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
ISS      ISS '(2E)-3-[(4-hydroxy-2-oxobutyl)amino]' non-polymer        22  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ISS
#
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
 ISS           OAN    O    O         0.000      0.000    0.000    0.000
 ISS           CAM    C    C         0.000     -0.453   -1.120    0.000
 ISS           CAO    C    CH2       0.000      0.474   -2.307    0.000
 ISS           HAO    H    H         0.000      0.291   -2.911   -0.891
 ISS           HAOA   H    H         0.000      0.291   -2.911    0.891
 ISS           CAP    C    CH2       0.000      1.926   -1.822    0.000
 ISS           HAP    H    H         0.000      2.107   -1.217    0.891
 ISS           HAPA   H    H         0.000      2.107   -1.217   -0.891
 ISS           OAQ    O    OH1       0.000      2.804   -2.949    0.000
 ISS           HOAQ   H    H         0.000      3.721   -2.642    0.000
 ISS           CAL    C    CH2       0.000     -1.945   -1.328    0.000
 ISS           HAL    H    H         0.000     -2.234   -1.889    0.891
 ISS           HALA   H    H         0.000     -2.234   -1.889   -0.891
 ISS           NAK    N    NH1       0.000     -2.620   -0.028    0.000
 ISS           HNAK   H    H         0.000     -2.077    0.824    0.000
 ISS           CAJ    C    C1        0.000     -3.982    0.033    0.000
 ISS           HAJ    H    H         0.000     -4.562   -0.875    0.000
 ISS           CAI    C    C1        0.000     -4.606    1.236    0.000
 ISS           HAI    H    H         0.000     -4.026    2.144    0.000
 ISS           CAG    C    C1        0.000     -6.007    1.299    0.000
 ISS           HAG    H    H         0.000     -6.587    0.391    0.000
 ISS           OAH    O    O         0.000     -6.567    2.377    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
 ISS      OAN    n/a    CAM    START
 ISS      CAM    OAN    CAL    .
 ISS      CAO    CAM    CAP    .
 ISS      HAO    CAO    .      .
 ISS      HAOA   CAO    .      .
 ISS      CAP    CAO    OAQ    .
 ISS      HAP    CAP    .      .
 ISS      HAPA   CAP    .      .
 ISS      OAQ    CAP    HOAQ   .
 ISS      HOAQ   OAQ    .      .
 ISS      CAL    CAM    NAK    .
 ISS      HAL    CAL    .      .
 ISS      HALA   CAL    .      .
 ISS      NAK    CAL    CAJ    .
 ISS      HNAK   NAK    .      .
 ISS      CAJ    NAK    CAI    .
 ISS      HAJ    CAJ    .      .
 ISS      CAI    CAJ    CAG    .
 ISS      HAI    CAI    .      .
 ISS      CAG    CAI    OAH    .
 ISS      HAG    CAG    .      .
 ISS      OAH    CAG    .      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
 ISS      OAH    CAG       double      1.220    0.020
 ISS      CAG    CAI       single      1.460    0.020
 ISS      CAI    CAJ       double      1.330    0.020
 ISS      CAJ    NAK       single      1.330    0.020
 ISS      NAK    CAL       single      1.450    0.020
 ISS      CAL    CAM       single      1.510    0.020
 ISS      CAM    OAN       double      1.220    0.020
 ISS      CAO    CAM       single      1.510    0.020
 ISS      CAP    CAO       single      1.524    0.020
 ISS      OAQ    CAP       single      1.432    0.020
 ISS      HAG    CAG       single      1.077    0.020
 ISS      HAI    CAI       single      1.077    0.020
 ISS      HAJ    CAJ       single      1.077    0.020
 ISS      HNAK   NAK       single      1.010    0.020
 ISS      HAL    CAL       single      1.092    0.020
 ISS      HALA   CAL       single      1.092    0.020
 ISS      HAO    CAO       single      1.092    0.020
 ISS      HAOA   CAO       single      1.092    0.020
 ISS      HAP    CAP       single      1.092    0.020
 ISS      HAPA   CAP       single      1.092    0.020
 ISS      HOAQ   OAQ       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
 ISS      OAN    CAM    CAO     120.500    3.000
 ISS      OAN    CAM    CAL     120.500    3.000
 ISS      CAO    CAM    CAL     120.000    3.000
 ISS      CAM    CAO    HAO     109.470    3.000
 ISS      CAM    CAO    HAOA    109.470    3.000
 ISS      CAM    CAO    CAP     109.470    3.000
 ISS      HAO    CAO    HAOA    107.900    3.000
 ISS      HAO    CAO    CAP     109.470    3.000
 ISS      HAOA   CAO    CAP     109.470    3.000
 ISS      CAO    CAP    HAP     109.470    3.000
 ISS      CAO    CAP    HAPA    109.470    3.000
 ISS      CAO    CAP    OAQ     109.470    3.000
 ISS      HAP    CAP    HAPA    107.900    3.000
 ISS      HAP    CAP    OAQ     109.470    3.000
 ISS      HAPA   CAP    OAQ     109.470    3.000
 ISS      CAP    OAQ    HOAQ    109.470    3.000
 ISS      CAM    CAL    HAL     109.470    3.000
 ISS      CAM    CAL    HALA    109.470    3.000
 ISS      CAM    CAL    NAK     111.600    3.000
 ISS      HAL    CAL    HALA    107.900    3.000
 ISS      HAL    CAL    NAK     109.470    3.000
 ISS      HALA   CAL    NAK     109.470    3.000
 ISS      CAL    NAK    HNAK    118.500    3.000
 ISS      CAL    NAK    CAJ     120.000    3.000
 ISS      HNAK   NAK    CAJ     120.000    3.000
 ISS      NAK    CAJ    HAJ     120.000    3.000
 ISS      NAK    CAJ    CAI     120.000    3.000
 ISS      HAJ    CAJ    CAI     120.000    3.000
 ISS      CAJ    CAI    HAI     120.000    3.000
 ISS      CAJ    CAI    CAG     120.000    3.000
 ISS      HAI    CAI    CAG     120.000    3.000
 ISS      CAI    CAG    HAG     120.000    3.000
 ISS      CAI    CAG    OAH     120.000    3.000
 ISS      HAG    CAG    OAH     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
 ISS      var_1    OAN    CAM    CAO    CAP        0.000   20.000   3
 ISS      var_2    CAM    CAO    CAP    OAQ      180.000   20.000   3
 ISS      var_3    CAO    CAP    OAQ    HOAQ     180.000   20.000   1
 ISS      var_4    OAN    CAM    CAL    NAK        0.000   20.000   3
 ISS      var_5    CAM    CAL    NAK    CAJ      180.000   20.000   3
 ISS      var_6    CAL    NAK    CAJ    CAI      180.000   20.000   1
 ISS      CONST_1  NAK    CAJ    CAI    CAG      180.000    0.000   0
 ISS      var_7    CAJ    CAI    CAG    OAH      180.000   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
 ISS      plan-1    CAG       0.020
 ISS      plan-1    OAH       0.020
 ISS      plan-1    CAI       0.020
 ISS      plan-1    HAG       0.020
 ISS      plan-1    HAI       0.020
 ISS      plan-2    CAI       0.020
 ISS      plan-2    CAG       0.020
 ISS      plan-2    CAJ       0.020
 ISS      plan-2    HAI       0.020
 ISS      plan-2    NAK       0.020
 ISS      plan-2    HAJ       0.020
 ISS      plan-2    HAG       0.020
 ISS      plan-2    HNAK      0.020
 ISS      plan-3    NAK       0.020
 ISS      plan-3    CAJ       0.020
 ISS      plan-3    CAL       0.020
 ISS      plan-3    HNAK      0.020
 ISS      plan-3    HAJ       0.020
 ISS      plan-4    CAM       0.020
 ISS      plan-4    CAL       0.020
 ISS      plan-4    OAN       0.020
 ISS      plan-4    CAO       0.020
# ------------------------------------------------------
