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
ZZM      ZZM '1-(1-METHYLETHYL)-3-(PYRIDIN-3-YLETH' non-polymer        35  21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZZM
#
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
 ZZM           NAN    N    NH2       0.000      0.000    0.000    0.000
 ZZM           HAN1   H    H         0.000      0.907   -0.457   -0.001
 ZZM           HAN2   H    H         0.000     -0.839   -0.571    0.007
 ZZM           C4     C    CR6       0.000     -0.090    1.379   -0.008
 ZZM           N3     N    NRD6      0.000      1.004    2.133   -0.017
 ZZM           C2     C    CR16      0.000      0.923    3.453   -0.024
 ZZM           H2     H    H         0.000      1.840    4.029   -0.031
 ZZM           N1     N    NRD6      0.000     -0.225    4.094   -0.024
 ZZM           C5     C    CR56      0.000     -1.341    2.018   -0.007
 ZZM           C6     C    CR56      0.000     -1.378    3.424   -0.015
 ZZM           NAE    N    NR5       0.000     -2.692    3.787   -0.014
 ZZM           CAB    C    CH1       0.000     -3.189    5.166   -0.020
 ZZM           HAB    H    H         0.000     -2.338    5.862   -0.022
 ZZM           CAC    C    CH3       0.000     -4.041    5.407    1.227
 ZZM           HAC3   H    H         0.000     -4.862    4.737    1.230
 ZZM           HAC2   H    H         0.000     -3.454    5.248    2.095
 ZZM           HAC1   H    H         0.000     -4.401    6.403    1.224
 ZZM           CAA    C    CH3       0.000     -4.039    5.396   -1.272
 ZZM           HAA3   H    H         0.000     -3.449    5.229   -2.136
 ZZM           HAA2   H    H         0.000     -4.859    4.725   -1.271
 ZZM           HAA1   H    H         0.000     -4.399    6.392   -1.278
 ZZM           CAI    C    CR5       0.000     -2.734    1.566   -0.004
 ZZM           NAD    N    NRD5      0.000     -3.494    2.640   -0.010
 ZZM           CAM    C    CSP       0.000     -3.186    0.207    0.002
 ZZM           CAO    C    CSP       0.000     -3.557   -0.907    0.006
 ZZM           CAP    C    CR6       0.000     -4.011   -2.265    0.010
 ZZM           CAS    C    CR16      0.000     -3.209   -3.281    0.538
 ZZM           HAS    H    H         0.000     -2.233   -3.040    0.941
 ZZM           NAT    N    NRD6      0.000     -3.630   -4.528    0.548
 ZZM           CAU    C    CR16      0.000     -4.804   -4.871    0.056
 ZZM           HAU    H    H         0.000     -5.108   -5.911    0.079
 ZZM           CAR    C    CR16      0.000     -5.655   -3.927   -0.490
 ZZM           HAR    H    H         0.000     -6.617   -4.223   -0.889
 ZZM           CAQ    C    CR16      0.000     -5.265   -2.600   -0.520
 ZZM           HAQ    H    H         0.000     -5.911   -1.840   -0.941
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
 ZZM      NAN    n/a    C4     START
 ZZM      HAN1   NAN    .      .
 ZZM      HAN2   NAN    .      .
 ZZM      C4     NAN    C5     .
 ZZM      N3     C4     C2     .
 ZZM      C2     N3     N1     .
 ZZM      H2     C2     .      .
 ZZM      N1     C2     .      .
 ZZM      C5     C4     CAI    .
 ZZM      C6     C5     NAE    .
 ZZM      NAE    C6     CAB    .
 ZZM      CAB    NAE    CAA    .
 ZZM      HAB    CAB    .      .
 ZZM      CAC    CAB    HAC1   .
 ZZM      HAC3   CAC    .      .
 ZZM      HAC2   CAC    .      .
 ZZM      HAC1   CAC    .      .
 ZZM      CAA    CAB    HAA1   .
 ZZM      HAA3   CAA    .      .
 ZZM      HAA2   CAA    .      .
 ZZM      HAA1   CAA    .      .
 ZZM      CAI    C5     CAM    .
 ZZM      NAD    CAI    .      .
 ZZM      CAM    CAI    CAO    .
 ZZM      CAO    CAM    CAP    .
 ZZM      CAP    CAO    CAS    .
 ZZM      CAS    CAP    NAT    .
 ZZM      HAS    CAS    .      .
 ZZM      NAT    CAS    CAU    .
 ZZM      CAU    NAT    CAR    .
 ZZM      HAU    CAU    .      .
 ZZM      CAR    CAU    CAQ    .
 ZZM      HAR    CAR    .      .
 ZZM      CAQ    CAR    HAQ    .
 ZZM      HAQ    CAQ    .      END
 ZZM      NAE    NAD    .    ADD
 ZZM      C6     N1     .    ADD
 ZZM      CAP    CAQ    .    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
 ZZM      CAA    CAB       single      1.524    0.020
 ZZM      CAC    CAB       single      1.524    0.020
 ZZM      CAB    NAE       single      1.485    0.020
 ZZM      NAE    NAD       single      1.402    0.020
 ZZM      NAE    C6        single      1.337    0.020
 ZZM      NAD    CAI       double      1.350    0.020
 ZZM      C6     N1        single      1.355    0.020
 ZZM      C6     C5        double      1.490    0.020
 ZZM      N1     C2        double      1.337    0.020
 ZZM      C2     N3        single      1.337    0.020
 ZZM      N3     C4        double      1.350    0.020
 ZZM      C4     NAN       single      1.355    0.020
 ZZM      C5     C4        single      1.490    0.020
 ZZM      CAI    C5        single      1.490    0.020
 ZZM      CAM    CAI       single      1.335    0.020
 ZZM      CAO    CAM       triple      1.180    0.020
 ZZM      CAP    CAO       single      1.285    0.020
 ZZM      CAP    CAQ       single      1.390    0.020
 ZZM      CAS    CAP       double      1.390    0.020
 ZZM      CAQ    CAR       double      1.390    0.020
 ZZM      CAR    CAU       single      1.390    0.020
 ZZM      CAU    NAT       double      1.337    0.020
 ZZM      NAT    CAS       single      1.337    0.020
 ZZM      HAA1   CAA       single      1.059    0.020
 ZZM      HAA2   CAA       single      1.059    0.020
 ZZM      HAA3   CAA       single      1.059    0.020
 ZZM      HAB    CAB       single      1.099    0.020
 ZZM      HAC1   CAC       single      1.059    0.020
 ZZM      HAC2   CAC       single      1.059    0.020
 ZZM      HAC3   CAC       single      1.059    0.020
 ZZM      H2     C2        single      1.083    0.020
 ZZM      HAN1   NAN       single      1.010    0.020
 ZZM      HAN2   NAN       single      1.010    0.020
 ZZM      HAQ    CAQ       single      1.083    0.020
 ZZM      HAS    CAS       single      1.083    0.020
 ZZM      HAR    CAR       single      1.083    0.020
 ZZM      HAU    CAU       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
 ZZM      HAN1   NAN    HAN2    120.000    3.000
 ZZM      HAN1   NAN    C4      120.000    3.000
 ZZM      HAN2   NAN    C4      120.000    3.000
 ZZM      NAN    C4     N3      120.000    3.000
 ZZM      NAN    C4     C5      120.000    3.000
 ZZM      N3     C4     C5      120.000    3.000
 ZZM      C4     N3     C2      120.000    3.000
 ZZM      N3     C2     H2      120.000    3.000
 ZZM      N3     C2     N1      120.000    3.000
 ZZM      H2     C2     N1      120.000    3.000
 ZZM      C2     N1     C6      120.000    3.000
 ZZM      C4     C5     C6      120.000    3.000
 ZZM      C4     C5     CAI     132.000    3.000
 ZZM      C6     C5     CAI     108.000    3.000
 ZZM      C5     C6     NAE     108.000    3.000
 ZZM      C5     C6     N1      120.000    3.000
 ZZM      NAE    C6     N1      132.000    3.000
 ZZM      C6     NAE    CAB     126.000    3.000
 ZZM      C6     NAE    NAD     108.000    3.000
 ZZM      CAB    NAE    NAD     108.000    3.000
 ZZM      NAE    CAB    HAB     109.470    3.000
 ZZM      NAE    CAB    CAC     109.500    3.000
 ZZM      NAE    CAB    CAA     109.500    3.000
 ZZM      HAB    CAB    CAC     108.340    3.000
 ZZM      HAB    CAB    CAA     108.340    3.000
 ZZM      CAC    CAB    CAA     111.000    3.000
 ZZM      CAB    CAC    HAC3    109.470    3.000
 ZZM      CAB    CAC    HAC2    109.470    3.000
 ZZM      CAB    CAC    HAC1    109.470    3.000
 ZZM      HAC3   CAC    HAC2    109.470    3.000
 ZZM      HAC3   CAC    HAC1    109.470    3.000
 ZZM      HAC2   CAC    HAC1    109.470    3.000
 ZZM      CAB    CAA    HAA3    109.470    3.000
 ZZM      CAB    CAA    HAA2    109.470    3.000
 ZZM      CAB    CAA    HAA1    109.470    3.000
 ZZM      HAA3   CAA    HAA2    109.470    3.000
 ZZM      HAA3   CAA    HAA1    109.470    3.000
 ZZM      HAA2   CAA    HAA1    109.470    3.000
 ZZM      C5     CAI    NAD     108.000    3.000
 ZZM      C5     CAI    CAM     108.000    3.000
 ZZM      NAD    CAI    CAM     108.000    3.000
 ZZM      CAI    NAD    NAE     108.000    3.000
 ZZM      CAI    CAM    CAO     180.000    3.000
 ZZM      CAM    CAO    CAP     180.000    3.000
 ZZM      CAO    CAP    CAS     120.000    3.000
 ZZM      CAO    CAP    CAQ     120.000    3.000
 ZZM      CAS    CAP    CAQ     120.000    3.000
 ZZM      CAP    CAS    HAS     120.000    3.000
 ZZM      CAP    CAS    NAT     120.000    3.000
 ZZM      HAS    CAS    NAT     120.000    3.000
 ZZM      CAS    NAT    CAU     120.000    3.000
 ZZM      NAT    CAU    HAU     120.000    3.000
 ZZM      NAT    CAU    CAR     120.000    3.000
 ZZM      HAU    CAU    CAR     120.000    3.000
 ZZM      CAU    CAR    HAR     120.000    3.000
 ZZM      CAU    CAR    CAQ     120.000    3.000
 ZZM      HAR    CAR    CAQ     120.000    3.000
 ZZM      CAR    CAQ    HAQ     120.000    3.000
 ZZM      CAR    CAQ    CAP     120.000    3.000
 ZZM      HAQ    CAQ    CAP     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
 ZZM      CONST_1  HAN2   NAN    C4     C5        -0.060    0.000   0
 ZZM      CONST_2  NAN    C4     N3     C2       180.000    0.000   0
 ZZM      CONST_3  C4     N3     C2     N1         0.000    0.000   0
 ZZM      CONST_4  N3     C2     N1     C6         0.000    0.000   0
 ZZM      CONST_5  NAN    C4     C5     CAI        0.000    0.000   0
 ZZM      CONST_6  C4     C5     C6     NAE      180.000    0.000   0
 ZZM      CONST_7  C5     C6     N1     C2         0.000    0.000   0
 ZZM      CONST_8  C5     C6     NAE    CAB      180.000    0.000   0
 ZZM      CONST_9  C6     NAE    NAD    CAI        0.000    0.000   0
 ZZM      var_1    C6     NAE    CAB    CAA      119.787   20.000   1
 ZZM      var_2    NAE    CAB    CAC    HAC1    -179.986   20.000   3
 ZZM      var_3    NAE    CAB    CAA    HAA1    -180.000   20.000   3
 ZZM      CONST_10 C4     C5     CAI    CAM        0.000    0.000   0
 ZZM      CONST_11 C5     CAI    NAD    NAE        0.000    0.000   0
 ZZM      var_4    C5     CAI    CAM    CAO     -158.560   20.000   1
 ZZM      var_5    CAI    CAM    CAO    CAP        4.552   20.000   1
 ZZM      var_6    CAM    CAO    CAP    CAS      179.911   20.000   1
 ZZM      CONST_12 CAO    CAP    CAQ    CAR      180.000    0.000   0
 ZZM      CONST_13 CAO    CAP    CAS    NAT      180.000    0.000   0
 ZZM      CONST_14 CAP    CAS    NAT    CAU        0.000    0.000   0
 ZZM      CONST_15 CAS    NAT    CAU    CAR        0.000    0.000   0
 ZZM      CONST_16 NAT    CAU    CAR    CAQ        0.000    0.000   0
 ZZM      CONST_17 CAU    CAR    CAQ    CAP        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
 ZZM      chir_01  CAB    CAA    CAC    NAE       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
 ZZM      plan-1    NAE       0.020
 ZZM      plan-1    CAB       0.020
 ZZM      plan-1    NAD       0.020
 ZZM      plan-1    C6        0.020
 ZZM      plan-1    CAI       0.020
 ZZM      plan-1    N1        0.020
 ZZM      plan-1    C5        0.020
 ZZM      plan-1    C2        0.020
 ZZM      plan-1    N3        0.020
 ZZM      plan-1    C4        0.020
 ZZM      plan-1    H2        0.020
 ZZM      plan-1    NAN       0.020
 ZZM      plan-1    CAM       0.020
 ZZM      plan-1    HAN1      0.020
 ZZM      plan-1    HAN2      0.020
 ZZM      plan-2    NAN       0.020
 ZZM      plan-2    C4        0.020
 ZZM      plan-2    HAN1      0.020
 ZZM      plan-2    HAN2      0.020
 ZZM      plan-3    CAP       0.020
 ZZM      plan-3    CAO       0.020
 ZZM      plan-3    CAQ       0.020
 ZZM      plan-3    CAS       0.020
 ZZM      plan-3    CAR       0.020
 ZZM      plan-3    CAU       0.020
 ZZM      plan-3    NAT       0.020
 ZZM      plan-3    HAQ       0.020
 ZZM      plan-3    HAR       0.020
 ZZM      plan-3    HAU       0.020
 ZZM      plan-3    HAS       0.020
# ------------------------------------------------------
