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
KOR      KOR 'L-HOMOCYSTEINE-S-N-S-L-CYSTEINE     ' peptide            30  17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KOR
#
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
 KOR           N      N    NH2       0.000      0.000    0.000    0.000
 KOR           HN1    H    H         0.000      0.732    0.265   -0.648
 KOR           HN2    H    H         0.000     -0.146    0.548    0.839
 KOR           CA     C    CH1       0.000     -0.840   -1.167   -0.274
 KOR           HA     H    H         0.000     -0.645   -1.947    0.475
 KOR           CB     C    CH2       0.000     -2.315   -0.774   -0.232
 KOR           HB3    H    H         0.000     -2.485    0.003   -0.980
 KOR           HB2    H    H         0.000     -2.536   -0.376    0.761
 KOR           SAE    S    S3        0.000     -3.395   -2.188   -0.571
 KOR           OAA    O    O         0.000     -3.179   -3.192    0.525
 KOR           NAF    N    NH1       0.000     -4.792   -1.292   -0.417
 KOR           HNAF   H    H         0.000     -4.824   -0.288   -0.312
 KOR           SAG    S    S2        0.000     -6.119   -2.279   -0.460
 KOR           CAH    C    CH2       0.000     -7.374   -1.077    0.071
 KOR           HAH3   H    H         0.000     -7.393   -0.247   -0.638
 KOR           HAH2   H    H         0.000     -7.110   -0.702    1.062
 KOR           CAI    C    CH2       0.000     -8.754   -1.737    0.124
 KOR           HAI3   H    H         0.000     -8.690   -2.569    0.828
 KOR           HAI2   H    H         0.000     -8.969   -2.123   -0.875
 KOR           CAJ    C    CH1       0.000     -9.875   -0.782    0.558
 KOR           HAJ    H    H         0.000    -10.788   -1.387    0.651
 KOR           NAK    N    NH2       0.000    -10.139    0.218   -0.444
 KOR           HAK2   H    H         0.000     -9.558    0.269   -1.267
 KOR           HAK1   H    H         0.000    -10.904    0.863   -0.320
 KOR           CAN    C    C         0.000     -9.611   -0.174    1.928
 KOR           OAO    O    OC       -0.500     -9.432   -1.010    2.841
 KOR           OAQ    O    OC       -0.500     -9.528    1.058    2.125
 KOR           C      C    C         0.000     -0.441   -1.669   -1.647
 KOR           O      O    OC       -0.500     -0.069   -0.956   -2.605
 KOR           OXT    O    OC       -0.500     -0.554   -2.913   -1.717
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
 KOR      N      n/a    CA     START
 KOR      HN1    N      .      .
 KOR      HN2    N      .      .
 KOR      CA     N      C      .
 KOR      HA     CA     .      .
 KOR      CB     CA     SAE    .
 KOR      HB3    CB     .      .
 KOR      HB2    CB     .      .
 KOR      SAE    CB     NAF    .
 KOR      OAA    SAE    .      .
 KOR      NAF    SAE    SAG    .
 KOR      HNAF   NAF    .      .
 KOR      SAG    NAF    CAH    .
 KOR      CAH    SAG    CAI    .
 KOR      HAH3   CAH    .      .
 KOR      HAH2   CAH    .      .
 KOR      CAI    CAH    CAJ    .
 KOR      HAI3   CAI    .      .
 KOR      HAI2   CAI    .      .
 KOR      CAJ    CAI    CAN    .
 KOR      HAJ    CAJ    .      .
 KOR      NAK    CAJ    HAK1   .
 KOR      HAK2   NAK    .      .
 KOR      HAK1   NAK    .      .
 KOR      CAN    CAJ    OAQ    .
 KOR      OAO    CAN    .      .
 KOR      OAQ    CAN    .      .
 KOR      C      CA     .      END
 KOR      O      C      .      .
 KOR      OXT    C      .      .
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
 KOR      OAO    CAN       deloc       1.250    0.020
 KOR      OAQ    CAN       deloc       1.250    0.020
 KOR      CAN    CAJ       single      1.500    0.020
 KOR      NAK    CAJ       single      1.450    0.020
 KOR      CAJ    CAI       single      1.524    0.020
 KOR      HAJ    CAJ       single      1.099    0.020
 KOR      CAI    CAH       single      1.524    0.020
 KOR      HAI3   CAI       single      1.092    0.020
 KOR      HAI2   CAI       single      1.092    0.020
 KOR      O      C         deloc       1.250    0.020
 KOR      OXT    C         deloc       1.250    0.020
 KOR      C      CA        single      1.500    0.020
 KOR      CA     N         single      1.450    0.020
 KOR      OAA    SAE       double      1.480    0.020
 KOR      CAH    SAG       single      1.762    0.020
 KOR      HAH3   CAH       single      1.092    0.020
 KOR      HAH2   CAH       single      1.092    0.020
 KOR      SAG    NAF       single      1.700    0.020
 KOR      NAF    SAE       single      1.645    0.020
 KOR      SAE    CB        single      1.707    0.020
 KOR      CB     CA        single      1.524    0.020
 KOR      HB3    CB        single      1.092    0.020
 KOR      HB2    CB        single      1.092    0.020
 KOR      HA     CA        single      1.099    0.020
 KOR      HAK1   NAK       single      1.010    0.020
 KOR      HAK2   NAK       single      1.010    0.020
 KOR      HN1    N         single      1.010    0.020
 KOR      HN2    N         single      1.010    0.020
 KOR      HNAF   NAF       single      1.010    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
 KOR      HN1    N      HN2     120.000    3.000
 KOR      HN1    N      CA      120.000    3.000
 KOR      HN2    N      CA      120.000    3.000
 KOR      N      CA     HA      109.470    3.000
 KOR      N      CA     CB      109.470    3.000
 KOR      N      CA     C       109.470    3.000
 KOR      HA     CA     CB      108.340    3.000
 KOR      HA     CA     C       108.810    3.000
 KOR      CB     CA     C       109.470    3.000
 KOR      CA     CB     HB3     109.470    3.000
 KOR      CA     CB     HB2     109.470    3.000
 KOR      CA     CB     SAE     109.500    3.000
 KOR      HB3    CB     HB2     107.900    3.000
 KOR      HB3    CB     SAE     109.500    3.000
 KOR      HB2    CB     SAE     109.500    3.000
 KOR      CB     SAE    OAA     107.432    3.000
 KOR      CB     SAE    NAF      93.613    3.000
 KOR      OAA    SAE    NAF     114.336    3.000
 KOR      SAE    NAF    HNAF    120.000    3.000
 KOR      SAE    NAF    SAG     120.000    3.000
 KOR      HNAF   NAF    SAG     120.000    3.000
 KOR      NAF    SAG    CAH      98.692    3.000
 KOR      SAG    CAH    HAH3    109.500    3.000
 KOR      SAG    CAH    HAH2    109.500    3.000
 KOR      SAG    CAH    CAI     109.500    3.000
 KOR      HAH3   CAH    HAH2    107.900    3.000
 KOR      HAH3   CAH    CAI     109.470    3.000
 KOR      HAH2   CAH    CAI     109.470    3.000
 KOR      CAH    CAI    HAI3    109.470    3.000
 KOR      CAH    CAI    HAI2    109.470    3.000
 KOR      CAH    CAI    CAJ     111.000    3.000
 KOR      HAI3   CAI    HAI2    107.900    3.000
 KOR      HAI3   CAI    CAJ     109.470    3.000
 KOR      HAI2   CAI    CAJ     109.470    3.000
 KOR      CAI    CAJ    HAJ     108.340    3.000
 KOR      CAI    CAJ    NAK     109.470    3.000
 KOR      CAI    CAJ    CAN     109.470    3.000
 KOR      HAJ    CAJ    NAK     109.470    3.000
 KOR      HAJ    CAJ    CAN     108.810    3.000
 KOR      NAK    CAJ    CAN     109.470    3.000
 KOR      CAJ    NAK    HAK2    120.000    3.000
 KOR      CAJ    NAK    HAK1    120.000    3.000
 KOR      HAK2   NAK    HAK1    120.000    3.000
 KOR      CAJ    CAN    OAO     118.500    3.000
 KOR      CAJ    CAN    OAQ     118.500    3.000
 KOR      OAO    CAN    OAQ     123.000    3.000
 KOR      CA     C      O       118.500    3.000
 KOR      CA     C      OXT     118.500    3.000
 KOR      O      C      OXT     123.000    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
 KOR      var_1    HN2    N      CA     C        175.000   20.000   1
 KOR      var_2    N      CA     CB     SAE      179.821   20.000   3
 KOR      var_3    CA     CB     SAE    NAF     -179.989   20.000   1
 KOR      var_4    CB     SAE    NAF    SAG     -172.371   20.000   1
 KOR      var_5    SAE    NAF    SAG    CAH      168.786   20.000   1
 KOR      var_6    NAF    SAG    CAH    CAI      179.988   20.000   1
 KOR      var_7    SAG    CAH    CAI    CAJ     -179.684   20.000   3
 KOR      var_8    CAH    CAI    CAJ    CAN      -58.145   20.000   3
 KOR      var_9    CAI    CAJ    NAK    HAK1     175.000   20.000   1
 KOR      var_10   CAI    CAJ    CAN    OAQ      121.306   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
 KOR      chir_01  CAJ    CAN    NAK    CAI       negativ
 KOR      chir_02  SAE    OAA    NAF    CB        negativ
 KOR      chir_03  CA     C      N      CB        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
 KOR      plan-1    CAN       0.020
 KOR      plan-1    OAO       0.020
 KOR      plan-1    OAQ       0.020
 KOR      plan-1    CAJ       0.020
 KOR      plan-2    NAK       0.020
 KOR      plan-2    CAJ       0.020
 KOR      plan-2    HAK1      0.020
 KOR      plan-2    HAK2      0.020
 KOR      plan-3    C         0.020
 KOR      plan-3    O         0.020
 KOR      plan-3    OXT       0.020
 KOR      plan-3    CA        0.020
 KOR      plan-4    N         0.020
 KOR      plan-4    CA        0.020
 KOR      plan-4    HN1       0.020
 KOR      plan-4    HN2       0.020
 KOR      plan-5    NAF       0.020
 KOR      plan-5    SAG       0.020
 KOR      plan-5    SAE       0.020
 KOR      plan-5    HNAF      0.020
# ------------------------------------------------------
