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
OCQ      OCQ '(3S)-3-[(2S)-2-AMINO-4-HYDROXY-3-OXO' non-polymer        27  13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OCQ
#
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
 OCQ           O      O    O         0.000      0.000    0.000    0.000
 OCQ           C      C    C         0.000     -0.724    0.476    0.841
 OCQ           CMK    C    CH2       0.000     -0.217    1.580    1.733
 OCQ           HMK1   H    H         0.000     -0.268    1.257    2.775
 OCQ           HMK2   H    H         0.000     -0.836    2.469    1.598
 OCQ           OMP    O    OH1       0.000      1.138    1.884    1.393
 OCQ           HMP    H    H         0.000      1.462    2.592    1.966
 OCQ           CA     C    CH1       0.000     -2.134   -0.031    0.998
 OCQ           HA     H    H         0.000     -2.385   -0.092    2.066
 OCQ           N      N    NH2       0.000     -2.244   -1.366    0.393
 OCQ           HN2    H    H         0.000     -2.517   -2.162    0.957
 OCQ           HN1    H    H         0.000     -2.047   -1.499   -0.592
 OCQ           CB     C    CH2       0.000     -3.102    0.925    0.300
 OCQ           HB1    H    H         0.000     -2.909    0.917   -0.774
 OCQ           HB2    H    H         0.000     -2.956    1.936    0.688
 OCQ           CG     C    CH1       0.000     -4.541    0.479    0.565
 OCQ           HG     H    H         0.000     -4.733    0.415    1.645
 OCQ           CD2    C    C         0.000     -4.812   -0.853   -0.101
 OCQ           OAD    O    O         0.000     -4.446   -1.929    0.322
 OCQ           CD1    C    CH2       0.000     -5.538    1.450   -0.106
 OCQ           HD11   H    H         0.000     -5.117    2.443   -0.280
 OCQ           HD12   H    H         0.000     -6.478    1.545    0.441
 OCQ           CAE    C    CH2       0.000     -5.796    0.754   -1.460
 OCQ           HAE1   H    H         0.000     -5.128    1.132   -2.236
 OCQ           HAE2   H    H         0.000     -6.833    0.879   -1.781
 OCQ           NAH    N    NH1       0.000     -5.523   -0.670   -1.227
 OCQ           HAH    H    H         0.000     -5.830   -1.416   -1.835
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
 OCQ      O      n/a    C      START
 OCQ      C      O      CA     .
 OCQ      CMK    C      OMP    .
 OCQ      HMK1   CMK    .      .
 OCQ      HMK2   CMK    .      .
 OCQ      OMP    CMK    HMP    .
 OCQ      HMP    OMP    .      .
 OCQ      CA     C      CB     .
 OCQ      HA     CA     .      .
 OCQ      N      CA     HN1    .
 OCQ      HN2    N      .      .
 OCQ      HN1    N      .      .
 OCQ      CB     CA     CG     .
 OCQ      HB1    CB     .      .
 OCQ      HB2    CB     .      .
 OCQ      CG     CB     CD1    .
 OCQ      HG     CG     .      .
 OCQ      CD2    CG     OAD    .
 OCQ      OAD    CD2    .      .
 OCQ      CD1    CG     CAE    .
 OCQ      HD11   CD1    .      .
 OCQ      HD12   CD1    .      .
 OCQ      CAE    CD1    NAH    .
 OCQ      HAE1   CAE    .      .
 OCQ      HAE2   CAE    .      .
 OCQ      NAH    CAE    HAH    .
 OCQ      HAH    NAH    .      END
 OCQ      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
 OCQ      OAD    CD2       double      1.220    0.020
 OCQ      CD2    CG        single      1.500    0.020
 OCQ      CD2    NAH       single      1.330    0.020
 OCQ      HAH    NAH       single      1.010    0.020
 OCQ      NAH    CAE       single      1.450    0.020
 OCQ      HAE1   CAE       single      1.092    0.020
 OCQ      HAE2   CAE       single      1.092    0.020
 OCQ      CAE    CD1       single      1.524    0.020
 OCQ      CD1    CG        single      1.524    0.020
 OCQ      HD11   CD1       single      1.092    0.020
 OCQ      HD12   CD1       single      1.092    0.020
 OCQ      CG     CB        single      1.524    0.020
 OCQ      HG     CG        single      1.099    0.020
 OCQ      CB     CA        single      1.524    0.020
 OCQ      HB1    CB        single      1.092    0.020
 OCQ      HB2    CB        single      1.092    0.020
 OCQ      CA     C         single      1.500    0.020
 OCQ      HA     CA        single      1.099    0.020
 OCQ      N      CA        single      1.450    0.020
 OCQ      HN1    N         single      1.010    0.020
 OCQ      HN2    N         single      1.010    0.020
 OCQ      CMK    C         single      1.510    0.020
 OCQ      C      O         double      1.220    0.020
 OCQ      OMP    CMK       single      1.432    0.020
 OCQ      HMK1   CMK       single      1.092    0.020
 OCQ      HMK2   CMK       single      1.092    0.020
 OCQ      HMP    OMP       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
 OCQ      O      C      CMK     120.500    3.000
 OCQ      O      C      CA      120.500    3.000
 OCQ      CMK    C      CA      120.000    3.000
 OCQ      C      CMK    HMK1    109.470    3.000
 OCQ      C      CMK    HMK2    109.470    3.000
 OCQ      C      CMK    OMP     109.500    3.000
 OCQ      HMK1   CMK    HMK2    107.900    3.000
 OCQ      HMK1   CMK    OMP     109.470    3.000
 OCQ      HMK2   CMK    OMP     109.470    3.000
 OCQ      CMK    OMP    HMP     109.470    3.000
 OCQ      C      CA     HA      108.810    3.000
 OCQ      C      CA     N       109.470    3.000
 OCQ      C      CA     CB      109.470    3.000
 OCQ      HA     CA     N       109.470    3.000
 OCQ      HA     CA     CB      108.340    3.000
 OCQ      N      CA     CB      109.470    3.000
 OCQ      CA     N      HN2     120.000    3.000
 OCQ      CA     N      HN1     120.000    3.000
 OCQ      HN2    N      HN1     120.000    3.000
 OCQ      CA     CB     HB1     109.470    3.000
 OCQ      CA     CB     HB2     109.470    3.000
 OCQ      CA     CB     CG      111.000    3.000
 OCQ      HB1    CB     HB2     107.900    3.000
 OCQ      HB1    CB     CG      109.470    3.000
 OCQ      HB2    CB     CG      109.470    3.000
 OCQ      CB     CG     HG      108.340    3.000
 OCQ      CB     CG     CD2     109.470    3.000
 OCQ      CB     CG     CD1     109.470    3.000
 OCQ      HG     CG     CD2     108.810    3.000
 OCQ      HG     CG     CD1     108.340    3.000
 OCQ      CD2    CG     CD1     109.470    3.000
 OCQ      CG     CD2    OAD     120.500    3.000
 OCQ      CG     CD2    NAH     116.500    3.000
 OCQ      OAD    CD2    NAH     123.000    3.000
 OCQ      CG     CD1    HD11    109.470    3.000
 OCQ      CG     CD1    HD12    109.470    3.000
 OCQ      CG     CD1    CAE     111.000    3.000
 OCQ      HD11   CD1    HD12    107.900    3.000
 OCQ      HD11   CD1    CAE     109.470    3.000
 OCQ      HD12   CD1    CAE     109.470    3.000
 OCQ      CD1    CAE    HAE1    109.470    3.000
 OCQ      CD1    CAE    HAE2    109.470    3.000
 OCQ      CD1    CAE    NAH     112.000    3.000
 OCQ      HAE1   CAE    HAE2    107.900    3.000
 OCQ      HAE1   CAE    NAH     109.470    3.000
 OCQ      HAE2   CAE    NAH     109.470    3.000
 OCQ      CAE    NAH    HAH     118.500    3.000
 OCQ      CAE    NAH    CD2     121.500    3.000
 OCQ      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
 OCQ      var_1    O      C      CMK    OMP       -0.035   20.000   3
 OCQ      var_2    C      CMK    OMP    HMP     -179.966   20.000   1
 OCQ      var_3    O      C      CA     CB       -99.956   20.000   3
 OCQ      var_4    C      CA     N      HN1      -59.994   20.000   1
 OCQ      var_5    C      CA     CB     CG      -175.001   20.000   3
 OCQ      var_6    CA     CB     CG     CD1      178.753   20.000   3
 OCQ      var_7    CB     CG     CD2    OAD       90.000   20.000   3
 OCQ      CONST_1  CG     CD2    NAH    CAE        0.000    0.000   0
 OCQ      var_8    CB     CG     CD1    CAE       90.000   20.000   3
 OCQ      var_9    CG     CD1    CAE    NAH       30.000   20.000   3
 OCQ      var_10   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
 OCQ      chir_01  CG     CD2    CD1    CB        positiv
 OCQ      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
 OCQ      plan-1    CD2       0.020
 OCQ      plan-1    OAD       0.020
 OCQ      plan-1    NAH       0.020
 OCQ      plan-1    CG        0.020
 OCQ      plan-1    HAH       0.020
 OCQ      plan-2    NAH       0.020
 OCQ      plan-2    CD2       0.020
 OCQ      plan-2    CAE       0.020
 OCQ      plan-2    HAH       0.020
 OCQ      plan-3    N         0.020
 OCQ      plan-3    CA        0.020
 OCQ      plan-3    HN1       0.020
 OCQ      plan-3    HN2       0.020
 OCQ      plan-4    C         0.020
 OCQ      plan-4    CA        0.020
 OCQ      plan-4    O         0.020
 OCQ      plan-4    CMK       0.020
# ------------------------------------------------------
