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
6CS      6CS '(4S,5S)-5-HYDROXY-2-METHYL-1,4,5,6-T' non-polymer        20  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_6CS
#
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
 6CS           OXT    O    OC       -0.500      0.000    0.000    0.000
 6CS           C      C    C         0.000     -1.124   -0.504    0.218
 6CS           O      O    OC       -0.500     -1.225   -1.522    0.939
 6CS           CA     C    CH1       0.000     -2.358    0.112   -0.392
 6CS           HA     H    H         0.000     -2.135    0.423   -1.422
 6CS           CB     C    CH1       0.000     -2.767    1.338    0.428
 6CS           HB     H    H         0.000     -2.801    1.075    1.495
 6CS           OG1    O    OH1       0.000     -1.825    2.393    0.221
 6CS           HOG1   H    H         0.000     -2.087    3.164    0.741
 6CS           CG2    C    CH2       0.000     -4.159    1.789   -0.039
 6CS           HG21   H    H         0.000     -4.140    2.055   -1.098
 6CS           HG22   H    H         0.000     -4.498    2.648    0.544
 6CS           NAG    N    NH1       0.000     -5.079    0.660    0.169
 6CS           HN     H    H         0.000     -6.004    0.812    0.545
 6CS           CAI    C    C         0.000     -4.657   -0.602   -0.156
 6CS           N      N    N         0.000     -3.430   -0.875   -0.409
 6CS           CAA    C    CH3       0.000     -5.674   -1.713   -0.220
 6CS           HAA3   H    H         0.000     -6.140   -1.822    0.725
 6CS           HAA2   H    H         0.000     -6.408   -1.480   -0.949
 6CS           HAA1   H    H         0.000     -5.193   -2.620   -0.482
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
 6CS      OXT    n/a    C      START
 6CS      C      OXT    CA     .
 6CS      O      C      .      .
 6CS      CA     C      CB     .
 6CS      HA     CA     .      .
 6CS      CB     CA     CG2    .
 6CS      HB     CB     .      .
 6CS      OG1    CB     HOG1   .
 6CS      HOG1   OG1    .      .
 6CS      CG2    CB     NAG    .
 6CS      HG21   CG2    .      .
 6CS      HG22   CG2    .      .
 6CS      NAG    CG2    CAI    .
 6CS      HN     NAG    .      .
 6CS      CAI    NAG    CAA    .
 6CS      N      CAI    .      .
 6CS      CAA    CAI    HAA1   .
 6CS      HAA3   CAA    .      .
 6CS      HAA2   CAA    .      .
 6CS      HAA1   CAA    .      END
 6CS      CA     N      .    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
 6CS      O      C         deloc       1.250    0.020
 6CS      C      OXT       deloc       1.250    0.020
 6CS      CA     C         single      1.500    0.020
 6CS      CA     N         single      1.455    0.020
 6CS      CB     CA        single      1.524    0.020
 6CS      HA     CA        single      1.099    0.020
 6CS      N      CAI       double      1.260    0.020
 6CS      CAA    CAI       single      1.500    0.020
 6CS      CAI    NAG       single      1.330    0.020
 6CS      HAA1   CAA       single      1.059    0.020
 6CS      HAA2   CAA       single      1.059    0.020
 6CS      HAA3   CAA       single      1.059    0.020
 6CS      NAG    CG2       single      1.450    0.020
 6CS      HN     NAG       single      1.010    0.020
 6CS      CG2    CB        single      1.524    0.020
 6CS      HG21   CG2       single      1.092    0.020
 6CS      HG22   CG2       single      1.092    0.020
 6CS      OG1    CB        single      1.432    0.020
 6CS      HB     CB        single      1.099    0.020
 6CS      HOG1   OG1       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
 6CS      OXT    C      O       123.000    3.000
 6CS      OXT    C      CA      118.500    3.000
 6CS      O      C      CA      118.500    3.000
 6CS      C      CA     HA      108.810    3.000
 6CS      C      CA     CB      109.470    3.000
 6CS      C      CA     N       111.600    3.000
 6CS      HA     CA     CB      108.340    3.000
 6CS      HA     CA     N       109.470    3.000
 6CS      CB     CA     N       105.000    3.000
 6CS      CA     CB     HB      108.340    3.000
 6CS      CA     CB     OG1     109.470    3.000
 6CS      CA     CB     CG2     111.000    3.000
 6CS      HB     CB     OG1     109.470    3.000
 6CS      HB     CB     CG2     108.340    3.000
 6CS      OG1    CB     CG2     109.470    3.000
 6CS      CB     OG1    HOG1    109.470    3.000
 6CS      CB     CG2    HG21    109.470    3.000
 6CS      CB     CG2    HG22    109.470    3.000
 6CS      CB     CG2    NAG     110.000    3.000
 6CS      HG21   CG2    HG22    107.900    3.000
 6CS      HG21   CG2    NAG     109.470    3.000
 6CS      HG22   CG2    NAG     109.470    3.000
 6CS      CG2    NAG    HN      118.500    3.000
 6CS      CG2    NAG    CAI     121.500    3.000
 6CS      HN     NAG    CAI     120.000    3.000
 6CS      NAG    CAI    N       120.000    3.000
 6CS      NAG    CAI    CAA     116.500    3.000
 6CS      N      CAI    CAA     116.500    3.000
 6CS      CAI    N      CA      121.000    3.000
 6CS      CAI    CAA    HAA3    109.470    3.000
 6CS      CAI    CAA    HAA2    109.470    3.000
 6CS      CAI    CAA    HAA1    109.470    3.000
 6CS      HAA3   CAA    HAA2    109.470    3.000
 6CS      HAA3   CAA    HAA1    109.470    3.000
 6CS      HAA2   CAA    HAA1    109.470    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
 6CS      var_1    OXT    C      CA     CB       -79.202   20.000   3
 6CS      var_2    C      CA     N      CAI      150.000   20.000   3
 6CS      var_3    C      CA     CB     CG2      180.000   20.000   3
 6CS      var_4    CA     CB     OG1    HOG1    -179.978   20.000   1
 6CS      var_5    CA     CB     CG2    NAG       60.000   20.000   3
 6CS      var_6    CB     CG2    NAG    CAI      -30.000   20.000   3
 6CS      CONST_1  CG2    NAG    CAI    CAA      180.000    0.000   0
 6CS      CONST_2  NAG    CAI    N      CA         0.000    0.000   0
 6CS      var_7    NAG    CAI    CAA    HAA1    -179.974   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
 6CS      chir_01  CA     C      N      CB        negativ
 6CS      chir_02  CB     CA     CG2    OG1       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
 6CS      plan-1    C         0.020
 6CS      plan-1    O         0.020
 6CS      plan-1    OXT       0.020
 6CS      plan-1    CA        0.020
 6CS      plan-2    N         0.020
 6CS      plan-2    CA        0.020
 6CS      plan-2    CAI       0.020
 6CS      plan-3    CAI       0.020
 6CS      plan-3    N         0.020
 6CS      plan-3    CAA       0.020
 6CS      plan-3    NAG       0.020
 6CS      plan-3    HN        0.020
 6CS      plan-4    NAG       0.020
 6CS      plan-4    CAI       0.020
 6CS      plan-4    CG2       0.020
 6CS      plan-4    HN        0.020
# ------------------------------------------------------
