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
IW4      IW4 '4-[(E)-2-(3-aminophenyl)ethenyl]-2,6' non-polymer        30  18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IW4
#
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
 IW4           BRAD   BR   BR        0.000      0.000    0.000    0.000
 IW4           CAO    C    CR6       0.000     -1.888    0.096    0.003
 IW4           CAP    C    CR6       0.000     -2.521    1.336    0.006
 IW4           CAN    C    CR6       0.000     -3.910    1.411    0.001
 IW4           BRAC   BR   BR        0.000     -4.765    3.098    0.005
 IW4           NAB    N    NH2       0.000     -1.760    2.506    0.012
 IW4           HNAD   H    H         0.000     -0.743    2.465    0.015
 IW4           HNAC   H    H         0.000     -2.210    3.419    0.014
 IW4           CAL    C    CR16      0.000     -2.637   -1.061   -0.010
 IW4           HAL    H    H         0.000     -2.144   -2.025   -0.022
 IW4           CAR    C    CR6       0.000     -4.032   -0.989   -0.007
 IW4           CAK    C    CR16      0.000     -4.665    0.258   -0.005
 IW4           HAK    H    H         0.000     -5.746    0.318   -0.009
 IW4           CAF    C    C1        0.000     -4.836   -2.224   -0.008
 IW4           HAF    H    H         0.000     -5.911   -2.167   -0.006
 IW4           CAE    C    C1        0.000     -4.227   -3.421   -0.010
 IW4           HAE    H    H         0.000     -3.151   -3.478   -0.011
 IW4           CAQ    C    CR6       0.000     -5.030   -4.657   -0.010
 IW4           CAI    C    CR16      0.000     -6.427   -4.586   -0.008
 IW4           HAI    H    H         0.000     -6.920   -3.622   -0.005
 IW4           CAG    C    CR16      0.000     -7.175   -5.744   -0.008
 IW4           HAG    H    H         0.000     -8.257   -5.687   -0.007
 IW4           CAJ    C    CR16      0.000     -4.400   -5.903   -0.001
 IW4           HAJ    H    H         0.000     -3.319   -5.965    0.010
 IW4           CAM    C    CR6       0.000     -5.163   -7.060   -0.007
 IW4           CAH    C    CR16      0.000     -6.551   -6.977   -0.010
 IW4           HAH    H    H         0.000     -7.145   -7.882   -0.014
 IW4           NAA    N    NH2       0.000     -4.537   -8.309    0.002
 IW4           HNAB   H    H         0.000     -5.085   -9.166   -0.003
 IW4           HNAA   H    H         0.000     -3.522   -8.382    0.014
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
 IW4      BRAD   n/a    CAO    START
 IW4      CAO    BRAD   CAL    .
 IW4      CAP    CAO    NAB    .
 IW4      CAN    CAP    BRAC   .
 IW4      BRAC   CAN    .      .
 IW4      NAB    CAP    HNAC   .
 IW4      HNAD   NAB    .      .
 IW4      HNAC   NAB    .      .
 IW4      CAL    CAO    CAR    .
 IW4      HAL    CAL    .      .
 IW4      CAR    CAL    CAF    .
 IW4      CAK    CAR    HAK    .
 IW4      HAK    CAK    .      .
 IW4      CAF    CAR    CAE    .
 IW4      HAF    CAF    .      .
 IW4      CAE    CAF    CAQ    .
 IW4      HAE    CAE    .      .
 IW4      CAQ    CAE    CAJ    .
 IW4      CAI    CAQ    CAG    .
 IW4      HAI    CAI    .      .
 IW4      CAG    CAI    HAG    .
 IW4      HAG    CAG    .      .
 IW4      CAJ    CAQ    CAM    .
 IW4      HAJ    CAJ    .      .
 IW4      CAM    CAJ    NAA    .
 IW4      CAH    CAM    HAH    .
 IW4      HAH    CAH    .      .
 IW4      NAA    CAM    HNAA   .
 IW4      HNAB   NAA    .      .
 IW4      HNAA   NAA    .      END
 IW4      CAG    CAH    .    ADD
 IW4      CAK    CAN    .    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
 IW4      NAA    CAM       single      1.355    0.020
 IW4      HNAA   NAA       single      1.010    0.020
 IW4      HNAB   NAA       single      1.010    0.020
 IW4      NAB    CAP       single      1.355    0.020
 IW4      HNAC   NAB       single      1.010    0.020
 IW4      HNAD   NAB       single      1.010    0.020
 IW4      BRAC   CAN       single      1.890    0.020
 IW4      CAO    BRAD      single      1.890    0.020
 IW4      CAE    CAF       double      1.330    0.020
 IW4      CAQ    CAE       single      1.480    0.020
 IW4      HAE    CAE       single      1.077    0.020
 IW4      CAF    CAR       single      1.480    0.020
 IW4      HAF    CAF       single      1.077    0.020
 IW4      CAG    CAI       double      1.390    0.020
 IW4      CAG    CAH       single      1.390    0.020
 IW4      HAG    CAG       single      1.083    0.020
 IW4      CAH    CAM       double      1.390    0.020
 IW4      HAH    CAH       single      1.083    0.020
 IW4      CAI    CAQ       single      1.390    0.020
 IW4      HAI    CAI       single      1.083    0.020
 IW4      CAJ    CAQ       double      1.390    0.020
 IW4      CAM    CAJ       single      1.390    0.020
 IW4      HAJ    CAJ       single      1.083    0.020
 IW4      CAK    CAN       double      1.390    0.020
 IW4      CAK    CAR       single      1.390    0.020
 IW4      HAK    CAK       single      1.083    0.020
 IW4      CAL    CAO       single      1.390    0.020
 IW4      CAR    CAL       double      1.390    0.020
 IW4      HAL    CAL       single      1.083    0.020
 IW4      CAN    CAP       single      1.487    0.020
 IW4      CAP    CAO       double      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
 IW4      BRAD   CAO    CAP     120.000    3.000
 IW4      BRAD   CAO    CAL     120.000    3.000
 IW4      CAP    CAO    CAL     120.000    3.000
 IW4      CAO    CAP    CAN     120.000    3.000
 IW4      CAO    CAP    NAB     120.000    3.000
 IW4      CAN    CAP    NAB     120.000    3.000
 IW4      CAP    CAN    BRAC    120.000    3.000
 IW4      CAP    CAN    CAK     120.000    3.000
 IW4      BRAC   CAN    CAK     120.000    3.000
 IW4      CAP    NAB    HNAD    120.000    3.000
 IW4      CAP    NAB    HNAC    120.000    3.000
 IW4      HNAD   NAB    HNAC    120.000    3.000
 IW4      CAO    CAL    HAL     120.000    3.000
 IW4      CAO    CAL    CAR     120.000    3.000
 IW4      HAL    CAL    CAR     120.000    3.000
 IW4      CAL    CAR    CAK     120.000    3.000
 IW4      CAL    CAR    CAF     120.000    3.000
 IW4      CAK    CAR    CAF     120.000    3.000
 IW4      CAR    CAK    HAK     120.000    3.000
 IW4      CAR    CAK    CAN     120.000    3.000
 IW4      HAK    CAK    CAN     120.000    3.000
 IW4      CAR    CAF    HAF     120.000    3.000
 IW4      CAR    CAF    CAE     120.000    3.000
 IW4      HAF    CAF    CAE     120.000    3.000
 IW4      CAF    CAE    HAE     120.000    3.000
 IW4      CAF    CAE    CAQ     120.000    3.000
 IW4      HAE    CAE    CAQ     120.000    3.000
 IW4      CAE    CAQ    CAI     120.000    3.000
 IW4      CAE    CAQ    CAJ     120.000    3.000
 IW4      CAI    CAQ    CAJ     120.000    3.000
 IW4      CAQ    CAI    HAI     120.000    3.000
 IW4      CAQ    CAI    CAG     120.000    3.000
 IW4      HAI    CAI    CAG     120.000    3.000
 IW4      CAI    CAG    HAG     120.000    3.000
 IW4      CAI    CAG    CAH     120.000    3.000
 IW4      HAG    CAG    CAH     120.000    3.000
 IW4      CAQ    CAJ    HAJ     120.000    3.000
 IW4      CAQ    CAJ    CAM     120.000    3.000
 IW4      HAJ    CAJ    CAM     120.000    3.000
 IW4      CAJ    CAM    CAH     120.000    3.000
 IW4      CAJ    CAM    NAA     120.000    3.000
 IW4      CAH    CAM    NAA     120.000    3.000
 IW4      CAM    CAH    HAH     120.000    3.000
 IW4      CAM    CAH    CAG     120.000    3.000
 IW4      HAH    CAH    CAG     120.000    3.000
 IW4      CAM    NAA    HNAB    120.000    3.000
 IW4      CAM    NAA    HNAA    120.000    3.000
 IW4      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
 IW4      CONST_1  BRAD   CAO    CAP    NAB        0.000    0.000   0
 IW4      CONST_2  CAO    CAP    CAN    BRAC     180.000    0.000   0
 IW4      CONST_3  CAO    CAP    NAB    HNAC     179.973    0.000   0
 IW4      CONST_4  BRAD   CAO    CAL    CAR      180.000    0.000   0
 IW4      CONST_5  CAO    CAL    CAR    CAF      180.000    0.000   0
 IW4      CONST_6  CAL    CAR    CAK    CAN        0.000    0.000   0
 IW4      CONST_7  CAR    CAK    CAN    CAP        0.000    0.000   0
 IW4      var_1    CAL    CAR    CAF    CAE        0.048   20.000   1
 IW4      CONST_8  CAR    CAF    CAE    CAQ      180.000    0.000   0
 IW4      var_2    CAF    CAE    CAQ    CAJ     -179.476   20.000   1
 IW4      CONST_9  CAE    CAQ    CAI    CAG      180.000    0.000   0
 IW4      CONST_10 CAQ    CAI    CAG    CAH        0.000    0.000   0
 IW4      CONST_11 CAI    CAG    CAH    CAM        0.000    0.000   0
 IW4      CONST_12 CAE    CAQ    CAJ    CAM      180.000    0.000   0
 IW4      CONST_13 CAQ    CAJ    CAM    NAA      180.000    0.000   0
 IW4      CONST_14 CAJ    CAM    CAH    CAG        0.000    0.000   0
 IW4      CONST_15 CAJ    CAM    NAA    HNAA       0.086    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
 IW4      plan-1    NAA       0.020
 IW4      plan-1    CAM       0.020
 IW4      plan-1    HNAA      0.020
 IW4      plan-1    HNAB      0.020
 IW4      plan-2    NAB       0.020
 IW4      plan-2    CAP       0.020
 IW4      plan-2    HNAC      0.020
 IW4      plan-2    HNAD      0.020
 IW4      plan-3    CAE       0.020
 IW4      plan-3    CAF       0.020
 IW4      plan-3    CAQ       0.020
 IW4      plan-3    HAE       0.020
 IW4      plan-3    CAR       0.020
 IW4      plan-3    HAF       0.020
 IW4      plan-4    CAG       0.020
 IW4      plan-4    CAH       0.020
 IW4      plan-4    CAI       0.020
 IW4      plan-4    HAG       0.020
 IW4      plan-4    CAJ       0.020
 IW4      plan-4    CAM       0.020
 IW4      plan-4    CAQ       0.020
 IW4      plan-4    HAH       0.020
 IW4      plan-4    HAI       0.020
 IW4      plan-4    HAJ       0.020
 IW4      plan-4    NAA       0.020
 IW4      plan-4    CAE       0.020
 IW4      plan-4    HNAB      0.020
 IW4      plan-4    HNAA      0.020
 IW4      plan-4    HAE       0.020
 IW4      plan-5    CAK       0.020
 IW4      plan-5    CAN       0.020
 IW4      plan-5    CAR       0.020
 IW4      plan-5    HAK       0.020
 IW4      plan-5    CAL       0.020
 IW4      plan-5    CAO       0.020
 IW4      plan-5    CAP       0.020
 IW4      plan-5    HAL       0.020
 IW4      plan-5    BRAC      0.020
 IW4      plan-5    BRAD      0.020
 IW4      plan-5    NAB       0.020
 IW4      plan-5    CAF       0.020
 IW4      plan-5    HNAD      0.020
 IW4      plan-5    HNAC      0.020
 IW4      plan-5    HAF       0.020
# ------------------------------------------------------
