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
KLS      KLS '1-METHYL-3-(N-PHENYLCARBAMIMIDOYL)UR' non-polymer        26  14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KLS
#
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
 KLS           OAJ    O    O         0.000      0.000    0.000    0.000
 KLS           CAK    C    C         0.000     -0.946   -0.752    0.130
 KLS           NAL    N    NH1       0.000     -0.739   -2.072    0.306
 KLS           HAL    H    H         0.000     -1.525   -2.697    0.415
 KLS           CAM    C    CH3       0.000      0.628   -2.600    0.340
 KLS           HAM3   H    H         0.000      1.115   -2.386   -0.577
 KLS           HAM2   H    H         0.000      1.165   -2.150    1.135
 KLS           HAM1   H    H         0.000      0.601   -3.650    0.485
 KLS           NAN    N    NH1       0.000     -2.203   -0.265    0.098
 KLS           HAN    H    H         0.000     -2.989   -0.890    0.206
 KLS           CAB    C    C         0.000     -2.416    1.087   -0.081
 KLS           NAA    N    N         0.000     -1.402    1.893   -0.220
 KLS           HAA    H    H         0.000     -1.536    2.837   -0.346
 KLS           NAC    N    NH1       0.000     -3.698    1.583   -0.113
 KLS           HAC    H    H         0.000     -3.853    2.581   -0.157
 KLS           CAD    C    CR6       0.000     -4.788    0.707   -0.085
 KLS           CAI    C    CR16      0.000     -4.754   -0.469   -0.822
 KLS           HAI    H    H         0.000     -3.885   -0.707   -1.423
 KLS           CAH    C    CR16      0.000     -5.829   -1.335   -0.788
 KLS           HAH    H    H         0.000     -5.799   -2.258   -1.356
 KLS           CAG    C    CR16      0.000     -6.945   -1.026   -0.030
 KLS           HAG    H    H         0.000     -7.789   -1.704   -0.008
 KLS           CAF    C    CR16      0.000     -6.983    0.148    0.700
 KLS           HAF    H    H         0.000     -7.857    0.388    1.293
 KLS           CAE    C    CR16      0.000     -5.909    1.015    0.674
 KLS           HAE    H    H         0.000     -5.941    1.934    1.246
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
 KLS      OAJ    n/a    CAK    START
 KLS      CAK    OAJ    NAN    .
 KLS      NAL    CAK    CAM    .
 KLS      HAL    NAL    .      .
 KLS      CAM    NAL    HAM1   .
 KLS      HAM3   CAM    .      .
 KLS      HAM2   CAM    .      .
 KLS      HAM1   CAM    .      .
 KLS      NAN    CAK    CAB    .
 KLS      HAN    NAN    .      .
 KLS      CAB    NAN    NAC    .
 KLS      NAA    CAB    HAA    .
 KLS      HAA    NAA    .      .
 KLS      NAC    CAB    CAD    .
 KLS      HAC    NAC    .      .
 KLS      CAD    NAC    CAI    .
 KLS      CAI    CAD    CAH    .
 KLS      HAI    CAI    .      .
 KLS      CAH    CAI    CAG    .
 KLS      HAH    CAH    .      .
 KLS      CAG    CAH    CAF    .
 KLS      HAG    CAG    .      .
 KLS      CAF    CAG    CAE    .
 KLS      HAF    CAF    .      .
 KLS      CAE    CAF    HAE    .
 KLS      HAE    CAE    .      END
 KLS      CAD    CAE    .    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
 KLS      CAM    NAL       single      1.450    0.020
 KLS      NAL    CAK       single      1.330    0.020
 KLS      CAK    OAJ       double      1.220    0.020
 KLS      NAN    CAK       single      1.330    0.020
 KLS      CAB    NAN       single      1.330    0.020
 KLS      NAA    CAB       double      1.260    0.020
 KLS      NAC    CAB       single      1.330    0.020
 KLS      CAD    NAC       single      1.350    0.020
 KLS      CAD    CAE       single      1.390    0.020
 KLS      CAI    CAD       double      1.390    0.020
 KLS      CAE    CAF       double      1.390    0.020
 KLS      CAF    CAG       single      1.390    0.020
 KLS      CAG    CAH       double      1.390    0.020
 KLS      CAH    CAI       single      1.390    0.020
 KLS      HAM1   CAM       single      1.059    0.020
 KLS      HAM2   CAM       single      1.059    0.020
 KLS      HAM3   CAM       single      1.059    0.020
 KLS      HAL    NAL       single      1.010    0.020
 KLS      HAN    NAN       single      1.010    0.020
 KLS      HAA    NAA       single      0.954    0.020
 KLS      HAC    NAC       single      1.010    0.020
 KLS      HAE    CAE       single      1.083    0.020
 KLS      HAI    CAI       single      1.083    0.020
 KLS      HAF    CAF       single      1.083    0.020
 KLS      HAG    CAG       single      1.083    0.020
 KLS      HAH    CAH       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
 KLS      OAJ    CAK    NAL     123.000    3.000
 KLS      OAJ    CAK    NAN     123.000    3.000
 KLS      NAL    CAK    NAN     120.000    3.000
 KLS      CAK    NAL    HAL     120.000    3.000
 KLS      CAK    NAL    CAM     121.500    3.000
 KLS      HAL    NAL    CAM     118.500    3.000
 KLS      NAL    CAM    HAM3    109.470    3.000
 KLS      NAL    CAM    HAM2    109.470    3.000
 KLS      NAL    CAM    HAM1    109.470    3.000
 KLS      HAM3   CAM    HAM2    109.470    3.000
 KLS      HAM3   CAM    HAM1    109.470    3.000
 KLS      HAM2   CAM    HAM1    109.470    3.000
 KLS      CAK    NAN    HAN     120.000    3.000
 KLS      CAK    NAN    CAB     120.000    3.000
 KLS      HAN    NAN    CAB     120.000    3.000
 KLS      NAN    CAB    NAA     120.000    3.000
 KLS      NAN    CAB    NAC     120.000    3.000
 KLS      NAA    CAB    NAC     120.000    3.000
 KLS      CAB    NAA    HAA     120.000    3.000
 KLS      CAB    NAC    HAC     120.000    3.000
 KLS      CAB    NAC    CAD     120.000    3.000
 KLS      HAC    NAC    CAD     120.000    3.000
 KLS      NAC    CAD    CAI     120.000    3.000
 KLS      NAC    CAD    CAE     120.000    3.000
 KLS      CAI    CAD    CAE     120.000    3.000
 KLS      CAD    CAI    HAI     120.000    3.000
 KLS      CAD    CAI    CAH     120.000    3.000
 KLS      HAI    CAI    CAH     120.000    3.000
 KLS      CAI    CAH    HAH     120.000    3.000
 KLS      CAI    CAH    CAG     120.000    3.000
 KLS      HAH    CAH    CAG     120.000    3.000
 KLS      CAH    CAG    HAG     120.000    3.000
 KLS      CAH    CAG    CAF     120.000    3.000
 KLS      HAG    CAG    CAF     120.000    3.000
 KLS      CAG    CAF    HAF     120.000    3.000
 KLS      CAG    CAF    CAE     120.000    3.000
 KLS      HAF    CAF    CAE     120.000    3.000
 KLS      CAF    CAE    HAE     120.000    3.000
 KLS      CAF    CAE    CAD     120.000    3.000
 KLS      HAE    CAE    CAD     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
 KLS      CONST_1  OAJ    CAK    NAL    CAM        0.000    0.000   0
 KLS      var_1    CAK    NAL    CAM    HAM1    -179.996   20.000   1
 KLS      CONST_2  OAJ    CAK    NAN    CAB        0.000    0.000   0
 KLS      CONST_3  CAK    NAN    CAB    NAC      180.000    0.000   0
 KLS      CONST_4  NAN    CAB    NAA    HAA      180.000    0.000   0
 KLS      CONST_5  NAN    CAB    NAC    CAD        0.000    0.000   0
 KLS      var_2    CAB    NAC    CAD    CAI      -40.885   20.000   1
 KLS      CONST_6  NAC    CAD    CAE    CAF      180.000    0.000   0
 KLS      CONST_7  NAC    CAD    CAI    CAH      180.000    0.000   0
 KLS      CONST_8  CAD    CAI    CAH    CAG        0.000    0.000   0
 KLS      CONST_9  CAI    CAH    CAG    CAF        0.000    0.000   0
 KLS      CONST_10 CAH    CAG    CAF    CAE        0.000    0.000   0
 KLS      CONST_11 CAG    CAF    CAE    CAD        0.000    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
 KLS      plan-1    NAL       0.020
 KLS      plan-1    CAM       0.020
 KLS      plan-1    CAK       0.020
 KLS      plan-1    HAL       0.020
 KLS      plan-2    CAK       0.020
 KLS      plan-2    NAL       0.020
 KLS      plan-2    OAJ       0.020
 KLS      plan-2    NAN       0.020
 KLS      plan-2    HAL       0.020
 KLS      plan-2    HAN       0.020
 KLS      plan-3    NAN       0.020
 KLS      plan-3    CAK       0.020
 KLS      plan-3    CAB       0.020
 KLS      plan-3    HAN       0.020
 KLS      plan-4    CAB       0.020
 KLS      plan-4    NAN       0.020
 KLS      plan-4    NAA       0.020
 KLS      plan-4    NAC       0.020
 KLS      plan-4    HAA       0.020
 KLS      plan-4    HAN       0.020
 KLS      plan-4    HAC       0.020
 KLS      plan-5    NAC       0.020
 KLS      plan-5    CAB       0.020
 KLS      plan-5    CAD       0.020
 KLS      plan-5    HAC       0.020
 KLS      plan-6    CAD       0.020
 KLS      plan-6    NAC       0.020
 KLS      plan-6    CAE       0.020
 KLS      plan-6    CAI       0.020
 KLS      plan-6    CAF       0.020
 KLS      plan-6    CAG       0.020
 KLS      plan-6    CAH       0.020
 KLS      plan-6    HAE       0.020
 KLS      plan-6    HAF       0.020
 KLS      plan-6    HAG       0.020
 KLS      plan-6    HAH       0.020
 KLS      plan-6    HAI       0.020
 KLS      plan-6    HAC       0.020
# ------------------------------------------------------
