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
HA3      HA3 'N-hydroxy-5-[(3-phenyl-5,6-dihydroim' non-polymer        42  26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HA3
#
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
 HA3           OAY    O    O         0.000      0.000    0.000    0.000
 HA3           CAW    C    C         0.000     -0.448    1.138    0.147
 HA3           NAX    N    NH1       0.000     -0.802    1.678    1.322
 HA3           HAX    H    H         0.000     -1.144    2.628    1.368
 HA3           OAZ    O    OH1       0.000     -0.694    0.928    2.452
 HA3           HAZ    H    H         0.000     -0.301    0.051    2.402
 HA3           CAV    C    CR5       0.000     -0.598    2.036   -1.068
 HA3           SAS    S    S2        0.000     -0.486    1.478   -2.651
 HA3           CAU    C    CR15      0.000     -0.808    3.355   -1.050
 HA3           HAU    H    H         0.000     -0.901    3.933   -0.139
 HA3           CAT    C    CR15      0.000     -0.894    3.896   -2.285
 HA3           HAT    H    H         0.000     -1.031    4.956   -2.461
 HA3           CAR    C    CR5       0.000     -0.795    2.998   -3.268
 HA3           CAP    C    C         0.000     -0.720    3.305   -4.724
 HA3           OAQ    O    O         0.000      0.115    2.650   -5.368
 HA3           NAO    N    N         0.000     -1.364    4.285   -5.347
 HA3           CAK    C    CH2       0.000     -2.428    5.146   -4.785
 HA3           HAK2   H    H         0.000     -2.081    6.168   -4.623
 HA3           HAK1   H    H         0.000     -2.824    4.744   -3.849
 HA3           CAN    C    CH2       0.000     -1.051    4.440   -6.774
 HA3           HAN1   H    H         0.000     -0.130    3.902   -7.009
 HA3           HAN2   H    H         0.000     -0.923    5.498   -7.010
 HA3           CAM    C    CH2       0.000     -2.180    3.878   -7.585
 HA3           HAM1   H    H         0.000     -2.271    2.803   -7.415
 HA3           HAM2   H    H         0.000     -2.014    4.064   -8.648
 HA3           NAL    N    NR5       0.000     -3.409    4.547   -7.157
 HA3           CAJ    C    CR5       0.000     -3.551    5.141   -5.872
 HA3           NAI    N    NRD5      0.000     -4.783    5.650   -5.837
 HA3           CAH    C    CR15      0.000     -5.422    5.424   -6.998
 HA3           HAH    H    H         0.000     -6.431    5.744   -7.227
 HA3           CAG    C    CR5       0.000     -4.621    4.742   -7.833
 HA3           CAF    C    CR6       0.000     -4.849    4.317   -9.152
 HA3           CAA    C    CR16      0.000     -5.777    5.003   -9.941
 HA3           HAA    H    H         0.000     -6.325    5.838   -9.520
 HA3           CAE    C    CR16      0.000     -4.148    3.238   -9.725
 HA3           HAE    H    H         0.000     -3.419    2.700   -9.132
 HA3           CAD    C    CR16      0.000     -4.379    2.855  -11.043
 HA3           HAD    H    H         0.000     -3.835    2.020  -11.467
 HA3           CAC    C    CR16      0.000     -5.314    3.547  -11.820
 HA3           HAC    H    H         0.000     -5.499    3.249  -12.844
 HA3           CAB    C    CR16      0.000     -6.006    4.626  -11.262
 HA3           HAB    H    H         0.000     -6.725    5.172  -11.861
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
 HA3      OAY    n/a    CAW    START
 HA3      CAW    OAY    CAV    .
 HA3      NAX    CAW    OAZ    .
 HA3      HAX    NAX    .      .
 HA3      OAZ    NAX    HAZ    .
 HA3      HAZ    OAZ    .      .
 HA3      CAV    CAW    CAU    .
 HA3      SAS    CAV    .      .
 HA3      CAU    CAV    CAT    .
 HA3      HAU    CAU    .      .
 HA3      CAT    CAU    CAR    .
 HA3      HAT    CAT    .      .
 HA3      CAR    CAT    CAP    .
 HA3      CAP    CAR    NAO    .
 HA3      OAQ    CAP    .      .
 HA3      NAO    CAP    CAN    .
 HA3      CAK    NAO    HAK1   .
 HA3      HAK2   CAK    .      .
 HA3      HAK1   CAK    .      .
 HA3      CAN    NAO    CAM    .
 HA3      HAN1   CAN    .      .
 HA3      HAN2   CAN    .      .
 HA3      CAM    CAN    NAL    .
 HA3      HAM1   CAM    .      .
 HA3      HAM2   CAM    .      .
 HA3      NAL    CAM    CAG    .
 HA3      CAJ    NAL    NAI    .
 HA3      NAI    CAJ    CAH    .
 HA3      CAH    NAI    HAH    .
 HA3      HAH    CAH    .      .
 HA3      CAG    NAL    CAF    .
 HA3      CAF    CAG    CAE    .
 HA3      CAA    CAF    HAA    .
 HA3      HAA    CAA    .      .
 HA3      CAE    CAF    CAD    .
 HA3      HAE    CAE    .      .
 HA3      CAD    CAE    CAC    .
 HA3      HAD    CAD    .      .
 HA3      CAC    CAD    CAB    .
 HA3      HAC    CAC    .      .
 HA3      CAB    CAC    HAB    .
 HA3      HAB    CAB    .      END
 HA3      CAA    CAB    .    ADD
 HA3      CAG    CAH    .    ADD
 HA3      CAJ    CAK    .    ADD
 HA3      CAR    SAS    .    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
 HA3      CAA    CAB       single      1.390    0.020
 HA3      CAA    CAF       double      1.390    0.020
 HA3      CAB    CAC       double      1.390    0.020
 HA3      CAC    CAD       single      1.390    0.020
 HA3      CAD    CAE       double      1.390    0.020
 HA3      CAE    CAF       single      1.390    0.020
 HA3      CAF    CAG       single      1.490    0.020
 HA3      CAG    CAH       double      1.387    0.020
 HA3      CAG    NAL       single      1.337    0.020
 HA3      CAH    NAI       single      1.350    0.020
 HA3      NAI    CAJ       double      1.350    0.020
 HA3      CAJ    CAK       single      1.510    0.020
 HA3      CAJ    NAL       single      1.337    0.020
 HA3      CAK    NAO       single      1.455    0.020
 HA3      NAL    CAM       single      1.462    0.020
 HA3      CAM    CAN       single      1.524    0.020
 HA3      CAN    NAO       single      1.455    0.020
 HA3      NAO    CAP       single      1.330    0.020
 HA3      OAQ    CAP       double      1.220    0.020
 HA3      CAP    CAR       single      1.490    0.020
 HA3      CAR    SAS       single      1.745    0.020
 HA3      CAR    CAT       double      1.387    0.020
 HA3      SAS    CAV       single      1.745    0.020
 HA3      CAT    CAU       single      1.380    0.020
 HA3      CAU    CAV       double      1.387    0.020
 HA3      CAV    CAW       single      1.490    0.020
 HA3      CAW    OAY       double      1.220    0.020
 HA3      NAX    CAW       single      1.330    0.020
 HA3      OAZ    NAX       single      1.392    0.020
 HA3      HAA    CAA       single      1.083    0.020
 HA3      HAB    CAB       single      1.083    0.020
 HA3      HAC    CAC       single      1.083    0.020
 HA3      HAD    CAD       single      1.083    0.020
 HA3      HAE    CAE       single      1.083    0.020
 HA3      HAH    CAH       single      1.083    0.020
 HA3      HAK1   CAK       single      1.092    0.020
 HA3      HAK2   CAK       single      1.092    0.020
 HA3      HAM1   CAM       single      1.092    0.020
 HA3      HAM2   CAM       single      1.092    0.020
 HA3      HAN1   CAN       single      1.092    0.020
 HA3      HAN2   CAN       single      1.092    0.020
 HA3      HAT    CAT       single      1.083    0.020
 HA3      HAU    CAU       single      1.083    0.020
 HA3      HAX    NAX       single      1.010    0.020
 HA3      HAZ    OAZ       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
 HA3      OAY    CAW    NAX     123.000    3.000
 HA3      OAY    CAW    CAV     120.500    3.000
 HA3      NAX    CAW    CAV     120.000    3.000
 HA3      CAW    NAX    HAX     120.000    3.000
 HA3      CAW    NAX    OAZ     120.000    3.000
 HA3      HAX    NAX    OAZ     120.200    3.000
 HA3      NAX    OAZ    HAZ     120.000    3.000
 HA3      CAW    CAV    SAS     108.000    3.000
 HA3      CAW    CAV    CAU     126.000    3.000
 HA3      SAS    CAV    CAU     108.000    3.000
 HA3      CAV    SAS    CAR      91.902    3.000
 HA3      CAV    CAU    HAU     126.000    3.000
 HA3      CAV    CAU    CAT     108.000    3.000
 HA3      HAU    CAU    CAT     126.000    3.000
 HA3      CAU    CAT    HAT     126.000    3.000
 HA3      CAU    CAT    CAR     108.000    3.000
 HA3      HAT    CAT    CAR     126.000    3.000
 HA3      CAT    CAR    CAP     126.000    3.000
 HA3      CAT    CAR    SAS     108.000    3.000
 HA3      CAP    CAR    SAS     108.000    3.000
 HA3      CAR    CAP    OAQ     120.500    3.000
 HA3      CAR    CAP    NAO     120.000    3.000
 HA3      OAQ    CAP    NAO     123.000    3.000
 HA3      CAP    NAO    CAK     127.000    3.000
 HA3      CAP    NAO    CAN     127.000    3.000
 HA3      CAK    NAO    CAN     120.000    3.000
 HA3      NAO    CAK    HAK2    109.470    3.000
 HA3      NAO    CAK    HAK1    109.470    3.000
 HA3      NAO    CAK    CAJ     109.500    3.000
 HA3      HAK2   CAK    HAK1    107.900    3.000
 HA3      HAK2   CAK    CAJ     109.470    3.000
 HA3      HAK1   CAK    CAJ     109.470    3.000
 HA3      NAO    CAN    HAN1    109.470    3.000
 HA3      NAO    CAN    HAN2    109.470    3.000
 HA3      NAO    CAN    CAM     105.000    3.000
 HA3      HAN1   CAN    HAN2    107.900    3.000
 HA3      HAN1   CAN    CAM     109.470    3.000
 HA3      HAN2   CAN    CAM     109.470    3.000
 HA3      CAN    CAM    HAM1    109.470    3.000
 HA3      CAN    CAM    HAM2    109.470    3.000
 HA3      CAN    CAM    NAL     109.500    3.000
 HA3      HAM1   CAM    HAM2    107.900    3.000
 HA3      HAM1   CAM    NAL     109.500    3.000
 HA3      HAM2   CAM    NAL     109.500    3.000
 HA3      CAM    NAL    CAJ     126.000    3.000
 HA3      CAM    NAL    CAG     126.000    3.000
 HA3      CAJ    NAL    CAG     108.000    3.000
 HA3      NAL    CAJ    NAI     108.000    3.000
 HA3      NAL    CAJ    CAK     126.000    3.000
 HA3      NAI    CAJ    CAK     126.000    3.000
 HA3      CAJ    NAI    CAH     108.000    3.000
 HA3      NAI    CAH    HAH     126.000    3.000
 HA3      NAI    CAH    CAG     108.000    3.000
 HA3      HAH    CAH    CAG     126.000    3.000
 HA3      NAL    CAG    CAF     126.000    3.000
 HA3      NAL    CAG    CAH     108.000    3.000
 HA3      CAF    CAG    CAH     126.000    3.000
 HA3      CAG    CAF    CAA     120.000    3.000
 HA3      CAG    CAF    CAE     120.000    3.000
 HA3      CAA    CAF    CAE     120.000    3.000
 HA3      CAF    CAA    HAA     120.000    3.000
 HA3      CAF    CAA    CAB     120.000    3.000
 HA3      HAA    CAA    CAB     120.000    3.000
 HA3      CAF    CAE    HAE     120.000    3.000
 HA3      CAF    CAE    CAD     120.000    3.000
 HA3      HAE    CAE    CAD     120.000    3.000
 HA3      CAE    CAD    HAD     120.000    3.000
 HA3      CAE    CAD    CAC     120.000    3.000
 HA3      HAD    CAD    CAC     120.000    3.000
 HA3      CAD    CAC    HAC     120.000    3.000
 HA3      CAD    CAC    CAB     120.000    3.000
 HA3      HAC    CAC    CAB     120.000    3.000
 HA3      CAC    CAB    HAB     120.000    3.000
 HA3      CAC    CAB    CAA     120.000    3.000
 HA3      HAB    CAB    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
 HA3      CONST_1  OAY    CAW    NAX    OAZ        0.000    0.000   0
 HA3      var_1    CAW    NAX    OAZ    HAZ        4.880   20.000   1
 HA3      var_2    OAY    CAW    CAV    CAU     -165.825   20.000   1
 HA3      CONST_2  CAW    CAV    SAS    CAR      180.000    0.000   0
 HA3      CONST_3  CAW    CAV    CAU    CAT      180.000    0.000   0
 HA3      CONST_4  CAV    CAU    CAT    CAR        0.000    0.000   0
 HA3      CONST_5  CAU    CAT    CAR    CAP      180.000    0.000   0
 HA3      CONST_6  CAT    CAR    SAS    CAV        0.000    0.000   0
 HA3      var_3    CAT    CAR    CAP    NAO      -36.310   20.000   1
 HA3      CONST_7  CAR    CAP    NAO    CAN      180.000    0.000   0
 HA3      var_4    CAP    NAO    CAK    CAJ     -120.000   20.000   1
 HA3      var_5    CAP    NAO    CAN    CAM       90.000   20.000   1
 HA3      var_6    NAO    CAN    CAM    NAL       60.000   20.000   3
 HA3      var_7    CAN    CAM    NAL    CAG      150.000   20.000   1
 HA3      CONST_8  CAM    NAL    CAJ    NAI      180.000    0.000   0
 HA3      var_8    NAL    CAJ    CAK    NAO        0.000   20.000   2
 HA3      CONST_9  NAL    CAJ    NAI    CAH        0.000    0.000   0
 HA3      CONST_10 CAJ    NAI    CAH    CAG        0.000    0.000   0
 HA3      CONST_11 CAM    NAL    CAG    CAF        0.000    0.000   0
 HA3      CONST_12 NAL    CAG    CAH    NAI        0.000    0.000   0
 HA3      var_9    NAL    CAG    CAF    CAE       25.937   20.000   1
 HA3      CONST_13 CAG    CAF    CAA    CAB      180.000    0.000   0
 HA3      CONST_14 CAF    CAA    CAB    CAC        0.000    0.000   0
 HA3      CONST_15 CAG    CAF    CAE    CAD      180.000    0.000   0
 HA3      CONST_16 CAF    CAE    CAD    CAC        0.000    0.000   0
 HA3      CONST_17 CAE    CAD    CAC    CAB        0.000    0.000   0
 HA3      CONST_18 CAD    CAC    CAB    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
 HA3      plan-1    CAA       0.020
 HA3      plan-1    CAB       0.020
 HA3      plan-1    CAF       0.020
 HA3      plan-1    HAA       0.020
 HA3      plan-1    CAC       0.020
 HA3      plan-1    CAD       0.020
 HA3      plan-1    CAE       0.020
 HA3      plan-1    HAB       0.020
 HA3      plan-1    HAC       0.020
 HA3      plan-1    HAD       0.020
 HA3      plan-1    HAE       0.020
 HA3      plan-1    CAG       0.020
 HA3      plan-2    CAG       0.020
 HA3      plan-2    CAF       0.020
 HA3      plan-2    CAH       0.020
 HA3      plan-2    NAL       0.020
 HA3      plan-2    NAI       0.020
 HA3      plan-2    CAJ       0.020
 HA3      plan-2    HAH       0.020
 HA3      plan-2    CAK       0.020
 HA3      plan-2    CAM       0.020
 HA3      plan-3    NAO       0.020
 HA3      plan-3    CAK       0.020
 HA3      plan-3    CAN       0.020
 HA3      plan-3    CAP       0.020
 HA3      plan-4    CAP       0.020
 HA3      plan-4    NAO       0.020
 HA3      plan-4    OAQ       0.020
 HA3      plan-4    CAR       0.020
 HA3      plan-5    CAR       0.020
 HA3      plan-5    CAP       0.020
 HA3      plan-5    SAS       0.020
 HA3      plan-5    CAT       0.020
 HA3      plan-5    CAU       0.020
 HA3      plan-5    CAV       0.020
 HA3      plan-5    HAT       0.020
 HA3      plan-5    HAU       0.020
 HA3      plan-5    CAW       0.020
 HA3      plan-6    CAW       0.020
 HA3      plan-6    CAV       0.020
 HA3      plan-6    OAY       0.020
 HA3      plan-6    NAX       0.020
 HA3      plan-6    HAX       0.020
 HA3      plan-7    NAX       0.020
 HA3      plan-7    CAW       0.020
 HA3      plan-7    OAZ       0.020
 HA3      plan-7    HAX       0.020
# ------------------------------------------------------
