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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
POZ POZ '. ' non-polymer 93 51 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_POZ
#
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
POZ FAF F F 0.000 0.000 0.000 0.000
POZ CAP C CR6 0.000 -0.533 0.268 1.213
POZ CBO C CR6 0.000 -1.906 0.376 1.357
POZ CBJ C CR16 0.000 -2.451 0.652 2.596
POZ HBJ H H 0.000 -3.525 0.746 2.707
POZ CAR C CR16 0.000 -1.628 0.807 3.696
POZ HAR H H 0.000 -2.057 1.010 4.669
POZ CBI C CR6 0.000 -0.254 0.705 3.553
POZ CAG C CR16 0.000 0.293 0.435 2.311
POZ HAG H H 0.000 1.367 0.356 2.198
POZ FAE F F 0.000 0.551 0.868 4.625
POZ CBY C CT 0.000 -2.805 0.207 0.160
POZ CBA C CH2 0.000 -2.453 1.261 -0.913
POZ HBAA H H 0.000 -1.850 0.854 -1.728
POZ HBA H H 0.000 -1.956 2.140 -0.498
POZ CBC C CH2 0.000 -2.637 -1.199 -0.421
POZ HBC H H 0.000 -1.603 -1.339 -0.741
POZ HBCA H H 0.000 -3.303 -1.320 -1.278
POZ NBV N NR5 0.000 -2.972 -2.192 0.603
POZ CAS C CR15 0.000 -3.875 -3.183 0.499
POZ HAS H H 0.000 -4.492 -3.393 -0.366
POZ NBD N NRD5 0.000 -3.879 -3.849 1.625
POZ NBE N NRD5 0.000 -2.422 -2.292 1.891
POZ CAQ C CR15 0.000 -3.000 -3.311 2.470
POZ HAQ H H 0.000 -2.798 -3.662 3.475
POZ OBH O O2 0.000 -4.169 0.418 0.542
POZ CBR C CH1 0.000 -4.709 1.544 -0.167
POZ HBR H H 0.000 -4.615 2.457 0.439
POZ CAV C CH2 0.000 -3.853 1.661 -1.453
POZ HAVA H H 0.000 -3.812 2.674 -1.858
POZ HAV H H 0.000 -4.153 0.967 -2.240
POZ CBB C CH2 0.000 -6.175 1.292 -0.526
POZ HBB H H 0.000 -6.267 0.321 -1.016
POZ HBBA H H 0.000 -6.523 2.075 -1.202
POZ OBG O O2 0.000 -6.965 1.303 0.666
POZ CBK C CR6 0.000 -8.301 1.094 0.521
POZ CAH C CR16 0.000 -9.127 1.091 1.636
POZ HAH H H 0.000 -8.707 1.256 2.620
POZ CAI C CR16 0.000 -8.837 0.881 -0.740
POZ HAI H H 0.000 -8.192 0.882 -1.610
POZ CAK C CR16 0.000 -10.195 0.668 -0.887
POZ HAK H H 0.000 -10.613 0.503 -1.873
POZ CBL C CR6 0.000 -11.021 0.666 0.228
POZ CAJ C CR16 0.000 -10.483 0.878 1.491
POZ HAJ H H 0.000 -11.128 0.877 2.361
POZ NBT N NT 0.000 -12.395 0.449 0.080
POZ CAW C CH2 0.000 -12.748 0.248 -1.332
POZ HAWA H H 0.000 -12.170 -0.586 -1.736
POZ HAW H H 0.000 -12.521 1.155 -1.897
POZ CAX C CH2 0.000 -13.169 1.556 0.661
POZ HAX H H 0.000 -12.947 2.478 0.120
POZ HAXA H H 0.000 -12.898 1.678 1.711
POZ CAZ C CH2 0.000 -14.663 1.245 0.550
POZ HAZ H H 0.000 -15.241 2.078 0.956
POZ HAZA H H 0.000 -14.890 0.338 1.115
POZ NBU N NT 0.000 -15.015 1.044 -0.863
POZ CAY C CH2 0.000 -14.243 -0.063 -1.443
POZ HAYA H H 0.000 -14.513 -0.185 -2.494
POZ HAY H H 0.000 -14.465 -0.986 -0.903
POZ CBM C CR6 0.000 -16.389 0.827 -1.011
POZ CAL C CR16 0.000 -17.296 1.762 -0.526
POZ HAL H H 0.000 -16.939 2.658 -0.033
POZ CAM C CR16 0.000 -16.848 -0.321 -1.643
POZ HAM H H 0.000 -16.141 -1.045 -2.029
POZ CAO C CR16 0.000 -18.204 -0.540 -1.777
POZ HAO H H 0.000 -18.562 -1.443 -2.257
POZ CBN C CR6 0.000 -19.110 0.397 -1.299
POZ CAN C CR16 0.000 -18.652 1.548 -0.673
POZ HAN H H 0.000 -19.358 2.279 -0.300
POZ NBW N NR5 0.000 -20.488 0.180 -1.448
POZ CAT C CR15 0.000 -21.487 1.022 -1.019
POZ HAT H H 0.000 -21.340 1.967 -0.511
POZ CBP C CR5 0.000 -21.061 -0.892 -2.032
POZ OAC O O 0.000 -20.477 -1.841 -2.524
POZ NBX N NR5 0.000 -22.397 -0.722 -1.966
POZ NBF N NRD5 0.000 -22.631 0.501 -1.324
POZ CBS C CH1 0.000 -23.415 -1.642 -2.479
POZ HBS H H 0.000 -22.925 -2.516 -2.930
POZ CBQ C CH1 0.000 -24.260 -0.930 -3.537
POZ HBQ H H 0.000 -25.024 -1.621 -3.922
POZ OAD O OH1 0.000 -24.898 0.207 -2.951
POZ HOAD H H 0.000 -24.226 0.814 -2.613
POZ CAB C CH3 0.000 -23.360 -0.473 -4.686
POZ HABB H H 0.000 -22.887 -1.315 -5.122
POZ HABA H H 0.000 -23.944 0.021 -5.419
POZ HAB H H 0.000 -22.623 0.192 -4.316
POZ CAU C CH2 0.000 -24.316 -2.099 -1.330
POZ HAU H H 0.000 -25.128 -2.713 -1.726
POZ HAUA H H 0.000 -24.734 -1.225 -0.827
POZ CAA C CH3 0.000 -23.495 -2.919 -0.333
POZ HAAB H H 0.000 -23.088 -3.768 -0.820
POZ HAAA H H 0.000 -22.706 -2.325 0.053
POZ HAA H H 0.000 -24.116 -3.237 0.465
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
POZ FAF n/a CAP START
POZ CAP FAF CBO .
POZ CBO CAP CBY .
POZ CBJ CBO CAR .
POZ HBJ CBJ . .
POZ CAR CBJ CBI .
POZ HAR CAR . .
POZ CBI CAR FAE .
POZ CAG CBI HAG .
POZ HAG CAG . .
POZ FAE CBI . .
POZ CBY CBO OBH .
POZ CBA CBY HBA .
POZ HBAA CBA . .
POZ HBA CBA . .
POZ CBC CBY NBV .
POZ HBC CBC . .
POZ HBCA CBC . .
POZ NBV CBC NBE .
POZ CAS NBV NBD .
POZ HAS CAS . .
POZ NBD CAS . .
POZ NBE NBV CAQ .
POZ CAQ NBE HAQ .
POZ HAQ CAQ . .
POZ OBH CBY CBR .
POZ CBR OBH CBB .
POZ HBR CBR . .
POZ CAV CBR HAV .
POZ HAVA CAV . .
POZ HAV CAV . .
POZ CBB CBR OBG .
POZ HBB CBB . .
POZ HBBA CBB . .
POZ OBG CBB CBK .
POZ CBK OBG CAI .
POZ CAH CBK HAH .
POZ HAH CAH . .
POZ CAI CBK CAK .
POZ HAI CAI . .
POZ CAK CAI CBL .
POZ HAK CAK . .
POZ CBL CAK NBT .
POZ CAJ CBL HAJ .
POZ HAJ CAJ . .
POZ NBT CBL CAX .
POZ CAW NBT HAW .
POZ HAWA CAW . .
POZ HAW CAW . .
POZ CAX NBT CAZ .
POZ HAX CAX . .
POZ HAXA CAX . .
POZ CAZ CAX NBU .
POZ HAZ CAZ . .
POZ HAZA CAZ . .
POZ NBU CAZ CBM .
POZ CAY NBU HAY .
POZ HAYA CAY . .
POZ HAY CAY . .
POZ CBM NBU CAM .
POZ CAL CBM HAL .
POZ HAL CAL . .
POZ CAM CBM CAO .
POZ HAM CAM . .
POZ CAO CAM CBN .
POZ HAO CAO . .
POZ CBN CAO NBW .
POZ CAN CBN HAN .
POZ HAN CAN . .
POZ NBW CBN CBP .
POZ CAT NBW HAT .
POZ HAT CAT . .
POZ CBP NBW NBX .
POZ OAC CBP . .
POZ NBX CBP CBS .
POZ NBF NBX . .
POZ CBS NBX CAU .
POZ HBS CBS . .
POZ CBQ CBS CAB .
POZ HBQ CBQ . .
POZ OAD CBQ HOAD .
POZ HOAD OAD . .
POZ CAB CBQ HAB .
POZ HABB CAB . .
POZ HABA CAB . .
POZ HAB CAB . .
POZ CAU CBS CAA .
POZ HAU CAU . .
POZ HAUA CAU . .
POZ CAA CAU HAA .
POZ HAAB CAA . .
POZ HAAA CAA . .
POZ HAA CAA . END
POZ CAG CAP . ADD
POZ CAH CAJ . ADD
POZ CAL CAN . ADD
POZ CAQ NBD . ADD
POZ CAT NBF . ADD
POZ CAV CBA . ADD
POZ CAW CAY . 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
POZ CAA CAU single 1.513 0.020
POZ HAA CAA single 1.059 0.020
POZ HAAA CAA single 1.059 0.020
POZ HAAB CAA single 1.059 0.020
POZ CAB CBQ single 1.524 0.020
POZ HAB CAB single 1.059 0.020
POZ HABA CAB single 1.059 0.020
POZ HABB CAB single 1.059 0.020
POZ OAC CBP double 1.285 0.020
POZ OAD CBQ single 1.432 0.020
POZ HOAD OAD single 0.967 0.020
POZ FAE CBI single 1.345 0.020
POZ CAP FAF single 1.345 0.020
POZ CAG CBI double 1.390 0.020
POZ CAG CAP single 1.390 0.020
POZ HAG CAG single 1.083 0.020
POZ CAH CBK double 1.390 0.020
POZ CAH CAJ single 1.390 0.020
POZ HAH CAH single 1.083 0.020
POZ CAI CBK single 1.390 0.020
POZ CAK CAI double 1.390 0.020
POZ HAI CAI single 1.083 0.020
POZ CAJ CBL double 1.390 0.020
POZ HAJ CAJ single 1.083 0.020
POZ CBL CAK single 1.390 0.020
POZ HAK CAK single 1.083 0.020
POZ CAL CBM double 1.390 0.020
POZ CAL CAN single 1.390 0.020
POZ HAL CAL single 1.083 0.020
POZ CAM CBM single 1.390 0.020
POZ CAO CAM double 1.390 0.020
POZ HAM CAM single 1.083 0.020
POZ CAN CBN double 1.390 0.020
POZ HAN CAN single 1.083 0.020
POZ CBN CAO single 1.390 0.020
POZ HAO CAO single 1.083 0.020
POZ CBO CAP double 1.487 0.020
POZ CAQ NBD single 1.350 0.020
POZ CAQ NBE double 1.350 0.020
POZ HAQ CAQ single 1.083 0.020
POZ CAR CBJ double 1.390 0.020
POZ CBI CAR single 1.390 0.020
POZ HAR CAR single 1.083 0.020
POZ NBD CAS double 1.350 0.020
POZ CAS NBV single 1.337 0.020
POZ HAS CAS single 1.083 0.020
POZ CAT NBW single 1.337 0.020
POZ CAT NBF double 1.350 0.020
POZ HAT CAT single 1.083 0.020
POZ CAU CBS single 1.524 0.020
POZ HAU CAU single 1.092 0.020
POZ HAUA CAU single 1.092 0.020
POZ CAV CBA single 1.524 0.020
POZ CAV CBR single 1.524 0.020
POZ HAV CAV single 1.092 0.020
POZ HAVA CAV single 1.092 0.020
POZ CAW NBT single 1.469 0.020
POZ CAW CAY single 1.524 0.020
POZ HAW CAW single 1.092 0.020
POZ HAWA CAW single 1.092 0.020
POZ CAX NBT single 1.469 0.020
POZ CAZ CAX single 1.524 0.020
POZ HAX CAX single 1.092 0.020
POZ HAXA CAX single 1.092 0.020
POZ CAY NBU single 1.469 0.020
POZ HAY CAY single 1.092 0.020
POZ HAYA CAY single 1.092 0.020
POZ NBU CAZ single 1.469 0.020
POZ HAZ CAZ single 1.092 0.020
POZ HAZA CAZ single 1.092 0.020
POZ CBA CBY single 1.524 0.020
POZ HBA CBA single 1.092 0.020
POZ HBAA CBA single 1.092 0.020
POZ CBB CBR single 1.524 0.020
POZ OBG CBB single 1.426 0.020
POZ HBB CBB single 1.092 0.020
POZ HBBA CBB single 1.092 0.020
POZ CBC CBY single 1.524 0.020
POZ NBV CBC single 1.462 0.020
POZ HBC CBC single 1.092 0.020
POZ HBCA CBC single 1.092 0.020
POZ NBE NBV single 1.402 0.020
POZ NBF NBX single 1.402 0.020
POZ CBK OBG single 1.370 0.020
POZ OBH CBY single 1.426 0.020
POZ CBR OBH single 1.426 0.020
POZ CBJ CBO single 1.390 0.020
POZ HBJ CBJ single 1.083 0.020
POZ NBT CBL single 1.405 0.020
POZ CBM NBU single 1.405 0.020
POZ NBW CBN single 1.337 0.020
POZ CBY CBO single 1.500 0.020
POZ CBP NBW single 1.337 0.020
POZ NBX CBP single 1.337 0.020
POZ CBQ CBS single 1.524 0.020
POZ HBQ CBQ single 1.099 0.020
POZ HBR CBR single 1.099 0.020
POZ CBS NBX single 1.485 0.020
POZ HBS CBS single 1.099 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
POZ FAF CAP CBO 120.000 3.000
POZ FAF CAP CAG 120.000 3.000
POZ CBO CAP CAG 120.000 3.000
POZ CAP CBO CBJ 120.000 3.000
POZ CAP CBO CBY 120.000 3.000
POZ CBJ CBO CBY 120.000 3.000
POZ CBO CBJ HBJ 120.000 3.000
POZ CBO CBJ CAR 120.000 3.000
POZ HBJ CBJ CAR 120.000 3.000
POZ CBJ CAR HAR 120.000 3.000
POZ CBJ CAR CBI 120.000 3.000
POZ HAR CAR CBI 120.000 3.000
POZ CAR CBI CAG 120.000 3.000
POZ CAR CBI FAE 120.000 3.000
POZ CAG CBI FAE 120.000 3.000
POZ CBI CAG HAG 120.000 3.000
POZ CBI CAG CAP 120.000 3.000
POZ HAG CAG CAP 120.000 3.000
POZ CBO CBY CBA 109.500 3.000
POZ CBO CBY CBC 109.500 3.000
POZ CBO CBY OBH 109.500 3.000
POZ CBA CBY CBC 111.000 3.000
POZ CBA CBY OBH 109.470 3.000
POZ CBC CBY OBH 109.470 3.000
POZ CBY CBA HBAA 109.470 3.000
POZ CBY CBA HBA 109.470 3.000
POZ CBY CBA CAV 111.000 3.000
POZ HBAA CBA HBA 107.900 3.000
POZ HBAA CBA CAV 109.470 3.000
POZ HBA CBA CAV 109.470 3.000
POZ CBY CBC HBC 109.470 3.000
POZ CBY CBC HBCA 109.470 3.000
POZ CBY CBC NBV 109.500 3.000
POZ HBC CBC HBCA 107.900 3.000
POZ HBC CBC NBV 109.500 3.000
POZ HBCA CBC NBV 109.500 3.000
POZ CBC NBV CAS 126.000 3.000
POZ CBC NBV NBE 108.000 3.000
POZ CAS NBV NBE 108.000 3.000
POZ NBV CAS HAS 126.000 3.000
POZ NBV CAS NBD 108.000 3.000
POZ HAS CAS NBD 126.000 3.000
POZ CAS NBD CAQ 108.000 3.000
POZ NBV NBE CAQ 108.000 3.000
POZ NBE CAQ HAQ 126.000 3.000
POZ NBE CAQ NBD 108.000 3.000
POZ HAQ CAQ NBD 126.000 3.000
POZ CBY OBH CBR 111.800 3.000
POZ OBH CBR HBR 109.470 3.000
POZ OBH CBR CAV 109.470 3.000
POZ OBH CBR CBB 109.470 3.000
POZ HBR CBR CAV 108.340 3.000
POZ HBR CBR CBB 108.340 3.000
POZ CAV CBR CBB 109.470 3.000
POZ CBR CAV HAVA 109.470 3.000
POZ CBR CAV HAV 109.470 3.000
POZ CBR CAV CBA 111.000 3.000
POZ HAVA CAV HAV 107.900 3.000
POZ HAVA CAV CBA 109.470 3.000
POZ HAV CAV CBA 109.470 3.000
POZ CBR CBB HBB 109.470 3.000
POZ CBR CBB HBBA 109.470 3.000
POZ CBR CBB OBG 109.470 3.000
POZ HBB CBB HBBA 107.900 3.000
POZ HBB CBB OBG 109.470 3.000
POZ HBBA CBB OBG 109.470 3.000
POZ CBB OBG CBK 120.000 3.000
POZ OBG CBK CAH 120.000 3.000
POZ OBG CBK CAI 120.000 3.000
POZ CAH CBK CAI 120.000 3.000
POZ CBK CAH HAH 120.000 3.000
POZ CBK CAH CAJ 120.000 3.000
POZ HAH CAH CAJ 120.000 3.000
POZ CBK CAI HAI 120.000 3.000
POZ CBK CAI CAK 120.000 3.000
POZ HAI CAI CAK 120.000 3.000
POZ CAI CAK HAK 120.000 3.000
POZ CAI CAK CBL 120.000 3.000
POZ HAK CAK CBL 120.000 3.000
POZ CAK CBL CAJ 120.000 3.000
POZ CAK CBL NBT 120.000 3.000
POZ CAJ CBL NBT 120.000 3.000
POZ CBL CAJ HAJ 120.000 3.000
POZ CBL CAJ CAH 120.000 3.000
POZ HAJ CAJ CAH 120.000 3.000
POZ CBL NBT CAW 109.500 3.000
POZ CBL NBT CAX 109.500 3.000
POZ CAW NBT CAX 109.470 3.000
POZ NBT CAW HAWA 109.470 3.000
POZ NBT CAW HAW 109.470 3.000
POZ NBT CAW CAY 109.470 3.000
POZ HAWA CAW HAW 107.900 3.000
POZ HAWA CAW CAY 109.470 3.000
POZ HAW CAW CAY 109.470 3.000
POZ NBT CAX HAX 109.470 3.000
POZ NBT CAX HAXA 109.470 3.000
POZ NBT CAX CAZ 109.470 3.000
POZ HAX CAX HAXA 107.900 3.000
POZ HAX CAX CAZ 109.470 3.000
POZ HAXA CAX CAZ 109.470 3.000
POZ CAX CAZ HAZ 109.470 3.000
POZ CAX CAZ HAZA 109.470 3.000
POZ CAX CAZ NBU 109.470 3.000
POZ HAZ CAZ HAZA 107.900 3.000
POZ HAZ CAZ NBU 109.470 3.000
POZ HAZA CAZ NBU 109.470 3.000
POZ CAZ NBU CAY 109.470 3.000
POZ CAZ NBU CBM 109.500 3.000
POZ CAY NBU CBM 109.500 3.000
POZ NBU CAY HAYA 109.470 3.000
POZ NBU CAY HAY 109.470 3.000
POZ NBU CAY CAW 109.470 3.000
POZ HAYA CAY HAY 107.900 3.000
POZ HAYA CAY CAW 109.470 3.000
POZ HAY CAY CAW 109.470 3.000
POZ NBU CBM CAL 120.000 3.000
POZ NBU CBM CAM 120.000 3.000
POZ CAL CBM CAM 120.000 3.000
POZ CBM CAL HAL 120.000 3.000
POZ CBM CAL CAN 120.000 3.000
POZ HAL CAL CAN 120.000 3.000
POZ CBM CAM HAM 120.000 3.000
POZ CBM CAM CAO 120.000 3.000
POZ HAM CAM CAO 120.000 3.000
POZ CAM CAO HAO 120.000 3.000
POZ CAM CAO CBN 120.000 3.000
POZ HAO CAO CBN 120.000 3.000
POZ CAO CBN CAN 120.000 3.000
POZ CAO CBN NBW 132.000 3.000
POZ CAN CBN NBW 132.000 3.000
POZ CBN CAN HAN 120.000 3.000
POZ CBN CAN CAL 120.000 3.000
POZ HAN CAN CAL 120.000 3.000
POZ CBN NBW CAT 108.000 3.000
POZ CBN NBW CBP 108.000 3.000
POZ CAT NBW CBP 108.000 3.000
POZ NBW CAT HAT 126.000 3.000
POZ NBW CAT NBF 108.000 3.000
POZ HAT CAT NBF 126.000 3.000
POZ NBW CBP OAC 108.000 3.000
POZ NBW CBP NBX 108.000 3.000
POZ OAC CBP NBX 108.000 3.000
POZ CBP NBX NBF 108.000 3.000
POZ CBP NBX CBS 126.000 3.000
POZ NBF NBX CBS 108.000 3.000
POZ NBX NBF CAT 108.000 3.000
POZ NBX CBS HBS 109.470 3.000
POZ NBX CBS CBQ 109.470 3.000
POZ NBX CBS CAU 109.470 3.000
POZ HBS CBS CBQ 108.340 3.000
POZ HBS CBS CAU 108.340 3.000
POZ CBQ CBS CAU 111.000 3.000
POZ CBS CBQ HBQ 108.340 3.000
POZ CBS CBQ OAD 109.470 3.000
POZ CBS CBQ CAB 111.000 3.000
POZ HBQ CBQ OAD 109.470 3.000
POZ HBQ CBQ CAB 108.340 3.000
POZ OAD CBQ CAB 109.470 3.000
POZ CBQ OAD HOAD 109.470 3.000
POZ CBQ CAB HABB 109.470 3.000
POZ CBQ CAB HABA 109.470 3.000
POZ CBQ CAB HAB 109.470 3.000
POZ HABB CAB HABA 109.470 3.000
POZ HABB CAB HAB 109.470 3.000
POZ HABA CAB HAB 109.470 3.000
POZ CBS CAU HAU 109.470 3.000
POZ CBS CAU HAUA 109.470 3.000
POZ CBS CAU CAA 111.000 3.000
POZ HAU CAU HAUA 107.900 3.000
POZ HAU CAU CAA 109.470 3.000
POZ HAUA CAU CAA 109.470 3.000
POZ CAU CAA HAAB 109.470 3.000
POZ CAU CAA HAAA 109.470 3.000
POZ CAU CAA HAA 109.470 3.000
POZ HAAB CAA HAAA 109.470 3.000
POZ HAAB CAA HAA 109.470 3.000
POZ HAAA CAA HAA 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
POZ CONST_1 FAF CAP CBO CBY 0.000 0.000 0
POZ CONST_2 CAP CBO CBJ CAR 0.000 0.000 0
POZ CONST_3 CBO CBJ CAR CBI 0.000 0.000 0
POZ CONST_4 CBJ CAR CBI FAE 180.000 0.000 0
POZ CONST_5 CAR CBI CAG CAP 0.000 0.000 0
POZ CONST_6 CBI CAG CAP FAF 180.000 0.000 0
POZ var_1 CAP CBO CBY OBH -177.567 20.000 1
POZ var_2 CBO CBY CBA CAV -150.000 20.000 1
POZ var_3 CBO CBY CBC NBV 59.078 20.000 1
POZ var_4 CBY CBC NBV NBE -54.417 20.000 1
POZ CONST_7 CBC NBV CAS NBD 180.000 0.000 0
POZ CONST_8 NBV CAS NBD CAQ 0.000 0.000 0
POZ CONST_9 CBC NBV NBE CAQ 180.000 0.000 0
POZ CONST_10 NBV NBE CAQ NBD 0.000 0.000 0
POZ CONST_11 NBE CAQ NBD CAS 0.000 0.000 0
POZ var_5 CBO CBY OBH CBR 120.000 20.000 1
POZ var_6 CBY OBH CBR CBB 150.000 20.000 1
POZ var_7 OBH CBR CAV CBA -30.000 20.000 3
POZ var_8 CBR CAV CBA CBY 30.000 20.000 3
POZ var_9 OBH CBR CBB OBG 69.299 20.000 3
POZ var_10 CBR CBB OBG CBK 179.970 20.000 1
POZ var_11 CBB OBG CBK CAI 0.058 20.000 1
POZ CONST_12 OBG CBK CAH CAJ 180.000 0.000 0
POZ CONST_13 CBK CAH CAJ CBL 0.000 0.000 0
POZ CONST_14 OBG CBK CAI CAK 180.000 0.000 0
POZ CONST_15 CBK CAI CAK CBL 0.000 0.000 0
POZ CONST_16 CAI CAK CBL NBT 180.000 0.000 0
POZ CONST_17 CAK CBL CAJ CAH 0.000 0.000 0
POZ var_12 CAK CBL NBT CAX -123.818 20.000 1
POZ var_13 CBL NBT CAW CAY 180.000 20.000 1
POZ var_14 NBT CAW CAY NBU 60.000 20.000 3
POZ var_15 CBL NBT CAX CAZ 180.000 20.000 1
POZ var_16 NBT CAX CAZ NBU -60.000 20.000 3
POZ var_17 CAX CAZ NBU CBM 180.000 20.000 1
POZ var_18 CAZ NBU CAY CAW -60.000 20.000 1
POZ var_19 CAZ NBU CBM CAM -123.807 20.000 1
POZ CONST_18 NBU CBM CAL CAN 180.000 0.000 0
POZ CONST_19 CBM CAL CAN CBN 0.000 0.000 0
POZ CONST_20 NBU CBM CAM CAO 180.000 0.000 0
POZ CONST_21 CBM CAM CAO CBN 0.000 0.000 0
POZ CONST_22 CAM CAO CBN NBW 180.000 0.000 0
POZ CONST_23 CAO CBN CAN CAL 0.000 0.000 0
POZ var_20 CAO CBN NBW CBP 0.036 20.000 1
POZ CONST_24 CBN NBW CAT NBF 180.000 0.000 0
POZ CONST_25 NBW CAT NBF NBX 0.000 0.000 0
POZ CONST_26 CBN NBW CBP NBX 180.000 0.000 0
POZ CONST_27 NBW CBP NBX CBS 180.000 0.000 0
POZ CONST_28 CBP NBX NBF CAT 0.000 0.000 0
POZ var_21 CBP NBX CBS CAU 120.470 20.000 1
POZ var_22 NBX CBS CBQ CAB 59.983 20.000 3
POZ var_23 CBS CBQ OAD HOAD 59.957 20.000 1
POZ var_24 CBS CBQ CAB HAB -59.970 20.000 3
POZ var_25 NBX CBS CAU CAA -64.985 20.000 3
POZ var_26 CBS CAU CAA HAA 179.977 20.000 3
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
POZ chir_01 CBQ CAB OAD CBS positiv
POZ chir_02 CBR CAV CBB OBH negativ
POZ chir_03 CBS CAU CBQ NBX negativ
POZ chir_04 NBT CAW CAX CBL positiv
POZ chir_05 NBU CAY CAZ CBM positiv
POZ chir_06 CBY CBA CBC OBH positiv
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
POZ plan-1 CAG 0.020
POZ plan-1 CAP 0.020
POZ plan-1 CBI 0.020
POZ plan-1 HAG 0.020
POZ plan-1 CAR 0.020
POZ plan-1 CBJ 0.020
POZ plan-1 CBO 0.020
POZ plan-1 FAF 0.020
POZ plan-1 HAR 0.020
POZ plan-1 FAE 0.020
POZ plan-1 HBJ 0.020
POZ plan-1 CBY 0.020
POZ plan-2 CAH 0.020
POZ plan-2 CAJ 0.020
POZ plan-2 CBK 0.020
POZ plan-2 HAH 0.020
POZ plan-2 CAI 0.020
POZ plan-2 CAK 0.020
POZ plan-2 CBL 0.020
POZ plan-2 HAI 0.020
POZ plan-2 HAJ 0.020
POZ plan-2 HAK 0.020
POZ plan-2 OBG 0.020
POZ plan-2 NBT 0.020
POZ plan-3 CAL 0.020
POZ plan-3 CAN 0.020
POZ plan-3 CBM 0.020
POZ plan-3 HAL 0.020
POZ plan-3 CAM 0.020
POZ plan-3 CAO 0.020
POZ plan-3 CBN 0.020
POZ plan-3 HAM 0.020
POZ plan-3 HAN 0.020
POZ plan-3 HAO 0.020
POZ plan-3 NBU 0.020
POZ plan-3 NBW 0.020
POZ plan-4 CAQ 0.020
POZ plan-4 NBD 0.020
POZ plan-4 NBE 0.020
POZ plan-4 HAQ 0.020
POZ plan-4 CAS 0.020
POZ plan-4 NBV 0.020
POZ plan-4 HAS 0.020
POZ plan-4 CBC 0.020
POZ plan-5 CAT 0.020
POZ plan-5 NBF 0.020
POZ plan-5 NBW 0.020
POZ plan-5 HAT 0.020
POZ plan-5 CBP 0.020
POZ plan-5 NBX 0.020
POZ plan-5 OAC 0.020
POZ plan-5 CBN 0.020
POZ plan-5 CBS 0.020
# ------------------------------------------------------
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