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
3YP      3YP '3-CYCLOPENTYL-N-HYDROXYPROPANAMIDE  ' non-polymer        26  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3YP
#
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
 3YP           OAA    O    O         0.000      0.000    0.000    0.000
 3YP           CAJ    C    C         0.000     -0.513    0.979   -0.499
 3YP           NAI    N    NH1       0.000      0.245    2.043   -0.831
 3YP           HAI    H    H         0.000     -0.183    2.858   -1.246
 3YP           OAB    O    OH1       0.000      1.641    2.017   -0.598
 3YP           HAB    H    H         0.000      2.193    2.781   -0.834
 3YP           CAE    C    CH2       0.000     -2.000    1.007   -0.748
 3YP           HAE1   H    H         0.000     -2.188    1.143   -1.815
 3YP           HAE2   H    H         0.000     -2.446    1.834   -0.192
 3YP           CAH    C    CH2       0.000     -2.618   -0.313   -0.284
 3YP           HAH1   H    H         0.000     -2.429   -0.449    0.782
 3YP           HAH2   H    H         0.000     -2.170   -1.140   -0.840
 3YP           CAK    C    CH1       0.000     -4.127   -0.287   -0.537
 3YP           HAK    H    H         0.000     -4.328   -0.037   -1.588
 3YP           CAF    C    CH2       0.000     -4.744   -1.653   -0.192
 3YP           HAF2   H    H         0.000     -3.979   -2.348    0.160
 3YP           HAF1   H    H         0.000     -5.251   -2.081   -1.060
 3YP           CAG    C    CH2       0.000     -4.800    0.747    0.390
 3YP           HAG1   H    H         0.000     -4.986    1.695   -0.120
 3YP           HAG2   H    H         0.000     -4.213    0.931    1.293
 3YP           CAD    C    CH2       0.000     -6.149    0.092    0.775
 3YP           HAD1   H    H         0.000     -6.906    0.196   -0.006
 3YP           HAD2   H    H         0.000     -6.547    0.469    1.719
 3YP           CAC    C    CH2       0.000     -5.770   -1.402    0.933
 3YP           HAC2   H    H         0.000     -6.631   -2.059    0.796
 3YP           HAC1   H    H         0.000     -5.308   -1.607    1.901
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
 3YP      OAA    n/a    CAJ    START
 3YP      CAJ    OAA    CAE    .
 3YP      NAI    CAJ    OAB    .
 3YP      HAI    NAI    .      .
 3YP      OAB    NAI    HAB    .
 3YP      HAB    OAB    .      .
 3YP      CAE    CAJ    CAH    .
 3YP      HAE1   CAE    .      .
 3YP      HAE2   CAE    .      .
 3YP      CAH    CAE    CAK    .
 3YP      HAH1   CAH    .      .
 3YP      HAH2   CAH    .      .
 3YP      CAK    CAH    CAG    .
 3YP      HAK    CAK    .      .
 3YP      CAF    CAK    HAF1   .
 3YP      HAF2   CAF    .      .
 3YP      HAF1   CAF    .      .
 3YP      CAG    CAK    CAD    .
 3YP      HAG1   CAG    .      .
 3YP      HAG2   CAG    .      .
 3YP      CAD    CAG    CAC    .
 3YP      HAD1   CAD    .      .
 3YP      HAD2   CAD    .      .
 3YP      CAC    CAD    HAC1   .
 3YP      HAC2   CAC    .      .
 3YP      HAC1   CAC    .      END
 3YP      CAF    CAC    .    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
 3YP      CAF    CAC       single      1.524    0.020
 3YP      CAF    CAK       single      1.524    0.020
 3YP      HAF1   CAF       single      1.092    0.020
 3YP      HAF2   CAF       single      1.092    0.020
 3YP      CAC    CAD       single      1.524    0.020
 3YP      HAC1   CAC       single      1.092    0.020
 3YP      HAC2   CAC       single      1.092    0.020
 3YP      CAD    CAG       single      1.524    0.020
 3YP      HAD1   CAD       single      1.092    0.020
 3YP      HAD2   CAD       single      1.092    0.020
 3YP      CAG    CAK       single      1.524    0.020
 3YP      HAG1   CAG       single      1.092    0.020
 3YP      HAG2   CAG       single      1.092    0.020
 3YP      CAK    CAH       single      1.524    0.020
 3YP      HAK    CAK       single      1.099    0.020
 3YP      CAH    CAE       single      1.524    0.020
 3YP      HAH1   CAH       single      1.092    0.020
 3YP      HAH2   CAH       single      1.092    0.020
 3YP      CAE    CAJ       single      1.510    0.020
 3YP      HAE1   CAE       single      1.092    0.020
 3YP      HAE2   CAE       single      1.092    0.020
 3YP      CAJ    OAA       double      1.220    0.020
 3YP      NAI    CAJ       single      1.330    0.020
 3YP      OAB    NAI       single      1.392    0.020
 3YP      HAI    NAI       single      1.010    0.020
 3YP      HAB    OAB       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
 3YP      OAA    CAJ    NAI     123.000    3.000
 3YP      OAA    CAJ    CAE     120.500    3.000
 3YP      NAI    CAJ    CAE     116.500    3.000
 3YP      CAJ    NAI    HAI     120.000    3.000
 3YP      CAJ    NAI    OAB     120.000    3.000
 3YP      HAI    NAI    OAB     120.200    3.000
 3YP      NAI    OAB    HAB     120.000    3.000
 3YP      CAJ    CAE    HAE1    109.470    3.000
 3YP      CAJ    CAE    HAE2    109.470    3.000
 3YP      CAJ    CAE    CAH     109.470    3.000
 3YP      HAE1   CAE    HAE2    107.900    3.000
 3YP      HAE1   CAE    CAH     109.470    3.000
 3YP      HAE2   CAE    CAH     109.470    3.000
 3YP      CAE    CAH    HAH1    109.470    3.000
 3YP      CAE    CAH    HAH2    109.470    3.000
 3YP      CAE    CAH    CAK     111.000    3.000
 3YP      HAH1   CAH    HAH2    107.900    3.000
 3YP      HAH1   CAH    CAK     109.470    3.000
 3YP      HAH2   CAH    CAK     109.470    3.000
 3YP      CAH    CAK    HAK     108.340    3.000
 3YP      CAH    CAK    CAF     109.470    3.000
 3YP      CAH    CAK    CAG     109.470    3.000
 3YP      HAK    CAK    CAF     108.340    3.000
 3YP      HAK    CAK    CAG     108.340    3.000
 3YP      CAF    CAK    CAG     109.470    3.000
 3YP      CAK    CAF    HAF2    109.470    3.000
 3YP      CAK    CAF    HAF1    109.470    3.000
 3YP      CAK    CAF    CAC     111.000    3.000
 3YP      HAF2   CAF    HAF1    107.900    3.000
 3YP      HAF2   CAF    CAC     109.470    3.000
 3YP      HAF1   CAF    CAC     109.470    3.000
 3YP      CAK    CAG    HAG1    109.470    3.000
 3YP      CAK    CAG    HAG2    109.470    3.000
 3YP      CAK    CAG    CAD     111.000    3.000
 3YP      HAG1   CAG    HAG2    107.900    3.000
 3YP      HAG1   CAG    CAD     109.470    3.000
 3YP      HAG2   CAG    CAD     109.470    3.000
 3YP      CAG    CAD    HAD1    109.470    3.000
 3YP      CAG    CAD    HAD2    109.470    3.000
 3YP      CAG    CAD    CAC     111.000    3.000
 3YP      HAD1   CAD    HAD2    107.900    3.000
 3YP      HAD1   CAD    CAC     109.470    3.000
 3YP      HAD2   CAD    CAC     109.470    3.000
 3YP      CAD    CAC    HAC2    109.470    3.000
 3YP      CAD    CAC    HAC1    109.470    3.000
 3YP      CAD    CAC    CAF     111.000    3.000
 3YP      HAC2   CAC    HAC1    107.900    3.000
 3YP      HAC2   CAC    CAF     109.470    3.000
 3YP      HAC1   CAC    CAF     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
 3YP      CONST_1  OAA    CAJ    NAI    OAB        0.000    0.000   0
 3YP      var_1    CAJ    NAI    OAB    HAB     -179.974   20.000   1
 3YP      var_2    OAA    CAJ    CAE    CAH       -0.045   20.000   3
 3YP      var_3    CAJ    CAE    CAH    CAK     -179.979   20.000   3
 3YP      var_4    CAE    CAH    CAK    CAG      -67.818   20.000   3
 3YP      var_5    CAH    CAK    CAF    CAC      120.000   20.000   3
 3YP      var_6    CAK    CAF    CAC    CAD       30.000   20.000   3
 3YP      var_7    CAH    CAK    CAG    CAD     -150.000   20.000   3
 3YP      var_8    CAK    CAG    CAD    CAC       30.000   20.000   3
 3YP      var_9    CAG    CAD    CAC    CAF      -30.000   20.000   3
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
 3YP      chir_01  CAK    CAF    CAG    CAH       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
 3YP      plan-1    CAJ       0.020
 3YP      plan-1    CAE       0.020
 3YP      plan-1    OAA       0.020
 3YP      plan-1    NAI       0.020
 3YP      plan-1    HAI       0.020
 3YP      plan-2    NAI       0.020
 3YP      plan-2    CAJ       0.020
 3YP      plan-2    OAB       0.020
 3YP      plan-2    HAI       0.020
# ------------------------------------------------------
