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
SMB      SMB '2-METHYLBUTANOIC ACID               ' non-polymer        16   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SMB
#
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
 SMB           O2     O    OC       -0.500      0.000    0.000    0.000
 SMB           C5     C    C         0.000     -1.242    0.073    0.129
 SMB           O1     O    OC       -0.500     -1.802   -0.457    1.113
 SMB           C3     C    CH1       0.000     -2.065    0.802   -0.903
 SMB           H3     H    H         0.000     -2.603    1.632   -0.423
 SMB           C4     C    CH3       0.000     -3.072   -0.164   -1.528
 SMB           H43    H    H         0.000     -3.711   -0.547   -0.774
 SMB           H42    H    H         0.000     -3.651    0.347   -2.253
 SMB           H41    H    H         0.000     -2.555   -0.965   -1.990
 SMB           C2     C    CH2       0.000     -1.144    1.353   -1.993
 SMB           H21    H    H         0.000     -0.677    0.524   -2.528
 SMB           H22    H    H         0.000     -0.369    1.972   -1.536
 SMB           C1     C    CH3       0.000     -1.961    2.197   -2.973
 SMB           H13    H    H         0.000     -2.415    3.004   -2.456
 SMB           H12    H    H         0.000     -1.325    2.580   -3.730
 SMB           H11    H    H         0.000     -2.714    1.598   -3.418
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
 SMB      O2     n/a    C5     START
 SMB      C5     O2     C3     .
 SMB      O1     C5     .      .
 SMB      C3     C5     C2     .
 SMB      H3     C3     .      .
 SMB      C4     C3     H41    .
 SMB      H43    C4     .      .
 SMB      H42    C4     .      .
 SMB      H41    C4     .      .
 SMB      C2     C3     C1     .
 SMB      H21    C2     .      .
 SMB      H22    C2     .      .
 SMB      C1     C2     H11    .
 SMB      H13    C1     .      .
 SMB      H12    C1     .      .
 SMB      H11    C1     .      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
 SMB      C1     C2        single      1.513    0.020
 SMB      H11    C1        single      1.059    0.020
 SMB      H12    C1        single      1.059    0.020
 SMB      H13    C1        single      1.059    0.020
 SMB      C2     C3        single      1.524    0.020
 SMB      H21    C2        single      1.092    0.020
 SMB      H22    C2        single      1.092    0.020
 SMB      C4     C3        single      1.524    0.020
 SMB      C3     C5        single      1.500    0.020
 SMB      H3     C3        single      1.099    0.020
 SMB      H41    C4        single      1.059    0.020
 SMB      H42    C4        single      1.059    0.020
 SMB      H43    C4        single      1.059    0.020
 SMB      O1     C5        deloc       1.250    0.020
 SMB      C5     O2        deloc       1.250    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
 SMB      O2     C5     O1      123.000    3.000
 SMB      O2     C5     C3      118.500    3.000
 SMB      O1     C5     C3      118.500    3.000
 SMB      C5     C3     H3      108.810    3.000
 SMB      C5     C3     C4      109.470    3.000
 SMB      C5     C3     C2      109.470    3.000
 SMB      H3     C3     C4      108.340    3.000
 SMB      H3     C3     C2      108.340    3.000
 SMB      C4     C3     C2      111.000    3.000
 SMB      C3     C4     H43     109.470    3.000
 SMB      C3     C4     H42     109.470    3.000
 SMB      C3     C4     H41     109.470    3.000
 SMB      H43    C4     H42     109.470    3.000
 SMB      H43    C4     H41     109.470    3.000
 SMB      H42    C4     H41     109.470    3.000
 SMB      C3     C2     H21     109.470    3.000
 SMB      C3     C2     H22     109.470    3.000
 SMB      C3     C2     C1      111.000    3.000
 SMB      H21    C2     H22     107.900    3.000
 SMB      H21    C2     C1      109.470    3.000
 SMB      H22    C2     C1      109.470    3.000
 SMB      C2     C1     H13     109.470    3.000
 SMB      C2     C1     H12     109.470    3.000
 SMB      C2     C1     H11     109.470    3.000
 SMB      H13    C1     H12     109.470    3.000
 SMB      H13    C1     H11     109.470    3.000
 SMB      H12    C1     H11     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
 SMB      var_1    O2     C5     C3     C2         0.028   20.000   3
 SMB      var_2    C5     C3     C4     H41      -59.950   20.000   3
 SMB      var_3    C5     C3     C2     C1      -175.015   20.000   3
 SMB      var_4    C3     C2     C1     H11      -59.983   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
 SMB      chir_01  C3     C2     C4     C5        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
 SMB      plan-1    C5        0.020
 SMB      plan-1    C3        0.000
 SMB      plan-1    O1        0.000
 SMB      plan-1    O2        0.000
# ------------------------------------------------------
