.000
 ZZP      OBC    CBD    HBD2    109.470    3.000
 ZZP      OBC    CBD    HBD1    109.470    3.000
 ZZP      HBD3   CBD    HBD2    109.470    3.000
 ZZP      HBD3   CBD    HBD1    109.470    3.000
 ZZP      HBD2   CBD    HBD1    109.470    3.000
 ZZP      CBB    CAW    HAW     120.000    3.000
 ZZP      CBB    CAW    CAK     120.000    3.000
 ZZP      HAW    CAW    CAK     120.000    3.000
 ZZP      CAW    CAK    OBE     120.000    3.000
 ZZP      CAW    CAK    CBF     120.000    3.000
 ZZP      OBE    CAK    CBF     120.000    3.000
 ZZP      CAK    OBE    CAY     120.000    3.000
 ZZP      OBE    CAY    HAY3    109.470    3.000
 ZZP      OBE    CAY    HAY2    109.470    3.000
 ZZP      OBE    CAY    HAY1    109.470    3.000
 ZZP      HAY3   CAY    HAY2    109.470    3.000
 ZZP      HAY3   CAY    HAY1    109.470    3.000
 ZZP      HAY2   CAY    HAY1    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
 ZZP      CONST_1  FAA    CAB    CAE    CAF      180.000    0.000   0
 ZZP      CONST_2  CAB    CAE    CAF    CAG        0.000    0.000   0
 ZZP      CONST_3  FAA    CAB    CAC    CAD      180.000    0.000   0
 ZZP      CONST_4  CAB    CAC    CAD    CAG        0.000    0.000   0
 ZZP      CONST_5  CAC    CAD    CAG    SAI      180.000    0.000   0
 ZZP      CONST_6  CAD    CAG    CAF    CAE        0.000    0.000   0
 ZZP      var_1    CAD    CAG    SAI    NAL      -90.277   20.000   1
 ZZP      var_2    CAG    SAI    NAL    CAM       65.022   20.000   1
 ZZP      var_3    SAI    NAL    CAM    CAR      179.976   20.000   1
 ZZP      CONST_7  NAL    CAM    NAN    CAO      180.000    0.000   0
 ZZP      CONST_8  CAM    NAN    CAO    CAT        0.000    0.000   0
 ZZP      CONST_9  NAN    CAO    CAP    CAQ      180.000    0.000   0
 ZZP      CONST_10 CAO    CAP    CAQ    CAV        0.000    0.000   0
 ZZP      CONST_11 CAP    CAQ    CAV    CAU        0.000    0.000   0
 ZZP      CONST_12 CAQ    CAV    CAU    CAT        0.000    0.000   0
 ZZP      CONST_13 NAN    CAO    CAT    NAS        0.000    0.000   0
 ZZP      CONST_14 CAO    CAT    CAU    CAV        0.000    0.000   0
 ZZP      CONST_15 CAO    CAT    NAS    CAR        0.000    0.000   0
 ZZP      CONST_16 NAL    CAM    CAR    NAX        0.000    0.000   0
 ZZP      CONST_17 CAM    CAR    NAS    CAT        0.000    0.000   0
 ZZP      var_4    CAM    CAR    NAX    CAZ      -86.217   20.000   1
 ZZP      CONST_18 CAR    NAX    CAZ    CBA      174.348    0.000   0
 ZZP      CONST_19 NAX    CAZ    CBF    CAK      180.000    0.000   0
 ZZP      CONST_20 NAX    CAZ    CBA    CBB      180.000    0.000   0
 ZZP      CONST_21 CAZ    CBA    CBB    CAW        0.000    0.000   0
 ZZP      var_5    CBA    CBB    OBC    CBD     -179.984   20.000   1
 ZZP      var_6    CBB    OBC    CBD    HBD1      60.021   20.000   1
 ZZP      CONST_22 CBA    CBB    CAW    CAK        0.000    0.000   0
 ZZP      CONST_23 CBB    CAW    CAK    OBE      180.000    0.000   0
 ZZP      CONST_24 CAW    CAK    CBF    CAZ        0.000    0.000   0
 ZZP      var_7    CAW    CAK    OBE    CAY      179.766   20.000   1
 ZZP      var_8    CAK    OBE    CAY    HAY1     -60.091   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
 ZZP      chir_01  SAI    NAL    OAJ    OAH       negativ
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
 ZZP      plan-1    CAK       0.020
 ZZP      plan-1    OBE       0.020
 ZZP      plan-1    CBF       0.020
 ZZP      plan-1    CAW       0.020
 ZZP      plan-1    CBB       0.020
 ZZP      plan-1    CBA       0.020
 ZZP      plan-1    CAZ       0.020
 ZZP      plan-1    HBF       0.020
 ZZP      plan-1    HAW       0.020
 ZZP      plan-1    OBC       0.020
 ZZP      plan-1    NAX       0.020
 ZZP      plan-1    CAR       0.020
 ZZP      plan-2    CAR       0.020
 ZZP      plan-2    NAX       0.020
 ZZP      plan-2    NAS       0.020
 ZZP      plan-2    CAM       0.020
 ZZP      plan-2    NAN       0.020
 ZZP      plan-2    CAT       0.020
 ZZP      plan-2    CAU       0.020
 ZZP      plan-2    CAO       0.020
 ZZP      plan-2    CAV       0.020
 ZZP      plan-2    CAQ       0.020
 ZZP      plan-2    CAP       0.020
 ZZP      plan-2    HAU       0.020
 ZZP      plan-2    HAV       0.020
 ZZP      plan-2    HAQ       0.020
 ZZP      plan-2    HAP       0.020
 ZZP      plan-2    NAL       0.020
 ZZP      plan-2    HAL       0.020
 ZZP      plan-3    NAL       0.020
 ZZP      plan-3    CAM       0.020
 ZZP      plan-3    SAI       0.020
 ZZP      plan-3    HAL       0.020
 ZZP      plan-4    CAG       0.020
 ZZP      plan-4    SAI       0.020
 ZZP      plan-4    CAF       0.020
 ZZP      plan-4    CAD       0.020
 ZZP      plan-4    CAE       0.020
 ZZP      plan-4    CAB       0.020
 ZZP      plan-4    CAC       0.020
 ZZP      plan-4    HAF       0.020
 ZZP      plan-4    HAE       0.020
 ZZP      plan-4    FAA       0.020
 ZZP      plan-4    HAC       0.020
 ZZP      plan-4    HAD       0.020
# ------------------------------------------------------
