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
XL3      XL3 'propane-1-thiol                     ' non-polymer        12   4 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XL3
#
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
 XL3           SG     S    SH1       0.000      0.000    0.000    0.000
 XL3           HSG    H    H         0.000      0.417   -1.263    0.000
 XL3           CC     C    CH2       0.000     -1.773   -0.386    0.000
 XL3           HC     H    H         0.000     -2.019   -0.967    0.891
 XL3           HCA    H    H         0.000     -2.019   -0.967   -0.891
 XL3           CB     C    CH2       0.000     -2.578    0.915    0.000
 XL3           HB     H    H         0.000     -2.330    1.495   -0.891
 XL3           HBA    H    H         0.000     -2.330    1.495    0.891
 XL3           CA     C    CH3       0.000     -4.073    0.590    0.000
 XL3           HAB    H    H         0.000     -4.316    0.027   -0.865
 XL3           HAA    H    H         0.000     -4.316    0.027    0.865
 XL3           HA     H    H         0.000     -4.634    1.490    0.000
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
 XL3      SG     n/a    CC     START
 XL3      HSG    SG     .      .
 XL3      CC     SG     CB     .
 XL3      HC     CC     .      .
 XL3      HCA    CC     .      .
 XL3      CB     CC     CA     .
 XL3      HB     CB     .      .
 XL3      HBA    CB     .      .
 XL3      CA     CB     HA     .
 XL3      HAB    CA     .      .
 XL3      HAA    CA     .      .
 XL3      HA     CA     .      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
 XL3      CA     CB        single      1.513    0.020
 XL3      HA     CA        single      1.059    0.020
 XL3      HAA    CA        single      1.059    0.020
 XL3      HAB    CA        single      1.059    0.020
 XL3      CB     CC        single      1.524    0.020
 XL3      HB     CB        single      1.092    0.020
 XL3      HBA    CB        single      1.092    0.020
 XL3      CC     SG        single      1.810    0.020
 XL3      HC     CC        single      1.092    0.020
 XL3      HCA    CC        single      1.092    0.020
 XL3      HSG    SG        single      1.330    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
 XL3      HSG    SG     CC       96.000    3.000
 XL3      SG     CC     HC      109.470    3.000
 XL3      SG     CC     HCA     109.470    3.000
 XL3      SG     CC     CB      109.470    3.000
 XL3      HC     CC     HCA     107.900    3.000
 XL3      HC     CC     CB      109.470    3.000
 XL3      HCA    CC     CB      109.470    3.000
 XL3      CC     CB     HB      109.470    3.000
 XL3      CC     CB     HBA     109.470    3.000
 XL3      CC     CB     CA      111.000    3.000
 XL3      HB     CB     HBA     107.900    3.000
 XL3      HB     CB     CA      109.470    3.000
 XL3      HBA    CB     CA      109.470    3.000
 XL3      CB     CA     HAB     109.470    3.000
 XL3      CB     CA     HAA     109.470    3.000
 XL3      CB     CA     HA      109.470    3.000
 XL3      HAB    CA     HAA     109.470    3.000
 XL3      HAB    CA     HA      109.470    3.000
 XL3      HAA    CA     HA      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
 XL3      var_1    HSG    SG     CC     CB       180.000   20.000   1
 XL3      var_2    SG     CC     CB     CA       180.000   20.000   3
 XL3      var_3    CC     CB     CA     HA       180.000   20.000   3
# ------------------------------------------------------
