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
KS5      KS5 '1-(1-methylethyl)-3-quinolin-6-yl-1H' non-polymer        39  23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KS5
#
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
 KS5           NAC    N    NH2       0.000      0.000    0.000    0.000
 KS5           HNAC   H    H         0.000      0.821   -0.594   -0.055
 KS5           HNAA   H    H         0.000     -0.802   -0.213   -0.584
 KS5           C6     C    CR6       0.000     -0.025    1.083    0.857
 KS5           N1     N    NRD6      0.000      1.100    1.570    1.373
 KS5           C2     C    CR16      0.000      1.081    2.606    2.192
 KS5           H2     H    H         0.000      2.020    2.970    2.590
 KS5           N3     N    NRD6      0.000     -0.031    3.213    2.546
 KS5           C5     C    CR56      0.000     -1.239    1.696    1.205
 KS5           C4     C    CR56      0.000     -1.209    2.797    2.082
 KS5           NAW    N    NR5       0.000     -2.500    3.202    2.254
 KS5           CAV    C    CH1       0.000     -2.931    4.322    3.094
 KS5           HAV    H    H         0.000     -2.053    4.784    3.567
 KS5           CAB    C    CH3       0.000     -3.884    3.812    4.176
 KS5           HABB   H    H         0.000     -4.197    4.622    4.784
 KS5           HABA   H    H         0.000     -4.731    3.367    3.721
 KS5           HAB    H    H         0.000     -3.388    3.093    4.775
 KS5           CAA    C    CH3       0.000     -3.649    5.361    2.229
 KS5           HAAB   H    H         0.000     -2.989    5.714    1.479
 KS5           HAAA   H    H         0.000     -4.495    4.917    1.772
 KS5           HAA    H    H         0.000     -3.960    6.172    2.835
 KS5           CAQ    C    CR5       0.000     -2.645    1.478    0.864
 KS5           NAN    N    NRD5      0.000     -3.348    2.385    1.501
 KS5           CAP    C    CR6       0.000     -3.176    0.426   -0.036
 KS5           CAG    C    CR16      0.000     -4.157    0.754   -0.988
 KS5           HAG    H    H         0.000     -4.519    1.772   -1.053
 KS5           CAI    C    CR16      0.000     -4.656   -0.190   -1.827
 KS5           HAI    H    H         0.000     -5.406    0.081   -2.559
 KS5           CAS    C    CR66      0.000     -4.200   -1.519   -1.746
 KS5           CAR    C    CR66      0.000     -3.215   -1.858   -0.785
 KS5           CAJ    C    CR16      0.000     -2.707   -0.870    0.070
 KS5           HAJ    H    H         0.000     -1.954   -1.119    0.807
 KS5           NAL    N    NRD6      0.000     -4.684   -2.460   -2.562
 KS5           CAE    C    CR16      0.000     -4.267   -3.701   -2.495
 KS5           HAE    H    H         0.000     -4.685   -4.435   -3.174
 KS5           CAD    C    CR16      0.000     -3.301   -4.102   -1.575
 KS5           HAD    H    H         0.000     -2.977   -5.135   -1.545
 KS5           CAH    C    CR16      0.000     -2.765   -3.191   -0.711
 KS5           HAH    H    H         0.000     -2.013   -3.485    0.011
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
 KS5      NAC    n/a    C6     START
 KS5      HNAC   NAC    .      .
 KS5      HNAA   NAC    .      .
 KS5      C6     NAC    C5     .
 KS5      N1     C6     C2     .
 KS5      C2     N1     N3     .
 KS5      H2     C2     .      .
 KS5      N3     C2     .      .
 KS5      C5     C6     CAQ    .
 KS5      C4     C5     NAW    .
 KS5      NAW    C4     CAV    .
 KS5      CAV    NAW    CAA    .
 KS5      HAV    CAV    .      .
 KS5      CAB    CAV    HAB    .
 KS5      HABB   CAB    .      .
 KS5      HABA   CAB    .      .
 KS5      HAB    CAB    .      .
 KS5      CAA    CAV    HAA    .
 KS5      HAAB   CAA    .      .
 KS5      HAAA   CAA    .      .
 KS5      HAA    CAA    .      .
 KS5      CAQ    C5     CAP    .
 KS5      NAN    CAQ    .      .
 KS5      CAP    CAQ    CAG    .
 KS5      CAG    CAP    CAI    .
 KS5      HAG    CAG    .      .
 KS5      CAI    CAG    CAS    .
 KS5      HAI    CAI    .      .
 KS5      CAS    CAI    NAL    .
 KS5      CAR    CAS    CAJ    .
 KS5      CAJ    CAR    HAJ    .
 KS5      HAJ    CAJ    .      .
 KS5      NAL    CAS    CAE    .
 KS5      CAE    NAL    CAD    .
 KS5      HAE    CAE    .      .
 KS5      CAD    CAE    CAH    .
 KS5      HAD    CAD    .      .
 KS5      CAH    CAD    HAH    .
 KS5      HAH    CAH    .      END
 KS5      NAW    NAN    .    ADD
 KS5      C4     N3     .    ADD
 KS5      CAP    CAJ    .    ADD
 KS5      CAR    CAH    .    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
 KS5      CAA    CAV       single      1.524    0.020
 KS5      CAB    CAV       single      1.524    0.020
 KS5      CAV    NAW       single      1.485    0.020
 KS5      NAW    NAN       single      1.402    0.020
 KS5      NAW    C4        single      1.337    0.020
 KS5      NAN    CAQ       double      1.350    0.020
 KS5      C4     N3        double      1.355    0.020
 KS5      C4     C5        single      1.490    0.020
 KS5      N3     C2        single      1.337    0.020
 KS5      C2     N1        double      1.337    0.020
 KS5      N1     C6        single      1.350    0.020
 KS5      C6     NAC       single      1.355    0.020
 KS5      C5     C6        double      1.490    0.020
 KS5      CAQ    C5        single      1.490    0.020
 KS5      CAP    CAQ       single      1.490    0.020
 KS5      CAP    CAJ       double      1.390    0.020
 KS5      CAG    CAP       single      1.390    0.020
 KS5      CAJ    CAR       single      1.390    0.020
 KS5      CAR    CAH       double      1.390    0.020
 KS5      CAR    CAS       single      1.490    0.020
 KS5      CAH    CAD       single      1.390    0.020
 KS5      CAD    CAE       double      1.390    0.020
 KS5      CAE    NAL       single      1.337    0.020
 KS5      NAL    CAS       double      1.350    0.020
 KS5      CAS    CAI       single      1.390    0.020
 KS5      CAI    CAG       double      1.390    0.020
 KS5      HAA    CAA       single      1.059    0.020
 KS5      HAAA   CAA       single      1.059    0.020
 KS5      HAAB   CAA       single      1.059    0.020
 KS5      HAV    CAV       single      1.099    0.020
 KS5      HAB    CAB       single      1.059    0.020
 KS5      HABA   CAB       single      1.059    0.020
 KS5      HABB   CAB       single      1.059    0.020
 KS5      H2     C2        single      1.083    0.020
 KS5      HNAC   NAC       single      1.010    0.020
 KS5      HNAA   NAC       single      1.010    0.020
 KS5      HAJ    CAJ       single      1.083    0.020
 KS5      HAH    CAH       single      1.083    0.020
 KS5      HAD    CAD       single      1.083    0.020
 KS5      HAE    CAE       single      1.083    0.020
 KS5      HAI    CAI       single      1.083    0.020
 KS5      HAG    CAG       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
 KS5      HNAC   NAC    HNAA    120.000    3.000
 KS5      HNAC   NAC    C6      120.000    3.000
 KS5      HNAA   NAC    C6      120.000    3.000
 KS5      NAC    C6     N1      120.000    3.000
 KS5      NAC    C6     C5      120.000    3.000
 KS5      N1     C6     C5      120.000    3.000
 KS5      C6     N1     C2      120.000    3.000
 KS5      N1     C2     H2      120.000    3.000
 KS5      N1     C2     N3      120.000    3.000
 KS5      H2     C2     N3      120.000    3.000
 KS5      C2     N3     C4      120.000    3.000
 KS5      C6     C5     C4      120.000    3.000
 KS5      C6     C5     CAQ     132.000    3.000
 KS5      C4     C5     CAQ     108.000    3.000
 KS5      C5     C4     NAW     108.000    3.000
 KS5      C5     C4     N3      120.000    3.000
 KS5      NAW    C4     N3      132.000    3.000
 KS5      C4     NAW    CAV     126.000    3.000
 KS5      C4     NAW    NAN     108.000    3.000
 KS5      CAV    NAW    NAN     108.000    3.000
 KS5      NAW    CAV    HAV     109.470    3.000
 KS5      NAW    CAV    CAB     109.500    3.000
 KS5      NAW    CAV    CAA     109.500    3.000
 KS5      HAV    CAV    CAB     108.340    3.000
 KS5      HAV    CAV    CAA     108.340    3.000
 KS5      CAB    CAV    CAA     111.000    3.000
 KS5      CAV    CAB    HABB    109.470    3.000
 KS5      CAV    CAB    HABA    109.470    3.000
 KS5      CAV    CAB    HAB     109.470    3.000
 KS5      HABB   CAB    HABA    109.470    3.000
 KS5      HABB   CAB    HAB     109.470    3.000
 KS5      HABA   CAB    HAB     109.470    3.000
 KS5      CAV    CAA    HAAB    109.470    3.000
 KS5      CAV    CAA    HAAA    109.470    3.000
 KS5      CAV    CAA    HAA     109.470    3.000
 KS5      HAAB   CAA    HAAA    109.470    3.000
 KS5      HAAB   CAA    HAA     109.470    3.000
 KS5      HAAA   CAA    HAA     109.470    3.000
 KS5      C5     CAQ    NAN     108.000    3.000
 KS5      C5     CAQ    CAP     126.000    3.000
 KS5      NAN    CAQ    CAP     126.000    3.000
 KS5      CAQ    NAN    NAW     108.000    3.000
 KS5      CAQ    CAP    CAG     120.000    3.000
 KS5      CAQ    CAP    CAJ     120.000    3.000
 KS5      CAG    CAP    CAJ     120.000    3.000
 KS5      CAP    CAG    HAG     120.000    3.000
 KS5      CAP    CAG    CAI     120.000    3.000
 KS5      HAG    CAG    CAI     120.000    3.000
 KS5      CAG    CAI    HAI     120.000    3.000
 KS5      CAG    CAI    CAS     120.000    3.000
 KS5      HAI    CAI    CAS     120.000    3.000
 KS5      CAI    CAS    CAR     120.000    3.000
 KS5      CAI    CAS    NAL     120.000    3.000
 KS5      CAR    CAS    NAL     120.000    3.000
 KS5      CAS    CAR    CAJ     120.000    3.000
 KS5      CAS    CAR    CAH     120.000    3.000
 KS5      CAJ    CAR    CAH     120.000    3.000
 KS5      CAR    CAJ    HAJ     120.000    3.000
 KS5      CAR    CAJ    CAP     120.000    3.000
 KS5      HAJ    CAJ    CAP     120.000    3.000
 KS5      CAS    NAL    CAE     120.000    3.000
 KS5      NAL    CAE    HAE     120.000    3.000
 KS5      NAL    CAE    CAD     120.000    3.000
 KS5      HAE    CAE    CAD     120.000    3.000
 KS5      CAE    CAD    HAD     120.000    3.000
 KS5      CAE    CAD    CAH     120.000    3.000
 KS5      HAD    CAD    CAH     120.000    3.000
 KS5      CAD    CAH    HAH     120.000    3.000
 KS5      CAD    CAH    CAR     120.000    3.000
 KS5      HAH    CAH    CAR     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
 KS5      CONST_1  HNAA   NAC    C6     C5        16.779    0.000   0
 KS5      CONST_2  NAC    C6     N1     C2       180.000    0.000   0
 KS5      CONST_3  C6     N1     C2     N3         0.000    0.000   0
 KS5      CONST_4  N1     C2     N3     C4         0.000    0.000   0
 KS5      CONST_5  NAC    C6     C5     CAQ        0.000    0.000   0
 KS5      CONST_6  C6     C5     C4     NAW      180.000    0.000   0
 KS5      CONST_7  C5     C4     N3     C2         0.000    0.000   0
 KS5      CONST_8  C5     C4     NAW    CAV      180.000    0.000   0
 KS5      CONST_9  C4     NAW    NAN    CAQ        0.000    0.000   0
 KS5      var_1    C4     NAW    CAV    CAA      119.767   20.000   1
 KS5      var_2    NAW    CAV    CAB    HAB       60.022   20.000   3
 KS5      var_3    NAW    CAV    CAA    HAA     -179.973   20.000   3
 KS5      CONST_10 C6     C5     CAQ    CAP        0.000    0.000   0
 KS5      CONST_11 C5     CAQ    NAN    NAW        0.000    0.000   0
 KS5      var_4    C5     CAQ    CAP    CAG     -135.645   20.000   1
 KS5      CONST_12 CAQ    CAP    CAJ    CAR      180.000    0.000   0
 KS5      CONST_13 CAQ    CAP    CAG    CAI      180.000    0.000   0
 KS5      CONST_14 CAP    CAG    CAI    CAS        0.000    0.000   0
 KS5      CONST_15 CAG    CAI    CAS    NAL      180.000    0.000   0
 KS5      CONST_16 CAI    CAS    CAR    CAJ        0.000    0.000   0
 KS5      CONST_17 CAS    CAR    CAH    CAD        0.000    0.000   0
 KS5      CONST_18 CAS    CAR    CAJ    CAP        0.000    0.000   0
 KS5      CONST_19 CAI    CAS    NAL    CAE      180.000    0.000   0
 KS5      CONST_20 CAS    NAL    CAE    CAD        0.000    0.000   0
 KS5      CONST_21 NAL    CAE    CAD    CAH        0.000    0.000   0
 KS5      CONST_22 CAE    CAD    CAH    CAR        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
 KS5      chir_01  CAV    CAA    CAB    NAW       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
 KS5      plan-1    NAW       0.020
 KS5      plan-1    CAV       0.020
 KS5      plan-1    NAN       0.020
 KS5      plan-1    C4        0.020
 KS5      plan-1    CAQ       0.020
 KS5      plan-1    N3        0.020
 KS5      plan-1    C5        0.020
 KS5      plan-1    C2        0.020
 KS5      plan-1    N1        0.020
 KS5      plan-1    C6        0.020
 KS5      plan-1    H2        0.020
 KS5      plan-1    NAC       0.020
 KS5      plan-1    CAP       0.020
 KS5      plan-1    HNAC      0.020
 KS5      plan-1    HNAA      0.020
 KS5      plan-2    NAC       0.020
 KS5      plan-2    C6        0.020
 KS5      plan-2    HNAC      0.020
 KS5      plan-2    HNAA      0.020
 KS5      plan-3    CAP       0.020
 KS5      plan-3    CAQ       0.020
 KS5      plan-3    CAJ       0.020
 KS5      plan-3    CAG       0.020
 KS5      plan-3    CAI       0.020
 KS5      plan-3    CAR       0.020
 KS5      plan-3    HAJ       0.020
 KS5      plan-3    CAH       0.020
 KS5      plan-3    CAS       0.020
 KS5      plan-3    CAD       0.020
 KS5      plan-3    CAE       0.020
 KS5      plan-3    NAL       0.020
 KS5      plan-3    HAH       0.020
 KS5      plan-3    HAD       0.020
 KS5      plan-3    HAE       0.020
 KS5      plan-3    HAI       0.020
 KS5      plan-3    HAG       0.020
# ------------------------------------------------------
