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
PTD      PTD 'PENTANEDIAL                         ' non-polymer        15   7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PTD
#
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
 PTD           O5     O    O         0.000      0.000    0.000    0.000
 PTD           C5     C    C1        0.000     -0.998    0.663   -0.143
 PTD           HC5    H    H         0.000     -1.209    1.472    0.536
 PTD           C4     C    CH2       0.000     -1.949    0.361   -1.272
 PTD           HC41   H    H         0.000     -1.570   -0.486   -1.848
 PTD           HC42   H    H         0.000     -2.031    1.235   -1.921
 PTD           C3     C    CH2       0.000     -3.325    0.017   -0.702
 PTD           HC31   H    H         0.000     -3.701    0.863   -0.124
 PTD           HC32   H    H         0.000     -3.241   -0.857   -0.052
 PTD           C2     C    CH2       0.000     -4.290   -0.289   -1.847
 PTD           HC21   H    H         0.000     -3.912   -1.135   -2.425
 PTD           HC22   H    H         0.000     -4.373    0.585   -2.496
 PTD           C1     C    C1        0.000     -5.646   -0.630   -1.285
 PTD           HC1    H    H         0.000     -5.758   -1.469   -0.619
 PTD           O1     O    O         0.000     -6.608    0.038   -1.582
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
 PTD      O5     n/a    C5     START
 PTD      C5     O5     C4     .
 PTD      HC5    C5     .      .
 PTD      C4     C5     C3     .
 PTD      HC41   C4     .      .
 PTD      HC42   C4     .      .
 PTD      C3     C4     C2     .
 PTD      HC31   C3     .      .
 PTD      HC32   C3     .      .
 PTD      C2     C3     C1     .
 PTD      HC21   C2     .      .
 PTD      HC22   C2     .      .
 PTD      C1     C2     O1     .
 PTD      HC1    C1     .      .
 PTD      O1     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
 PTD      C1     C2        single      1.510    0.020
 PTD      O1     C1        double      1.220    0.020
 PTD      HC1    C1        single      1.077    0.020
 PTD      C2     C3        single      1.524    0.020
 PTD      HC21   C2        single      1.092    0.020
 PTD      HC22   C2        single      1.092    0.020
 PTD      C3     C4        single      1.524    0.020
 PTD      HC31   C3        single      1.092    0.020
 PTD      HC32   C3        single      1.092    0.020
 PTD      C4     C5        single      1.510    0.020
 PTD      HC41   C4        single      1.092    0.020
 PTD      HC42   C4        single      1.092    0.020
 PTD      C5     O5        double      1.220    0.020
 PTD      HC5    C5        single      1.077    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
 PTD      O5     C5     HC5     123.000    3.000
 PTD      O5     C5     C4      120.500    3.000
 PTD      HC5    C5     C4      120.000    3.000
 PTD      C5     C4     HC41    109.470    3.000
 PTD      C5     C4     HC42    109.470    3.000
 PTD      C5     C4     C3      109.470    3.000
 PTD      HC41   C4     HC42    107.900    3.000
 PTD      HC41   C4     C3      109.470    3.000
 PTD      HC42   C4     C3      109.470    3.000
 PTD      C4     C3     HC31    109.470    3.000
 PTD      C4     C3     HC32    109.470    3.000
 PTD      C4     C3     C2      111.000    3.000
 PTD      HC31   C3     HC32    107.900    3.000
 PTD      HC31   C3     C2      109.470    3.000
 PTD      HC32   C3     C2      109.470    3.000
 PTD      C3     C2     HC21    109.470    3.000
 PTD      C3     C2     HC22    109.470    3.000
 PTD      C3     C2     C1      109.470    3.000
 PTD      HC21   C2     HC22    107.900    3.000
 PTD      HC21   C2     C1      109.470    3.000
 PTD      HC22   C2     C1      109.470    3.000
 PTD      C2     C1     HC1     120.000    3.000
 PTD      C2     C1     O1      120.500    3.000
 PTD      HC1    C1     O1      123.000    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
 PTD      var_1    O5     C5     C4     C3       120.087   20.000   1
 PTD      var_2    C5     C4     C3     C2       179.957   20.000   3
 PTD      var_3    C4     C3     C2     C1       179.959   20.000   3
 PTD      var_4    C3     C2     C1     O1       120.068   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
 PTD      plan-1    C1        0.020
 PTD      plan-1    C2        0.020
 PTD      plan-1    O1        0.020
 PTD      plan-1    HC1       0.020
 PTD      plan-2    C5        0.020
 PTD      plan-2    C4        0.020
 PTD      plan-2    O5        0.020
 PTD      plan-2    HC5       0.020
# ------------------------------------------------------
