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
KCQ      KCQ '(3S)-3-[(2S)-2-AMINO-3-OXOBUTYL]PYRR' non-polymer        26  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KCQ
#
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
 KCQ           O      O    O         0.000      0.000    0.000    0.000
 KCQ           C      C    C         0.000     -0.693    0.534    0.833
 KCQ           CMK    C    CH3       0.000     -0.144    1.677    1.647
 KCQ           HMK3   H    H         0.000      0.704    1.350    2.192
 KCQ           HMK2   H    H         0.000      0.136    2.470    1.002
 KCQ           HMK1   H    H         0.000     -0.886    2.019    2.322
 KCQ           CA     C    CH1       0.000     -2.105    0.059    1.057
 KCQ           HA     H    H         0.000     -2.326    0.062    2.133
 KCQ           N      N    NH2       0.000     -2.250   -1.306    0.532
 KCQ           HN2    H    H         0.000     -2.518   -2.065    1.148
 KCQ           HN1    H    H         0.000     -2.085   -1.497   -0.449
 KCQ           CB     C    CH2       0.000     -3.079    0.990    0.333
 KCQ           HB1    H    H         0.000     -2.917    0.920   -0.744
 KCQ           HB2    H    H         0.000     -2.908    2.019    0.659
 KCQ           CG     C    CH1       0.000     -4.516    0.581    0.664
 KCQ           HG     H    H         0.000     -4.676    0.581    1.751
 KCQ           CD2    C    C         0.000     -4.825   -0.780    0.081
 KCQ           OAD    O    O         0.000     -4.463   -1.836    0.554
 KCQ           CD1    C    CH2       0.000     -5.517    1.529   -0.033
 KCQ           HD11   H    H         0.000     -5.087    2.504   -0.274
 KCQ           HD12   H    H         0.000     -6.439    1.670    0.535
 KCQ           CAE    C    CH2       0.000     -5.825    0.763   -1.338
 KCQ           HAE1   H    H         0.000     -5.173    1.085   -2.153
 KCQ           HAE2   H    H         0.000     -6.868    0.887   -1.637
 KCQ           NAH    N    NH1       0.000     -5.566   -0.649   -1.033
 KCQ           HAH    H    H         0.000     -5.901   -1.423   -1.588
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
 KCQ      O      n/a    C      START
 KCQ      C      O      CA     .
 KCQ      CMK    C      HMK1   .
 KCQ      HMK3   CMK    .      .
 KCQ      HMK2   CMK    .      .
 KCQ      HMK1   CMK    .      .
 KCQ      CA     C      CB     .
 KCQ      HA     CA     .      .
 KCQ      N      CA     HN1    .
 KCQ      HN2    N      .      .
 KCQ      HN1    N      .      .
 KCQ      CB     CA     CG     .
 KCQ      HB1    CB     .      .
 KCQ      HB2    CB     .      .
 KCQ      CG     CB     CD1    .
 KCQ      HG     CG     .      .
 KCQ      CD2    CG     OAD    .
 KCQ      OAD    CD2    .      .
 KCQ      CD1    CG     CAE    .
 KCQ      HD11   CD1    .      .
 KCQ      HD12   CD1    .      .
 KCQ      CAE    CD1    NAH    .
 KCQ      HAE1   CAE    .      .
 KCQ      HAE2   CAE    .      .
 KCQ      NAH    CAE    HAH    .
 KCQ      HAH    NAH    .      END
 KCQ      CD2    NAH    .    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
 KCQ      OAD    CD2       double      1.220    0.020
 KCQ      CD2    CG        single      1.500    0.020
 KCQ      CD2    NAH       single      1.330    0.020
 KCQ      HAH    NAH       single      1.010    0.020
 KCQ      NAH    CAE       single      1.450    0.020
 KCQ      HAE1   CAE       single      1.092    0.020
 KCQ      HAE2   CAE       single      1.092    0.020
 KCQ      CAE    CD1       single      1.524    0.020
 KCQ      CD1    CG        single      1.524    0.020
 KCQ      HD11   CD1       single      1.092    0.020
 KCQ      HD12   CD1       single      1.092    0.020
 KCQ      CG     CB        single      1.524    0.020
 KCQ      HG     CG        single      1.099    0.020
 KCQ      CB     CA        single      1.524    0.020
 KCQ      HB1    CB        single      1.092    0.020
 KCQ      HB2    CB        single      1.092    0.020
 KCQ      N      CA        single      1.450    0.020
 KCQ      HA     CA        single      1.099    0.020
 KCQ      CA     C         single      1.500    0.020
 KCQ      HN1    N         single      1.010    0.020
 KCQ      HN2    N         single      1.010    0.020
 KCQ      C      O         double      1.220    0.020
 KCQ      CMK    C         single      1.500    0.020
 KCQ      HMK1   CMK       single      1.059    0.020
 KCQ      HMK2   CMK       single      1.059    0.020
 KCQ      HMK3   CMK       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
 KCQ      O      C      CMK     123.000    3.000
 KCQ      O      C      CA      120.500    3.000
 KCQ      CMK    C      CA      120.000    3.000
 KCQ      C      CMK    HMK3    109.470    3.000
 KCQ      C      CMK    HMK2    109.470    3.000
 KCQ      C      CMK    HMK1    109.470    3.000
 KCQ      HMK3   CMK    HMK2    109.470    3.000
 KCQ      HMK3   CMK    HMK1    109.470    3.000
 KCQ      HMK2   CMK    HMK1    109.470    3.000
 KCQ      C      CA     HA      108.810    3.000
 KCQ      C      CA     N       109.470    3.000
 KCQ      C      CA     CB      109.470    3.000
 KCQ      HA     CA     N       109.470    3.000
 KCQ      HA     CA     CB      108.340    3.000
 KCQ      N      CA     CB      109.470    3.000
 KCQ      CA     N      HN2     120.000    3.000
 KCQ      CA     N      HN1     120.000    3.000
 KCQ      HN2    N      HN1     120.000    3.000
 KCQ      CA     CB     HB1     109.470    3.000
 KCQ      CA     CB     HB2     109.470    3.000
 KCQ      CA     CB     CG      111.000    3.000
 KCQ      HB1    CB     HB2     107.900    3.000
 KCQ      HB1    CB     CG      109.470    3.000
 KCQ      HB2    CB     CG      109.470    3.000
 KCQ      CB     CG     HG      108.340    3.000
 KCQ      CB     CG     CD2     109.470    3.000
 KCQ      CB     CG     CD1     109.470    3.000
 KCQ      HG     CG     CD2     108.810    3.000
 KCQ      HG     CG     CD1     108.340    3.000
 KCQ      CD2    CG     CD1     109.470    3.000
 KCQ      CG     CD2    OAD     120.500    3.000
 KCQ      CG     CD2    NAH     116.500    3.000
 KCQ      OAD    CD2    NAH     123.000    3.000
 KCQ      CG     CD1    HD11    109.470    3.000
 KCQ      CG     CD1    HD12    109.470    3.000
 KCQ      CG     CD1    CAE     111.000    3.000
 KCQ      HD11   CD1    HD12    107.900    3.000
 KCQ      HD11   CD1    CAE     109.470    3.000
 KCQ      HD12   CD1    CAE     109.470    3.000
 KCQ      CD1    CAE    HAE1    109.470    3.000
 KCQ      CD1    CAE    HAE2    109.470    3.000
 KCQ      CD1    CAE    NAH     112.000    3.000
 KCQ      HAE1   CAE    HAE2    107.900    3.000
 KCQ      HAE1   CAE    NAH     109.470    3.000
 KCQ      HAE2   CAE    NAH     109.470    3.000
 KCQ      CAE    NAH    HAH     118.500    3.000
 KCQ      CAE    NAH    CD2     121.500    3.000
 KCQ      HAH    NAH    CD2     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
 KCQ      var_1    O      C      CMK    HMK1     179.998   20.000   1
 KCQ      var_2    O      C      CA     CB       -99.971   20.000   3
 KCQ      var_3    C      CA     N      HN1      -60.084   20.000   1
 KCQ      var_4    C      CA     CB     CG      -174.966   20.000   3
 KCQ      var_5    CA     CB     CG     CD1      178.767   20.000   3
 KCQ      var_6    CB     CG     CD2    OAD       90.000   20.000   3
 KCQ      CONST_1  CG     CD2    NAH    CAE        0.000    0.000   0
 KCQ      var_7    CB     CG     CD1    CAE       90.000   20.000   3
 KCQ      var_8    CG     CD1    CAE    NAH       30.000   20.000   3
 KCQ      var_9    CD1    CAE    NAH    CD2      -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
 KCQ      chir_01  CG     CD2    CD1    CB        positiv
 KCQ      chir_02  CA     CB     N      C         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
 KCQ      plan-1    CD2       0.020
 KCQ      plan-1    OAD       0.020
 KCQ      plan-1    NAH       0.020
 KCQ      plan-1    CG        0.020
 KCQ      plan-1    HAH       0.020
 KCQ      plan-2    NAH       0.020
 KCQ      plan-2    CD2       0.020
 KCQ      plan-2    CAE       0.020
 KCQ      plan-2    HAH       0.020
 KCQ      plan-3    N         0.020
 KCQ      plan-3    CA        0.020
 KCQ      plan-3    HN1       0.020
 KCQ      plan-3    HN2       0.020
 KCQ      plan-4    C         0.020
 KCQ      plan-4    CA        0.020
 KCQ      plan-4    O         0.020
 KCQ      plan-4    CMK       0.020
# ------------------------------------------------------
