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
KS4      KS4 '1-cyclobutyl-3-(3,4-dimethoxyphenyl)' non-polymer        43  24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KS4
#
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
 KS4           NAC    N    NH2       0.000      0.000    0.000    0.000
 KS4           HNAC   H    H         0.000      0.952    0.289    0.201
 KS4           HNAA   H    H         0.000     -0.247   -0.980    0.092
 KS4           C6     C    CR6       0.000     -0.945    0.927   -0.393
 KS4           N1     N    NRD6      0.000     -0.581    2.129   -0.830
 KS4           C2     C    CR16      0.000     -1.480    3.020   -1.208
 KS4           H2     H    H         0.000     -1.139    3.986   -1.558
 KS4           N3     N    NRD6      0.000     -2.774    2.781   -1.177
 KS4           C5     C    CR56      0.000     -2.317    0.625   -0.342
 KS4           C4     C    CR56      0.000     -3.238    1.605   -0.754
 KS4           NAX    N    NR5       0.000     -4.482    1.067   -0.608
 KS4           CAW    C    CH1       0.000     -5.741    1.746   -0.922
 KS4           HAW    H    H         0.000     -5.602    2.684   -1.477
 KS4           CAJ    C    CH2       0.000     -6.800    0.822   -1.546
 KS4           HAJ    H    H         0.000     -6.798   -0.240   -1.290
 KS4           HAJA   H    H         0.000     -7.055    0.940   -2.601
 KS4           CAH    C    CH2       0.000     -7.837    1.557   -0.681
 KS4           HAHA   H    H         0.000     -8.599    0.978   -0.155
 KS4           HAH    H    H         0.000     -8.278    2.485   -1.051
 KS4           CAI    C    CH2       0.000     -6.684    1.885    0.284
 KS4           HAIA   H    H         0.000     -6.845    2.872    0.723
 KS4           HAI    H    H         0.000     -6.648    1.136    1.077
 KS4           CAT    C    CR5       0.000     -3.104   -0.542    0.058
 KS4           NAM    N    NRD5      0.000     -4.369   -0.238   -0.116
 KS4           CAP    C    CR6       0.000     -2.571   -1.829    0.565
 KS4           CAD    C    CR16      0.000     -3.088   -3.034    0.089
 KS4           HAD    H    H         0.000     -3.878   -3.029   -0.651
 KS4           CAE    C    CR16      0.000     -2.592   -4.231    0.562
 KS4           HAE    H    H         0.000     -2.994   -5.166    0.192
 KS4           CAR    C    CR6       0.000     -1.580   -4.241    1.510
 KS4           OAN    O    O2        0.000     -1.095   -5.423    1.973
 KS4           CAA    C    CH3       0.000     -1.674   -6.616    1.440
 KS4           HAAB   H    H         0.000     -1.211   -7.461    1.880
 KS4           HAAA   H    H         0.000     -2.711   -6.632    1.653
 KS4           HAA    H    H         0.000     -1.529   -6.642    0.391
 KS4           CAS    C    CR6       0.000     -1.063   -3.041    1.992
 KS4           CAG    C    CR16      0.000     -1.557   -1.837    1.521
 KS4           HAG    H    H         0.000     -1.157   -0.903    1.896
 KS4           OAO    O    O2        0.000     -0.074   -3.051    2.925
 KS4           CAB    C    CH3       0.000      0.407   -1.784    3.375
 KS4           HABB   H    H         0.000     -0.389   -1.238    3.811
 KS4           HABA   H    H         0.000      1.170   -1.931    4.095
 KS4           HAB    H    H         0.000      0.798   -1.242    2.554
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
 KS4      NAC    n/a    C6     START
 KS4      HNAC   NAC    .      .
 KS4      HNAA   NAC    .      .
 KS4      C6     NAC    C5     .
 KS4      N1     C6     C2     .
 KS4      C2     N1     N3     .
 KS4      H2     C2     .      .
 KS4      N3     C2     .      .
 KS4      C5     C6     CAT    .
 KS4      C4     C5     NAX    .
 KS4      NAX    C4     CAW    .
 KS4      CAW    NAX    CAI    .
 KS4      HAW    CAW    .      .
 KS4      CAJ    CAW    CAH    .
 KS4      HAJ    CAJ    .      .
 KS4      HAJA   CAJ    .      .
 KS4      CAH    CAJ    HAH    .
 KS4      HAHA   CAH    .      .
 KS4      HAH    CAH    .      .
 KS4      CAI    CAW    HAI    .
 KS4      HAIA   CAI    .      .
 KS4      HAI    CAI    .      .
 KS4      CAT    C5     CAP    .
 KS4      NAM    CAT    .      .
 KS4      CAP    CAT    CAD    .
 KS4      CAD    CAP    CAE    .
 KS4      HAD    CAD    .      .
 KS4      CAE    CAD    CAR    .
 KS4      HAE    CAE    .      .
 KS4      CAR    CAE    CAS    .
 KS4      OAN    CAR    CAA    .
 KS4      CAA    OAN    HAA    .
 KS4      HAAB   CAA    .      .
 KS4      HAAA   CAA    .      .
 KS4      HAA    CAA    .      .
 KS4      CAS    CAR    OAO    .
 KS4      CAG    CAS    HAG    .
 KS4      HAG    CAG    .      .
 KS4      OAO    CAS    CAB    .
 KS4      CAB    OAO    HAB    .
 KS4      HABB   CAB    .      .
 KS4      HABA   CAB    .      .
 KS4      HAB    CAB    .      END
 KS4      CAI    CAH    .    ADD
 KS4      NAX    NAM    .    ADD
 KS4      C4     N3     .    ADD
 KS4      CAP    CAG    .    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
 KS4      CAI    CAH       single      1.524    0.020
 KS4      CAI    CAW       single      1.524    0.020
 KS4      CAH    CAJ       single      1.524    0.020
 KS4      CAJ    CAW       single      1.524    0.020
 KS4      CAW    NAX       single      1.485    0.020
 KS4      NAX    NAM       single      1.402    0.020
 KS4      NAX    C4        single      1.337    0.020
 KS4      NAM    CAT       double      1.350    0.020
 KS4      C4     N3        double      1.355    0.020
 KS4      C4     C5        single      1.490    0.020
 KS4      N3     C2        single      1.337    0.020
 KS4      C2     N1        double      1.337    0.020
 KS4      N1     C6        single      1.350    0.020
 KS4      C6     NAC       single      1.355    0.020
 KS4      C5     C6        double      1.490    0.020
 KS4      CAT    C5        single      1.490    0.020
 KS4      CAP    CAT       single      1.490    0.020
 KS4      CAP    CAG       double      1.390    0.020
 KS4      CAD    CAP       single      1.390    0.020
 KS4      CAG    CAS       single      1.390    0.020
 KS4      CAE    CAD       double      1.390    0.020
 KS4      CAR    CAE       single      1.390    0.020
 KS4      OAN    CAR       single      1.370    0.020
 KS4      CAS    CAR       double      1.487    0.020
 KS4      CAA    OAN       single      1.426    0.020
 KS4      OAO    CAS       single      1.370    0.020
 KS4      CAB    OAO       single      1.426    0.020
 KS4      HAI    CAI       single      1.092    0.020
 KS4      HAIA   CAI       single      1.092    0.020
 KS4      HAH    CAH       single      1.092    0.020
 KS4      HAHA   CAH       single      1.092    0.020
 KS4      HAJ    CAJ       single      1.092    0.020
 KS4      HAJA   CAJ       single      1.092    0.020
 KS4      HAW    CAW       single      1.099    0.020
 KS4      H2     C2        single      1.083    0.020
 KS4      HNAC   NAC       single      1.010    0.020
 KS4      HNAA   NAC       single      1.010    0.020
 KS4      HAG    CAG       single      1.083    0.020
 KS4      HAD    CAD       single      1.083    0.020
 KS4      HAE    CAE       single      1.083    0.020
 KS4      HAA    CAA       single      1.059    0.020
 KS4      HAAA   CAA       single      1.059    0.020
 KS4      HAAB   CAA       single      1.059    0.020
 KS4      HAB    CAB       single      1.059    0.020
 KS4      HABA   CAB       single      1.059    0.020
 KS4      HABB   CAB       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
 KS4      HNAC   NAC    HNAA    120.000    3.000
 KS4      HNAC   NAC    C6      120.000    3.000
 KS4      HNAA   NAC    C6      120.000    3.000
 KS4      NAC    C6     N1      120.000    3.000
 KS4      NAC    C6     C5      120.000    3.000
 KS4      N1     C6     C5      120.000    3.000
 KS4      C6     N1     C2      120.000    3.000
 KS4      N1     C2     H2      120.000    3.000
 KS4      N1     C2     N3      120.000    3.000
 KS4      H2     C2     N3      120.000    3.000
 KS4      C2     N3     C4      120.000    3.000
 KS4      C6     C5     C4      120.000    3.000
 KS4      C6     C5     CAT     132.000    3.000
 KS4      C4     C5     CAT     108.000    3.000
 KS4      C5     C4     NAX     108.000    3.000
 KS4      C5     C4     N3      120.000    3.000
 KS4      NAX    C4     N3      132.000    3.000
 KS4      C4     NAX    CAW     126.000    3.000
 KS4      C4     NAX    NAM     108.000    3.000
 KS4      CAW    NAX    NAM     108.000    3.000
 KS4      NAX    CAW    HAW     109.470    3.000
 KS4      NAX    CAW    CAJ     109.470    3.000
 KS4      NAX    CAW    CAI     109.470    3.000
 KS4      HAW    CAW    CAJ     108.340    3.000
 KS4      HAW    CAW    CAI     108.340    3.000
 KS4      CAJ    CAW    CAI     109.470    3.000
 KS4      CAW    CAJ    HAJ     109.470    3.000
 KS4      CAW    CAJ    HAJA    109.470    3.000
 KS4      CAW    CAJ    CAH     111.000    3.000
 KS4      HAJ    CAJ    HAJA    107.900    3.000
 KS4      HAJ    CAJ    CAH     109.470    3.000
 KS4      HAJA   CAJ    CAH     109.470    3.000
 KS4      CAJ    CAH    HAHA    109.470    3.000
 KS4      CAJ    CAH    HAH     109.470    3.000
 KS4      CAJ    CAH    CAI     111.000    3.000
 KS4      HAHA   CAH    HAH     107.900    3.000
 KS4      HAHA   CAH    CAI     109.470    3.000
 KS4      HAH    CAH    CAI     109.470    3.000
 KS4      CAW    CAI    HAIA    109.470    3.000
 KS4      CAW    CAI    HAI     109.470    3.000
 KS4      CAW    CAI    CAH     111.000    3.000
 KS4      HAIA   CAI    HAI     107.900    3.000
 KS4      HAIA   CAI    CAH     109.470    3.000
 KS4      HAI    CAI    CAH     109.470    3.000
 KS4      C5     CAT    NAM     108.000    3.000
 KS4      C5     CAT    CAP     126.000    3.000
 KS4      NAM    CAT    CAP     126.000    3.000
 KS4      CAT    NAM    NAX     108.000    3.000
 KS4      CAT    CAP    CAD     120.000    3.000
 KS4      CAT    CAP    CAG     120.000    3.000
 KS4      CAD    CAP    CAG     120.000    3.000
 KS4      CAP    CAD    HAD     120.000    3.000
 KS4      CAP    CAD    CAE     120.000    3.000
 KS4      HAD    CAD    CAE     120.000    3.000
 KS4      CAD    CAE    HAE     120.000    3.000
 KS4      CAD    CAE    CAR     120.000    3.000
 KS4      HAE    CAE    CAR     120.000    3.000
 KS4      CAE    CAR    OAN     120.000    3.000
 KS4      CAE    CAR    CAS     120.000    3.000
 KS4      OAN    CAR    CAS     120.000    3.000
 KS4      CAR    OAN    CAA     120.000    3.000
 KS4      OAN    CAA    HAAB    109.470    3.000
 KS4      OAN    CAA    HAAA    109.470    3.000
 KS4      OAN    CAA    HAA     109.470    3.000
 KS4      HAAB   CAA    HAAA    109.470    3.000
 KS4      HAAB   CAA    HAA     109.470    3.000
 KS4      HAAA   CAA    HAA     109.470    3.000
 KS4      CAR    CAS    CAG     120.000    3.000
 KS4      CAR    CAS    OAO     120.000    3.000
 KS4      CAG    CAS    OAO     120.000    3.000
 KS4      CAS    CAG    HAG     120.000    3.000
 KS4      CAS    CAG    CAP     120.000    3.000
 KS4      HAG    CAG    CAP     120.000    3.000
 KS4      CAS    OAO    CAB     120.000    3.000
 KS4      OAO    CAB    HABB    109.470    3.000
 KS4      OAO    CAB    HABA    109.470    3.000
 KS4      OAO    CAB    HAB     109.470    3.000
 KS4      HABB   CAB    HABA    109.470    3.000
 KS4      HABB   CAB    HAB     109.470    3.000
 KS4      HABA   CAB    HAB     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
 KS4      CONST_1  HNAA   NAC    C6     C5        16.559    0.000   0
 KS4      CONST_2  NAC    C6     N1     C2       180.000    0.000   0
 KS4      CONST_3  C6     N1     C2     N3         0.000    0.000   0
 KS4      CONST_4  N1     C2     N3     C4         0.000    0.000   0
 KS4      CONST_5  NAC    C6     C5     CAT        0.000    0.000   0
 KS4      CONST_6  C6     C5     C4     NAX      180.000    0.000   0
 KS4      CONST_7  C5     C4     N3     C2         0.000    0.000   0
 KS4      CONST_8  C5     C4     NAX    CAW      180.000    0.000   0
 KS4      CONST_9  C4     NAX    NAM    CAT        0.000    0.000   0
 KS4      var_1    C4     NAX    CAW    CAI     -120.222   20.000   1
 KS4      var_2    NAX    CAW    CAJ    CAH      140.020   20.000   3
 KS4      var_3    CAW    CAJ    CAH    CAI      -25.399   20.000   3
 KS4      var_4    NAX    CAW    CAI    CAH     -139.970   20.000   3
 KS4      var_5    CAW    CAI    CAH    CAJ       25.400   20.000   3
 KS4      CONST_10 C6     C5     CAT    CAP        0.000    0.000   0
 KS4      CONST_11 C5     CAT    NAM    NAX        0.000    0.000   0
 KS4      var_6    C5     CAT    CAP    CAD     -135.609   20.000   1
 KS4      CONST_12 CAT    CAP    CAG    CAS      180.000    0.000   0
 KS4      CONST_13 CAT    CAP    CAD    CAE      180.000    0.000   0
 KS4      CONST_14 CAP    CAD    CAE    CAR        0.000    0.000   0
 KS4      CONST_15 CAD    CAE    CAR    CAS        0.000    0.000   0
 KS4      var_7    CAE    CAR    OAN    CAA       -0.022   20.000   1
 KS4      var_8    CAR    OAN    CAA    HAA       60.014   20.000   1
 KS4      CONST_16 CAE    CAR    CAS    OAO      180.000    0.000   0
 KS4      CONST_17 CAR    CAS    CAG    CAP        0.000    0.000   0
 KS4      var_9    CAR    CAS    OAO    CAB     -179.921   20.000   1
 KS4      var_10   CAS    OAO    CAB    HAB      -60.020   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
 KS4      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
 KS4      plan-1    NAX       0.020
 KS4      plan-1    CAW       0.020
 KS4      plan-1    NAM       0.020
 KS4      plan-1    C4        0.020
 KS4      plan-1    CAT       0.020
 KS4      plan-1    N3        0.020
 KS4      plan-1    C5        0.020
 KS4      plan-1    C2        0.020
 KS4      plan-1    N1        0.020
 KS4      plan-1    C6        0.020
 KS4      plan-1    H2        0.020
 KS4      plan-1    NAC       0.020
 KS4      plan-1    CAP       0.020
 KS4      plan-1    HNAC      0.020
 KS4      plan-1    HNAA      0.020
 KS4      plan-2    NAC       0.020
 KS4      plan-2    C6        0.020
 KS4      plan-2    HNAC      0.020
 KS4      plan-2    HNAA      0.020
 KS4      plan-3    CAP       0.020
 KS4      plan-3    CAT       0.020
 KS4      plan-3    CAG       0.020
 KS4      plan-3    CAD       0.020
 KS4      plan-3    CAE       0.020
 KS4      plan-3    CAR       0.020
 KS4      plan-3    CAS       0.020
 KS4      plan-3    HAG       0.020
 KS4      plan-3    HAD       0.020
 KS4      plan-3    HAE       0.020
 KS4      plan-3    OAN       0.020
 KS4      plan-3    OAO       0.020
# ------------------------------------------------------
