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
HNC      HNC 'S-[(1S,2R)-2-hydroxy-1-(2-oxoethyl)h' peptide            40  18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HNC
#
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
 HNC           N      N    NH2       0.000      0.000    0.000    0.000
 HNC           HN1    H    H         0.000      0.619    0.731    0.331
 HNC           HN2    H    H         0.000     -0.314   -0.715    0.646
 HNC           CA     C    CH1       0.000     -0.437   -0.024   -1.402
 HNC           HA     H    H         0.000     -0.036   -0.920   -1.896
 HNC           CB     C    CH2       0.000     -1.966   -0.052   -1.460
 HNC           HB     H    H         0.000     -2.290   -0.069   -2.503
 HNC           HBA    H    H         0.000     -2.364    0.839   -0.971
 HNC           SG     S    S2        0.000     -2.577   -1.534   -0.611
 HNC           CAQ    C    CH1       0.000     -4.377   -1.318   -0.657
 HNC           HAQ    H    H         0.000     -4.698   -1.135   -1.692
 HNC           CAK    C    CH2       0.000     -5.056   -2.583   -0.129
 HNC           HAK    H    H         0.000     -6.134   -2.419   -0.070
 HNC           HAKA   H    H         0.000     -4.669   -2.815    0.866
 HNC           CAF    C    C1        0.000     -4.771   -3.732   -1.061
 HNC           HAF    H    H         0.000     -5.010   -3.648   -2.108
 HNC           OAC    O    O         0.000     -4.275   -4.747   -0.634
 HNC           CAP    C    CH1       0.000     -4.771   -0.125    0.217
 HNC           HAP    H    H         0.000     -4.283    0.784   -0.163
 HNC           OAE    O    OH1       0.000     -4.353   -0.363    1.563
 HNC           HOAE   H    H         0.000     -4.783   -1.163    1.896
 HNC           CAL    C    CH2       0.000     -6.289    0.057    0.178
 HNC           HAL    H    H         0.000     -6.771   -0.810    0.636
 HNC           HALA   H    H         0.000     -6.618    0.148   -0.859
 HNC           CAJ    C    CH2       0.000     -6.671    1.322    0.949
 HNC           HAJ    H    H         0.000     -6.188    2.187    0.490
 HNC           HAJA   H    H         0.000     -6.341    1.229    1.986
 HNC           CAI    C    CH2       0.000     -8.190    1.504    0.910
 HNC           HAI    H    H         0.000     -8.671    0.637    1.368
 HNC           HAIA   H    H         0.000     -8.518    1.596   -0.127
 HNC           CAH    C    CH2       0.000     -8.571    2.768    1.682
 HNC           HAH    H    H         0.000     -8.088    3.634    1.224
 HNC           HAHA   H    H         0.000     -8.242    2.675    2.719
 HNC           CAA    C    CH3       0.000    -10.090    2.950    1.642
 HNC           HAAB   H    H         0.000    -10.562    2.111    2.086
 HNC           HAAA   H    H         0.000    -10.359    3.826    2.177
 HNC           HAA    H    H         0.000    -10.412    3.042    0.636
 HNC           C      C    C         0.000      0.070    1.208   -2.108
 HNC           O      O    OC       -0.500      0.409    2.213   -1.445
 HNC           OXT    O    OC       -0.500      0.148    1.225   -3.357
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
 HNC      N      n/a    CA     START
 HNC      HN1    N      .      .
 HNC      HN2    N      .      .
 HNC      CA     N      C      .
 HNC      HA     CA     .      .
 HNC      CB     CA     SG     .
 HNC      HB     CB     .      .
 HNC      HBA    CB     .      .
 HNC      SG     CB     CAQ    .
 HNC      CAQ    SG     CAP    .
 HNC      HAQ    CAQ    .      .
 HNC      CAK    CAQ    CAF    .
 HNC      HAK    CAK    .      .
 HNC      HAKA   CAK    .      .
 HNC      CAF    CAK    OAC    .
 HNC      HAF    CAF    .      .
 HNC      OAC    CAF    .      .
 HNC      CAP    CAQ    CAL    .
 HNC      HAP    CAP    .      .
 HNC      OAE    CAP    HOAE   .
 HNC      HOAE   OAE    .      .
 HNC      CAL    CAP    CAJ    .
 HNC      HAL    CAL    .      .
 HNC      HALA   CAL    .      .
 HNC      CAJ    CAL    CAI    .
 HNC      HAJ    CAJ    .      .
 HNC      HAJA   CAJ    .      .
 HNC      CAI    CAJ    CAH    .
 HNC      HAI    CAI    .      .
 HNC      HAIA   CAI    .      .
 HNC      CAH    CAI    CAA    .
 HNC      HAH    CAH    .      .
 HNC      HAHA   CAH    .      .
 HNC      CAA    CAH    HAA    .
 HNC      HAAB   CAA    .      .
 HNC      HAAA   CAA    .      .
 HNC      HAA    CAA    .      .
 HNC      C      CA     .      END
 HNC      O      C      .      .
 HNC      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
 HNC      O      C         deloc       1.250    0.020
 HNC      C      CA        single      1.500    0.020
 HNC      OXT    C         deloc       1.250    0.020
 HNC      CA     N         single      1.450    0.020
 HNC      CB     CA        single      1.524    0.020
 HNC      HA     CA        single      1.099    0.020
 HNC      SG     CB        single      1.762    0.020
 HNC      HB     CB        single      1.092    0.020
 HNC      HBA    CB        single      1.092    0.020
 HNC      CAQ    SG        single      1.765    0.020
 HNC      CAA    CAH       single      1.513    0.020
 HNC      HAA    CAA       single      1.059    0.020
 HNC      HAAA   CAA       single      1.059    0.020
 HNC      HAAB   CAA       single      1.059    0.020
 HNC      OAC    CAF       double      1.220    0.020
 HNC      OAE    CAP       single      1.432    0.020
 HNC      HOAE   OAE       single      0.967    0.020
 HNC      CAF    CAK       single      1.510    0.020
 HNC      HAF    CAF       single      1.077    0.020
 HNC      CAH    CAI       single      1.524    0.020
 HNC      HAH    CAH       single      1.092    0.020
 HNC      HAHA   CAH       single      1.092    0.020
 HNC      CAI    CAJ       single      1.524    0.020
 HNC      HAI    CAI       single      1.092    0.020
 HNC      HAIA   CAI       single      1.092    0.020
 HNC      CAJ    CAL       single      1.524    0.020
 HNC      HAJ    CAJ       single      1.092    0.020
 HNC      HAJA   CAJ       single      1.092    0.020
 HNC      CAK    CAQ       single      1.524    0.020
 HNC      HAK    CAK       single      1.092    0.020
 HNC      HAKA   CAK       single      1.092    0.020
 HNC      CAL    CAP       single      1.524    0.020
 HNC      HAL    CAL       single      1.092    0.020
 HNC      HALA   CAL       single      1.092    0.020
 HNC      CAP    CAQ       single      1.524    0.020
 HNC      HAP    CAP       single      1.099    0.020
 HNC      HAQ    CAQ       single      1.099    0.020
 HNC      HN1    N         single      1.010    0.020
 HNC      HN2    N         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
 HNC      HN1    N      HN2     120.000    3.000
 HNC      HN1    N      CA      120.000    3.000
 HNC      HN2    N      CA      120.000    3.000
 HNC      N      CA     HA      109.470    3.000
 HNC      N      CA     CB      109.470    3.000
 HNC      N      CA     C       109.470    3.000
 HNC      HA     CA     CB      108.340    3.000
 HNC      HA     CA     C       108.810    3.000
 HNC      CB     CA     C       109.470    3.000
 HNC      CA     CB     HB      109.470    3.000
 HNC      CA     CB     HBA     109.470    3.000
 HNC      CA     CB     SG      109.500    3.000
 HNC      HB     CB     HBA     107.900    3.000
 HNC      HB     CB     SG      109.500    3.000
 HNC      HBA    CB     SG      109.500    3.000
 HNC      CB     SG     CAQ     103.020    3.000
 HNC      SG     CAQ    HAQ     109.500    3.000
 HNC      SG     CAQ    CAK     109.500    3.000
 HNC      SG     CAQ    CAP     109.500    3.000
 HNC      HAQ    CAQ    CAK     108.340    3.000
 HNC      HAQ    CAQ    CAP     108.340    3.000
 HNC      CAK    CAQ    CAP     111.000    3.000
 HNC      CAQ    CAK    HAK     109.470    3.000
 HNC      CAQ    CAK    HAKA    109.470    3.000
 HNC      CAQ    CAK    CAF     109.470    3.000
 HNC      HAK    CAK    HAKA    107.900    3.000
 HNC      HAK    CAK    CAF     109.470    3.000
 HNC      HAKA   CAK    CAF     109.470    3.000
 HNC      CAK    CAF    HAF     120.000    3.000
 HNC      CAK    CAF    OAC     120.500    3.000
 HNC      HAF    CAF    OAC     123.000    3.000
 HNC      CAQ    CAP    HAP     108.340    3.000
 HNC      CAQ    CAP    OAE     109.470    3.000
 HNC      CAQ    CAP    CAL     111.000    3.000
 HNC      HAP    CAP    OAE     109.470    3.000
 HNC      HAP    CAP    CAL     108.340    3.000
 HNC      OAE    CAP    CAL     109.470    3.000
 HNC      CAP    OAE    HOAE    109.470    3.000
 HNC      CAP    CAL    HAL     109.470    3.000
 HNC      CAP    CAL    HALA    109.470    3.000
 HNC      CAP    CAL    CAJ     111.000    3.000
 HNC      HAL    CAL    HALA    107.900    3.000
 HNC      HAL    CAL    CAJ     109.470    3.000
 HNC      HALA   CAL    CAJ     109.470    3.000
 HNC      CAL    CAJ    HAJ     109.470    3.000
 HNC      CAL    CAJ    HAJA    109.470    3.000
 HNC      CAL    CAJ    CAI     111.000    3.000
 HNC      HAJ    CAJ    HAJA    107.900    3.000
 HNC      HAJ    CAJ    CAI     109.470    3.000
 HNC      HAJA   CAJ    CAI     109.470    3.000
 HNC      CAJ    CAI    HAI     109.470    3.000
 HNC      CAJ    CAI    HAIA    109.470    3.000
 HNC      CAJ    CAI    CAH     111.000    3.000
 HNC      HAI    CAI    HAIA    107.900    3.000
 HNC      HAI    CAI    CAH     109.470    3.000
 HNC      HAIA   CAI    CAH     109.470    3.000
 HNC      CAI    CAH    HAH     109.470    3.000
 HNC      CAI    CAH    HAHA    109.470    3.000
 HNC      CAI    CAH    CAA     111.000    3.000
 HNC      HAH    CAH    HAHA    107.900    3.000
 HNC      HAH    CAH    CAA     109.470    3.000
 HNC      HAHA   CAH    CAA     109.470    3.000
 HNC      CAH    CAA    HAAB    109.470    3.000
 HNC      CAH    CAA    HAAA    109.470    3.000
 HNC      CAH    CAA    HAA     109.470    3.000
 HNC      HAAB   CAA    HAAA    109.470    3.000
 HNC      HAAB   CAA    HAA     109.470    3.000
 HNC      HAAA   CAA    HAA     109.470    3.000
 HNC      CA     C      O       118.500    3.000
 HNC      CA     C      OXT     118.500    3.000
 HNC      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
 HNC      var_1    HN2    N      CA     C        175.000   20.000   1
 HNC      var_2    N      CA     CB     SG       -59.989   20.000   3
 HNC      var_3    CA     CB     SG     CAQ      175.263   20.000   1
 HNC      var_4    CB     SG     CAQ    CAP      -67.024   20.000   1
 HNC      var_5    SG     CAQ    CAK    CAF      -65.120   20.000   3
 HNC      var_6    CAQ    CAK    CAF    OAC      124.998   20.000   1
 HNC      var_7    SG     CAQ    CAP    CAL      179.981   20.000   3
 HNC      var_8    CAQ    CAP    OAE    HOAE     -60.049   20.000   1
 HNC      var_9    CAQ    CAP    CAL    CAJ     -174.998   20.000   3
 HNC      var_10   CAP    CAL    CAJ    CAI      180.000   20.000   3
 HNC      var_11   CAL    CAJ    CAI    CAH      179.969   20.000   3
 HNC      var_12   CAJ    CAI    CAH    CAA      179.969   20.000   3
 HNC      var_13   CAI    CAH    CAA    HAA      -60.037   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
 HNC      chir_01  CA     C      N      CB        negativ
 HNC      chir_02  CAP    OAE    CAL    CAQ       positiv
 HNC      chir_03  CAQ    SG     CAK    CAP       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
 HNC      plan-1    C         0.020
 HNC      plan-1    O         0.020
 HNC      plan-1    CA        0.020
 HNC      plan-1    OXT       0.020
 HNC      plan-2    N         0.020
 HNC      plan-2    CA        0.020
 HNC      plan-2    HN1       0.020
 HNC      plan-2    HN2       0.020
 HNC      plan-3    CAF       0.020
 HNC      plan-3    OAC       0.020
 HNC      plan-3    CAK       0.020
 HNC      plan-3    HAF       0.020
# ------------------------------------------------------
