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
NK       NK  'SALICYLALDEHYDE                     ' non-polymer        15   9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NK
#
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
 NK            OAH    O    O         0.000      0.000    0.000    0.000
 NK            CAD    C    C1        0.000     -1.088    0.536   -0.015
 NK            HAD    H    H         0.000     -1.159    1.611   -0.031
 NK            CAA    C    CR6       0.000     -2.307   -0.280   -0.010
 NK            CAB    C    CR6       0.000     -3.570    0.335   -0.016
 NK            OAF    O    OH1       0.000     -3.669    1.688   -0.032
 NK            HAF    H    H         0.000     -3.695    2.019    0.875
 NK            CAE    C    CR16      0.000     -4.715   -0.447   -0.010
 NK            HAE    H    H         0.000     -5.691    0.023   -0.018
 NK            CAI    C    CR16      0.000     -4.614   -1.824    0.006
 NK            HAI    H    H         0.000     -5.511   -2.430    0.009
 NK            CAG    C    CR16      0.000     -3.369   -2.436    0.017
 NK            HAG    H    H         0.000     -3.300   -3.517    0.029
 NK            CAC    C    CR16      0.000     -2.221   -1.677    0.013
 NK            HAC    H    H         0.000     -1.252   -2.160    0.027
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
 NK       OAH    n/a    CAD    START
 NK       CAD    OAH    CAA    .
 NK       HAD    CAD    .      .
 NK       CAA    CAD    CAB    .
 NK       CAB    CAA    CAE    .
 NK       OAF    CAB    HAF    .
 NK       HAF    OAF    .      .
 NK       CAE    CAB    CAI    .
 NK       HAE    CAE    .      .
 NK       CAI    CAE    CAG    .
 NK       HAI    CAI    .      .
 NK       CAG    CAI    CAC    .
 NK       HAG    CAG    .      .
 NK       CAC    CAG    HAC    .
 NK       HAC    CAC    .      END
 NK       CAA    CAC    .    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
 NK       CAD    OAH       double      1.220    0.020
 NK       CAA    CAD       single      1.480    0.020
 NK       HAD    CAD       single      1.077    0.020
 NK       CAA    CAC       single      1.390    0.020
 NK       CAB    CAA       double      1.487    0.020
 NK       CAC    CAG       double      1.390    0.020
 NK       HAC    CAC       single      1.083    0.020
 NK       CAG    CAI       single      1.390    0.020
 NK       HAG    CAG       single      1.083    0.020
 NK       CAI    CAE       double      1.390    0.020
 NK       HAI    CAI       single      1.083    0.020
 NK       CAE    CAB       single      1.390    0.020
 NK       HAE    CAE       single      1.083    0.020
 NK       OAF    CAB       single      1.362    0.020
 NK       HAF    OAF       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
 NK       OAH    CAD    HAD     123.000    3.000
 NK       OAH    CAD    CAA     120.000    3.000
 NK       HAD    CAD    CAA     120.000    3.000
 NK       CAD    CAA    CAB     120.000    3.000
 NK       CAD    CAA    CAC     120.000    3.000
 NK       CAB    CAA    CAC     120.000    3.000
 NK       CAA    CAB    OAF     120.000    3.000
 NK       CAA    CAB    CAE     120.000    3.000
 NK       OAF    CAB    CAE     120.000    3.000
 NK       CAB    OAF    HAF     109.470    3.000
 NK       CAB    CAE    HAE     120.000    3.000
 NK       CAB    CAE    CAI     120.000    3.000
 NK       HAE    CAE    CAI     120.000    3.000
 NK       CAE    CAI    HAI     120.000    3.000
 NK       CAE    CAI    CAG     120.000    3.000
 NK       HAI    CAI    CAG     120.000    3.000
 NK       CAI    CAG    HAG     120.000    3.000
 NK       CAI    CAG    CAC     120.000    3.000
 NK       HAG    CAG    CAC     120.000    3.000
 NK       CAG    CAC    HAC     120.000    3.000
 NK       CAG    CAC    CAA     120.000    3.000
 NK       HAC    CAC    CAA     120.000    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
 NK       var_1    OAH    CAD    CAA    CAB      179.458   20.000   1
 NK       CONST_1  CAD    CAA    CAC    CAG      180.000    0.000   0
 NK       CONST_2  CAD    CAA    CAB    CAE      180.000    0.000   0
 NK       var_2    CAA    CAB    OAF    HAF      -90.326   20.000   1
 NK       CONST_3  CAA    CAB    CAE    CAI        0.000    0.000   0
 NK       CONST_4  CAB    CAE    CAI    CAG        0.000    0.000   0
 NK       CONST_5  CAE    CAI    CAG    CAC        0.000    0.000   0
 NK       CONST_6  CAI    CAG    CAC    CAA        0.000    0.000   0
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
 NK       plan-1    CAD       0.020
 NK       plan-1    OAH       0.020
 NK       plan-1    CAA       0.020
 NK       plan-1    HAD       0.020
 NK       plan-2    CAA       0.020
 NK       plan-2    CAD       0.020
 NK       plan-2    CAC       0.020
 NK       plan-2    CAB       0.020
 NK       plan-2    CAG       0.020
 NK       plan-2    CAI       0.020
 NK       plan-2    CAE       0.020
 NK       plan-2    HAC       0.020
 NK       plan-2    HAG       0.020
 NK       plan-2    HAI       0.020
 NK       plan-2    HAE       0.020
 NK       plan-2    OAF       0.020
 NK       plan-2    HAD       0.020
# ------------------------------------------------------
