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
HTI      HTI '(4S)-4-{[(2S)-2-AMINO-3-OXOPROPYL]SU' peptide            27  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HTI
#
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
 HTI           N      N    NH2       0.000      0.000    0.000    0.000
 HTI           HN1    H    H         0.000      0.503   -0.781   -0.392
 HTI           HN2    H    H         0.000      0.467    0.880    0.154
 HTI           CA     C    CH1       0.000     -1.393   -0.143    0.341
 HTI           HA     H    H         0.000     -1.456   -0.101    1.438
 HTI           CB     C    CH2       0.000     -2.235    1.020   -0.192
 HTI           HB2    H    H         0.000     -1.778    1.944    0.169
 HTI           HB3    H    H         0.000     -3.235    0.919    0.235
 HTI           S      S    S2        0.000     -2.351    1.067   -1.999
 HTI           CAH    C    CH1       0.000     -3.401    2.546   -2.222
 HTI           HAH    H    H         0.000     -3.547    2.685   -3.303
 HTI           OAI    O    OH1       0.000     -4.690    2.345   -1.640
 HTI           HAI    H    H         0.000     -5.026    1.475   -1.894
 HTI           CAJ    C    CH2       0.000     -2.833    3.862   -1.662
 HTI           HAJ1   H    H         0.000     -2.737    3.692   -0.587
 HTI           HAJ2   H    H         0.000     -3.613    4.604   -1.842
 HTI           CAK    C    CH1       0.000     -1.497    4.373   -2.224
 HTI           HAK    H    H         0.000     -0.720    3.653   -1.931
 HTI           NAL    N    NH2       0.000     -1.127    5.669   -1.653
 HTI           HAL2   H    H         0.000     -1.764    6.152   -1.031
 HTI           HAL1   H    H         0.000     -0.234    6.088   -1.877
 HTI           CAM    C    C         0.000     -1.462    4.489   -3.737
 HTI           OAN    O    OC       -0.500     -1.044    3.441   -4.277
 HTI           OAO    O    OC       -0.500     -1.780    5.503   -4.396
 HTI           C      C    C         0.000     -1.944   -1.496   -0.076
 HTI           O      O    OC       -0.500     -1.296   -2.336   -0.739
 HTI           OXT    O    OC       -0.500     -3.123   -1.686    0.297
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
 HTI      N      n/a    CA     START
 HTI      HN1    N      .      .
 HTI      HN2    N      .      .
 HTI      CA     N      C      .
 HTI      HA     CA     .      .
 HTI      CB     CA     S      .
 HTI      HB2    CB     .      .
 HTI      HB3    CB     .      .
 HTI      S      CB     CAH    .
 HTI      CAH    S      CAJ    .
 HTI      HAH    CAH    .      .
 HTI      OAI    CAH    HAI    .
 HTI      HAI    OAI    .      .
 HTI      CAJ    CAH    CAK    .
 HTI      HAJ1   CAJ    .      .
 HTI      HAJ2   CAJ    .      .
 HTI      CAK    CAJ    CAM    .
 HTI      HAK    CAK    .      .
 HTI      NAL    CAK    HAL1   .
 HTI      HAL2   NAL    .      .
 HTI      HAL1   NAL    .      .
 HTI      CAM    CAK    OAO    .
 HTI      OAN    CAM    .      .
 HTI      OAO    CAM    .      .
 HTI      C      CA     .      END
 HTI      O      C      .      .
 HTI      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
 HTI      CA     N         single      1.450    0.020
 HTI      CB     CA        single      1.524    0.020
 HTI      C      CA        single      1.500    0.020
 HTI      HA     CA        single      1.099    0.020
 HTI      S      CB        single      1.762    0.020
 HTI      HB2    CB        single      1.092    0.020
 HTI      HB3    CB        single      1.092    0.020
 HTI      CAH    S         single      1.765    0.020
 HTI      OAI    CAH       single      1.432    0.020
 HTI      CAJ    CAH       single      1.524    0.020
 HTI      HAH    CAH       single      1.099    0.020
 HTI      HAI    OAI       single      0.967    0.020
 HTI      CAK    CAJ       single      1.524    0.020
 HTI      HAJ1   CAJ       single      1.092    0.020
 HTI      HAJ2   CAJ       single      1.092    0.020
 HTI      NAL    CAK       single      1.450    0.020
 HTI      CAM    CAK       single      1.500    0.020
 HTI      HAK    CAK       single      1.099    0.020
 HTI      OAN    CAM       deloc       1.250    0.020
 HTI      OAO    CAM       deloc       1.250    0.020
 HTI      O      C         deloc       1.250    0.020
 HTI      OXT    C         deloc       1.250    0.020
 HTI      HN1    N         single      1.010    0.020
 HTI      HN2    N         single      1.010    0.020
 HTI      HAL1   NAL       single      1.010    0.020
 HTI      HAL2   NAL       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
 HTI      HN1    N      HN2     120.000    3.000
 HTI      HN1    N      CA      120.000    3.000
 HTI      HN2    N      CA      120.000    3.000
 HTI      N      CA     HA      109.470    3.000
 HTI      N      CA     CB      109.470    3.000
 HTI      N      CA     C       109.470    3.000
 HTI      HA     CA     CB      108.340    3.000
 HTI      HA     CA     C       108.810    3.000
 HTI      CB     CA     C       109.470    3.000
 HTI      CA     CB     HB2     109.470    3.000
 HTI      CA     CB     HB3     109.470    3.000
 HTI      CA     CB     S       109.500    3.000
 HTI      HB2    CB     HB3     107.900    3.000
 HTI      HB2    CB     S       109.500    3.000
 HTI      HB3    CB     S       109.500    3.000
 HTI      CB     S      CAH     100.375    3.000
 HTI      S      CAH    HAH     109.500    3.000
 HTI      S      CAH    OAI     109.500    3.000
 HTI      S      CAH    CAJ     109.500    3.000
 HTI      HAH    CAH    OAI     109.470    3.000
 HTI      HAH    CAH    CAJ     108.340    3.000
 HTI      OAI    CAH    CAJ     109.470    3.000
 HTI      CAH    OAI    HAI     109.470    3.000
 HTI      CAH    CAJ    HAJ1    109.470    3.000
 HTI      CAH    CAJ    HAJ2    109.470    3.000
 HTI      CAH    CAJ    CAK     111.000    3.000
 HTI      HAJ1   CAJ    HAJ2    107.900    3.000
 HTI      HAJ1   CAJ    CAK     109.470    3.000
 HTI      HAJ2   CAJ    CAK     109.470    3.000
 HTI      CAJ    CAK    HAK     108.340    3.000
 HTI      CAJ    CAK    NAL     109.470    3.000
 HTI      CAJ    CAK    CAM     109.470    3.000
 HTI      HAK    CAK    NAL     109.470    3.000
 HTI      HAK    CAK    CAM     108.810    3.000
 HTI      NAL    CAK    CAM     109.470    3.000
 HTI      CAK    NAL    HAL2    120.000    3.000
 HTI      CAK    NAL    HAL1    120.000    3.000
 HTI      HAL2   NAL    HAL1    120.000    3.000
 HTI      CAK    CAM    OAN     118.500    3.000
 HTI      CAK    CAM    OAO     118.500    3.000
 HTI      OAN    CAM    OAO     123.000    3.000
 HTI      CA     C      O       118.500    3.000
 HTI      CA     C      OXT     118.500    3.000
 HTI      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
 HTI      var_1    HN2    N      CA     C        175.000   20.000   1
 HTI      var_2    N      CA     CB     S         67.316   20.000   3
 HTI      var_3    CA     CB     S      CAH      179.988   20.000   1
 HTI      var_4    CB     S      CAH    CAJ       59.981   20.000   1
 HTI      var_5    S      CAH    OAI    HAI      -45.752   20.000   1
 HTI      var_6    S      CAH    CAJ    CAK       60.468   20.000   3
 HTI      var_7    CAH    CAJ    CAK    CAM       53.094   20.000   3
 HTI      var_8    CAJ    CAK    NAL    HAL1     175.000   20.000   1
 HTI      var_9    CAJ    CAK    CAM    OAO       90.226   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
 HTI      chir_01  CA     N      CB     C         negativ
 HTI      chir_02  CAH    S      OAI    CAJ       negativ
 HTI      chir_03  CAK    CAJ    NAL    CAM       positiv
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
 HTI      plan-1    N         0.020
 HTI      plan-1    CA        0.020
 HTI      plan-1    HN1       0.020
 HTI      plan-1    HN2       0.020
 HTI      plan-2    NAL       0.020
 HTI      plan-2    CAK       0.020
 HTI      plan-2    HAL1      0.020
 HTI      plan-2    HAL2      0.020
 HTI      plan-3    CAM       0.020
 HTI      plan-3    CAK       0.020
 HTI      plan-3    OAN       0.020
 HTI      plan-3    OAO       0.020
 HTI      plan-4    C         0.020
 HTI      plan-4    CA        0.020
 HTI      plan-4    O         0.020
 HTI      plan-4    OXT       0.020
# ------------------------------------------------------
