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
FUX      FUX '5-HYDROXYMETHYL-FURFURAL            ' non-polymer        15   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_FUX
#
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
 FUX           OXT    O    O         0.000      0.000    0.000    0.000
 FUX           C1     C    C1        0.000     -0.767   -0.988   -0.040
 FUX           H1     H    H         0.000     -0.339   -1.948   -0.278
 FUX           C2     C    CR5       0.000     -2.166   -0.928    0.209
 FUX           C6     C    CR15      0.000     -2.991    0.125    0.531
 FUX           H6     H    H         0.000     -2.703    1.161    0.660
 FUX           C5     C    CR15      0.000     -4.291   -0.419    0.659
 FUX           H5     H    H         0.000     -5.199    0.117    0.906
 FUX           C4     C    CR5       0.000     -4.169   -1.765    0.406
 FUX           O3     O    O2        0.000     -2.877   -2.083    0.130
 FUX           C7     C    CH2       0.000     -5.132   -2.875    0.378
 FUX           H71    H    H         0.000     -5.937   -2.666    1.086
 FUX           H72    H    H         0.000     -4.623   -3.796    0.669
 FUX           O8     O    OH1       0.000     -5.677   -3.023   -0.935
 FUX           HO8    H    H         0.000     -6.593   -3.326   -0.871
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
 FUX      OXT    n/a    C1     START
 FUX      C1     OXT    C2     .
 FUX      H1     C1     .      .
 FUX      C2     C1     C6     .
 FUX      C6     C2     C5     .
 FUX      H6     C6     .      .
 FUX      C5     C6     C4     .
 FUX      H5     C5     .      .
 FUX      C4     C5     C7     .
 FUX      O3     C4     .      .
 FUX      C7     C4     O8     .
 FUX      H71    C7     .      .
 FUX      H72    C7     .      .
 FUX      O8     C7     HO8    .
 FUX      HO8    O8     .      END
 FUX      C2     O3     .    ADD
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
 FUX      C2     C1        single      1.483    0.020
 FUX      C1     OXT       double      1.220    0.020
 FUX      H1     C1        single      1.077    0.020
 FUX      C2     O3        single      1.370    0.020
 FUX      C6     C2        double      1.387    0.020
 FUX      O3     C4        single      1.370    0.020
 FUX      C4     C5        double      1.387    0.020
 FUX      C7     C4        single      1.510    0.020
 FUX      C5     C6        single      1.380    0.020
 FUX      H5     C5        single      1.083    0.020
 FUX      H6     C6        single      1.083    0.020
 FUX      O8     C7        single      1.432    0.020
 FUX      H71    C7        single      1.092    0.020
 FUX      H72    C7        single      1.092    0.020
 FUX      HO8    O8        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
 FUX      OXT    C1     H1      123.000    3.000
 FUX      OXT    C1     C2      120.000    3.000
 FUX      H1     C1     C2      120.000    3.000
 FUX      C1     C2     C6      108.000    3.000
 FUX      C1     C2     O3      108.000    3.000
 FUX      C6     C2     O3      108.000    3.000
 FUX      C2     C6     H6      126.000    3.000
 FUX      C2     C6     C5      108.000    3.000
 FUX      H6     C6     C5      126.000    3.000
 FUX      C6     C5     H5      126.000    3.000
 FUX      C6     C5     C4      108.000    3.000
 FUX      H5     C5     C4      126.000    3.000
 FUX      C5     C4     O3      108.000    3.000
 FUX      C5     C4     C7      126.000    3.000
 FUX      O3     C4     C7      126.000    3.000
 FUX      C4     O3     C2      108.000    3.000
 FUX      C4     C7     H71     109.470    3.000
 FUX      C4     C7     H72     109.470    3.000
 FUX      C4     C7     O8      109.500    3.000
 FUX      H71    C7     H72     107.900    3.000
 FUX      H71    C7     O8      109.470    3.000
 FUX      H72    C7     O8      109.470    3.000
 FUX      C7     O8     HO8     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
 FUX      var_1    OXT    C1     C2     C6        -0.008   20.000   1
 FUX      CONST_1  C1     C2     O3     C4       180.000    0.000   0
 FUX      CONST_2  C1     C2     C6     C5       180.000    0.000   0
 FUX      CONST_3  C2     C6     C5     C4         0.000    0.000   0
 FUX      CONST_4  C6     C5     C4     C7       180.000    0.000   0
 FUX      CONST_5  C5     C4     O3     C2         0.000    0.000   0
 FUX      var_2    C5     C4     C7     O8        90.001   20.000   2
 FUX      var_3    C4     C7     O8     HO8     -146.895   20.000   1
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
 FUX      plan-1    C1        0.020
 FUX      plan-1    C2        0.020
 FUX      plan-1    OXT       0.020
 FUX      plan-1    H1        0.020
 FUX      plan-2    C2        0.020
 FUX      plan-2    C1        0.020
 FUX      plan-2    O3        0.020
 FUX      plan-2    C6        0.020
 FUX      plan-2    C4        0.020
 FUX      plan-2    C5        0.020
 FUX      plan-2    C7        0.020
 FUX      plan-2    H5        0.020
 FUX      plan-2    H6        0.020
 FUX      plan-2    H1        0.020
# ------------------------------------------------------
