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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
IW5 IW5 '4-[(E)-2-(4-aminophenyl)ethenyl]-2,6' non-polymer 30 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IW5
#
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
IW5 BRAD BR BR 0.000 0.000 0.000 0.000
IW5 CAO C CR6 0.000 -1.887 0.110 0.002
IW5 CAP C CR6 0.000 -2.512 1.354 0.002
IW5 CAN C CR6 0.000 -3.900 1.439 -0.001
IW5 BRAC BR BR 0.000 -4.742 3.133 -0.002
IW5 NAB N NH2 0.000 -1.741 2.519 0.005
IW5 HNAD H H 0.000 -0.725 2.470 0.007
IW5 HNAC H H 0.000 -2.184 3.435 0.004
IW5 CAL C CR16 0.000 -2.644 -1.043 -0.006
IW5 HAL H H 0.000 -2.158 -2.011 -0.014
IW5 CAR C CR6 0.000 -4.039 -0.960 -0.004
IW5 CAK C CR16 0.000 -4.663 0.291 -0.004
IW5 HAK H H 0.000 -5.744 0.359 -0.006
IW5 CAF C C1 0.000 -4.851 -2.189 -0.001
IW5 HAF H H 0.000 -5.926 -2.124 0.002
IW5 CAE C C1 0.000 -4.251 -3.391 -0.001
IW5 HAE H H 0.000 -3.176 -3.456 -0.004
IW5 CAQ C CR6 0.000 -5.063 -4.620 0.002
IW5 CAI C CR16 0.000 -4.440 -5.872 0.003
IW5 HAI H H 0.000 -3.359 -5.940 0.001
IW5 CAJ C CR16 0.000 -6.459 -4.538 0.005
IW5 HAJ H H 0.000 -6.945 -3.570 0.001
IW5 CAH C CR16 0.000 -7.214 -5.690 0.014
IW5 HAH H H 0.000 -8.295 -5.628 0.026
IW5 CAM C CR6 0.000 -6.591 -6.933 0.009
IW5 CAG C CR16 0.000 -5.203 -7.019 0.006
IW5 HAG H H 0.000 -4.721 -7.989 0.006
IW5 NAA N NH2 0.000 -7.361 -8.098 0.006
IW5 HNAB H H 0.000 -8.377 -8.050 0.008
IW5 HNAA H H 0.000 -6.917 -9.014 0.003
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
IW5 BRAD n/a CAO START
IW5 CAO BRAD CAL .
IW5 CAP CAO NAB .
IW5 CAN CAP BRAC .
IW5 BRAC CAN . .
IW5 NAB CAP HNAC .
IW5 HNAD NAB . .
IW5 HNAC NAB . .
IW5 CAL CAO CAR .
IW5 HAL CAL . .
IW5 CAR CAL CAF .
IW5 CAK CAR HAK .
IW5 HAK CAK . .
IW5 CAF CAR CAE .
IW5 HAF CAF . .
IW5 CAE CAF CAQ .
IW5 HAE CAE . .
IW5 CAQ CAE CAJ .
IW5 CAI CAQ HAI .
IW5 HAI CAI . .
IW5 CAJ CAQ CAH .
IW5 HAJ CAJ . .
IW5 CAH CAJ CAM .
IW5 HAH CAH . .
IW5 CAM CAH NAA .
IW5 CAG CAM HAG .
IW5 HAG CAG . .
IW5 NAA CAM HNAA .
IW5 HNAB NAA . .
IW5 HNAA NAA . END
IW5 CAG CAI . ADD
IW5 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
IW5 NAA CAM single 1.355 0.020
IW5 HNAA NAA single 1.010 0.020
IW5 HNAB NAA single 1.010 0.020
IW5 NAB CAP single 1.355 0.020
IW5 HNAC NAB single 1.010 0.020
IW5 HNAD NAB single 1.010 0.020
IW5 BRAC CAN single 1.890 0.020
IW5 CAO BRAD single 1.890 0.020
IW5 CAE CAF double 1.330 0.020
IW5 CAQ CAE single 1.480 0.020
IW5 HAE CAE single 1.077 0.020
IW5 CAF CAR single 1.480 0.020
IW5 HAF CAF single 1.077 0.020
IW5 CAG CAI double 1.390 0.020
IW5 CAG CAM single 1.390 0.020
IW5 HAG CAG single 1.083 0.020
IW5 CAH CAJ single 1.390 0.020
IW5 CAM CAH double 1.390 0.020
IW5 HAH CAH single 1.083 0.020
IW5 CAI CAQ single 1.390 0.020
IW5 HAI CAI single 1.083 0.020
IW5 CAJ CAQ double 1.390 0.020
IW5 HAJ CAJ single 1.083 0.020
IW5 CAK CAN double 1.390 0.020
IW5 CAK CAR single 1.390 0.020
IW5 HAK CAK single 1.083 0.020
IW5 CAL CAO single 1.390 0.020
IW5 CAR CAL double 1.390 0.020
IW5 HAL CAL single 1.083 0.020
IW5 CAN CAP single 1.487 0.020
IW5 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
IW5 BRAD CAO CAP 120.000 3.000
IW5 BRAD CAO CAL 120.000 3.000
IW5 CAP CAO CAL 120.000 3.000
IW5 CAO CAP CAN 120.000 3.000
IW5 CAO CAP NAB 120.000 3.000
IW5 CAN CAP NAB 120.000 3.000
IW5 CAP CAN BRAC 120.000 3.000
IW5 CAP CAN CAK 120.000 3.000
IW5 BRAC CAN CAK 120.000 3.000
IW5 CAP NAB HNAD 120.000 3.000
IW5 CAP NAB HNAC 120.000 3.000
IW5 HNAD NAB HNAC 120.000 3.000
IW5 CAO CAL HAL 120.000 3.000
IW5 CAO CAL CAR 120.000 3.000
IW5 HAL CAL CAR 120.000 3.000
IW5 CAL CAR CAK 120.000 3.000
IW5 CAL CAR CAF 120.000 3.000
IW5 CAK CAR CAF 120.000 3.000
IW5 CAR CAK HAK 120.000 3.000
IW5 CAR CAK CAN 120.000 3.000
IW5 HAK CAK CAN 120.000 3.000
IW5 CAR CAF HAF 120.000 3.000
IW5 CAR CAF CAE 120.000 3.000
IW5 HAF CAF CAE 120.000 3.000
IW5 CAF CAE HAE 120.000 3.000
IW5 CAF CAE CAQ 120.000 3.000
IW5 HAE CAE CAQ 120.000 3.000
IW5 CAE CAQ CAI 120.000 3.000
IW5 CAE CAQ CAJ 120.000 3.000
IW5 CAI CAQ CAJ 120.000 3.000
IW5 CAQ CAI HAI 120.000 3.000
IW5 CAQ CAI CAG 120.000 3.000
IW5 HAI CAI CAG 120.000 3.000
IW5 CAQ CAJ HAJ 120.000 3.000
IW5 CAQ CAJ CAH 120.000 3.000
IW5 HAJ CAJ CAH 120.000 3.000
IW5 CAJ CAH HAH 120.000 3.000
IW5 CAJ CAH CAM 120.000 3.000
IW5 HAH CAH CAM 120.000 3.000
IW5 CAH CAM CAG 120.000 3.000
IW5 CAH CAM NAA 120.000 3.000
IW5 CAG CAM NAA 120.000 3.000
IW5 CAM CAG HAG 120.000 3.000
IW5 CAM CAG CAI 120.000 3.000
IW5 HAG CAG CAI 120.000 3.000
IW5 CAM NAA HNAB 120.000 3.000
IW5 CAM NAA HNAA 120.000 3.000
IW5 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
IW5 CONST_1 BRAD CAO CAP NAB 0.000 0.000 0
IW5 CONST_2 CAO CAP CAN BRAC 180.000 0.000 0
IW5 CONST_3 CAO CAP NAB HNAC 179.952 0.000 0
IW5 CONST_4 BRAD CAO CAL CAR 180.000 0.000 0
IW5 CONST_5 CAO CAL CAR CAF 180.000 0.000 0
IW5 CONST_6 CAL CAR CAK CAN 0.000 0.000 0
IW5 CONST_7 CAR CAK CAN CAP 0.000 0.000 0
IW5 var_1 CAL CAR CAF CAE -0.045 20.000 1
IW5 CONST_8 CAR CAF CAE CAQ 180.000 0.000 0
IW5 var_2 CAF CAE CAQ CAJ -0.003 20.000 1
IW5 CONST_9 CAE CAQ CAI CAG 180.000 0.000 0
IW5 CONST_10 CAE CAQ CAJ CAH 180.000 0.000 0
IW5 CONST_11 CAQ CAJ CAH CAM 0.000 0.000 0
IW5 CONST_12 CAJ CAH CAM NAA 180.000 0.000 0
IW5 CONST_13 CAH CAM CAG CAI 0.000 0.000 0
IW5 CONST_14 CAM CAG CAI CAQ 0.000 0.000 0
IW5 CONST_15 CAH CAM NAA HNAA -179.987 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
IW5 plan-1 NAA 0.020
IW5 plan-1 CAM 0.020
IW5 plan-1 HNAA 0.020
IW5 plan-1 HNAB 0.020
IW5 plan-2 NAB 0.020
IW5 plan-2 CAP 0.020
IW5 plan-2 HNAC 0.020
IW5 plan-2 HNAD 0.020
IW5 plan-3 CAE 0.020
IW5 plan-3 CAF 0.020
IW5 plan-3 CAQ 0.020
IW5 plan-3 HAE 0.020
IW5 plan-3 CAR 0.020
IW5 plan-3 HAF 0.020
IW5 plan-4 CAG 0.020
IW5 plan-4 CAI 0.020
IW5 plan-4 CAM 0.020
IW5 plan-4 HAG 0.020
IW5 plan-4 CAH 0.020
IW5 plan-4 CAJ 0.020
IW5 plan-4 CAQ 0.020
IW5 plan-4 HAH 0.020
IW5 plan-4 HAI 0.020
IW5 plan-4 HAJ 0.020
IW5 plan-4 NAA 0.020
IW5 plan-4 CAE 0.020
IW5 plan-4 HNAB 0.020
IW5 plan-4 HNAA 0.020
IW5 plan-4 HAE 0.020
IW5 plan-5 CAK 0.020
IW5 plan-5 CAN 0.020
IW5 plan-5 CAR 0.020
IW5 plan-5 HAK 0.020
IW5 plan-5 CAL 0.020
IW5 plan-5 CAO 0.020
IW5 plan-5 CAP 0.020
IW5 plan-5 HAL 0.020
IW5 plan-5 BRAC 0.020
IW5 plan-5 BRAD 0.020
IW5 plan-5 NAB 0.020
IW5 plan-5 CAF 0.020
IW5 plan-5 HNAD 0.020
IW5 plan-5 HNAC 0.020
IW5 plan-5 HAF 0.020
# ------------------------------------------------------
|
