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
KS1      KS1 '1-cyclopentyl-3-(1H-pyrrolo[2,3-b]py' non-polymer        41  24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KS1
#
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
 KS1           NAA    N    NH2       0.000      0.000    0.000    0.000
 KS1           HNAA   H    H         0.000      0.945    0.280    0.242
 KS1           HNAB   H    H         0.000     -0.190   -0.979   -0.188
 KS1           C6     C    CR6       0.000     -1.012    0.937   -0.073
 KS1           N1     N    NRD6      0.000     -0.733    2.235   -0.152
 KS1           C2     C    CR16      0.000     -1.696    3.137   -0.221
 KS1           H2     H    H         0.000     -1.425    4.184   -0.284
 KS1           N3     N    NRD6      0.000     -2.972    2.815   -0.217
 KS1           C5     C    CR56      0.000     -2.360    0.544   -0.065
 KS1           C4     C    CR56      0.000     -3.352    1.541   -0.141
 KS1           NAX    N    NR5       0.000     -4.556    0.902   -0.116
 KS1           CAW    C    CH1       0.000     -5.864    1.561   -0.175
 KS1           HAW    H    H         0.000     -5.743    2.648   -0.284
 KS1           CAJ    C    CH2       0.000     -6.706    0.989   -1.340
 KS1           HAJ    H    H         0.000     -6.585   -0.090   -1.457
 KS1           HAJA   H    H         0.000     -6.499    1.482   -2.292
 KS1           CAH    C    CH2       0.000     -8.158    1.303   -0.900
 KS1           HAH    H    H         0.000     -8.882    0.632   -1.368
 KS1           HAHA   H    H         0.000     -8.435    2.338   -1.109
 KS1           CAG    C    CH2       0.000     -8.149    1.069    0.625
 KS1           HAGA   H    H         0.000     -8.497    0.062    0.866
 KS1           HAG    H    H         0.000     -8.778    1.802    1.134
 KS1           CAI    C    CH2       0.000     -6.690    1.233    1.086
 KS1           HAIA   H    H         0.000     -6.626    2.044    1.815
 KS1           HAI    H    H         0.000     -6.346    0.304    1.546
 KS1           CAR    C    CR5       0.000     -3.064   -0.736    0.003
 KS1           NAN    N    NRD5      0.000     -4.350   -0.479   -0.032
 KS1           CAP    C    CR6       0.000     -2.439   -2.078    0.091
 KS1           CAE    C    CR16      0.000     -2.912   -3.133   -0.695
 KS1           HAE    H    H         0.000     -3.744   -2.961   -1.367
 KS1           NAM    N    NRD6      0.000     -2.369   -4.328   -0.637
 KS1           CAT    C    CR56      0.000     -1.356   -4.597    0.177
 KS1           CAS    C    CR56      0.000     -0.827   -3.588    1.004
 KS1           CAF    C    CR16      0.000     -1.377   -2.306    0.963
 KS1           HAF    H    H         0.000     -0.989   -1.512    1.590
 KS1           NAO    N    NR15      0.000     -0.632   -5.739    0.425
 KS1           HNAO   H    H         0.000     -0.789   -6.657   -0.037
 KS1           CAB    C    CR15      0.000      0.327   -5.491    1.371
 KS1           HAB    H    H         0.000      1.032   -6.221    1.747
 KS1           CAD    C    CR15      0.000      0.262   -4.209    1.762
 KS1           HAD    H    H         0.000      0.893   -3.726    2.497
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
 KS1      NAA    n/a    C6     START
 KS1      HNAA   NAA    .      .
 KS1      HNAB   NAA    .      .
 KS1      C6     NAA    C5     .
 KS1      N1     C6     C2     .
 KS1      C2     N1     N3     .
 KS1      H2     C2     .      .
 KS1      N3     C2     .      .
 KS1      C5     C6     CAR    .
 KS1      C4     C5     NAX    .
 KS1      NAX    C4     CAW    .
 KS1      CAW    NAX    CAI    .
 KS1      HAW    CAW    .      .
 KS1      CAJ    CAW    CAH    .
 KS1      HAJ    CAJ    .      .
 KS1      HAJA   CAJ    .      .
 KS1      CAH    CAJ    CAG    .
 KS1      HAH    CAH    .      .
 KS1      HAHA   CAH    .      .
 KS1      CAG    CAH    HAG    .
 KS1      HAGA   CAG    .      .
 KS1      HAG    CAG    .      .
 KS1      CAI    CAW    HAI    .
 KS1      HAIA   CAI    .      .
 KS1      HAI    CAI    .      .
 KS1      CAR    C5     CAP    .
 KS1      NAN    CAR    .      .
 KS1      CAP    CAR    CAE    .
 KS1      CAE    CAP    NAM    .
 KS1      HAE    CAE    .      .
 KS1      NAM    CAE    CAT    .
 KS1      CAT    NAM    NAO    .
 KS1      CAS    CAT    CAF    .
 KS1      CAF    CAS    HAF    .
 KS1      HAF    CAF    .      .
 KS1      NAO    CAT    CAB    .
 KS1      HNAO   NAO    .      .
 KS1      CAB    NAO    CAD    .
 KS1      HAB    CAB    .      .
 KS1      CAD    CAB    HAD    .
 KS1      HAD    CAD    .      END
 KS1      CAI    CAG    .    ADD
 KS1      NAX    NAN    .    ADD
 KS1      C4     N3     .    ADD
 KS1      CAP    CAF    .    ADD
 KS1      CAS    CAD    .    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
 KS1      CAI    CAG       single      1.524    0.020
 KS1      CAI    CAW       single      1.524    0.020
 KS1      CAG    CAH       single      1.524    0.020
 KS1      CAH    CAJ       single      1.524    0.020
 KS1      CAJ    CAW       single      1.524    0.020
 KS1      CAW    NAX       single      1.485    0.020
 KS1      NAX    NAN       single      1.402    0.020
 KS1      NAX    C4        single      1.337    0.020
 KS1      NAN    CAR       double      1.350    0.020
 KS1      C4     N3        double      1.355    0.020
 KS1      C4     C5        single      1.490    0.020
 KS1      N3     C2        single      1.337    0.020
 KS1      C2     N1        double      1.337    0.020
 KS1      N1     C6        single      1.350    0.020
 KS1      C6     NAA       single      1.355    0.020
 KS1      C5     C6        double      1.490    0.020
 KS1      CAR    C5        single      1.490    0.020
 KS1      CAP    CAR       single      1.490    0.020
 KS1      CAP    CAF       double      1.390    0.020
 KS1      CAE    CAP       single      1.390    0.020
 KS1      CAF    CAS       single      1.390    0.020
 KS1      CAS    CAD       single      1.440    0.020
 KS1      CAS    CAT       double      1.490    0.020
 KS1      CAD    CAB       double      1.380    0.020
 KS1      CAB    NAO       single      1.350    0.020
 KS1      NAO    CAT       single      1.340    0.020
 KS1      CAT    NAM       single      1.355    0.020
 KS1      NAM    CAE       double      1.337    0.020
 KS1      HAI    CAI       single      1.092    0.020
 KS1      HAIA   CAI       single      1.092    0.020
 KS1      HAG    CAG       single      1.092    0.020
 KS1      HAGA   CAG       single      1.092    0.020
 KS1      HAH    CAH       single      1.092    0.020
 KS1      HAHA   CAH       single      1.092    0.020
 KS1      HAJ    CAJ       single      1.092    0.020
 KS1      HAJA   CAJ       single      1.092    0.020
 KS1      HAW    CAW       single      1.099    0.020
 KS1      H2     C2        single      1.083    0.020
 KS1      HNAA   NAA       single      1.010    0.020
 KS1      HNAB   NAA       single      1.010    0.020
 KS1      HAF    CAF       single      1.083    0.020
 KS1      HAD    CAD       single      1.083    0.020
 KS1      HAB    CAB       single      1.083    0.020
 KS1      HNAO   NAO       single      1.040    0.020
 KS1      HAE    CAE       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
 KS1      HNAA   NAA    HNAB    120.000    3.000
 KS1      HNAA   NAA    C6      120.000    3.000
 KS1      HNAB   NAA    C6      120.000    3.000
 KS1      NAA    C6     N1      120.000    3.000
 KS1      NAA    C6     C5      120.000    3.000
 KS1      N1     C6     C5      120.000    3.000
 KS1      C6     N1     C2      120.000    3.000
 KS1      N1     C2     H2      120.000    3.000
 KS1      N1     C2     N3      120.000    3.000
 KS1      H2     C2     N3      120.000    3.000
 KS1      C2     N3     C4      120.000    3.000
 KS1      C6     C5     C4      120.000    3.000
 KS1      C6     C5     CAR     132.000    3.000
 KS1      C4     C5     CAR     108.000    3.000
 KS1      C5     C4     NAX     108.000    3.000
 KS1      C5     C4     N3      120.000    3.000
 KS1      NAX    C4     N3      132.000    3.000
 KS1      C4     NAX    CAW     126.000    3.000
 KS1      C4     NAX    NAN     108.000    3.000
 KS1      CAW    NAX    NAN     108.000    3.000
 KS1      NAX    CAW    HAW     109.470    3.000
 KS1      NAX    CAW    CAJ     109.470    3.000
 KS1      NAX    CAW    CAI     109.470    3.000
 KS1      HAW    CAW    CAJ     108.340    3.000
 KS1      HAW    CAW    CAI     108.340    3.000
 KS1      CAJ    CAW    CAI     109.470    3.000
 KS1      CAW    CAJ    HAJ     109.470    3.000
 KS1      CAW    CAJ    HAJA    109.470    3.000
 KS1      CAW    CAJ    CAH     111.000    3.000
 KS1      HAJ    CAJ    HAJA    107.900    3.000
 KS1      HAJ    CAJ    CAH     109.470    3.000
 KS1      HAJA   CAJ    CAH     109.470    3.000
 KS1      CAJ    CAH    HAH     109.470    3.000
 KS1      CAJ    CAH    HAHA    109.470    3.000
 KS1      CAJ    CAH    CAG     111.000    3.000
 KS1      HAH    CAH    HAHA    107.900    3.000
 KS1      HAH    CAH    CAG     109.470    3.000
 KS1      HAHA   CAH    CAG     109.470    3.000
 KS1      CAH    CAG    HAGA    109.470    3.000
 KS1      CAH    CAG    HAG     109.470    3.000
 KS1      CAH    CAG    CAI     111.000    3.000
 KS1      HAGA   CAG    HAG     107.900    3.000
 KS1      HAGA   CAG    CAI     109.470    3.000
 KS1      HAG    CAG    CAI     109.470    3.000
 KS1      CAW    CAI    HAIA    109.470    3.000
 KS1      CAW    CAI    HAI     109.470    3.000
 KS1      CAW    CAI    CAG     111.000    3.000
 KS1      HAIA   CAI    HAI     107.900    3.000
 KS1      HAIA   CAI    CAG     109.470    3.000
 KS1      HAI    CAI    CAG     109.470    3.000
 KS1      C5     CAR    NAN     108.000    3.000
 KS1      C5     CAR    CAP     126.000    3.000
 KS1      NAN    CAR    CAP     126.000    3.000
 KS1      CAR    NAN    NAX     108.000    3.000
 KS1      CAR    CAP    CAE     120.000    3.000
 KS1      CAR    CAP    CAF     120.000    3.000
 KS1      CAE    CAP    CAF     120.000    3.000
 KS1      CAP    CAE    HAE     120.000    3.000
 KS1      CAP    CAE    NAM     120.000    3.000
 KS1      HAE    CAE    NAM     120.000    3.000
 KS1      CAE    NAM    CAT     120.000    3.000
 KS1      NAM    CAT    CAS     120.000    3.000
 KS1      NAM    CAT    NAO     132.000    3.000
 KS1      CAS    CAT    NAO     108.000    3.000
 KS1      CAT    CAS    CAF     120.000    3.000
 KS1      CAT    CAS    CAD     120.000    3.000
 KS1      CAF    CAS    CAD     126.000    3.000
 KS1      CAS    CAF    HAF     120.000    3.000
 KS1      CAS    CAF    CAP     120.000    3.000
 KS1      HAF    CAF    CAP     120.000    3.000
 KS1      CAT    NAO    HNAO    126.000    3.000
 KS1      CAT    NAO    CAB     108.000    3.000
 KS1      HNAO   NAO    CAB     126.000    3.000
 KS1      NAO    CAB    HAB     126.000    3.000
 KS1      NAO    CAB    CAD     108.000    3.000
 KS1      HAB    CAB    CAD     126.000    3.000
 KS1      CAB    CAD    HAD     126.000    3.000
 KS1      CAB    CAD    CAS     108.000    3.000
 KS1      HAD    CAD    CAS     108.000    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
 KS1      CONST_1  HNAB   NAA    C6     C5        16.440    0.000   0
 KS1      CONST_2  NAA    C6     N1     C2       180.000    0.000   0
 KS1      CONST_3  C6     N1     C2     N3         0.000    0.000   0
 KS1      CONST_4  N1     C2     N3     C4         0.000    0.000   0
 KS1      CONST_5  NAA    C6     C5     CAR        0.000    0.000   0
 KS1      CONST_6  C6     C5     C4     NAX      180.000    0.000   0
 KS1      CONST_7  C5     C4     N3     C2         0.000    0.000   0
 KS1      CONST_8  C5     C4     NAX    CAW      180.000    0.000   0
 KS1      CONST_9  C4     NAX    NAN    CAR        0.000    0.000   0
 KS1      var_1    C4     NAX    CAW    CAI     -120.284   20.000   1
 KS1      var_2    NAX    CAW    CAJ    CAH      150.000   20.000   3
 KS1      var_3    CAW    CAJ    CAH    CAG      -30.000   20.000   3
 KS1      var_4    CAJ    CAH    CAG    CAI       30.000   20.000   3
 KS1      var_5    NAX    CAW    CAI    CAG     -150.000   20.000   3
 KS1      var_6    CAW    CAI    CAG    CAH        0.000   20.000   3
 KS1      CONST_10 C6     C5     CAR    CAP        0.000    0.000   0
 KS1      CONST_11 C5     CAR    NAN    NAX        0.000    0.000   0
 KS1      var_7    C5     CAR    CAP    CAE     -135.701   20.000   1
 KS1      CONST_12 CAR    CAP    CAF    CAS      180.000    0.000   0
 KS1      CONST_13 CAR    CAP    CAE    NAM      180.000    0.000   0
 KS1      CONST_14 CAP    CAE    NAM    CAT        0.000    0.000   0
 KS1      CONST_15 CAE    NAM    CAT    NAO      180.000    0.000   0
 KS1      CONST_16 NAM    CAT    CAS    CAF        0.000    0.000   0
 KS1      CONST_17 CAT    CAS    CAD    CAB        0.000    0.000   0
 KS1      CONST_18 CAT    CAS    CAF    CAP        0.000    0.000   0
 KS1      CONST_19 NAM    CAT    NAO    CAB      180.000    0.000   0
 KS1      CONST_20 CAT    NAO    CAB    CAD        0.000    0.000   0
 KS1      CONST_21 NAO    CAB    CAD    CAS        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
 KS1      chir_01  CAW    CAI    CAJ    NAX       positiv
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
 KS1      plan-1    NAX       0.020
 KS1      plan-1    CAW       0.020
 KS1      plan-1    NAN       0.020
 KS1      plan-1    C4        0.020
 KS1      plan-1    CAR       0.020
 KS1      plan-1    N3        0.020
 KS1      plan-1    C5        0.020
 KS1      plan-1    C2        0.020
 KS1      plan-1    N1        0.020
 KS1      plan-1    C6        0.020
 KS1      plan-1    H2        0.020
 KS1      plan-1    NAA       0.020
 KS1      plan-1    CAP       0.020
 KS1      plan-1    HNAA      0.020
 KS1      plan-1    HNAB      0.020
 KS1      plan-2    NAA       0.020
 KS1      plan-2    C6        0.020
 KS1      plan-2    HNAA      0.020
 KS1      plan-2    HNAB      0.020
 KS1      plan-3    CAP       0.020
 KS1      plan-3    CAR       0.020
 KS1      plan-3    CAF       0.020
 KS1      plan-3    CAE       0.020
 KS1      plan-3    NAM       0.020
 KS1      plan-3    CAS       0.020
 KS1      plan-3    HAF       0.020
 KS1      plan-3    CAD       0.020
 KS1      plan-3    CAT       0.020
 KS1      plan-3    CAB       0.020
 KS1      plan-3    NAO       0.020
 KS1      plan-3    HAD       0.020
 KS1      plan-3    HAB       0.020
 KS1      plan-3    HNAO      0.020
 KS1      plan-3    HAE       0.020
# ------------------------------------------------------
