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
TIS      TIS 'O-(1,1-dihydroxyethyl)-L-serine     ' peptide            21  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TIS
#
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
 TIS           N      N    NH2       0.000      0.000    0.000    0.000
 TIS           HN1    H    H         0.000      0.856   -0.128   -0.527
 TIS           HN2    H    H         0.000     -0.230    0.920    0.358
 TIS           CA     C    CH1       0.000     -0.898   -1.136    0.244
 TIS           HA     H    H         0.000     -0.933   -1.351    1.321
 TIS           CB     C    CH2       0.000     -2.303   -0.792   -0.253
 TIS           HB     H    H         0.000     -2.948   -1.668   -0.154
 TIS           HBA    H    H         0.000     -2.255   -0.494   -1.302
 TIS           OG     O    O2        0.000     -2.834    0.282    0.525
 TIS           C1T    C    CT        0.000     -4.151    0.684    0.141
 TIS           O1T    O    OH1       0.000     -4.138    1.116   -1.221
 TIS           H9     H    H         0.000     -3.845    0.389   -1.787
 TIS           O2T    O    OH1       0.000     -5.046   -0.422    0.282
 TIS           H10    H    H         0.000     -5.936   -0.150    0.021
 TIS           C2T    C    CH3       0.000     -4.614    1.834    1.036
 TIS           H2TB   H    H         0.000     -5.591    2.132    0.753
 TIS           H2TA   H    H         0.000     -4.623    1.514    2.047
 TIS           H2T    H    H         0.000     -3.951    2.653    0.932
 TIS           C      C    C         0.000     -0.387   -2.347   -0.494
 TIS           O      O    OC       -0.500      0.406   -2.208   -1.451
 TIS           OXT    O    OC       -0.500     -0.755   -3.492   -0.148
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
 TIS      N      n/a    CA     START
 TIS      HN1    N      .      .
 TIS      HN2    N      .      .
 TIS      CA     N      C      .
 TIS      HA     CA     .      .
 TIS      CB     CA     OG     .
 TIS      HB     CB     .      .
 TIS      HBA    CB     .      .
 TIS      OG     CB     C1T    .
 TIS      C1T    OG     C2T    .
 TIS      O1T    C1T    H9     .
 TIS      H9     O1T    .      .
 TIS      O2T    C1T    H10    .
 TIS      H10    O2T    .      .
 TIS      C2T    C1T    H2T    .
 TIS      H2TB   C2T    .      .
 TIS      H2TA   C2T    .      .
 TIS      H2T    C2T    .      .
 TIS      C      CA     .      END
 TIS      O      C      .      .
 TIS      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
 TIS      CA     N         single      1.450    0.020
 TIS      CB     CA        single      1.524    0.020
 TIS      C      CA        single      1.500    0.020
 TIS      HA     CA        single      1.099    0.020
 TIS      OG     CB        single      1.426    0.020
 TIS      HB     CB        single      1.092    0.020
 TIS      HBA    CB        single      1.092    0.020
 TIS      C1T    OG        single      1.426    0.020
 TIS      O      C         deloc       1.250    0.020
 TIS      OXT    C         deloc       1.250    0.020
 TIS      O1T    C1T       single      1.432    0.020
 TIS      O2T    C1T       single      1.432    0.020
 TIS      C2T    C1T       single      1.524    0.020
 TIS      H2T    C2T       single      1.059    0.020
 TIS      H2TA   C2T       single      1.059    0.020
 TIS      H2TB   C2T       single      1.059    0.020
 TIS      H9     O1T       single      0.967    0.020
 TIS      H10    O2T       single      0.967    0.020
 TIS      HN1    N         single      1.010    0.020
 TIS      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
 TIS      HN1    N      HN2     120.000    3.000
 TIS      HN1    N      CA      120.000    3.000
 TIS      HN2    N      CA      120.000    3.000
 TIS      N      CA     HA      109.470    3.000
 TIS      N      CA     CB      109.470    3.000
 TIS      N      CA     C       109.470    3.000
 TIS      HA     CA     CB      108.340    3.000
 TIS      HA     CA     C       108.810    3.000
 TIS      CB     CA     C       109.470    3.000
 TIS      CA     CB     HB      109.470    3.000
 TIS      CA     CB     HBA     109.470    3.000
 TIS      CA     CB     OG      109.470    3.000
 TIS      HB     CB     HBA     107.900    3.000
 TIS      HB     CB     OG      109.470    3.000
 TIS      HBA    CB     OG      109.470    3.000
 TIS      CB     OG     C1T     111.800    3.000
 TIS      OG     C1T    O1T     109.470    3.000
 TIS      OG     C1T    O2T     109.470    3.000
 TIS      OG     C1T    C2T     109.470    3.000
 TIS      O1T    C1T    O2T     109.470    3.000
 TIS      O1T    C1T    C2T     109.470    3.000
 TIS      O2T    C1T    C2T     109.470    3.000
 TIS      C1T    O1T    H9      109.470    3.000
 TIS      C1T    O2T    H10     109.470    3.000
 TIS      C1T    C2T    H2TB    109.470    3.000
 TIS      C1T    C2T    H2TA    109.470    3.000
 TIS      C1T    C2T    H2T     109.470    3.000
 TIS      H2TB   C2T    H2TA    109.470    3.000
 TIS      H2TB   C2T    H2T     109.470    3.000
 TIS      H2TA   C2T    H2T     109.470    3.000
 TIS      CA     C      O       118.500    3.000
 TIS      CA     C      OXT     118.500    3.000
 TIS      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
 TIS      var_1    HN2    N      CA     C        175.000   20.000   1
 TIS      var_2    N      CA     CB     OG       -65.002   20.000   3
 TIS      var_3    CA     CB     OG     C1T     -179.998   20.000   1
 TIS      var_4    CB     OG     C1T    C2T     -179.997   20.000   1
 TIS      var_5    OG     C1T    O1T    H9        60.019   20.000   1
 TIS      var_6    OG     C1T    O2T    H10     -179.991   20.000   1
 TIS      var_7    OG     C1T    C2T    H2T       60.026   20.000   1
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
 TIS      chir_01  CA     N      CB     C         negativ
 TIS      chir_02  C1T    OG     O1T    O2T       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
 TIS      plan-1    N         0.020
 TIS      plan-1    CA        0.020
 TIS      plan-1    HN1       0.020
 TIS      plan-1    HN2       0.020
 TIS      plan-2    C         0.020
 TIS      plan-2    CA        0.020
 TIS      plan-2    O         0.020
 TIS      plan-2    OXT       0.020
# ------------------------------------------------------
