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
EXT      EXT '"{5-hydroxy-6-methyl-4-[(E)-{[2-(pho' non-polymer        35  23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_EXT
#
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
 EXT           OAS    O    OP       -0.666      0.000    0.000    0.000
 EXT           PAQ    P    P         0.000     -1.080   -1.032    0.243
 EXT           OAP    O    OP       -0.666     -0.549   -2.408   -0.092
 EXT           OAR    O    OP       -0.666     -1.496   -0.991    1.697
 EXT           OAT    O    O2        0.000     -2.352   -0.704   -0.688
 EXT           CAU    C    CH2       0.000     -3.015    0.561   -0.685
 EXT           HAU    H    H         0.000     -2.308    1.342   -0.971
 EXT           HAUA   H    H         0.000     -3.397    0.768    0.317
 EXT           CAV    C    CH2       0.000     -4.176    0.532   -1.680
 EXT           HAV    H    H         0.000     -3.804    0.239   -2.664
 EXT           HAVA   H    H         0.000     -4.626    1.525   -1.743
 EXT           NAW    N    N         0.000     -5.182   -0.433   -1.229
 EXT           CAB    C    C1        0.000     -6.360   -0.026   -0.885
 EXT           HAB    H    H         0.000     -6.602    1.022   -0.930
 EXT           CAA    C    CR6       0.000     -7.373   -0.998   -0.430
 EXT           CAN    C    CR6       0.000     -7.079   -2.370   -0.364
 EXT           OAO    O    OH1       0.000     -5.854   -2.832   -0.718
 EXT           HOAO   H    H         0.000     -5.277   -2.838    0.057
 EXT           CAL    C    CR6       0.000     -8.065   -3.245    0.070
 EXT           CAM    C    CH3       0.000     -7.769   -4.721    0.147
 EXT           HAMB   H    H         0.000     -6.741   -4.863    0.359
 EXT           HAMA   H    H         0.000     -8.352   -5.158    0.915
 EXT           HAM    H    H         0.000     -8.005   -5.177   -0.779
 EXT           NAJ    N    NRD6      0.000     -9.260   -2.803    0.404
 EXT           CAK    C    CR16      0.000     -9.574   -1.523    0.356
 EXT           HAK    H    H         0.000    -10.569   -1.207    0.646
 EXT           CAI    C    CR6       0.000     -8.655   -0.581   -0.057
 EXT           CAH    C    CH2       0.000     -9.029    0.879   -0.108
 EXT           HAH    H    H         0.000     -8.922    1.245   -1.131
 EXT           HAHA   H    H         0.000     -8.369    1.446    0.551
 EXT           OAG    O    O2        0.000    -10.383    1.039    0.318
 EXT           PAC    P    P         0.000    -11.117    2.471    0.389
 EXT           OAD    O    OP       -0.666    -11.245    3.042   -1.006
 EXT           OAE    O    OP       -0.666    -10.301    3.413    1.247
 EXT           OAF    O    OP       -0.666    -12.493    2.302    0.994
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
 EXT      OAS    n/a    PAQ    START
 EXT      PAQ    OAS    OAT    .
 EXT      OAP    PAQ    .      .
 EXT      OAR    PAQ    .      .
 EXT      OAT    PAQ    CAU    .
 EXT      CAU    OAT    CAV    .
 EXT      HAU    CAU    .      .
 EXT      HAUA   CAU    .      .
 EXT      CAV    CAU    NAW    .
 EXT      HAV    CAV    .      .
 EXT      HAVA   CAV    .      .
 EXT      NAW    CAV    CAB    .
 EXT      CAB    NAW    CAA    .
 EXT      HAB    CAB    .      .
 EXT      CAA    CAB    CAN    .
 EXT      CAN    CAA    CAL    .
 EXT      OAO    CAN    HOAO   .
 EXT      HOAO   OAO    .      .
 EXT      CAL    CAN    NAJ    .
 EXT      CAM    CAL    HAM    .
 EXT      HAMB   CAM    .      .
 EXT      HAMA   CAM    .      .
 EXT      HAM    CAM    .      .
 EXT      NAJ    CAL    CAK    .
 EXT      CAK    NAJ    CAI    .
 EXT      HAK    CAK    .      .
 EXT      CAI    CAK    CAH    .
 EXT      CAH    CAI    OAG    .
 EXT      HAH    CAH    .      .
 EXT      HAHA   CAH    .      .
 EXT      OAG    CAH    PAC    .
 EXT      PAC    OAG    OAF    .
 EXT      OAD    PAC    .      .
 EXT      OAE    PAC    .      .
 EXT      OAF    PAC    .      END
 EXT      CAA    CAI    .    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
 EXT      CAA    CAI       double      1.487    0.020
 EXT      CAA    CAB       single      1.480    0.020
 EXT      CAN    CAA       single      1.487    0.020
 EXT      CAB    NAW       double      1.260    0.020
 EXT      HAB    CAB       single      1.077    0.020
 EXT      OAE    PAC       deloc       1.510    0.020
 EXT      OAD    PAC       deloc       1.510    0.020
 EXT      OAF    PAC       deloc       1.510    0.020
 EXT      PAC    OAG       single      1.610    0.020
 EXT      OAG    CAH       single      1.426    0.020
 EXT      CAH    CAI       single      1.511    0.020
 EXT      HAH    CAH       single      1.092    0.020
 EXT      HAHA   CAH       single      1.092    0.020
 EXT      CAI    CAK       single      1.390    0.020
 EXT      CAK    NAJ       double      1.337    0.020
 EXT      NAJ    CAL       single      1.350    0.020
 EXT      HAK    CAK       single      1.083    0.020
 EXT      CAL    CAN       double      1.487    0.020
 EXT      CAM    CAL       single      1.506    0.020
 EXT      HAM    CAM       single      1.059    0.020
 EXT      HAMA   CAM       single      1.059    0.020
 EXT      HAMB   CAM       single      1.059    0.020
 EXT      OAO    CAN       single      1.362    0.020
 EXT      HOAO   OAO       single      0.967    0.020
 EXT      OAP    PAQ       deloc       1.510    0.020
 EXT      OAT    PAQ       single      1.610    0.020
 EXT      PAQ    OAS       deloc       1.510    0.020
 EXT      OAR    PAQ       deloc       1.510    0.020
 EXT      CAU    OAT       single      1.426    0.020
 EXT      CAV    CAU       single      1.524    0.020
 EXT      HAU    CAU       single      1.092    0.020
 EXT      HAUA   CAU       single      1.092    0.020
 EXT      NAW    CAV       single      1.455    0.020
 EXT      HAV    CAV       single      1.092    0.020
 EXT      HAVA   CAV       single      1.092    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
 EXT      OAS    PAQ    OAP     119.900    3.000
 EXT      OAS    PAQ    OAR     119.900    3.000
 EXT      OAS    PAQ    OAT     108.200    3.000
 EXT      OAP    PAQ    OAR     119.900    3.000
 EXT      OAP    PAQ    OAT     108.200    3.000
 EXT      OAR    PAQ    OAT     108.200    3.000
 EXT      PAQ    OAT    CAU     120.500    3.000
 EXT      OAT    CAU    HAU     109.470    3.000
 EXT      OAT    CAU    HAUA    109.470    3.000
 EXT      OAT    CAU    CAV     109.470    3.000
 EXT      HAU    CAU    HAUA    107.900    3.000
 EXT      HAU    CAU    CAV     109.470    3.000
 EXT      HAUA   CAU    CAV     109.470    3.000
 EXT      CAU    CAV    HAV     109.470    3.000
 EXT      CAU    CAV    HAVA    109.470    3.000
 EXT      CAU    CAV    NAW     105.000    3.000
 EXT      HAV    CAV    HAVA    107.900    3.000
 EXT      HAV    CAV    NAW     109.470    3.000
 EXT      HAVA   CAV    NAW     109.470    3.000
 EXT      CAV    NAW    CAB     120.000    3.000
 EXT      NAW    CAB    HAB     120.000    3.000
 EXT      NAW    CAB    CAA     120.000    3.000
 EXT      HAB    CAB    CAA     120.000    3.000
 EXT      CAB    CAA    CAN     120.000    3.000
 EXT      CAB    CAA    CAI     120.000    3.000
 EXT      CAN    CAA    CAI     120.000    3.000
 EXT      CAA    CAN    OAO     120.000    3.000
 EXT      CAA    CAN    CAL     120.000    3.000
 EXT      OAO    CAN    CAL     120.000    3.000
 EXT      CAN    OAO    HOAO    109.470    3.000
 EXT      CAN    CAL    CAM     120.000    3.000
 EXT      CAN    CAL    NAJ     120.000    3.000
 EXT      CAM    CAL    NAJ     120.000    3.000
 EXT      CAL    CAM    HAMB    109.470    3.000
 EXT      CAL    CAM    HAMA    109.470    3.000
 EXT      CAL    CAM    HAM     109.470    3.000
 EXT      HAMB   CAM    HAMA    109.470    3.000
 EXT      HAMB   CAM    HAM     109.470    3.000
 EXT      HAMA   CAM    HAM     109.470    3.000
 EXT      CAL    NAJ    CAK     120.000    3.000
 EXT      NAJ    CAK    HAK     120.000    3.000
 EXT      NAJ    CAK    CAI     120.000    3.000
 EXT      HAK    CAK    CAI     120.000    3.000
 EXT      CAK    CAI    CAH     120.000    3.000
 EXT      CAK    CAI    CAA     120.000    3.000
 EXT      CAH    CAI    CAA     120.000    3.000
 EXT      CAI    CAH    HAH     109.470    3.000
 EXT      CAI    CAH    HAHA    109.470    3.000
 EXT      CAI    CAH    OAG     109.470    3.000
 EXT      HAH    CAH    HAHA    107.900    3.000
 EXT      HAH    CAH    OAG     109.470    3.000
 EXT      HAHA   CAH    OAG     109.470    3.000
 EXT      CAH    OAG    PAC     120.500    3.000
 EXT      OAG    PAC    OAD     108.200    3.000
 EXT      OAG    PAC    OAE     108.200    3.000
 EXT      OAG    PAC    OAF     108.200    3.000
 EXT      OAD    PAC    OAE     119.900    3.000
 EXT      OAD    PAC    OAF     119.900    3.000
 EXT      OAE    PAC    OAF     119.900    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
 EXT      var_1    OAS    PAQ    OAT    CAU      -55.000   20.000   1
 EXT      var_2    PAQ    OAT    CAU    CAV     -179.965   20.000   1
 EXT      var_3    OAT    CAU    CAV    NAW       65.008   20.000   3
 EXT      var_4    CAU    CAV    NAW    CAB      115.050   20.000   1
 EXT      CONST_1  CAV    NAW    CAB    CAA     -179.963    0.000   0
 EXT      var_5    NAW    CAB    CAA    CAN       -0.049   20.000   1
 EXT      CONST_2  CAB    CAA    CAI    CAK      180.000    0.000   0
 EXT      CONST_3  CAB    CAA    CAN    CAL      180.000    0.000   0
 EXT      var_6    CAA    CAN    OAO    HOAO      89.998   20.000   1
 EXT      CONST_4  CAA    CAN    CAL    NAJ        0.000    0.000   0
 EXT      var_7    CAN    CAL    CAM    HAM      -89.457   20.000   1
 EXT      CONST_5  CAN    CAL    NAJ    CAK        0.000    0.000   0
 EXT      CONST_6  CAL    NAJ    CAK    CAI        0.000    0.000   0
 EXT      CONST_7  NAJ    CAK    CAI    CAH      180.000    0.000   0
 EXT      var_8    CAK    CAI    CAH    OAG        0.046   20.000   2
 EXT      var_9    CAI    CAH    OAG    PAC      179.987   20.000   1
 EXT      var_10   CAH    OAG    PAC    OAF     -174.982   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
 EXT      plan-1    CAA       0.020
 EXT      plan-1    CAB       0.020
 EXT      plan-1    CAI       0.020
 EXT      plan-1    CAN       0.020
 EXT      plan-1    NAJ       0.020
 EXT      plan-1    CAK       0.020
 EXT      plan-1    CAL       0.020
 EXT      plan-1    CAH       0.020
 EXT      plan-1    HAK       0.020
 EXT      plan-1    CAM       0.020
 EXT      plan-1    OAO       0.020
 EXT      plan-1    HAB       0.020
 EXT      plan-2    CAB       0.020
 EXT      plan-2    CAA       0.020
 EXT      plan-2    NAW       0.020
 EXT      plan-2    HAB       0.020
 EXT      plan-2    CAV       0.020
# ------------------------------------------------------
