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
KPC      KPC '(2-[2-KETOPROPYLTHIO]ETHANESULFONATE' non-polymer        21  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KPC
#
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
 KPC           OAB    O    OS        0.000      0.000    0.000    0.000
 KPC           SAE    S    ST        0.000     -0.637   -1.083    0.662
 KPC           OAD    O    OS        0.000     -0.929   -2.306   -0.001
 KPC           OAL    O    OH1       0.000      0.396   -1.500    1.698
 KPC           HAL1   H    H         0.000      1.231   -1.836    1.391
 KPC           CAF    C    CH2       0.000     -2.034   -0.521    1.672
 KPC           HAF1   H    H         0.000     -1.713    0.311    2.303
 KPC           HAF2   H    H         0.000     -2.379   -1.342    2.303
 KPC           CAG    C    CH2       0.000     -3.173   -0.062    0.761
 KPC           HAG1   H    H         0.000     -3.490   -0.895    0.130
 KPC           HAG2   H    H         0.000     -2.824    0.759    0.130
 KPC           SAH    S    S2        0.000     -4.569    0.501    1.771
 KPC           CAI    C    CH2       0.000     -5.734    0.970    0.464
 KPC           HAI1   H    H         0.000     -5.956    0.099   -0.155
 KPC           HAI2   H    H         0.000     -5.290    1.752   -0.155
 KPC           CAJ    C    C         0.000     -7.007    1.483    1.087
 KPC           OAC    O    O         0.000     -7.116    1.527    2.288
 KPC           CAK    C    CH3       0.000     -8.144    1.941    0.211
 KPC           HAK3   H    H         0.000     -7.820    2.743   -0.402
 KPC           HAK2   H    H         0.000     -8.466    1.138   -0.402
 KPC           HAK1   H    H         0.000     -8.951    2.266    0.817
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
 KPC      OAB    n/a    SAE    START
 KPC      SAE    OAB    CAF    .
 KPC      OAD    SAE    .      .
 KPC      OAL    SAE    HAL1   .
 KPC      HAL1   OAL    .      .
 KPC      CAF    SAE    CAG    .
 KPC      HAF1   CAF    .      .
 KPC      HAF2   CAF    .      .
 KPC      CAG    CAF    SAH    .
 KPC      HAG1   CAG    .      .
 KPC      HAG2   CAG    .      .
 KPC      SAH    CAG    CAI    .
 KPC      CAI    SAH    CAJ    .
 KPC      HAI1   CAI    .      .
 KPC      HAI2   CAI    .      .
 KPC      CAJ    CAI    CAK    .
 KPC      OAC    CAJ    .      .
 KPC      CAK    CAJ    HAK1   .
 KPC      HAK3   CAK    .      .
 KPC      HAK2   CAK    .      .
 KPC      HAK1   CAK    .      END
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
 KPC      CAK    CAJ       single      1.500    0.020
 KPC      HAK1   CAK       single      1.059    0.020
 KPC      HAK2   CAK       single      1.059    0.020
 KPC      HAK3   CAK       single      1.059    0.020
 KPC      OAC    CAJ       double      1.220    0.020
 KPC      CAJ    CAI       single      1.510    0.020
 KPC      CAI    SAH       single      1.762    0.020
 KPC      HAI1   CAI       single      1.092    0.020
 KPC      HAI2   CAI       single      1.092    0.020
 KPC      SAH    CAG       single      1.762    0.020
 KPC      CAG    CAF       single      1.524    0.020
 KPC      HAG1   CAG       single      1.092    0.020
 KPC      HAG2   CAG       single      1.092    0.020
 KPC      CAF    SAE       single      1.662    0.020
 KPC      HAF1   CAF       single      1.092    0.020
 KPC      HAF2   CAF       single      1.092    0.020
 KPC      OAD    SAE       double      1.436    0.020
 KPC      OAL    SAE       single      1.635    0.020
 KPC      SAE    OAB       double      1.436    0.020
 KPC      HAL1   OAL       single      0.967    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
 KPC      OAB    SAE    OAD     109.500    3.000
 KPC      OAB    SAE    OAL     109.500    3.000
 KPC      OAB    SAE    CAF     109.500    3.000
 KPC      OAD    SAE    OAL     109.500    3.000
 KPC      OAD    SAE    CAF     109.500    3.000
 KPC      OAL    SAE    CAF     109.500    3.000
 KPC      SAE    OAL    HAL1    120.000    3.000
 KPC      SAE    CAF    HAF1    109.500    3.000
 KPC      SAE    CAF    HAF2    109.500    3.000
 KPC      SAE    CAF    CAG     109.500    3.000
 KPC      HAF1   CAF    HAF2    107.900    3.000
 KPC      HAF1   CAF    CAG     109.470    3.000
 KPC      HAF2   CAF    CAG     109.470    3.000
 KPC      CAF    CAG    HAG1    109.470    3.000
 KPC      CAF    CAG    HAG2    109.470    3.000
 KPC      CAF    CAG    SAH     109.500    3.000
 KPC      HAG1   CAG    HAG2    107.900    3.000
 KPC      HAG1   CAG    SAH     109.500    3.000
 KPC      HAG2   CAG    SAH     109.500    3.000
 KPC      CAG    SAH    CAI     100.030    3.000
 KPC      SAH    CAI    HAI1    109.500    3.000
 KPC      SAH    CAI    HAI2    109.500    3.000
 KPC      SAH    CAI    CAJ     109.500    3.000
 KPC      HAI1   CAI    HAI2    107.900    3.000
 KPC      HAI1   CAI    CAJ     109.470    3.000
 KPC      HAI2   CAI    CAJ     109.470    3.000
 KPC      CAI    CAJ    OAC     120.500    3.000
 KPC      CAI    CAJ    CAK     120.000    3.000
 KPC      OAC    CAJ    CAK     123.000    3.000
 KPC      CAJ    CAK    HAK3    109.470    3.000
 KPC      CAJ    CAK    HAK2    109.470    3.000
 KPC      CAJ    CAK    HAK1    109.470    3.000
 KPC      HAK3   CAK    HAK2    109.470    3.000
 KPC      HAK3   CAK    HAK1    109.470    3.000
 KPC      HAK2   CAK    HAK1    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
 KPC      var_1    OAB    SAE    OAL    HAL1     -63.813   20.000   1
 KPC      var_2    OAB    SAE    CAF    CAG       70.256   20.000   1
 KPC      var_3    SAE    CAF    CAG    SAH      180.000   20.000   3
 KPC      var_4    CAF    CAG    SAH    CAI      180.000   20.000   1
 KPC      var_5    CAG    SAH    CAI    CAJ      180.000   20.000   1
 KPC      var_6    SAH    CAI    CAJ    CAK      180.000   20.000   3
 KPC      var_7    CAI    CAJ    CAK    HAK1     180.000   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
 KPC      chir_01  SAE    CAF    OAD    OAL       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
 KPC      plan-1    CAJ       0.020
 KPC      plan-1    CAK       0.000
 KPC      plan-1    OAC       0.000
 KPC      plan-1    CAI       0.000
# ------------------------------------------------------
