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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
CW1 CW1 'Cotylenin A ' non-polymer 98 46 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CW1
#
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
CW1 OAH O O 0.000 0.000 0.000 0.000
CW1 CAL C C1 0.000 -0.839 0.624 0.607
CW1 HAL H H 0.000 -0.912 0.527 1.677
CW1 OAX O O2 0.000 -1.679 1.437 -0.053
CW1 CAN C CH2 0.000 -2.660 2.155 0.739
CW1 HAN H H 0.000 -2.147 2.789 1.466
CW1 HANA H H 0.000 -3.296 1.440 1.266
CW1 CAQ C CH2 0.000 -3.522 3.025 -0.180
CW1 HAQ H H 0.000 -4.033 2.390 -0.907
CW1 HAQA H H 0.000 -2.885 3.738 -0.707
CW1 CBR C CT 0.000 -4.555 3.781 0.656
CW1 CAG C CH3 0.000 -3.865 4.674 1.688
CW1 HAGB H H 0.000 -4.596 5.179 2.264
CW1 HAGA H H 0.000 -3.263 4.079 2.325
CW1 HAG H H 0.000 -3.256 5.384 1.190
CW1 CBM C CH1 0.000 -5.495 4.624 -0.263
CW1 HBM H H 0.000 -5.126 5.620 -0.545
CW1 OBB O O2 0.000 -6.721 4.596 0.554
CW1 OAZ O O2 0.000 -5.837 3.734 -1.363
CW1 CBN C CH1 0.000 -6.678 2.703 -0.764
CW1 HBN H H 0.000 -6.247 1.699 -0.875
CW1 CBT C CT 0.000 -6.746 3.150 0.713
CW1 OBC O O2 0.000 -5.464 2.856 1.304
CW1 CBI C CH1 0.000 -8.071 2.808 -1.390
CW1 HBI H H 0.000 -8.377 3.862 -1.434
CW1 OAI O OH1 0.000 -8.043 2.263 -2.710
CW1 HOAI H H 0.000 -8.924 2.330 -3.104
CW1 CBL C CH1 0.000 -9.065 2.021 -0.531
CW1 HBL H H 0.000 -10.059 2.052 -0.999
CW1 OAY O O2 0.000 -9.131 2.606 0.766
CW1 CBK C CH1 0.000 -7.911 2.647 1.490
CW1 HBK H H 0.000 -8.050 3.296 2.366
CW1 CAT C CH2 0.000 -7.594 1.234 1.983
CW1 HAT H H 0.000 -6.553 1.189 2.310
CW1 HATA H H 0.000 -7.749 0.522 1.169
CW1 OAV O O2 0.000 -8.454 0.905 3.075
CW1 CAA C CH3 0.000 -8.229 -0.396 3.620
CW1 HAAB H H 0.000 -7.227 -0.472 3.955
CW1 HAAA H H 0.000 -8.886 -0.557 4.436
CW1 HAA H H 0.000 -8.408 -1.128 2.875
CW1 OBA O O2 0.000 -8.631 0.664 -0.422
CW1 CBQ C CH1 0.000 -9.543 -0.280 -0.962
CW1 HBQ H H 0.000 -10.534 0.194 -0.999
CW1 CBJ C CH1 0.000 -9.235 -0.816 -2.339
CW1 HBJ H H 0.000 -9.699 -0.116 -3.048
CW1 OAJ O OH1 0.000 -9.864 -2.084 -2.567
CW1 HOAJ H H 0.000 -10.823 -1.987 -2.486
CW1 CBH C CH1 0.000 -7.773 -0.853 -2.689
CW1 HBH H H 0.000 -7.664 -0.082 -3.465
CW1 CAE C CH3 0.000 -7.398 -2.157 -3.403
CW1 HAEB H H 0.000 -8.172 -2.430 -4.074
CW1 HAEA H H 0.000 -6.497 -2.020 -3.944
CW1 HAE H H 0.000 -7.265 -2.928 -2.688
CW1 CBP C CH1 0.000 -6.791 -0.455 -1.642
CW1 HBP H H 0.000 -6.872 0.639 -1.580
CW1 CAR C CH2 0.000 -5.332 -0.721 -2.100
CW1 HAR H H 0.000 -5.080 -0.231 -3.043
CW1 HARA H H 0.000 -5.088 -1.783 -2.166
CW1 CAS C CH2 0.000 -4.531 -0.080 -0.958
CW1 HAS H H 0.000 -4.337 0.975 -1.160
CW1 HASA H H 0.000 -3.584 -0.601 -0.804
CW1 CBS C CT 0.000 -5.397 -0.211 0.298
CW1 OAK O OH1 0.000 -5.736 1.068 0.831
CW1 HOAK H H 0.000 -5.193 1.245 1.611
CW1 CAU C CH2 0.000 -4.680 -1.074 1.338
CW1 HAU H H 0.000 -4.385 -2.022 0.883
CW1 HAUA H H 0.000 -5.352 -1.267 2.176
CW1 OAW O O2 0.000 -3.517 -0.387 1.806
CW1 CAB C CH3 0.000 -2.771 -1.110 2.787
CW1 HABB H H 0.000 -2.445 -2.030 2.375
CW1 HABA H H 0.000 -1.930 -0.539 3.083
CW1 HAB H H 0.000 -3.385 -1.298 3.629
CW1 CBE C C 0.000 -6.650 -0.909 -0.233
CW1 CAM C C1 0.000 -7.360 -1.657 0.567
CW1 HAM H H 0.000 -7.042 -1.680 1.595
CW1 CBO C CT 0.000 -8.555 -2.484 0.235
CW1 CBF C C 0.000 -9.668 -1.547 -0.154
CW1 CAF C CH3 0.000 -8.275 -3.615 -0.754
CW1 HAFB H H 0.000 -7.252 -3.887 -0.699
CW1 HAFA H H 0.000 -8.876 -4.453 -0.513
CW1 HAF H H 0.000 -8.501 -3.290 -1.737
CW1 CAP C CH2 0.000 -9.032 -3.113 1.568
CW1 HAP H H 0.000 -8.860 -2.495 2.452
CW1 HAPA H H 0.000 -8.663 -4.123 1.754
CW1 CAO C CH2 0.000 -10.535 -3.164 1.263
CW1 HAO H H 0.000 -11.130 -3.048 2.171
CW1 HAOA H H 0.000 -10.809 -4.097 0.766
CW1 CBD C C 0.000 -10.796 -2.004 0.337
CW1 CBG C CH1 0.000 -12.161 -1.422 0.097
CW1 HBG H H 0.000 -12.087 -0.606 -0.635
CW1 CAC C CH3 0.000 -12.723 -0.880 1.412
CW1 HACB H H 0.000 -13.717 -0.546 1.262
CW1 HACA H H 0.000 -12.715 -1.646 2.144
CW1 HAC H H 0.000 -12.127 -0.070 1.745
CW1 CAD C CH3 0.000 -13.090 -2.511 -0.445
CW1 HADB H H 0.000 -12.701 -2.887 -1.356
CW1 HADA H H 0.000 -13.161 -3.298 0.260
CW1 HAD H H 0.000 -14.052 -2.102 -0.615
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
CW1 OAH n/a CAL START
CW1 CAL OAH OAX .
CW1 HAL CAL . .
CW1 OAX CAL CAN .
CW1 CAN OAX CAQ .
CW1 HAN CAN . .
CW1 HANA CAN . .
CW1 CAQ CAN CBR .
CW1 HAQ CAQ . .
CW1 HAQA CAQ . .
CW1 CBR CAQ CBM .
CW1 CAG CBR HAG .
CW1 HAGB CAG . .
CW1 HAGA CAG . .
CW1 HAG CAG . .
CW1 CBM CBR OAZ .
CW1 HBM CBM . .
CW1 OBB CBM . .
CW1 OAZ CBM CBN .
CW1 CBN OAZ CBI .
CW1 HBN CBN . .
CW1 CBT CBN OBC .
CW1 OBC CBT . .
CW1 CBI CBN CBL .
CW1 HBI CBI . .
CW1 OAI CBI HOAI .
CW1 HOAI OAI . .
CW1 CBL CBI OBA .
CW1 HBL CBL . .
CW1 OAY CBL CBK .
CW1 CBK OAY CAT .
CW1 HBK CBK . .
CW1 CAT CBK OAV .
CW1 HAT CAT . .
CW1 HATA CAT . .
CW1 OAV CAT CAA .
CW1 CAA OAV HAA .
CW1 HAAB CAA . .
CW1 HAAA CAA . .
CW1 HAA CAA . .
CW1 OBA CBL CBQ .
CW1 CBQ OBA CBJ .
CW1 HBQ CBQ . .
CW1 CBJ CBQ CBH .
CW1 HBJ CBJ . .
CW1 OAJ CBJ HOAJ .
CW1 HOAJ OAJ . .
CW1 CBH CBJ CBP .
CW1 HBH CBH . .
CW1 CAE CBH HAE .
CW1 HAEB CAE . .
CW1 HAEA CAE . .
CW1 HAE CAE . .
CW1 CBP CBH CBE .
CW1 HBP CBP . .
CW1 CAR CBP CAS .
CW1 HAR CAR . .
CW1 HARA CAR . .
CW1 CAS CAR CBS .
CW1 HAS CAS . .
CW1 HASA CAS . .
CW1 CBS CAS CAU .
CW1 OAK CBS HOAK .
CW1 HOAK OAK . .
CW1 CAU CBS OAW .
CW1 HAU CAU . .
CW1 HAUA CAU . .
CW1 OAW CAU CAB .
CW1 CAB OAW HAB .
CW1 HABB CAB . .
CW1 HABA CAB . .
CW1 HAB CAB . .
CW1 CBE CBP CAM .
CW1 CAM CBE CBO .
CW1 HAM CAM . .
CW1 CBO CAM CAP .
CW1 CBF CBO . .
CW1 CAF CBO HAF .
CW1 HAFB CAF . .
CW1 HAFA CAF . .
CW1 HAF CAF . .
CW1 CAP CBO CAO .
CW1 HAP CAP . .
CW1 HAPA CAP . .
CW1 CAO CAP CBD .
CW1 HAO CAO . .
CW1 HAOA CAO . .
CW1 CBD CAO CBG .
CW1 CBG CBD CAD .
CW1 HBG CBG . .
CW1 CAC CBG HAC .
CW1 HACB CAC . .
CW1 HACA CAC . .
CW1 HAC CAC . .
CW1 CAD CBG HAD .
CW1 HADB CAD . .
CW1 HADA CAD . .
CW1 HAD CAD . END
CW1 CBR OBC . ADD
CW1 CBT CBK . ADD
CW1 CBT OBB . ADD
CW1 CBQ CBF . ADD
CW1 CBF CBD . ADD
CW1 CBE CBS . 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
CW1 CAL OAH double 1.220 0.020
CW1 OAX CAL single 1.454 0.020
CW1 CAN OAX single 1.426 0.020
CW1 CAQ CAN single 1.524 0.020
CW1 CBR CAQ single 1.524 0.020
CW1 CAG CBR single 1.524 0.020
CW1 CBR OBC single 1.426 0.020
CW1 CBM CBR single 1.524 0.020
CW1 OBC CBT single 1.426 0.020
CW1 CBT CBK single 1.524 0.020
CW1 CBT OBB single 1.426 0.020
CW1 CBT CBN single 1.524 0.020
CW1 CBK OAY single 1.426 0.020
CW1 CAT CBK single 1.524 0.020
CW1 OAY CBL single 1.426 0.020
CW1 OAV CAT single 1.426 0.020
CW1 CAA OAV single 1.426 0.020
CW1 OBB CBM single 1.426 0.020
CW1 OAZ CBM single 1.426 0.020
CW1 CBN OAZ single 1.426 0.020
CW1 CBI CBN single 1.524 0.020
CW1 OAI CBI single 1.432 0.020
CW1 CBL CBI single 1.524 0.020
CW1 OBA CBL single 1.426 0.020
CW1 CBQ OBA single 1.426 0.020
CW1 CBQ CBF single 1.500 0.020
CW1 CBJ CBQ single 1.524 0.020
CW1 CBF CBD double 1.330 0.020
CW1 CBF CBO single 1.507 0.020
CW1 CBG CBD single 1.500 0.020
CW1 CBD CAO single 1.510 0.020
CW1 CAD CBG single 1.524 0.020
CW1 CAC CBG single 1.524 0.020
CW1 CAO CAP single 1.524 0.020
CW1 CAP CBO single 1.524 0.020
CW1 CAF CBO single 1.524 0.020
CW1 CBO CAM single 1.510 0.020
CW1 CAM CBE double 1.340 0.020
CW1 CBE CBS single 1.507 0.020
CW1 CBE CBP single 1.500 0.020
CW1 CAU CBS single 1.524 0.020
CW1 OAK CBS single 1.432 0.020
CW1 CBS CAS single 1.524 0.020
CW1 OAW CAU single 1.426 0.020
CW1 CAB OAW single 1.426 0.020
CW1 CAS CAR single 1.524 0.020
CW1 CAR CBP single 1.524 0.020
CW1 CBP CBH single 1.524 0.020
CW1 CAE CBH single 1.524 0.020
CW1 CBH CBJ single 1.524 0.020
CW1 OAJ CBJ single 1.432 0.020
CW1 HAL CAL single 1.077 0.020
CW1 HAN CAN single 1.092 0.020
CW1 HANA CAN single 1.092 0.020
CW1 HAQ CAQ single 1.092 0.020
CW1 HAQA CAQ single 1.092 0.020
CW1 HAG CAG single 1.059 0.020
CW1 HAGA CAG single 1.059 0.020
CW1 HAGB CAG single 1.059 0.020
CW1 HBK CBK single 1.099 0.020
CW1 HAT CAT single 1.092 0.020
CW1 HATA CAT single 1.092 0.020
CW1 HAA CAA single 1.059 0.020
CW1 HAAA CAA single 1.059 0.020
CW1 HAAB CAA single 1.059 0.020
CW1 HBM CBM single 1.099 0.020
CW1 HBN CBN single 1.099 0.020
CW1 HBI CBI single 1.099 0.020
CW1 HOAI OAI single 0.967 0.020
CW1 HBL CBL single 1.099 0.020
CW1 HBQ CBQ single 1.099 0.020
CW1 HBG CBG single 1.099 0.020
CW1 HAD CAD single 1.059 0.020
CW1 HADA CAD single 1.059 0.020
CW1 HADB CAD single 1.059 0.020
CW1 HAC CAC single 1.059 0.020
CW1 HACA CAC single 1.059 0.020
CW1 HACB CAC single 1.059 0.020
CW1 HAO CAO single 1.092 0.020
CW1 HAOA CAO single 1.092 0.020
CW1 HAP CAP single 1.092 0.020
CW1 HAPA CAP single 1.092 0.020
CW1 HAF CAF single 1.059 0.020
CW1 HAFA CAF single 1.059 0.020
CW1 HAFB CAF single 1.059 0.020
CW1 HAM CAM single 1.077 0.020
CW1 HAU CAU single 1.092 0.020
CW1 HAUA CAU single 1.092 0.020
CW1 HAB CAB single 1.059 0.020
CW1 HABA CAB single 1.059 0.020
CW1 HABB CAB single 1.059 0.020
CW1 HOAK OAK single 0.967 0.020
CW1 HAS CAS single 1.092 0.020
CW1 HASA CAS single 1.092 0.020
CW1 HAR CAR single 1.092 0.020
CW1 HARA CAR single 1.092 0.020
CW1 HBP CBP single 1.099 0.020
CW1 HBH CBH single 1.099 0.020
CW1 HAE CAE single 1.059 0.020
CW1 HAEA CAE single 1.059 0.020
CW1 HAEB CAE single 1.059 0.020
CW1 HBJ CBJ single 1.099 0.020
CW1 HOAJ OAJ single 0.967 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
CW1 OAH CAL HAL 123.000 3.000
CW1 OAH CAL OAX 120.000 3.000
CW1 HAL CAL OAX 120.000 3.000
CW1 CAL OAX CAN 120.000 3.000
CW1 OAX CAN HAN 109.470 3.000
CW1 OAX CAN HANA 109.470 3.000
CW1 OAX CAN CAQ 109.470 3.000
CW1 HAN CAN HANA 107.900 3.000
CW1 HAN CAN CAQ 109.470 3.000
CW1 HANA CAN CAQ 109.470 3.000
CW1 CAN CAQ HAQ 109.470 3.000
CW1 CAN CAQ HAQA 109.470 3.000
CW1 CAN CAQ CBR 111.000 3.000
CW1 HAQ CAQ HAQA 107.900 3.000
CW1 HAQ CAQ CBR 109.470 3.000
CW1 HAQA CAQ CBR 109.470 3.000
CW1 CAQ CBR CAG 111.000 3.000
CW1 CAQ CBR CBM 111.000 3.000
CW1 CAQ CBR OBC 109.470 3.000
CW1 CAG CBR CBM 111.000 3.000
CW1 CAG CBR OBC 109.470 3.000
CW1 CBM CBR OBC 109.470 3.000
CW1 CBR CAG HAGB 109.470 3.000
CW1 CBR CAG HAGA 109.470 3.000
CW1 CBR CAG HAG 109.470 3.000
CW1 HAGB CAG HAGA 109.470 3.000
CW1 HAGB CAG HAG 109.470 3.000
CW1 HAGA CAG HAG 109.470 3.000
CW1 CBR CBM HBM 108.340 3.000
CW1 CBR CBM OBB 109.470 3.000
CW1 CBR CBM OAZ 109.470 3.000
CW1 HBM CBM OBB 109.470 3.000
CW1 HBM CBM OAZ 109.470 3.000
CW1 OBB CBM OAZ 109.470 3.000
CW1 CBM OBB CBT 111.800 3.000
CW1 CBM OAZ CBN 111.800 3.000
CW1 OAZ CBN HBN 109.470 3.000
CW1 OAZ CBN CBT 109.470 3.000
CW1 OAZ CBN CBI 109.470 3.000
CW1 HBN CBN CBT 108.340 3.000
CW1 HBN CBN CBI 108.340 3.000
CW1 CBT CBN CBI 111.000 3.000
CW1 CBN CBT OBC 109.470 3.000
CW1 CBN CBT CBK 111.000 3.000
CW1 CBN CBT OBB 109.470 3.000
CW1 CBK CBT OBB 109.470 3.000
CW1 OBC CBT CBK 109.470 3.000
CW1 OBC CBT OBB 109.500 3.000
CW1 CBT OBC CBR 120.000 3.000
CW1 CBN CBI HBI 108.340 3.000
CW1 CBN CBI OAI 109.470 3.000
CW1 CBN CBI CBL 111.000 3.000
CW1 HBI CBI OAI 109.470 3.000
CW1 HBI CBI CBL 108.340 3.000
CW1 OAI CBI CBL 109.470 3.000
CW1 CBI OAI HOAI 109.470 3.000
CW1 CBI CBL HBL 108.340 3.000
CW1 CBI CBL OAY 109.470 3.000
CW1 CBI CBL OBA 109.470 3.000
CW1 HBL CBL OAY 109.470 3.000
CW1 HBL CBL OBA 109.470 3.000
CW1 OAY CBL OBA 109.470 3.000
CW1 CBL OAY CBK 111.800 3.000
CW1 OAY CBK HBK 109.470 3.000
CW1 OAY CBK CAT 109.470 3.000
CW1 OAY CBK CBT 109.470 3.000
CW1 HBK CBK CAT 108.340 3.000
CW1 HBK CBK CBT 108.340 3.000
CW1 CAT CBK CBT 111.000 3.000
CW1 CBK CAT HAT 109.470 3.000
CW1 CBK CAT HATA 109.470 3.000
CW1 CBK CAT OAV 109.470 3.000
CW1 HAT CAT HATA 107.900 3.000
CW1 HAT CAT OAV 109.470 3.000
CW1 HATA CAT OAV 109.470 3.000
CW1 CAT OAV CAA 111.800 3.000
CW1 OAV CAA HAAB 109.470 3.000
CW1 OAV CAA HAAA 109.470 3.000
CW1 OAV CAA HAA 109.470 3.000
CW1 HAAB CAA HAAA 109.470 3.000
CW1 HAAB CAA HAA 109.470 3.000
CW1 HAAA CAA HAA 109.470 3.000
CW1 CBL OBA CBQ 111.800 3.000
CW1 OBA CBQ HBQ 109.470 3.000
CW1 OBA CBQ CBJ 109.470 3.000
CW1 OBA CBQ CBF 109.470 3.000
CW1 HBQ CBQ CBJ 108.340 3.000
CW1 HBQ CBQ CBF 108.810 3.000
CW1 CBJ CBQ CBF 109.470 3.000
CW1 CBQ CBJ HBJ 108.340 3.000
CW1 CBQ CBJ OAJ 109.470 3.000
CW1 CBQ CBJ CBH 111.000 3.000
CW1 HBJ CBJ OAJ 109.470 3.000
CW1 HBJ CBJ CBH 108.340 3.000
CW1 OAJ CBJ CBH 109.470 3.000
CW1 CBJ OAJ HOAJ 109.470 3.000
CW1 CBJ CBH HBH 108.340 3.000
CW1 CBJ CBH CAE 111.000 3.000
CW1 CBJ CBH CBP 111.000 3.000
CW1 HBH CBH CAE 108.340 3.000
CW1 HBH CBH CBP 108.340 3.000
CW1 CAE CBH CBP 111.000 3.000
CW1 CBH CAE HAEB 109.470 3.000
CW1 CBH CAE HAEA 109.470 3.000
CW1 CBH CAE HAE 109.470 3.000
CW1 HAEB CAE HAEA 109.470 3.000
CW1 HAEB CAE HAE 109.470 3.000
CW1 HAEA CAE HAE 109.470 3.000
CW1 CBH CBP HBP 108.340 3.000
CW1 CBH CBP CAR 111.000 3.000
CW1 CBH CBP CBE 109.470 3.000
CW1 HBP CBP CAR 108.340 3.000
CW1 HBP CBP CBE 108.810 3.000
CW1 CAR CBP CBE 109.470 3.000
CW1 CBP CAR HAR 109.470 3.000
CW1 CBP CAR HARA 109.470 3.000
CW1 CBP CAR CAS 111.000 3.000
CW1 HAR CAR HARA 107.900 3.000
CW1 HAR CAR CAS 109.470 3.000
CW1 HARA CAR CAS 109.470 3.000
CW1 CAR CAS HAS 109.470 3.000
CW1 CAR CAS HASA 109.470 3.000
CW1 CAR CAS CBS 111.000 3.000
CW1 HAS CAS HASA 107.900 3.000
CW1 HAS CAS CBS 109.470 3.000
CW1 HASA CAS CBS 109.470 3.000
CW1 CAS CBS OAK 109.470 3.000
CW1 CAS CBS CAU 111.000 3.000
CW1 CAS CBS CBE 109.470 3.000
CW1 OAK CBS CAU 109.470 3.000
CW1 OAK CBS CBE 109.470 3.000
CW1 CAU CBS CBE 109.470 3.000
CW1 CBS OAK HOAK 109.470 3.000
CW1 CBS CAU HAU 109.470 3.000
CW1 CBS CAU HAUA 109.470 3.000
CW1 CBS CAU OAW 109.500 3.000
CW1 HAU CAU HAUA 107.900 3.000
CW1 HAU CAU OAW 109.470 3.000
CW1 HAUA CAU OAW 109.470 3.000
CW1 CAU OAW CAB 111.800 3.000
CW1 OAW CAB HABB 109.470 3.000
CW1 OAW CAB HABA 109.470 3.000
CW1 OAW CAB HAB 109.470 3.000
CW1 HABB CAB HABA 109.470 3.000
CW1 HABB CAB HAB 109.470 3.000
CW1 HABA CAB HAB 109.470 3.000
CW1 CBP CBE CAM 120.000 3.000
CW1 CBP CBE CBS 120.000 3.000
CW1 CAM CBE CBS 120.000 3.000
CW1 CBE CAM HAM 120.000 3.000
CW1 CBE CAM CBO 120.500 3.000
CW1 HAM CAM CBO 120.000 3.000
CW1 CAM CBO CBF 109.500 3.000
CW1 CAM CBO CAF 109.470 3.000
CW1 CAM CBO CAP 109.470 3.000
CW1 CBF CBO CAF 109.470 3.000
CW1 CBF CBO CAP 109.470 3.000
CW1 CAF CBO CAP 111.000 3.000
CW1 CBO CBF CBQ 120.000 3.000
CW1 CBO CBF CBD 120.000 3.000
CW1 CBQ CBF CBD 120.000 3.000
CW1 CBO CAF HAFB 109.470 3.000
CW1 CBO CAF HAFA 109.470 3.000
CW1 CBO CAF HAF 109.470 3.000
CW1 HAFB CAF HAFA 109.470 3.000
CW1 HAFB CAF HAF 109.470 3.000
CW1 HAFA CAF HAF 109.470 3.000
CW1 CBO CAP HAP 109.470 3.000
CW1 CBO CAP HAPA 109.470 3.000
CW1 CBO CAP CAO 111.000 3.000
CW1 HAP CAP HAPA 107.900 3.000
CW1 HAP CAP CAO 109.470 3.000
CW1 HAPA CAP CAO 109.470 3.000
CW1 CAP CAO HAO 109.470 3.000
CW1 CAP CAO HAOA 109.470 3.000
CW1 CAP CAO CBD 109.470 3.000
CW1 HAO CAO HAOA 107.900 3.000
CW1 HAO CAO CBD 109.470 3.000
CW1 HAOA CAO CBD 109.470 3.000
CW1 CAO CBD CBG 120.000 3.000
CW1 CAO CBD CBF 120.000 3.000
CW1 CBG CBD CBF 120.000 3.000
CW1 CBD CBG HBG 108.810 3.000
CW1 CBD CBG CAC 109.470 3.000
CW1 CBD CBG CAD 109.470 3.000
CW1 HBG CBG CAC 108.340 3.000
CW1 HBG CBG CAD 108.340 3.000
CW1 CAC CBG CAD 111.000 3.000
CW1 CBG CAC HACB 109.470 3.000
CW1 CBG CAC HACA 109.470 3.000
CW1 CBG CAC HAC 109.470 3.000
CW1 HACB CAC HACA 109.470 3.000
CW1 HACB CAC HAC 109.470 3.000
CW1 HACA CAC HAC 109.470 3.000
CW1 CBG CAD HADB 109.470 3.000
CW1 CBG CAD HADA 109.470 3.000
CW1 CBG CAD HAD 109.470 3.000
CW1 HADB CAD HADA 109.470 3.000
CW1 HADB CAD HAD 109.470 3.000
CW1 HADA CAD HAD 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
CW1 var_1 OAH CAL OAX CAN -179.980 20.000 1
CW1 var_2 CAL OAX CAN CAQ -179.979 20.000 1
CW1 var_3 OAX CAN CAQ CBR -179.997 20.000 3
CW1 var_4 CAN CAQ CBR CBM -177.249 20.000 1
CW1 var_5 CAQ CBR OBC CBT -120.000 20.000 1
CW1 var_6 CAQ CBR CAG HAG 60.720 20.000 1
CW1 var_7 CAQ CBR CBM OAZ 30.000 20.000 1
CW1 var_8 CBR CBM OBB CBT -60.000 20.000 1
CW1 var_9 CBR CBM OAZ CBN 68.529 20.000 1
CW1 var_10 CBM OAZ CBN CBI 115.963 20.000 1
CW1 var_11 OAZ CBN CBT OBC -60.000 20.000 1
CW1 var_12 CBN CBT CBK OAY -30.000 20.000 1
CW1 var_13 CBN CBT OBB CBM -60.000 20.000 1
CW1 var_14 CBN CBT OBC CBR 60.000 20.000 1
CW1 var_15 OAZ CBN CBI CBL -150.000 20.000 3
CW1 var_16 CBN CBI OAI HOAI -179.984 20.000 1
CW1 var_17 CBN CBI CBL OBA -60.000 20.000 3
CW1 var_18 CBI CBL OAY CBK -60.000 20.000 1
CW1 var_19 CBL OAY CBK CAT -60.000 20.000 1
CW1 var_20 OAY CBK CAT OAV -74.467 20.000 3
CW1 var_21 CBK CAT OAV CAA -179.443 20.000 1
CW1 var_22 CAT OAV CAA HAA -61.281 20.000 1
CW1 var_23 CBI CBL OBA CBQ -118.413 20.000 1
CW1 var_24 CBL OBA CBQ CBJ 100.292 20.000 1
CW1 var_25 OBA CBQ CBF CBO -56.350 20.000 3
CW1 var_26 OBA CBQ CBJ CBH 28.761 20.000 3
CW1 var_27 CBQ CBJ OAJ HOAJ 59.975 20.000 1
CW1 var_28 CBQ CBJ CBH CBP 3.964 20.000 3
CW1 var_29 CBJ CBH CAE HAE -80.823 20.000 3
CW1 var_30 CBJ CBH CBP CBE 50.731 20.000 3
CW1 var_31 CBH CBP CAR CAS 180.000 20.000 3
CW1 var_32 CBP CAR CAS CBS 30.000 20.000 3
CW1 var_33 CAR CAS CBS CAU 120.000 20.000 1
CW1 var_34 CAS CBS OAK HOAK -103.692 20.000 1
CW1 var_35 CAS CBS CAU OAW 67.049 20.000 1
CW1 var_36 CBS CAU OAW CAB 179.971 20.000 1
CW1 var_37 CAU OAW CAB HAB -59.945 20.000 1
CW1 var_38 CBH CBP CBE CAM 0.000 20.000 3
CW1 var_39 CBP CBE CBS CAS -30.000 20.000 1
CW1 CONST_1 CBP CBE CAM CBO 8.388 0.000 0
CW1 var_40 CBE CAM CBO CAP -177.631 20.000 1
CW1 var_41 CAM CBO CBF CBQ 30.000 20.000 1
CW1 var_42 CBO CBF CBD CAO 0.000 20.000 1
CW1 var_43 CAM CBO CAF HAF -94.770 20.000 1
CW1 var_44 CAM CBO CAP CAO 150.000 20.000 1
CW1 var_45 CBO CAP CAO CBD -30.000 20.000 3
CW1 var_46 CAP CAO CBD CBG -150.000 20.000 3
CW1 var_47 CAO CBD CBG CAD -58.602 20.000 3
CW1 var_48 CBD CBG CAC HAC 64.894 20.000 3
CW1 var_49 CBD CBG CAD HAD 179.993 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
CW1 chir_01 CBR CAQ CAG OBC positiv
CW1 chir_02 CBT OBC CBK OBB negativ
CW1 chir_03 CBK CBT OAY CAT negativ
CW1 chir_04 CBM CBR OBB OAZ positiv
CW1 chir_05 CBN CBT OAZ CBI positiv
CW1 chir_06 CBI CBN OAI CBL negativ
CW1 chir_07 CBL OAY CBI OBA negativ
CW1 chir_08 CBQ OBA CBF CBJ positiv
CW1 chir_09 CBG CBD CAD CAC negativ
CW1 chir_10 CBO CBF CAP CAF negativ
CW1 chir_11 CBS CBE CAU OAK positiv
CW1 chir_12 CBP CBE CAR CBH negativ
CW1 chir_13 CBH CBP CAE CBJ negativ
CW1 chir_14 CBJ CBQ CBH OAJ negativ
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
CW1 plan-1 CAL 0.020
CW1 plan-1 OAH 0.020
CW1 plan-1 OAX 0.020
CW1 plan-1 HAL 0.020
CW1 plan-2 CBF 0.020
CW1 plan-2 CBQ 0.020
CW1 plan-2 CBD 0.020
CW1 plan-2 CBO 0.020
CW1 plan-3 CBD 0.020
CW1 plan-3 CBF 0.020
CW1 plan-3 CBG 0.020
CW1 plan-3 CAO 0.020
CW1 plan-4 CAM 0.020
CW1 plan-4 CBO 0.020
CW1 plan-4 CBE 0.020
CW1 plan-4 HAM 0.020
CW1 plan-4 CBS 0.020
CW1 plan-4 CBP 0.020
# ------------------------------------------------------
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