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
SBT      SBT '2-BUTANOL                           ' non-polymer        15   5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SBT
#
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
 SBT           OH     O    OH1       0.000      0.000    0.000    0.000
 SBT           HO     H    H         0.000      0.234    0.937    0.048
 SBT           C2     C    CH1       0.000     -0.862   -0.331    1.089
 SBT           H2     H    H         0.000     -1.129   -1.395    1.034
 SBT           C1     C    CH3       0.000     -0.144   -0.053    2.411
 SBT           H13    H    H         0.000      0.735   -0.641    2.467
 SBT           H12    H    H         0.000      0.115    0.973    2.465
 SBT           H11    H    H         0.000     -0.783   -0.297    3.220
 SBT           C3     C    CH2       0.000     -2.132    0.517    1.010
 SBT           H31    H    H         0.000     -1.867    1.575    1.067
 SBT           H32    H    H         0.000     -2.790    0.263    1.844
 SBT           C4     C    CH3       0.000     -2.850    0.239   -0.312
 SBT           H43    H    H         0.000     -2.213    0.485   -1.123
 SBT           H42    H    H         0.000     -3.108   -0.788   -0.369
 SBT           H41    H    H         0.000     -3.732    0.825   -0.369
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
 SBT      OH     n/a    C2     START
 SBT      HO     OH     .      .
 SBT      C2     OH     C3     .
 SBT      H2     C2     .      .
 SBT      C1     C2     H11    .
 SBT      H13    C1     .      .
 SBT      H12    C1     .      .
 SBT      H11    C1     .      .
 SBT      C3     C2     C4     .
 SBT      H31    C3     .      .
 SBT      H32    C3     .      .
 SBT      C4     C3     H41    .
 SBT      H43    C4     .      .
 SBT      H42    C4     .      .
 SBT      H41    C4     .      END
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
 SBT      C1     C2        single      1.524    0.020
 SBT      H11    C1        single      1.059    0.020
 SBT      H12    C1        single      1.059    0.020
 SBT      H13    C1        single      1.059    0.020
 SBT      C3     C2        single      1.524    0.020
 SBT      C2     OH        single      1.432    0.020
 SBT      H2     C2        single      1.099    0.020
 SBT      C4     C3        single      1.513    0.020
 SBT      H31    C3        single      1.092    0.020
 SBT      H32    C3        single      1.092    0.020
 SBT      H41    C4        single      1.059    0.020
 SBT      H42    C4        single      1.059    0.020
 SBT      H43    C4        single      1.059    0.020
 SBT      HO     OH        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
 SBT      HO     OH     C2      109.470    3.000
 SBT      OH     C2     H2      109.470    3.000
 SBT      OH     C2     C1      109.470    3.000
 SBT      OH     C2     C3      109.470    3.000
 SBT      H2     C2     C1      108.340    3.000
 SBT      H2     C2     C3      108.340    3.000
 SBT      C1     C2     C3      111.000    3.000
 SBT      C2     C1     H13     109.470    3.000
 SBT      C2     C1     H12     109.470    3.000
 SBT      C2     C1     H11     109.470    3.000
 SBT      H13    C1     H12     109.470    3.000
 SBT      H13    C1     H11     109.470    3.000
 SBT      H12    C1     H11     109.470    3.000
 SBT      C2     C3     H31     109.470    3.000
 SBT      C2     C3     H32     109.470    3.000
 SBT      C2     C3     C4      111.000    3.000
 SBT      H31    C3     H32     107.900    3.000
 SBT      H31    C3     C4      109.470    3.000
 SBT      H32    C3     C4      109.470    3.000
 SBT      C3     C4     H43     109.470    3.000
 SBT      C3     C4     H42     109.470    3.000
 SBT      C3     C4     H41     109.470    3.000
 SBT      H43    C4     H42     109.470    3.000
 SBT      H43    C4     H41     109.470    3.000
 SBT      H42    C4     H41     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
 SBT      var_1    HO     OH     C2     C3        60.023   20.000   1
 SBT      var_2    OH     C2     C1     H11      179.975   20.000   3
 SBT      var_3    OH     C2     C3     C4        59.933   20.000   3
 SBT      var_4    C2     C3     C4     H41      179.981   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
 SBT      chir_01  C2     C1     C3     OH        negativ
# ------------------------------------------------------
