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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
IFA IFA '. ' non-polymer 39 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IFA
#
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
IFA OAB O O -0.500 0.000 0.000 0.000
IFA CAQ C C 0.000 -0.432 1.174 0.028
IFA OAP O O2 -0.500 0.370 2.134 0.039
IFA CAA C CH3 0.000 1.844 1.882 0.018
IFA HAA3 H H 0.000 2.377 2.804 0.015
IFA HAA2 H H 0.000 2.137 1.324 0.876
IFA HAA1 H H 0.000 2.113 1.332 -0.853
IFA CAN C CH2 0.000 -1.916 1.432 0.049
IFA HAN1 H H 0.000 -2.195 2.020 -0.827
IFA HAN2 H H 0.000 -2.176 1.984 0.955
IFA CAM C CH2 0.000 -2.665 0.098 0.031
IFA HAM1 H H 0.000 -2.384 -0.489 0.907
IFA HAM2 H H 0.000 -2.403 -0.454 -0.875
IFA NAO N NH1 0.000 -4.108 0.347 0.051
IFA HNAO H H 0.000 -4.456 1.295 0.073
IFA CAR C C 0.000 -4.972 -0.687 0.041
IFA OAC O O 0.000 -4.552 -1.829 0.013
IFA CAX C CR6 0.000 -6.425 -0.436 0.061
IFA CAL C CR16 0.000 -6.909 0.873 0.092
IFA HAL H H 0.000 -6.219 1.707 0.101
IFA CAV C CR6 0.000 -7.325 -1.510 0.050
IFA OAD O OH1 0.000 -6.862 -2.784 0.021
IFA HOAD H H 0.000 -6.766 -3.070 -0.898
IFA CAU C CR6 0.000 -8.693 -1.269 0.075
IFA IAG I I 0.000 -10.038 -2.876 0.067
IFA CAK C CR16 0.000 -9.169 0.025 0.106
IFA HAK H H 0.000 -10.236 0.207 0.125
IFA CAW C CR6 0.000 -8.280 1.102 0.111
IFA CAY C CR6 0.000 -8.798 2.492 0.145
IFA CAT C CR6 0.000 -9.780 2.894 -0.760
IFA FAF F F 0.000 -10.261 2.019 -1.671
IFA CAI C CR16 0.000 -8.303 3.400 1.078
IFA HAI H H 0.000 -7.535 3.094 1.777
IFA CAH C CR16 0.000 -8.791 4.690 1.110
IFA HAH H H 0.000 -8.408 5.394 1.838
IFA CAS C CR6 0.000 -9.770 5.086 0.212
IFA FAE F F 0.000 -10.245 6.349 0.248
IFA CAJ C CR16 0.000 -10.264 4.189 -0.721
IFA HAJ H H 0.000 -11.029 4.502 -1.420
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
IFA OAB n/a CAQ START
IFA CAQ OAB CAN .
IFA OAP CAQ CAA .
IFA CAA OAP HAA1 .
IFA HAA3 CAA . .
IFA HAA2 CAA . .
IFA HAA1 CAA . .
IFA CAN CAQ CAM .
IFA HAN1 CAN . .
IFA HAN2 CAN . .
IFA CAM CAN NAO .
IFA HAM1 CAM . .
IFA HAM2 CAM . .
IFA NAO CAM CAR .
IFA HNAO NAO . .
IFA CAR NAO CAX .
IFA OAC CAR . .
IFA CAX CAR CAV .
IFA CAL CAX HAL .
IFA HAL CAL . .
IFA CAV CAX CAU .
IFA OAD CAV HOAD .
IFA HOAD OAD . .
IFA CAU CAV CAK .
IFA IAG CAU . .
IFA CAK CAU CAW .
IFA HAK CAK . .
IFA CAW CAK CAY .
IFA CAY CAW CAI .
IFA CAT CAY FAF .
IFA FAF CAT . .
IFA CAI CAY CAH .
IFA HAI CAI . .
IFA CAH CAI CAS .
IFA HAH CAH . .
IFA CAS CAH CAJ .
IFA FAE CAS . .
IFA CAJ CAS HAJ .
IFA HAJ CAJ . END
IFA CAT CAJ . ADD
IFA CAW CAL . 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
IFA FAF CAT single 1.345 0.020
IFA CAT CAJ single 1.390 0.020
IFA CAT CAY double 1.487 0.020
IFA CAJ CAS double 1.390 0.020
IFA HAJ CAJ single 1.083 0.020
IFA FAE CAS single 1.345 0.020
IFA CAS CAH single 1.390 0.020
IFA CAH CAI double 1.390 0.020
IFA HAH CAH single 1.083 0.020
IFA CAI CAY single 1.390 0.020
IFA HAI CAI single 1.083 0.020
IFA CAY CAW single 1.487 0.020
IFA CAW CAL double 1.390 0.020
IFA CAW CAK single 1.390 0.020
IFA CAL CAX single 1.390 0.020
IFA HAL CAL single 1.083 0.020
IFA CAK CAU double 1.390 0.020
IFA HAK CAK single 1.083 0.020
IFA IAG CAU single 2.090 0.020
IFA CAU CAV single 1.487 0.020
IFA CAV CAX double 1.487 0.020
IFA OAD CAV single 1.362 0.020
IFA HOAD OAD single 0.967 0.020
IFA CAX CAR single 1.500 0.020
IFA OAC CAR double 1.220 0.020
IFA CAR NAO single 1.330 0.020
IFA NAO CAM single 1.450 0.020
IFA HNAO NAO single 1.010 0.020
IFA CAM CAN single 1.524 0.020
IFA HAM1 CAM single 1.092 0.020
IFA HAM2 CAM single 1.092 0.020
IFA CAN CAQ single 1.510 0.020
IFA HAN1 CAN single 1.092 0.020
IFA HAN2 CAN single 1.092 0.020
IFA OAP CAQ deloc 1.454 0.020
IFA CAQ OAB deloc 1.220 0.020
IFA CAA OAP single 1.426 0.020
IFA HAA1 CAA single 1.059 0.020
IFA HAA2 CAA single 1.059 0.020
IFA HAA3 CAA single 1.059 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
IFA OAB CAQ OAP 119.000 3.000
IFA OAB CAQ CAN 120.500 3.000
IFA OAP CAQ CAN 120.000 3.000
IFA CAQ OAP CAA 120.000 3.000
IFA OAP CAA HAA3 109.470 3.000
IFA OAP CAA HAA2 109.470 3.000
IFA OAP CAA HAA1 109.470 3.000
IFA HAA3 CAA HAA2 109.470 3.000
IFA HAA3 CAA HAA1 109.470 3.000
IFA HAA2 CAA HAA1 109.470 3.000
IFA CAQ CAN HAN1 109.470 3.000
IFA CAQ CAN HAN2 109.470 3.000
IFA CAQ CAN CAM 109.470 3.000
IFA HAN1 CAN HAN2 107.900 3.000
IFA HAN1 CAN CAM 109.470 3.000
IFA HAN2 CAN CAM 109.470 3.000
IFA CAN CAM HAM1 109.470 3.000
IFA CAN CAM HAM2 109.470 3.000
IFA CAN CAM NAO 112.000 3.000
IFA HAM1 CAM HAM2 107.900 3.000
IFA HAM1 CAM NAO 109.470 3.000
IFA HAM2 CAM NAO 109.470 3.000
IFA CAM NAO HNAO 118.500 3.000
IFA CAM NAO CAR 121.500 3.000
IFA HNAO NAO CAR 120.000 3.000
IFA NAO CAR OAC 123.000 3.000
IFA NAO CAR CAX 120.000 3.000
IFA OAC CAR CAX 120.500 3.000
IFA CAR CAX CAL 120.000 3.000
IFA CAR CAX CAV 120.000 3.000
IFA CAL CAX CAV 120.000 3.000
IFA CAX CAL HAL 120.000 3.000
IFA CAX CAL CAW 120.000 3.000
IFA HAL CAL CAW 120.000 3.000
IFA CAX CAV OAD 120.000 3.000
IFA CAX CAV CAU 120.000 3.000
IFA OAD CAV CAU 120.000 3.000
IFA CAV OAD HOAD 109.470 3.000
IFA CAV CAU IAG 120.000 3.000
IFA CAV CAU CAK 120.000 3.000
IFA IAG CAU CAK 120.000 3.000
IFA CAU CAK HAK 120.000 3.000
IFA CAU CAK CAW 120.000 3.000
IFA HAK CAK CAW 120.000 3.000
IFA CAK CAW CAY 120.000 3.000
IFA CAK CAW CAL 120.000 3.000
IFA CAY CAW CAL 120.000 3.000
IFA CAW CAY CAT 120.000 3.000
IFA CAW CAY CAI 120.000 3.000
IFA CAT CAY CAI 120.000 3.000
IFA CAY CAT FAF 120.000 3.000
IFA CAY CAT CAJ 120.000 3.000
IFA FAF CAT CAJ 120.000 3.000
IFA CAY CAI HAI 120.000 3.000
IFA CAY CAI CAH 120.000 3.000
IFA HAI CAI CAH 120.000 3.000
IFA CAI CAH HAH 120.000 3.000
IFA CAI CAH CAS 120.000 3.000
IFA HAH CAH CAS 120.000 3.000
IFA CAH CAS FAE 120.000 3.000
IFA CAH CAS CAJ 120.000 3.000
IFA FAE CAS CAJ 120.000 3.000
IFA CAS CAJ HAJ 120.000 3.000
IFA CAS CAJ CAT 120.000 3.000
IFA HAJ CAJ CAT 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
IFA var_1 OAB CAQ OAP CAA -0.007 20.000 1
IFA var_2 CAQ OAP CAA HAA1 59.093 20.000 1
IFA var_3 OAB CAQ CAN CAM 0.020 20.000 3
IFA var_4 CAQ CAN CAM NAO 179.996 20.000 3
IFA var_5 CAN CAM NAO CAR -179.948 20.000 3
IFA CONST_1 CAM NAO CAR CAX 180.000 0.000 0
IFA var_6 NAO CAR CAX CAV 179.991 20.000 1
IFA CONST_2 CAR CAX CAL CAW 180.000 0.000 0
IFA CONST_3 CAR CAX CAV CAU 180.000 0.000 0
IFA var_7 CAX CAV OAD HOAD -90.310 20.000 1
IFA CONST_4 CAX CAV CAU CAK 0.000 0.000 0
IFA CONST_5 CAV CAU CAK CAW 0.000 0.000 0
IFA CONST_6 CAU CAK CAW CAY 180.000 0.000 0
IFA CONST_7 CAK CAW CAL CAX 0.000 0.000 0
IFA CONST_8 CAK CAW CAY CAI 180.000 0.000 0
IFA CONST_9 CAW CAY CAT FAF 0.000 0.000 0
IFA CONST_10 CAY CAT CAJ CAS 0.000 0.000 0
IFA CONST_11 CAW CAY CAI CAH 180.000 0.000 0
IFA CONST_12 CAY CAI CAH CAS 0.000 0.000 0
IFA CONST_13 CAI CAH CAS CAJ 0.000 0.000 0
IFA CONST_14 CAH CAS CAJ CAT 0.000 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
IFA plan-1 CAT 0.020
IFA plan-1 FAF 0.020
IFA plan-1 CAJ 0.020
IFA plan-1 CAY 0.020
IFA plan-1 CAS 0.020
IFA plan-1 CAH 0.020
IFA plan-1 CAI 0.020
IFA plan-1 HAJ 0.020
IFA plan-1 FAE 0.020
IFA plan-1 HAH 0.020
IFA plan-1 HAI 0.020
IFA plan-1 CAW 0.020
IFA plan-2 CAW 0.020
IFA plan-2 CAY 0.020
IFA plan-2 CAL 0.020
IFA plan-2 CAK 0.020
IFA plan-2 CAU 0.020
IFA plan-2 CAV 0.020
IFA plan-2 CAX 0.020
IFA plan-2 HAL 0.020
IFA plan-2 HAK 0.020
IFA plan-2 IAG 0.020
IFA plan-2 OAD 0.020
IFA plan-2 CAR 0.020
IFA plan-3 CAR 0.020
IFA plan-3 CAX 0.020
IFA plan-3 OAC 0.020
IFA plan-3 NAO 0.020
IFA plan-3 HNAO 0.020
IFA plan-4 NAO 0.020
IFA plan-4 CAR 0.020
IFA plan-4 CAM 0.020
IFA plan-4 HNAO 0.020
IFA plan-5 CAQ 0.020
IFA plan-5 CAN 0.020
IFA plan-5 OAB 0.020
IFA plan-5 OAP 0.020
# ------------------------------------------------------
|
