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
B27      B27 '(2R,3S) 3-amino-4-mercapto-2-butanol' non-polymer        18   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_B27
#
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
 B27           SG     S    SH1       0.000      0.000    0.000    0.000
 B27           HSG    H    H         0.000      0.639   -1.150   -0.199
 B27           CX     C    CH2       0.000     -1.655   -0.726    0.155
 B27           HX     H    H         0.000     -1.667   -1.427    0.992
 B27           HXA    H    H         0.000     -1.907   -1.257   -0.766
 B27           CA     C    CH1       0.000     -2.679    0.383    0.402
 B27           HA     H    H         0.000     -2.376    0.972    1.279
 B27           N      N    NH2       0.000     -2.747    1.258   -0.776
 B27           HNA    H    H         0.000     -2.528    2.244   -0.693
 B27           HN     H    H         0.000     -3.012    0.882   -1.678
 B27           CB     C    CH1       0.000     -4.054   -0.238    0.656
 B27           HB     H    H         0.000     -4.026   -0.821    1.587
 B27           CG2    C    CH3       0.000     -5.099    0.871    0.780
 B27           HG2B   H    H         0.000     -4.846    1.508    1.587
 B27           HG2A   H    H         0.000     -5.128    1.434   -0.117
 B27           HG2    H    H         0.000     -6.052    0.442    0.957
 B27           OG1    O    OH1       0.000     -4.396   -1.097   -0.433
 B27           HOG1   H    H         0.000     -4.422   -0.584   -1.252
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
 B27      SG     n/a    CX     START
 B27      HSG    SG     .      .
 B27      CX     SG     CA     .
 B27      HX     CX     .      .
 B27      HXA    CX     .      .
 B27      CA     CX     CB     .
 B27      HA     CA     .      .
 B27      N      CA     HN     .
 B27      HNA    N      .      .
 B27      HN     N      .      .
 B27      CB     CA     OG1    .
 B27      HB     CB     .      .
 B27      CG2    CB     HG2    .
 B27      HG2B   CG2    .      .
 B27      HG2A   CG2    .      .
 B27      HG2    CG2    .      .
 B27      OG1    CB     HOG1   .
 B27      HOG1   OG1    .      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
 B27      HN     N         single      1.010    0.020
 B27      N      CA        single      1.450    0.020
 B27      HNA    N         single      1.010    0.020
 B27      CA     CX        single      1.524    0.020
 B27      CB     CA        single      1.524    0.020
 B27      HA     CA        single      1.099    0.020
 B27      CG2    CB        single      1.524    0.020
 B27      OG1    CB        single      1.432    0.020
 B27      HB     CB        single      1.099    0.020
 B27      HG2A   CG2       single      1.059    0.020
 B27      HG2B   CG2       single      1.059    0.020
 B27      HG2    CG2       single      1.059    0.020
 B27      HOG1   OG1       single      0.967    0.020
 B27      CX     SG        single      1.810    0.020
 B27      HSG    SG        single      1.330    0.020
 B27      HX     CX        single      1.092    0.020
 B27      HXA    CX        single      1.092    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
 B27      HSG    SG     CX       96.000    3.000
 B27      SG     CX     HX      109.470    3.000
 B27      SG     CX     HXA     109.470    3.000
 B27      SG     CX     CA      112.500    3.000
 B27      HX     CX     HXA     107.900    3.000
 B27      HX     CX     CA      109.470    3.000
 B27      HXA    CX     CA      109.470    3.000
 B27      CX     CA     HA      108.340    3.000
 B27      CX     CA     N       109.470    3.000
 B27      CX     CA     CB      111.000    3.000
 B27      HA     CA     N       109.470    3.000
 B27      HA     CA     CB      108.340    3.000
 B27      N      CA     CB      109.470    3.000
 B27      CA     N      HNA     120.000    3.000
 B27      CA     N      HN      120.000    3.000
 B27      HNA    N      HN      120.000    3.000
 B27      CA     CB     HB      108.340    3.000
 B27      CA     CB     CG2     111.000    3.000
 B27      CA     CB     OG1     109.470    3.000
 B27      HB     CB     CG2     108.340    3.000
 B27      HB     CB     OG1     109.470    3.000
 B27      CG2    CB     OG1     109.470    3.000
 B27      CB     CG2    HG2B    109.470    3.000
 B27      CB     CG2    HG2A    109.470    3.000
 B27      CB     CG2    HG2     109.470    3.000
 B27      HG2B   CG2    HG2A    109.470    3.000
 B27      HG2B   CG2    HG2     109.470    3.000
 B27      HG2A   CG2    HG2     109.470    3.000
 B27      CB     OG1    HOG1    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
 B27      var_1    HSG    SG     CX     CA      -179.984   20.000   1
 B27      var_2    SG     CX     CA     CB      -175.015   20.000   3
 B27      var_3    CX     CA     N      HN        60.043   20.000   1
 B27      var_4    CX     CA     CB     OG1      -54.995   20.000   3
 B27      var_5    CA     CB     CG2    HG2     -179.975   20.000   3
 B27      var_6    CA     CB     OG1    HOG1     -60.086   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
 B27      chir_01  CA     N      CB     CX        negativ
 B27      chir_02  CB     CA     CG2    OG1       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
 B27      plan-1    N         0.020
 B27      plan-1    CA        0.000
 B27      plan-1    HN        0.000
 B27      plan-1    HNA       0.000
# ------------------------------------------------------
