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
IRE      IRE '3-CHLORO-4-FLUORO-N-[(4Z)-7-METHOXY-' non-polymer        55  31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IRE
#
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
 IRE           FAB    F    F         0.000      0.000    0.000    0.000
 IRE           CAW    C    CR6       0.000     -1.348    0.063    0.057
 IRE           CAX    C    CR6       0.000     -2.043    0.823   -0.872
 IRE           CL     CL   CL        0.000     -1.179    1.693   -2.101
 IRE           CAG    C    CR16      0.000     -3.421    0.886   -0.823
 IRE           HAG    H    H         0.000     -3.964    1.475   -1.553
 IRE           CAD    C    CR16      0.000     -2.030   -0.634    1.040
 IRE           HAD    H    H         0.000     -1.482   -1.227    1.762
 IRE           CAE    C    CR16      0.000     -3.407   -0.575    1.103
 IRE           HAE    H    H         0.000     -3.939   -1.120    1.873
 IRE           CAY    C    CR6       0.000     -4.114    0.190    0.170
 IRE           NAS    N    N         0.000     -5.478    0.252    0.227
 IRE           C6     C    CR6       0.000     -6.093    1.416    0.100
 IRE           N1     N    NRD6      0.000     -5.389    2.556   -0.086
 IRE           C2     C    CR16      0.000     -5.977    3.710   -0.212
 IRE           H2     H    H         0.000     -5.359    4.588   -0.358
 IRE           N3     N    NR16      0.000     -7.321    3.870   -0.168
 IRE           H3     H    H         0.000     -7.732    4.819   -0.274
 IRE           C4     C    CR66      0.000     -8.152    2.776    0.016
 IRE           CAH    C    CR16      0.000     -9.531    2.905    0.065
 IRE           HAH    H    H         0.000     -9.989    3.880   -0.043
 IRE           CAZ    C    CR6       0.000    -10.319    1.783    0.252
 IRE           OAT    O    O2        0.000    -11.672    1.909    0.299
 IRE           CAA    C    CH3       0.000    -11.963    3.297    0.128
 IRE           HAA3   H    H         0.000    -11.505    3.853    0.905
 IRE           HAA2   H    H         0.000    -11.587    3.624   -0.807
 IRE           HAA1   H    H         0.000    -13.011    3.445    0.158
 IRE           C5     C    CR66      0.000     -7.564    1.505    0.158
 IRE           CAI    C    CR16      0.000     -8.363    0.381    0.347
 IRE           HAI    H    H         0.000     -7.912   -0.598    0.454
 IRE           CBA    C    CR6       0.000     -9.736    0.523    0.397
 IRE           OAV    O    O2        0.000    -10.524   -0.571    0.582
 IRE           CAK    C    CH2       0.000     -9.650   -1.697    0.686
 IRE           HAK1   H    H         0.000     -8.975   -1.556    1.533
 IRE           HAK2   H    H         0.000     -9.065   -1.789   -0.232
 IRE           CAJ    C    CH2       0.000    -10.477   -2.967    0.896
 IRE           HAJ1   H    H         0.000    -11.151   -3.106    0.048
 IRE           HAJ2   H    H         0.000    -11.062   -2.873    1.813
 IRE           CAN    C    CH2       0.000     -9.540   -4.172    1.007
 IRE           HAN1   H    H         0.000     -8.866   -4.031    1.855
 IRE           HAN2   H    H         0.000     -8.955   -4.264    0.090
 IRE           NBE    N    NT        0.000    -10.333   -5.392    1.209
 IRE           CAO    C    CH2       0.000    -11.277   -5.472    0.084
 IRE           HAO2   H    H         0.000    -10.727   -5.395   -0.856
 IRE           HAO1   H    H         0.000    -11.994   -4.652    0.154
 IRE           CAP    C    CH2       0.000     -9.410   -6.525    1.065
 IRE           HAP1   H    H         0.000     -8.693   -6.515    1.888
 IRE           HAP2   H    H         0.000     -8.875   -6.439    0.117
 IRE           CAM    C    CH2       0.000    -10.200   -7.835    1.090
 IRE           HAM1   H    H         0.000    -10.771   -7.894    2.019
 IRE           HAM2   H    H         0.000     -9.506   -8.676    1.037
 IRE           OAU    O    O2        0.000    -11.092   -7.881   -0.023
 IRE           CAL    C    CH2       0.000    -12.019   -6.807    0.135
 IRE           HAL2   H    H         0.000    -12.526   -6.907    1.097
 IRE           HAL1   H    H         0.000    -12.757   -6.846   -0.669
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
 IRE      FAB    n/a    CAW    START
 IRE      CAW    FAB    CAD    .
 IRE      CAX    CAW    CAG    .
 IRE      CL     CAX    .      .
 IRE      CAG    CAX    HAG    .
 IRE      HAG    CAG    .      .
 IRE      CAD    CAW    CAE    .
 IRE      HAD    CAD    .      .
 IRE      CAE    CAD    CAY    .
 IRE      HAE    CAE    .      .
 IRE      CAY    CAE    NAS    .
 IRE      NAS    CAY    C6     .
 IRE      C6     NAS    C5     .
 IRE      N1     C6     C2     .
 IRE      C2     N1     N3     .
 IRE      H2     C2     .      .
 IRE      N3     C2     C4     .
 IRE      H3     N3     .      .
 IRE      C4     N3     CAH    .
 IRE      CAH    C4     CAZ    .
 IRE      HAH    CAH    .      .
 IRE      CAZ    CAH    OAT    .
 IRE      OAT    CAZ    CAA    .
 IRE      CAA    OAT    HAA1   .
 IRE      HAA3   CAA    .      .
 IRE      HAA2   CAA    .      .
 IRE      HAA1   CAA    .      .
 IRE      C5     C6     CAI    .
 IRE      CAI    C5     CBA    .
 IRE      HAI    CAI    .      .
 IRE      CBA    CAI    OAV    .
 IRE      OAV    CBA    CAK    .
 IRE      CAK    OAV    CAJ    .
 IRE      HAK1   CAK    .      .
 IRE      HAK2   CAK    .      .
 IRE      CAJ    CAK    CAN    .
 IRE      HAJ1   CAJ    .      .
 IRE      HAJ2   CAJ    .      .
 IRE      CAN    CAJ    NBE    .
 IRE      HAN1   CAN    .      .
 IRE      HAN2   CAN    .      .
 IRE      NBE    CAN    CAP    .
 IRE      CAO    NBE    HAO1   .
 IRE      HAO2   CAO    .      .
 IRE      HAO1   CAO    .      .
 IRE      CAP    NBE    CAM    .
 IRE      HAP1   CAP    .      .
 IRE      HAP2   CAP    .      .
 IRE      CAM    CAP    OAU    .
 IRE      HAM1   CAM    .      .
 IRE      HAM2   CAM    .      .
 IRE      OAU    CAM    CAL    .
 IRE      CAL    OAU    HAL1   .
 IRE      HAL2   CAL    .      .
 IRE      HAL1   CAL    .      END
 IRE      CAO    CAL    .    ADD
 IRE      CBA    CAZ    .    ADD
 IRE      C5     C4     .    ADD
 IRE      CAY    CAG    .    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
 IRE      CAO    CAL       single      1.524    0.020
 IRE      CAO    NBE       single      1.469    0.020
 IRE      HAO1   CAO       single      1.092    0.020
 IRE      HAO2   CAO       single      1.092    0.020
 IRE      CAL    OAU       single      1.426    0.020
 IRE      HAL1   CAL       single      1.092    0.020
 IRE      HAL2   CAL       single      1.092    0.020
 IRE      OAU    CAM       single      1.426    0.020
 IRE      CAM    CAP       single      1.524    0.020
 IRE      HAM1   CAM       single      1.092    0.020
 IRE      HAM2   CAM       single      1.092    0.020
 IRE      CAP    NBE       single      1.469    0.020
 IRE      HAP1   CAP       single      1.092    0.020
 IRE      HAP2   CAP       single      1.092    0.020
 IRE      NBE    CAN       single      1.469    0.020
 IRE      CAN    CAJ       single      1.524    0.020
 IRE      HAN1   CAN       single      1.092    0.020
 IRE      HAN2   CAN       single      1.092    0.020
 IRE      CAJ    CAK       single      1.524    0.020
 IRE      HAJ1   CAJ       single      1.092    0.020
 IRE      HAJ2   CAJ       single      1.092    0.020
 IRE      CAK    OAV       single      1.426    0.020
 IRE      HAK1   CAK       single      1.092    0.020
 IRE      HAK2   CAK       single      1.092    0.020
 IRE      OAV    CBA       single      1.370    0.020
 IRE      CBA    CAZ       double      1.487    0.020
 IRE      CBA    CAI       single      1.390    0.020
 IRE      CAZ    CAH       single      1.390    0.020
 IRE      OAT    CAZ       single      1.370    0.020
 IRE      CAH    C4        double      1.390    0.020
 IRE      HAH    CAH       single      1.083    0.020
 IRE      CAA    OAT       single      1.426    0.020
 IRE      HAA1   CAA       single      1.059    0.020
 IRE      HAA2   CAA       single      1.059    0.020
 IRE      HAA3   CAA       single      1.059    0.020
 IRE      CAI    C5        double      1.390    0.020
 IRE      HAI    CAI       single      1.083    0.020
 IRE      C5     C4        single      1.490    0.020
 IRE      C5     C6        single      1.490    0.020
 IRE      C4     N3        single      1.337    0.020
 IRE      N3     C2        single      1.337    0.020
 IRE      H3     N3        single      1.040    0.020
 IRE      C2     N1        double      1.337    0.020
 IRE      H2     C2        single      1.083    0.020
 IRE      N1     C6        single      1.350    0.020
 IRE      C6     NAS       double      1.355    0.020
 IRE      NAS    CAY       single      1.400    0.020
 IRE      CAY    CAG       double      1.390    0.020
 IRE      CAY    CAE       single      1.390    0.020
 IRE      CAG    CAX       single      1.390    0.020
 IRE      HAG    CAG       single      1.083    0.020
 IRE      CL     CAX       single      1.795    0.020
 IRE      CAX    CAW       double      1.487    0.020
 IRE      CAW    FAB       single      1.345    0.020
 IRE      CAD    CAW       single      1.390    0.020
 IRE      CAE    CAD       double      1.390    0.020
 IRE      HAD    CAD       single      1.083    0.020
 IRE      HAE    CAE       single      1.083    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
 IRE      FAB    CAW    CAX     120.000    3.000
 IRE      FAB    CAW    CAD     120.000    3.000
 IRE      CAX    CAW    CAD     120.000    3.000
 IRE      CAW    CAX    CL      120.000    3.000
 IRE      CAW    CAX    CAG     120.000    3.000
 IRE      CL     CAX    CAG     120.000    3.000
 IRE      CAX    CAG    HAG     120.000    3.000
 IRE      CAX    CAG    CAY     120.000    3.000
 IRE      HAG    CAG    CAY     120.000    3.000
 IRE      CAW    CAD    HAD     120.000    3.000
 IRE      CAW    CAD    CAE     120.000    3.000
 IRE      HAD    CAD    CAE     120.000    3.000
 IRE      CAD    CAE    HAE     120.000    3.000
 IRE      CAD    CAE    CAY     120.000    3.000
 IRE      HAE    CAE    CAY     120.000    3.000
 IRE      CAE    CAY    NAS     120.000    3.000
 IRE      CAE    CAY    CAG     120.000    3.000
 IRE      NAS    CAY    CAG     120.000    3.000
 IRE      CAY    NAS    C6      120.000    3.000
 IRE      NAS    C6     N1      120.000    3.000
 IRE      NAS    C6     C5      120.000    3.000
 IRE      N1     C6     C5      120.000    3.000
 IRE      C6     N1     C2      120.000    3.000
 IRE      N1     C2     H2      120.000    3.000
 IRE      N1     C2     N3      120.000    3.000
 IRE      H2     C2     N3      120.000    3.000
 IRE      C2     N3     H3      120.000    3.000
 IRE      C2     N3     C4      120.000    3.000
 IRE      H3     N3     C4      120.000    3.000
 IRE      N3     C4     CAH     120.000    3.000
 IRE      N3     C4     C5      120.000    3.000
 IRE      CAH    C4     C5      120.000    3.000
 IRE      C4     CAH    HAH     120.000    3.000
 IRE      C4     CAH    CAZ     120.000    3.000
 IRE      HAH    CAH    CAZ     120.000    3.000
 IRE      CAH    CAZ    OAT     120.000    3.000
 IRE      CAH    CAZ    CBA     120.000    3.000
 IRE      OAT    CAZ    CBA     120.000    3.000
 IRE      CAZ    OAT    CAA     120.000    3.000
 IRE      OAT    CAA    HAA3    109.470    3.000
 IRE      OAT    CAA    HAA2    109.470    3.000
 IRE      OAT    CAA    HAA1    109.470    3.000
 IRE      HAA3   CAA    HAA2    109.470    3.000
 IRE      HAA3   CAA    HAA1    109.470    3.000
 IRE      HAA2   CAA    HAA1    109.470    3.000
 IRE      C6     C5     CAI     120.000    3.000
 IRE      C6     C5     C4      120.000    3.000
 IRE      CAI    C5     C4      120.000    3.000
 IRE      C5     CAI    HAI     120.000    3.000
 IRE      C5     CAI    CBA     120.000    3.000
 IRE      HAI    CAI    CBA     120.000    3.000
 IRE      CAI    CBA    OAV     120.000    3.000
 IRE      CAI    CBA    CAZ     120.000    3.000
 IRE      OAV    CBA    CAZ     120.000    3.000
 IRE      CBA    OAV    CAK     120.000    3.000
 IRE      OAV    CAK    HAK1    109.470    3.000
 IRE      OAV    CAK    HAK2    109.470    3.000
 IRE      OAV    CAK    CAJ     109.470    3.000
 IRE      HAK1   CAK    HAK2    107.900    3.000
 IRE      HAK1   CAK    CAJ     109.470    3.000
 IRE      HAK2   CAK    CAJ     109.470    3.000
 IRE      CAK    CAJ    HAJ1    109.470    3.000
 IRE      CAK    CAJ    HAJ2    109.470    3.000
 IRE      CAK    CAJ    CAN     111.000    3.000
 IRE      HAJ1   CAJ    HAJ2    107.900    3.000
 IRE      HAJ1   CAJ    CAN     109.470    3.000
 IRE      HAJ2   CAJ    CAN     109.470    3.000
 IRE      CAJ    CAN    HAN1    109.470    3.000
 IRE      CAJ    CAN    HAN2    109.470    3.000
 IRE      CAJ    CAN    NBE     109.470    3.000
 IRE      HAN1   CAN    HAN2    107.900    3.000
 IRE      HAN1   CAN    NBE     109.470    3.000
 IRE      HAN2   CAN    NBE     109.470    3.000
 IRE      CAN    NBE    CAO     109.470    3.000
 IRE      CAN    NBE    CAP     109.470    3.000
 IRE      CAO    NBE    CAP     109.470    3.000
 IRE      NBE    CAO    HAO2    109.470    3.000
 IRE      NBE    CAO    HAO1    109.470    3.000
 IRE      NBE    CAO    CAL     109.470    3.000
 IRE      HAO2   CAO    HAO1    107.900    3.000
 IRE      HAO2   CAO    CAL     109.470    3.000
 IRE      HAO1   CAO    CAL     109.470    3.000
 IRE      NBE    CAP    HAP1    109.470    3.000
 IRE      NBE    CAP    HAP2    109.470    3.000
 IRE      NBE    CAP    CAM     109.470    3.000
 IRE      HAP1   CAP    HAP2    107.900    3.000
 IRE      HAP1   CAP    CAM     109.470    3.000
 IRE      HAP2   CAP    CAM     109.470    3.000
 IRE      CAP    CAM    HAM1    109.470    3.000
 IRE      CAP    CAM    HAM2    109.470    3.000
 IRE      CAP    CAM    OAU     109.470    3.000
 IRE      HAM1   CAM    HAM2    107.900    3.000
 IRE      HAM1   CAM    OAU     109.470    3.000
 IRE      HAM2   CAM    OAU     109.470    3.000
 IRE      CAM    OAU    CAL     111.800    3.000
 IRE      OAU    CAL    HAL2    109.470    3.000
 IRE      OAU    CAL    HAL1    109.470    3.000
 IRE      OAU    CAL    CAO     109.470    3.000
 IRE      HAL2   CAL    HAL1    107.900    3.000
 IRE      HAL2   CAL    CAO     109.470    3.000
 IRE      HAL1   CAL    CAO     109.470    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
 IRE      CONST_1  FAB    CAW    CAX    CAG      180.000    0.000   0
 IRE      CONST_2  CAW    CAX    CAG    CAY        0.000    0.000   0
 IRE      CONST_3  FAB    CAW    CAD    CAE      180.000    0.000   0
 IRE      CONST_4  CAW    CAD    CAE    CAY        0.000    0.000   0
 IRE      CONST_5  CAD    CAE    CAY    NAS      180.000    0.000   0
 IRE      CONST_6  CAE    CAY    CAG    CAX        0.000    0.000   0
 IRE      var_1    CAE    CAY    NAS    C6       135.001   20.000   1
 IRE      CONST_7  CAY    NAS    C6     C5       179.967    0.000   0
 IRE      CONST_8  NAS    C6     N1     C2       180.000    0.000   0
 IRE      CONST_9  C6     N1     C2     N3         0.000    0.000   0
 IRE      CONST_10 N1     C2     N3     C4         0.000    0.000   0
 IRE      CONST_11 C2     N3     C4     CAH      180.000    0.000   0
 IRE      CONST_12 N3     C4     CAH    CAZ      180.000    0.000   0
 IRE      CONST_13 C4     CAH    CAZ    OAT      180.000    0.000   0
 IRE      var_2    CAH    CAZ    OAT    CAA        0.031   20.000   1
 IRE      var_3    CAZ    OAT    CAA    HAA1    -179.996   20.000   1
 IRE      CONST_14 NAS    C6     C5     CAI        0.000    0.000   0
 IRE      CONST_15 C6     C5     C4     N3         0.000    0.000   0
 IRE      CONST_16 C6     C5     CAI    CBA      180.000    0.000   0
 IRE      CONST_17 C5     CAI    CBA    OAV      180.000    0.000   0
 IRE      CONST_18 CAI    CBA    CAZ    CAH        0.000    0.000   0
 IRE      var_4    CAI    CBA    OAV    CAK       -0.063   20.000   1
 IRE      var_5    CBA    OAV    CAK    CAJ     -179.987   20.000   1
 IRE      var_6    OAV    CAK    CAJ    CAN     -179.972   20.000   3
 IRE      var_7    CAK    CAJ    CAN    NBE     -179.991   20.000   3
 IRE      var_8    CAJ    CAN    NBE    CAP      169.999   20.000   1
 IRE      var_9    CAN    NBE    CAO    CAL      180.000   20.000   1
 IRE      var_10   NBE    CAO    CAL    OAU      -60.000   20.000   3
 IRE      var_11   CAN    NBE    CAP    CAM      180.000   20.000   1
 IRE      var_12   NBE    CAP    CAM    OAU       60.000   20.000   3
 IRE      var_13   CAP    CAM    OAU    CAL      -60.000   20.000   1
 IRE      var_14   CAM    OAU    CAL    CAO       60.000   20.000   1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 IRE      chir_01  NBE    CAO    CAP    CAN       negativ
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
 IRE      plan-1    CBA       0.020
 IRE      plan-1    OAV       0.020
 IRE      plan-1    CAZ       0.020
 IRE      plan-1    CAI       0.020
 IRE      plan-1    CAH       0.020
 IRE      plan-1    OAT       0.020
 IRE      plan-1    C4        0.020
 IRE      plan-1    HAH       0.020
 IRE      plan-1    C5        0.020
 IRE      plan-1    HAI       0.020
 IRE      plan-1    C6        0.020
 IRE      plan-1    N3        0.020
 IRE      plan-1    C2        0.020
 IRE      plan-1    N1        0.020
 IRE      plan-1    H3        0.020
 IRE      plan-1    H2        0.020
 IRE      plan-1    NAS       0.020
 IRE      plan-1    CAY       0.020
 IRE      plan-2    CAY       0.020
 IRE      plan-2    NAS       0.020
 IRE      plan-2    CAG       0.020
 IRE      plan-2    CAE       0.020
 IRE      plan-2    CAX       0.020
 IRE      plan-2    CAW       0.020
 IRE      plan-2    CAD       0.020
 IRE      plan-2    HAG       0.020
 IRE      plan-2    CL        0.020
 IRE      plan-2    FAB       0.020
 IRE      plan-2    HAD       0.020
 IRE      plan-2    HAE       0.020
# ------------------------------------------------------
