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
TBU      TBU 'TERTIARY-BUTYL ALCOHOL              ' non-polymer        15   5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TBU
#
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
 TBU           C3     C    CH3       0.000      0.000    0.000    0.000
 TBU           H31    H    H         0.000      0.779    0.610   -0.379
 TBU           H32    H    H         0.000      0.023    0.018    1.059
 TBU           H33    H    H         0.000      0.136   -0.995   -0.338
 TBU           C      C    CT        0.000     -1.349    0.528   -0.491
 TBU           C2     C    CH3       0.000     -2.472   -0.354    0.059
 TBU           H23    H    H         0.000     -2.450   -0.337    1.118
 TBU           H22    H    H         0.000     -3.408    0.011   -0.280
 TBU           H21    H    H         0.000     -2.340   -1.349   -0.280
 TBU           C1     C    CH3       0.000     -1.543    1.964    0.000
 TBU           H13    H    H         0.000     -1.520    1.983    1.059
 TBU           H12    H    H         0.000     -0.766    2.576   -0.379
 TBU           H11    H    H         0.000     -2.478    2.332   -0.338
 TBU           O      O    OH1       0.000     -1.380    0.504   -1.919
 TBU           HO     H    H         0.000     -0.670    1.062   -2.265
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
 TBU      C3     n/a    C      START
 TBU      H31    C3     .      .
 TBU      H32    C3     .      .
 TBU      H33    C3     .      .
 TBU      C      C3     O      .
 TBU      C2     C      H21    .
 TBU      H23    C2     .      .
 TBU      H22    C2     .      .
 TBU      H21    C2     .      .
 TBU      C1     C      H11    .
 TBU      H13    C1     .      .
 TBU      H12    C1     .      .
 TBU      H11    C1     .      .
 TBU      O      C      HO     .
 TBU      HO     O      .      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
 TBU      O      C         single      1.432    0.020
 TBU      HO     O         single      0.967    0.020
 TBU      C1     C         single      1.524    0.020
 TBU      C2     C         single      1.524    0.020
 TBU      C      C3        single      1.524    0.020
 TBU      H11    C1        single      1.059    0.020
 TBU      H12    C1        single      1.059    0.020
 TBU      H13    C1        single      1.059    0.020
 TBU      H21    C2        single      1.059    0.020
 TBU      H22    C2        single      1.059    0.020
 TBU      H23    C2        single      1.059    0.020
 TBU      H31    C3        single      1.059    0.020
 TBU      H32    C3        single      1.059    0.020
 TBU      H33    C3        single      1.059    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
 TBU      H31    C3     H32     109.470    3.000
 TBU      H31    C3     H33     109.470    3.000
 TBU      H32    C3     H33     109.470    3.000
 TBU      H31    C3     C       109.470    3.000
 TBU      H32    C3     C       109.470    3.000
 TBU      H33    C3     C       109.470    3.000
 TBU      C3     C      C2      111.000    3.000
 TBU      C3     C      C1      111.000    3.000
 TBU      C3     C      O       109.470    3.000
 TBU      C2     C      C1      111.000    3.000
 TBU      C2     C      O       109.470    3.000
 TBU      C1     C      O       109.470    3.000
 TBU      C      C2     H23     109.470    3.000
 TBU      C      C2     H22     109.470    3.000
 TBU      C      C2     H21     109.470    3.000
 TBU      H23    C2     H22     109.470    3.000
 TBU      H23    C2     H21     109.470    3.000
 TBU      H22    C2     H21     109.470    3.000
 TBU      C      C1     H13     109.470    3.000
 TBU      C      C1     H12     109.470    3.000
 TBU      C      C1     H11     109.470    3.000
 TBU      H13    C1     H12     109.470    3.000
 TBU      H13    C1     H11     109.470    3.000
 TBU      H12    C1     H11     109.470    3.000
 TBU      C      O      HO      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
 TBU      var_1    H33    C3     C      O        -60.024   20.000   1
 TBU      var_2    C3     C      C2     H21      -60.052   20.000   1
 TBU      var_3    C3     C      C1     H11     -179.958   20.000   1
 TBU      var_4    C3     C      O      HO       -59.993   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
 TBU      chir_01  C      O      C1     C2        negativ
# ------------------------------------------------------
