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
IW3      IW3 '4-[(E)-2-(4-aminophenyl)ethenyl]-2,6' non-polymer        29  18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IW3
#
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
 IW3           BRAD   BR   BR        0.000      0.000    0.000    0.000
 IW3           CAP    C    CR6       0.000     -1.889   -0.106    0.007
 IW3           CAN    C    CR6       0.000     -2.514   -1.347    0.012
 IW3           CAO    C    CR6       0.000     -3.901   -1.431    0.005
 IW3           BRAC   BR   BR        0.000     -4.744   -3.123   -0.003
 IW3           OAB    O    OH1       0.000     -1.766   -2.483    0.011
 IW3           HOAB   H    H         0.000     -1.585   -2.748   -0.900
 IW3           CAL    C    CR16      0.000     -2.642    1.048    0.007
 IW3           HAL    H    H         0.000     -2.154    2.015    0.008
 IW3           CAR    C    CR6       0.000     -4.038    0.968    0.006
 IW3           CAK    C    CR16      0.000     -4.663   -0.282    0.005
 IW3           HAK    H    H         0.000     -5.744   -0.349    0.005
 IW3           CAF    C    C1        0.000     -4.848    2.199    0.006
 IW3           HAF    H    H         0.000     -5.923    2.136    0.006
 IW3           CAE    C    C1        0.000     -4.246    3.399    0.007
 IW3           HAE    H    H         0.000     -3.171    3.462    0.007
 IW3           CAQ    C    CR6       0.000     -5.057    4.629    0.006
 IW3           CAI    C    CR16      0.000     -4.432    5.881    0.007
 IW3           HAI    H    H         0.000     -3.351    5.947    0.009
 IW3           CAJ    C    CR16      0.000     -6.452    4.550    0.005
 IW3           HAJ    H    H         0.000     -6.940    3.583   -0.005
 IW3           CAH    C    CR16      0.000     -7.207    5.702    0.016
 IW3           HAH    H    H         0.000     -8.288    5.641    0.029
 IW3           CAM    C    CR6       0.000     -6.581    6.944    0.010
 IW3           CAG    C    CR16      0.000     -5.192    7.028    0.007
 IW3           HAG    H    H         0.000     -4.709    7.997    0.003
 IW3           NAA    N    NH2       0.000     -7.348    8.111    0.010
 IW3           HNAB   H    H         0.000     -8.365    8.065    0.015
 IW3           HNAA   H    H         0.000     -6.904    9.026    0.006
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
 IW3      BRAD   n/a    CAP    START
 IW3      CAP    BRAD   CAL    .
 IW3      CAN    CAP    OAB    .
 IW3      CAO    CAN    BRAC   .
 IW3      BRAC   CAO    .      .
 IW3      OAB    CAN    HOAB   .
 IW3      HOAB   OAB    .      .
 IW3      CAL    CAP    CAR    .
 IW3      HAL    CAL    .      .
 IW3      CAR    CAL    CAF    .
 IW3      CAK    CAR    HAK    .
 IW3      HAK    CAK    .      .
 IW3      CAF    CAR    CAE    .
 IW3      HAF    CAF    .      .
 IW3      CAE    CAF    CAQ    .
 IW3      HAE    CAE    .      .
 IW3      CAQ    CAE    CAJ    .
 IW3      CAI    CAQ    HAI    .
 IW3      HAI    CAI    .      .
 IW3      CAJ    CAQ    CAH    .
 IW3      HAJ    CAJ    .      .
 IW3      CAH    CAJ    CAM    .
 IW3      HAH    CAH    .      .
 IW3      CAM    CAH    NAA    .
 IW3      CAG    CAM    HAG    .
 IW3      HAG    CAG    .      .
 IW3      NAA    CAM    HNAA   .
 IW3      HNAB   NAA    .      .
 IW3      HNAA   NAA    .      END
 IW3      CAG    CAI    .    ADD
 IW3      CAK    CAO    .    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
 IW3      NAA    CAM       single      1.355    0.020
 IW3      HNAA   NAA       single      1.010    0.020
 IW3      HNAB   NAA       single      1.010    0.020
 IW3      OAB    CAN       single      1.362    0.020
 IW3      HOAB   OAB       single      0.967    0.020
 IW3      BRAC   CAO       single      1.890    0.020
 IW3      CAP    BRAD      single      1.890    0.020
 IW3      CAQ    CAE       single      1.480    0.020
 IW3      CAE    CAF       double      1.330    0.020
 IW3      HAE    CAE       single      1.077    0.020
 IW3      CAF    CAR       single      1.480    0.020
 IW3      HAF    CAF       single      1.077    0.020
 IW3      CAG    CAM       double      1.390    0.020
 IW3      CAG    CAI       single      1.390    0.020
 IW3      HAG    CAG       single      1.083    0.020
 IW3      CAM    CAH       single      1.390    0.020
 IW3      CAH    CAJ       double      1.390    0.020
 IW3      HAH    CAH       single      1.083    0.020
 IW3      CAI    CAQ       double      1.390    0.020
 IW3      HAI    CAI       single      1.083    0.020
 IW3      CAJ    CAQ       single      1.390    0.020
 IW3      HAJ    CAJ       single      1.083    0.020
 IW3      CAK    CAR       double      1.390    0.020
 IW3      CAK    CAO       single      1.390    0.020
 IW3      HAK    CAK       single      1.083    0.020
 IW3      CAR    CAL       single      1.390    0.020
 IW3      CAL    CAP       double      1.390    0.020
 IW3      HAL    CAL       single      1.083    0.020
 IW3      CAO    CAN       double      1.487    0.020
 IW3      CAN    CAP       single      1.487    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
 IW3      BRAD   CAP    CAN     120.000    3.000
 IW3      BRAD   CAP    CAL     120.000    3.000
 IW3      CAN    CAP    CAL     120.000    3.000
 IW3      CAP    CAN    CAO     120.000    3.000
 IW3      CAP    CAN    OAB     120.000    3.000
 IW3      CAO    CAN    OAB     120.000    3.000
 IW3      CAN    CAO    BRAC    120.000    3.000
 IW3      CAN    CAO    CAK     120.000    3.000
 IW3      BRAC   CAO    CAK     120.000    3.000
 IW3      CAN    OAB    HOAB    109.470    3.000
 IW3      CAP    CAL    HAL     120.000    3.000
 IW3      CAP    CAL    CAR     120.000    3.000
 IW3      HAL    CAL    CAR     120.000    3.000
 IW3      CAL    CAR    CAK     120.000    3.000
 IW3      CAL    CAR    CAF     120.000    3.000
 IW3      CAK    CAR    CAF     120.000    3.000
 IW3      CAR    CAK    HAK     120.000    3.000
 IW3      CAR    CAK    CAO     120.000    3.000
 IW3      HAK    CAK    CAO     120.000    3.000
 IW3      CAR    CAF    HAF     120.000    3.000
 IW3      CAR    CAF    CAE     120.000    3.000
 IW3      HAF    CAF    CAE     120.000    3.000
 IW3      CAF    CAE    HAE     120.000    3.000
 IW3      CAF    CAE    CAQ     120.000    3.000
 IW3      HAE    CAE    CAQ     120.000    3.000
 IW3      CAE    CAQ    CAI     120.000    3.000
 IW3      CAE    CAQ    CAJ     120.000    3.000
 IW3      CAI    CAQ    CAJ     120.000    3.000
 IW3      CAQ    CAI    HAI     120.000    3.000
 IW3      CAQ    CAI    CAG     120.000    3.000
 IW3      HAI    CAI    CAG     120.000    3.000
 IW3      CAQ    CAJ    HAJ     120.000    3.000
 IW3      CAQ    CAJ    CAH     120.000    3.000
 IW3      HAJ    CAJ    CAH     120.000    3.000
 IW3      CAJ    CAH    HAH     120.000    3.000
 IW3      CAJ    CAH    CAM     120.000    3.000
 IW3      HAH    CAH    CAM     120.000    3.000
 IW3      CAH    CAM    CAG     120.000    3.000
 IW3      CAH    CAM    NAA     120.000    3.000
 IW3      CAG    CAM    NAA     120.000    3.000
 IW3      CAM    CAG    HAG     120.000    3.000
 IW3      CAM    CAG    CAI     120.000    3.000
 IW3      HAG    CAG    CAI     120.000    3.000
 IW3      CAM    NAA    HNAB    120.000    3.000
 IW3      CAM    NAA    HNAA    120.000    3.000
 IW3      HNAB   NAA    HNAA    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
 IW3      CONST_1  BRAD   CAP    CAN    OAB        0.000    0.000   0
 IW3      CONST_2  CAP    CAN    CAO    BRAC     180.000    0.000   0
 IW3      var_1    CAP    CAN    OAB    HOAB     -89.457   20.000   1
 IW3      CONST_3  BRAD   CAP    CAL    CAR      180.000    0.000   0
 IW3      CONST_4  CAP    CAL    CAR    CAF      180.000    0.000   0
 IW3      CONST_5  CAL    CAR    CAK    CAO        0.000    0.000   0
 IW3      CONST_6  CAR    CAK    CAO    CAN        0.000    0.000   0
 IW3      var_2    CAL    CAR    CAF    CAE        0.054   20.000   1
 IW3      CONST_7  CAR    CAF    CAE    CAQ      179.955    0.000   0
 IW3      var_3    CAF    CAE    CAQ    CAJ       -0.009   20.000   1
 IW3      CONST_8  CAE    CAQ    CAI    CAG      180.000    0.000   0
 IW3      CONST_9  CAE    CAQ    CAJ    CAH      180.000    0.000   0
 IW3      CONST_10 CAQ    CAJ    CAH    CAM        0.000    0.000   0
 IW3      CONST_11 CAJ    CAH    CAM    NAA      180.000    0.000   0
 IW3      CONST_12 CAH    CAM    CAG    CAI        0.000    0.000   0
 IW3      CONST_13 CAM    CAG    CAI    CAQ        0.000    0.000   0
 IW3      CONST_14 CAH    CAM    NAA    HNAA    -179.992    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
 IW3      plan-1    NAA       0.020
 IW3      plan-1    CAM       0.020
 IW3      plan-1    HNAA      0.020
 IW3      plan-1    HNAB      0.020
 IW3      plan-2    CAE       0.020
 IW3      plan-2    CAF       0.020
 IW3      plan-2    CAQ       0.020
 IW3      plan-2    HAE       0.020
 IW3      plan-2    CAR       0.020
 IW3      plan-2    HAF       0.020
 IW3      plan-3    CAG       0.020
 IW3      plan-3    CAI       0.020
 IW3      plan-3    CAM       0.020
 IW3      plan-3    HAG       0.020
 IW3      plan-3    CAH       0.020
 IW3      plan-3    CAJ       0.020
 IW3      plan-3    CAQ       0.020
 IW3      plan-3    HAH       0.020
 IW3      plan-3    HAI       0.020
 IW3      plan-3    HAJ       0.020
 IW3      plan-3    NAA       0.020
 IW3      plan-3    CAE       0.020
 IW3      plan-3    HNAB      0.020
 IW3      plan-3    HNAA      0.020
 IW3      plan-3    HAE       0.020
 IW3      plan-4    CAK       0.020
 IW3      plan-4    CAO       0.020
 IW3      plan-4    CAR       0.020
 IW3      plan-4    HAK       0.020
 IW3      plan-4    CAL       0.020
 IW3      plan-4    CAN       0.020
 IW3      plan-4    CAP       0.020
 IW3      plan-4    HAL       0.020
 IW3      plan-4    OAB       0.020
 IW3      plan-4    BRAC      0.020
 IW3      plan-4    BRAD      0.020
 IW3      plan-4    CAF       0.020
 IW3      plan-4    HAF       0.020
# ------------------------------------------------------
