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
NR9      NR9 '(5Z)-5-(quinolin-6-ylmethylidene)-2-' non-polymer        37  24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NR9
#
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
 NR9           OAQ    O    O         0.000      0.000    0.000    0.000
 NR9           CAM    C    CR5       0.000     -1.212   -0.101   -0.107
 NR9           NAN    N    NRD5      0.000     -2.047    0.715    0.497
 NR9           CAO    C    CR5       0.000     -3.343    0.566    0.351
 NR9           NAR    N    NH1       0.000     -4.321    1.339    0.920
 NR9           HNAR   H    H         0.000     -5.294    1.135    0.741
 NR9           CAS    C    CH2       0.000     -3.956    2.461    1.788
 NR9           HAS    H    H         0.000     -3.348    3.173    1.225
 NR9           HASA   H    H         0.000     -3.382    2.089    2.640
 NR9           CAT    C    CR5       0.000     -5.205    3.143    2.280
 NR9           CAX    C    CR15      0.000     -5.867    2.824    3.394
 NR9           HAX    H    H         0.000     -5.550    2.024    4.051
 NR9           CAW    C    CR15      0.000     -6.990    3.594    3.645
 NR9           HAW    H    H         0.000     -7.614    3.447    4.518
 NR9           CAV    C    CR15      0.000     -7.245    4.531    2.730
 NR9           HAV    H    H         0.000     -8.079    5.221    2.759
 NR9           SAU    S    S2        0.000     -6.019    4.474    1.471
 NR9           SAP    S    S2        0.000     -3.588   -0.821   -0.726
 NR9           CAL    C    CR5       0.000     -1.854   -1.146   -0.922
 NR9           CAK    C    C1        0.000     -1.262   -2.122   -1.655
 NR9           HAK    H    H         0.000     -0.191   -2.130   -1.775
 NR9           CAB    C    CR6       0.000     -2.080   -3.168   -2.283
 NR9           CAC    C    CR16      0.000     -3.353   -3.436   -1.796
 NR9           HAC    H    H         0.000     -3.746   -2.878   -0.955
 NR9           CAF    C    CR66      0.000     -4.124   -4.437   -2.403
 NR9           CAI    C    CR16      0.000     -5.420   -4.741   -1.940
 NR9           HAI    H    H         0.000     -5.850   -4.209   -1.101
 NR9           CAJ    C    CR16      0.000     -6.117   -5.726   -2.579
 NR9           HAJ    H    H         0.000     -7.117   -5.983   -2.250
 NR9           CAH    C    CR16      0.000     -5.543   -6.398   -3.655
 NR9           HAH    H    H         0.000     -6.107   -7.178   -4.151
 NR9           NAG    N    NRD6      0.000     -4.336   -6.113   -4.082
 NR9           CAE    C    CR66      0.000     -3.600   -5.161   -3.504
 NR9           CAD    C    CR16      0.000     -2.305   -4.864   -3.974
 NR9           HAD    H    H         0.000     -1.897   -5.413   -4.814
 NR9           CAA    C    CR16      0.000     -1.569   -3.894   -3.378
 NR9           HAA    H    H         0.000     -0.576   -3.674   -3.749
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
 NR9      OAQ    n/a    CAM    START
 NR9      CAM    OAQ    NAN    .
 NR9      NAN    CAM    CAO    .
 NR9      CAO    NAN    SAP    .
 NR9      NAR    CAO    CAS    .
 NR9      HNAR   NAR    .      .
 NR9      CAS    NAR    CAT    .
 NR9      HAS    CAS    .      .
 NR9      HASA   CAS    .      .
 NR9      CAT    CAS    CAX    .
 NR9      CAX    CAT    CAW    .
 NR9      HAX    CAX    .      .
 NR9      CAW    CAX    CAV    .
 NR9      HAW    CAW    .      .
 NR9      CAV    CAW    SAU    .
 NR9      HAV    CAV    .      .
 NR9      SAU    CAV    .      .
 NR9      SAP    CAO    CAL    .
 NR9      CAL    SAP    CAK    .
 NR9      CAK    CAL    CAB    .
 NR9      HAK    CAK    .      .
 NR9      CAB    CAK    CAC    .
 NR9      CAC    CAB    CAF    .
 NR9      HAC    CAC    .      .
 NR9      CAF    CAC    CAI    .
 NR9      CAI    CAF    CAJ    .
 NR9      HAI    CAI    .      .
 NR9      CAJ    CAI    CAH    .
 NR9      HAJ    CAJ    .      .
 NR9      CAH    CAJ    NAG    .
 NR9      HAH    CAH    .      .
 NR9      NAG    CAH    CAE    .
 NR9      CAE    NAG    CAD    .
 NR9      CAD    CAE    CAA    .
 NR9      HAD    CAD    .      .
 NR9      CAA    CAD    HAA    .
 NR9      HAA    CAA    .      END
 NR9      CAA    CAB    .    ADD
 NR9      CAE    CAF    .    ADD
 NR9      CAL    CAM    .    ADD
 NR9      CAT    SAU    .    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
 NR9      CAA    CAD       double      1.390    0.020
 NR9      CAA    CAB       single      1.390    0.020
 NR9      HAA    CAA       single      1.083    0.020
 NR9      CAB    CAK       single      1.480    0.020
 NR9      CAC    CAB       double      1.390    0.020
 NR9      CAF    CAC       single      1.390    0.020
 NR9      HAC    CAC       single      1.083    0.020
 NR9      CAD    CAE       single      1.390    0.020
 NR9      HAD    CAD       single      1.083    0.020
 NR9      CAE    NAG       double      1.350    0.020
 NR9      CAE    CAF       single      1.490    0.020
 NR9      CAI    CAF       double      1.390    0.020
 NR9      NAG    CAH       single      1.337    0.020
 NR9      CAH    CAJ       double      1.390    0.020
 NR9      HAH    CAH       single      1.083    0.020
 NR9      CAJ    CAI       single      1.390    0.020
 NR9      HAI    CAI       single      1.083    0.020
 NR9      HAJ    CAJ       single      1.083    0.020
 NR9      CAK    CAL       double      1.483    0.020
 NR9      HAK    CAK       single      1.077    0.020
 NR9      CAL    CAM       single      1.490    0.020
 NR9      CAL    SAP       single      1.745    0.020
 NR9      NAN    CAM       single      1.350    0.020
 NR9      CAM    OAQ       double      1.285    0.020
 NR9      CAO    NAN       double      1.350    0.020
 NR9      NAR    CAO       single      1.350    0.020
 NR9      SAP    CAO       single      1.745    0.020
 NR9      CAS    NAR       single      1.450    0.020
 NR9      HNAR   NAR       single      1.010    0.020
 NR9      CAT    CAS       single      1.510    0.020
 NR9      HAS    CAS       single      1.092    0.020
 NR9      HASA   CAS       single      1.092    0.020
 NR9      CAX    CAT       double      1.387    0.020
 NR9      CAT    SAU       single      1.745    0.020
 NR9      SAU    CAV       single      1.745    0.020
 NR9      CAV    CAW       double      1.380    0.020
 NR9      HAV    CAV       single      1.083    0.020
 NR9      CAW    CAX       single      1.380    0.020
 NR9      HAW    CAW       single      1.083    0.020
 NR9      HAX    CAX       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
 NR9      OAQ    CAM    NAN     108.000    3.000
 NR9      OAQ    CAM    CAL     108.000    3.000
 NR9      NAN    CAM    CAL     108.000    3.000
 NR9      CAM    NAN    CAO     108.000    3.000
 NR9      NAN    CAO    NAR     108.000    3.000
 NR9      NAN    CAO    SAP     108.000    3.000
 NR9      NAR    CAO    SAP     108.000    3.000
 NR9      CAO    NAR    HNAR    120.000    3.000
 NR9      CAO    NAR    CAS     120.000    3.000
 NR9      HNAR   NAR    CAS     118.500    3.000
 NR9      NAR    CAS    HAS     109.470    3.000
 NR9      NAR    CAS    HASA    109.470    3.000
 NR9      NAR    CAS    CAT     109.500    3.000
 NR9      HAS    CAS    HASA    107.900    3.000
 NR9      HAS    CAS    CAT     109.470    3.000
 NR9      HASA   CAS    CAT     109.470    3.000
 NR9      CAS    CAT    CAX     126.000    3.000
 NR9      CAS    CAT    SAU     108.000    3.000
 NR9      CAX    CAT    SAU     108.000    3.000
 NR9      CAT    CAX    HAX     126.000    3.000
 NR9      CAT    CAX    CAW     108.000    3.000
 NR9      HAX    CAX    CAW     126.000    3.000
 NR9      CAX    CAW    HAW     126.000    3.000
 NR9      CAX    CAW    CAV     108.000    3.000
 NR9      HAW    CAW    CAV     126.000    3.000
 NR9      CAW    CAV    HAV     126.000    3.000
 NR9      CAW    CAV    SAU     108.000    3.000
 NR9      HAV    CAV    SAU     108.000    3.000
 NR9      CAV    SAU    CAT      90.984    3.000
 NR9      CAO    SAP    CAL      94.322    3.000
 NR9      SAP    CAL    CAK     108.000    3.000
 NR9      SAP    CAL    CAM     108.000    3.000
 NR9      CAK    CAL    CAM     117.000    3.000
 NR9      CAL    CAK    HAK     120.000    3.000
 NR9      CAL    CAK    CAB     120.000    3.000
 NR9      HAK    CAK    CAB     120.000    3.000
 NR9      CAK    CAB    CAC     120.000    3.000
 NR9      CAK    CAB    CAA     120.000    3.000
 NR9      CAC    CAB    CAA     120.000    3.000
 NR9      CAB    CAC    HAC     120.000    3.000
 NR9      CAB    CAC    CAF     120.000    3.000
 NR9      HAC    CAC    CAF     120.000    3.000
 NR9      CAC    CAF    CAI     120.000    3.000
 NR9      CAC    CAF    CAE     120.000    3.000
 NR9      CAI    CAF    CAE     120.000    3.000
 NR9      CAF    CAI    HAI     120.000    3.000
 NR9      CAF    CAI    CAJ     120.000    3.000
 NR9      HAI    CAI    CAJ     120.000    3.000
 NR9      CAI    CAJ    HAJ     120.000    3.000
 NR9      CAI    CAJ    CAH     120.000    3.000
 NR9      HAJ    CAJ    CAH     120.000    3.000
 NR9      CAJ    CAH    HAH     120.000    3.000
 NR9      CAJ    CAH    NAG     120.000    3.000
 NR9      HAH    CAH    NAG     120.000    3.000
 NR9      CAH    NAG    CAE     120.000    3.000
 NR9      NAG    CAE    CAD     120.000    3.000
 NR9      NAG    CAE    CAF     120.000    3.000
 NR9      CAD    CAE    CAF     120.000    3.000
 NR9      CAE    CAD    HAD     120.000    3.000
 NR9      CAE    CAD    CAA     120.000    3.000
 NR9      HAD    CAD    CAA     120.000    3.000
 NR9      CAD    CAA    HAA     120.000    3.000
 NR9      CAD    CAA    CAB     120.000    3.000
 NR9      HAA    CAA    CAB     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
 NR9      CONST_1  OAQ    CAM    NAN    CAO      180.000    0.000   0
 NR9      CONST_2  CAM    NAN    CAO    SAP        0.000    0.000   0
 NR9      var_1    NAN    CAO    NAR    CAS        0.085   20.000   1
 NR9      var_2    CAO    NAR    CAS    CAT      179.974   20.000   3
 NR9      var_3    NAR    CAS    CAT    CAX       89.672   20.000   2
 NR9      CONST_3  CAS    CAT    SAU    CAV      180.000    0.000   0
 NR9      CONST_4  CAS    CAT    CAX    CAW      180.000    0.000   0
 NR9      CONST_5  CAT    CAX    CAW    CAV        0.000    0.000   0
 NR9      CONST_6  CAX    CAW    CAV    SAU        0.000    0.000   0
 NR9      CONST_7  CAW    CAV    SAU    CAT        0.000    0.000   0
 NR9      CONST_8  NAN    CAO    SAP    CAL        0.000    0.000   0
 NR9      CONST_9  CAO    SAP    CAL    CAK      180.000    0.000   0
 NR9      CONST_10 SAP    CAL    CAM    OAQ      180.000    0.000   0
 NR9      CONST_11 SAP    CAL    CAK    CAB       -7.218    0.000   0
 NR9      var_4    CAL    CAK    CAB    CAC      -21.354   20.000   1
 NR9      CONST_12 CAK    CAB    CAC    CAF      180.000    0.000   0
 NR9      CONST_13 CAB    CAC    CAF    CAI      180.000    0.000   0
 NR9      CONST_14 CAC    CAF    CAI    CAJ      180.000    0.000   0
 NR9      CONST_15 CAF    CAI    CAJ    CAH        0.000    0.000   0
 NR9      CONST_16 CAI    CAJ    CAH    NAG        0.000    0.000   0
 NR9      CONST_17 CAJ    CAH    NAG    CAE        0.000    0.000   0
 NR9      CONST_18 CAH    NAG    CAE    CAD      180.000    0.000   0
 NR9      CONST_19 NAG    CAE    CAF    CAC      180.000    0.000   0
 NR9      CONST_20 NAG    CAE    CAD    CAA      180.000    0.000   0
 NR9      CONST_21 CAE    CAD    CAA    CAB        0.000    0.000   0
 NR9      CONST_22 CAD    CAA    CAB    CAK      180.000    0.000   0
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
 NR9      plan-1    CAA       0.020
 NR9      plan-1    CAB       0.020
 NR9      plan-1    CAD       0.020
 NR9      plan-1    HAA       0.020
 NR9      plan-1    CAC       0.020
 NR9      plan-1    CAK       0.020
 NR9      plan-1    CAF       0.020
 NR9      plan-1    HAC       0.020
 NR9      plan-1    CAE       0.020
 NR9      plan-1    HAD       0.020
 NR9      plan-1    NAG       0.020
 NR9      plan-1    CAH       0.020
 NR9      plan-1    CAI       0.020
 NR9      plan-1    CAJ       0.020
 NR9      plan-1    HAH       0.020
 NR9      plan-1    HAI       0.020
 NR9      plan-1    HAJ       0.020
 NR9      plan-1    HAK       0.020
 NR9      plan-2    CAK       0.020
 NR9      plan-2    CAB       0.020
 NR9      plan-2    CAL       0.020
 NR9      plan-2    HAK       0.020
 NR9      plan-2    CAM       0.020
 NR9      plan-2    SAP       0.020
 NR9      plan-2    NAN       0.020
 NR9      plan-2    CAO       0.020
 NR9      plan-2    OAQ       0.020
 NR9      plan-2    NAR       0.020
 NR9      plan-2    HNAR      0.020
 NR9      plan-3    NAR       0.020
 NR9      plan-3    CAO       0.020
 NR9      plan-3    CAS       0.020
 NR9      plan-3    HNAR      0.020
 NR9      plan-4    CAT       0.020
 NR9      plan-4    CAS       0.020
 NR9      plan-4    SAU       0.020
 NR9      plan-4    CAX       0.020
 NR9      plan-4    CAV       0.020
 NR9      plan-4    CAW       0.020
 NR9      plan-4    HAV       0.020
 NR9      plan-4    HAW       0.020
 NR9      plan-4    HAX       0.020
# ------------------------------------------------------
