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
JZZ      JZZ '4-[7-(3,3-dimethylbut-1-yn-1-yl)naph' non-polymer        46  25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_JZZ
#
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
 JZZ           O6     O    O         0.000      0.000    0.000    0.000
 JZZ           C6     C    CR5       0.000     -0.552    0.525   -0.951
 JZZ           N5     N    NR5       0.000     -0.424    1.811   -1.336
 JZZ           C7     C    CH3       0.000      0.403    2.832   -0.690
 JZZ           H7B    H    H         0.000      0.083    2.959    0.310
 JZZ           H7A    H    H         0.000      1.414    2.522   -0.704
 JZZ           H7     H    H         0.000      0.303    3.745   -1.215
 JZZ           N4     N    NRD5      0.000     -1.229    1.990   -2.470
 JZZ           C3     C    CR5       0.000     -1.804    0.857   -2.740
 JZZ           O3     O    O2        0.000     -2.660    0.629   -3.765
 JZZ           C27    C    CH3       0.000     -2.952    1.734   -4.625
 JZZ           H27B   H    H         0.000     -2.056    2.079   -5.073
 JZZ           H27A   H    H         0.000     -3.628    1.426   -5.380
 JZZ           H27    H    H         0.000     -3.387    2.517   -4.060
 JZZ           N2     N    NR5       0.000     -1.402   -0.075   -1.808
 JZZ           CAN    C    CR6       0.000     -1.809   -1.412   -1.759
 JZZ           CAO    C    CR16      0.000     -1.099   -2.380   -2.434
 JZZ           HAO    H    H         0.000     -0.222   -2.101   -3.005
 JZZ           CAF    C    CR16      0.000     -1.496   -3.713   -2.391
 JZZ           HAF    H    H         0.000     -0.922   -4.458   -2.928
 JZZ           CAE    C    CR16      0.000     -2.595   -4.097   -1.683
 JZZ           HAE    H    H         0.000     -2.889   -5.139   -1.663
 JZZ           CAM    C    CR66      0.000     -2.952   -1.780   -1.017
 JZZ           CAD    C    CR66      0.000     -3.347   -3.142   -0.980
 JZZ           CAC    C    CR16      0.000     -4.485   -3.517   -0.243
 JZZ           HAC    H    H         0.000     -4.792   -4.555   -0.211
 JZZ           CAL    C    CR16      0.000     -3.701   -0.824   -0.317
 JZZ           HAL    H    H         0.000     -3.410    0.219   -0.337
 JZZ           CAK    C    CR6       0.000     -4.816   -1.224    0.400
 JZZ           CAB    C    CR16      0.000     -5.199   -2.576    0.429
 JZZ           HAB    H    H         0.000     -6.074   -2.872    0.994
 JZZ           CAJ    C    CSP       0.000     -5.585   -0.252    1.117
 JZZ           CAI    C    CSP       0.000     -6.216    0.545    1.706
 JZZ           CAH    C    CT        0.000     -7.007    1.543    2.443
 JZZ           CAP    C    CH3       0.000     -6.259    2.877    2.455
 JZZ           HAPB   H    H         0.000     -5.320    2.753    2.929
 JZZ           HAPA   H    H         0.000     -6.111    3.209    1.460
 JZZ           HAP    H    H         0.000     -6.828    3.597    2.985
 JZZ           CAG    C    CH3       0.000     -7.220    1.064    3.880
 JZZ           HAGB   H    H         0.000     -6.281    0.938    4.355
 JZZ           HAGA   H    H         0.000     -7.789    1.782    4.412
 JZZ           HAG    H    H         0.000     -7.737    0.140    3.873
 JZZ           CAA    C    CH3       0.000     -8.364    1.725    1.759
 JZZ           HAAB   H    H         0.000     -8.217    2.057    0.764
 JZZ           HAAA   H    H         0.000     -8.882    0.801    1.749
 JZZ           HAA    H    H         0.000     -8.934    2.443    2.289
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
 JZZ      O6     n/a    C6     START
 JZZ      C6     O6     N2     .
 JZZ      N5     C6     N4     .
 JZZ      C7     N5     H7     .
 JZZ      H7B    C7     .      .
 JZZ      H7A    C7     .      .
 JZZ      H7     C7     .      .
 JZZ      N4     N5     C3     .
 JZZ      C3     N4     O3     .
 JZZ      O3     C3     C27    .
 JZZ      C27    O3     H27    .
 JZZ      H27B   C27    .      .
 JZZ      H27A   C27    .      .
 JZZ      H27    C27    .      .
 JZZ      N2     C6     CAN    .
 JZZ      CAN    N2     CAM    .
 JZZ      CAO    CAN    CAF    .
 JZZ      HAO    CAO    .      .
 JZZ      CAF    CAO    CAE    .
 JZZ      HAF    CAF    .      .
 JZZ      CAE    CAF    HAE    .
 JZZ      HAE    CAE    .      .
 JZZ      CAM    CAN    CAL    .
 JZZ      CAD    CAM    CAC    .
 JZZ      CAC    CAD    HAC    .
 JZZ      HAC    CAC    .      .
 JZZ      CAL    CAM    CAK    .
 JZZ      HAL    CAL    .      .
 JZZ      CAK    CAL    CAJ    .
 JZZ      CAB    CAK    HAB    .
 JZZ      HAB    CAB    .      .
 JZZ      CAJ    CAK    CAI    .
 JZZ      CAI    CAJ    CAH    .
 JZZ      CAH    CAI    CAA    .
 JZZ      CAP    CAH    HAP    .
 JZZ      HAPB   CAP    .      .
 JZZ      HAPA   CAP    .      .
 JZZ      HAP    CAP    .      .
 JZZ      CAG    CAH    HAG    .
 JZZ      HAGB   CAG    .      .
 JZZ      HAGA   CAG    .      .
 JZZ      HAG    CAG    .      .
 JZZ      CAA    CAH    HAA    .
 JZZ      HAAB   CAA    .      .
 JZZ      HAAA   CAA    .      .
 JZZ      HAA    CAA    .      END
 JZZ      N2     C3     .    ADD
 JZZ      CAB    CAC    .    ADD
 JZZ      CAD    CAE    .    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
 JZZ      N2     C3        single      1.337    0.020
 JZZ      N2     C6        single      1.337    0.020
 JZZ      CAN    N2        single      1.337    0.020
 JZZ      O3     C3        single      1.370    0.020
 JZZ      C3     N4        double      1.350    0.020
 JZZ      C27    O3        single      1.426    0.020
 JZZ      N4     N5        single      1.402    0.020
 JZZ      N5     C6        single      1.337    0.020
 JZZ      C7     N5        single      1.485    0.020
 JZZ      C6     O6        double      1.285    0.020
 JZZ      CAA    CAH       single      1.524    0.020
 JZZ      CAB    CAC       double      1.390    0.020
 JZZ      CAB    CAK       single      1.390    0.020
 JZZ      CAC    CAD       single      1.390    0.020
 JZZ      CAD    CAE       double      1.390    0.020
 JZZ      CAD    CAM       single      1.490    0.020
 JZZ      CAE    CAF       single      1.390    0.020
 JZZ      CAF    CAO       double      1.390    0.020
 JZZ      CAG    CAH       single      1.524    0.020
 JZZ      CAH    CAI       single      1.470    0.020
 JZZ      CAP    CAH       single      1.524    0.020
 JZZ      CAI    CAJ       triple      1.180    0.020
 JZZ      CAJ    CAK       single      1.285    0.020
 JZZ      CAK    CAL       double      1.390    0.020
 JZZ      CAL    CAM       single      1.390    0.020
 JZZ      CAM    CAN       double      1.490    0.020
 JZZ      CAO    CAN       single      1.390    0.020
 JZZ      H7     C7        single      1.059    0.020
 JZZ      H7A    C7        single      1.059    0.020
 JZZ      H7B    C7        single      1.059    0.020
 JZZ      H27    C27       single      1.059    0.020
 JZZ      H27A   C27       single      1.059    0.020
 JZZ      H27B   C27       single      1.059    0.020
 JZZ      HAA    CAA       single      1.059    0.020
 JZZ      HAAA   CAA       single      1.059    0.020
 JZZ      HAAB   CAA       single      1.059    0.020
 JZZ      HAB    CAB       single      1.083    0.020
 JZZ      HAC    CAC       single      1.083    0.020
 JZZ      HAE    CAE       single      1.083    0.020
 JZZ      HAF    CAF       single      1.083    0.020
 JZZ      HAG    CAG       single      1.059    0.020
 JZZ      HAGA   CAG       single      1.059    0.020
 JZZ      HAGB   CAG       single      1.059    0.020
 JZZ      HAL    CAL       single      1.083    0.020
 JZZ      HAO    CAO       single      1.083    0.020
 JZZ      HAP    CAP       single      1.059    0.020
 JZZ      HAPA   CAP       single      1.059    0.020
 JZZ      HAPB   CAP       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
 JZZ      O6     C6     N5      108.000    3.000
 JZZ      O6     C6     N2      108.000    3.000
 JZZ      N5     C6     N2      108.000    3.000
 JZZ      C6     N5     C7      126.000    3.000
 JZZ      C6     N5     N4      108.000    3.000
 JZZ      C7     N5     N4      108.000    3.000
 JZZ      N5     C7     H7B     109.470    3.000
 JZZ      N5     C7     H7A     109.470    3.000
 JZZ      N5     C7     H7      109.470    3.000
 JZZ      H7B    C7     H7A     109.470    3.000
 JZZ      H7B    C7     H7      109.470    3.000
 JZZ      H7A    C7     H7      109.470    3.000
 JZZ      N5     N4     C3      108.000    3.000
 JZZ      N4     C3     O3      108.000    3.000
 JZZ      N4     C3     N2      108.000    3.000
 JZZ      O3     C3     N2      108.000    3.000
 JZZ      C3     O3     C27     120.000    3.000
 JZZ      O3     C27    H27B    109.470    3.000
 JZZ      O3     C27    H27A    109.470    3.000
 JZZ      O3     C27    H27     109.470    3.000
 JZZ      H27B   C27    H27A    109.470    3.000
 JZZ      H27B   C27    H27     109.470    3.000
 JZZ      H27A   C27    H27     109.470    3.000
 JZZ      C6     N2     CAN     108.000    3.000
 JZZ      C6     N2     C3      108.000    3.000
 JZZ      CAN    N2     C3      108.000    3.000
 JZZ      N2     CAN    CAO     132.000    3.000
 JZZ      N2     CAN    CAM     120.000    3.000
 JZZ      CAO    CAN    CAM     120.000    3.000
 JZZ      CAN    CAO    HAO     120.000    3.000
 JZZ      CAN    CAO    CAF     120.000    3.000
 JZZ      HAO    CAO    CAF     120.000    3.000
 JZZ      CAO    CAF    HAF     120.000    3.000
 JZZ      CAO    CAF    CAE     120.000    3.000
 JZZ      HAF    CAF    CAE     120.000    3.000
 JZZ      CAF    CAE    HAE     120.000    3.000
 JZZ      CAF    CAE    CAD     120.000    3.000
 JZZ      HAE    CAE    CAD     120.000    3.000
 JZZ      CAN    CAM    CAD     120.000    3.000
 JZZ      CAN    CAM    CAL     120.000    3.000
 JZZ      CAD    CAM    CAL     120.000    3.000
 JZZ      CAM    CAD    CAC     120.000    3.000
 JZZ      CAM    CAD    CAE     120.000    3.000
 JZZ      CAC    CAD    CAE     120.000    3.000
 JZZ      CAD    CAC    HAC     120.000    3.000
 JZZ      CAD    CAC    CAB     120.000    3.000
 JZZ      HAC    CAC    CAB     120.000    3.000
 JZZ      CAM    CAL    HAL     120.000    3.000
 JZZ      CAM    CAL    CAK     120.000    3.000
 JZZ      HAL    CAL    CAK     120.000    3.000
 JZZ      CAL    CAK    CAB     120.000    3.000
 JZZ      CAL    CAK    CAJ     120.000    3.000
 JZZ      CAB    CAK    CAJ     120.000    3.000
 JZZ      CAK    CAB    HAB     120.000    3.000
 JZZ      CAK    CAB    CAC     120.000    3.000
 JZZ      HAB    CAB    CAC     120.000    3.000
 JZZ      CAK    CAJ    CAI     180.000    3.000
 JZZ      CAJ    CAI    CAH     180.000    3.000
 JZZ      CAI    CAH    CAP     109.500    3.000
 JZZ      CAI    CAH    CAG     109.500    3.000
 JZZ      CAI    CAH    CAA     109.500    3.000
 JZZ      CAP    CAH    CAG     111.000    3.000
 JZZ      CAP    CAH    CAA     111.000    3.000
 JZZ      CAG    CAH    CAA     111.000    3.000
 JZZ      CAH    CAP    HAPB    109.470    3.000
 JZZ      CAH    CAP    HAPA    109.470    3.000
 JZZ      CAH    CAP    HAP     109.470    3.000
 JZZ      HAPB   CAP    HAPA    109.470    3.000
 JZZ      HAPB   CAP    HAP     109.470    3.000
 JZZ      HAPA   CAP    HAP     109.470    3.000
 JZZ      CAH    CAG    HAGB    109.470    3.000
 JZZ      CAH    CAG    HAGA    109.470    3.000
 JZZ      CAH    CAG    HAG     109.470    3.000
 JZZ      HAGB   CAG    HAGA    109.470    3.000
 JZZ      HAGB   CAG    HAG     109.470    3.000
 JZZ      HAGA   CAG    HAG     109.470    3.000
 JZZ      CAH    CAA    HAAB    109.470    3.000
 JZZ      CAH    CAA    HAAA    109.470    3.000
 JZZ      CAH    CAA    HAA     109.470    3.000
 JZZ      HAAB   CAA    HAAA    109.470    3.000
 JZZ      HAAB   CAA    HAA     109.470    3.000
 JZZ      HAAA   CAA    HAA     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
 JZZ      CONST_1  O6     C6     N5     N4       180.000    0.000   0
 JZZ      var_1    C6     N5     C7     H7       179.946   20.000   1
 JZZ      CONST_2  C6     N5     N4     C3         0.000    0.000   0
 JZZ      CONST_3  N5     N4     C3     O3       180.000    0.000   0
 JZZ      var_2    N4     C3     O3     C27        0.132   20.000   1
 JZZ      var_3    C3     O3     C27    H27      -60.038   20.000   1
 JZZ      CONST_4  O6     C6     N2     CAN        0.000    0.000   0
 JZZ      CONST_5  C6     N2     C3     N4         0.000    0.000   0
 JZZ      var_4    C6     N2     CAN    CAM       89.713   20.000   1
 JZZ      CONST_6  N2     CAN    CAO    CAF      180.000    0.000   0
 JZZ      CONST_7  CAN    CAO    CAF    CAE        0.000    0.000   0
 JZZ      CONST_8  CAO    CAF    CAE    CAD        0.000    0.000   0
 JZZ      CONST_9  N2     CAN    CAM    CAL        0.000    0.000   0
 JZZ      CONST_10 CAN    CAM    CAD    CAC      180.000    0.000   0
 JZZ      CONST_11 CAM    CAD    CAE    CAF        0.000    0.000   0
 JZZ      CONST_12 CAM    CAD    CAC    CAB        0.000    0.000   0
 JZZ      CONST_13 CAN    CAM    CAL    CAK      180.000    0.000   0
 JZZ      CONST_14 CAM    CAL    CAK    CAJ      180.000    0.000   0
 JZZ      CONST_15 CAL    CAK    CAB    CAC        0.000    0.000   0
 JZZ      CONST_16 CAK    CAB    CAC    CAD        0.000    0.000   0
 JZZ      var_5    CAL    CAK    CAJ    CAI     -158.507   20.000   1
 JZZ      var_6    CAK    CAJ    CAI    CAH      -91.283   20.000   1
 JZZ      var_7    CAJ    CAI    CAH    CAA        0.019   20.000   1
 JZZ      var_8    CAI    CAH    CAP    HAP      179.955   20.000   1
 JZZ      var_9    CAI    CAH    CAG    HAG      -60.012   20.000   1
 JZZ      var_10   CAI    CAH    CAA    HAA      179.975   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
 JZZ      chir_01  CAH    CAA    CAG    CAI       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
 JZZ      plan-1    N2        0.020
 JZZ      plan-1    C3        0.020
 JZZ      plan-1    C6        0.020
 JZZ      plan-1    CAN       0.020
 JZZ      plan-1    N4        0.020
 JZZ      plan-1    N5        0.020
 JZZ      plan-1    O3        0.020
 JZZ      plan-1    C7        0.020
 JZZ      plan-1    O6        0.020
 JZZ      plan-2    CAB       0.020
 JZZ      plan-2    CAC       0.020
 JZZ      plan-2    CAK       0.020
 JZZ      plan-2    HAB       0.020
 JZZ      plan-2    CAL       0.020
 JZZ      plan-2    CAD       0.020
 JZZ      plan-2    HAC       0.020
 JZZ      plan-2    CAE       0.020
 JZZ      plan-2    CAM       0.020
 JZZ      plan-2    CAF       0.020
 JZZ      plan-2    CAN       0.020
 JZZ      plan-2    CAO       0.020
 JZZ      plan-2    HAE       0.020
 JZZ      plan-2    HAF       0.020
 JZZ      plan-2    CAJ       0.020
 JZZ      plan-2    HAL       0.020
 JZZ      plan-2    N2        0.020
 JZZ      plan-2    HAO       0.020
# ------------------------------------------------------
