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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
DR9 DR9 '1-CIS-9-OCTADECANOYL-2-CIS-9-HEXADEC' non-polymer 125 51 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DR9
#
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
DR9 OBJ O O -0.500 0.000 0.000 0.000
DR9 CBC C C 0.000 -1.077 0.636 0.009
DR9 CBB C CH2 0.000 -1.174 1.941 0.759
DR9 HBB1 H H 0.000 -1.944 1.861 1.529
DR9 HBB2 H H 0.000 -1.438 2.740 0.063
DR9 CBA C CH2 0.000 0.173 2.256 1.412
DR9 HBA1 H H 0.000 0.942 2.334 0.641
DR9 HBA2 H H 0.000 0.436 1.455 2.107
DR9 CAZ C CH2 0.000 0.074 3.580 2.172
DR9 HAZ1 H H 0.000 -0.697 3.500 2.942
DR9 HAZ2 H H 0.000 -0.190 4.379 1.477
DR9 CAY C CH2 0.000 1.420 3.894 2.827
DR9 HAY1 H H 0.000 2.190 3.972 2.056
DR9 HAY2 H H 0.000 1.683 3.094 3.521
DR9 CAX C CH2 0.000 1.321 5.219 3.587
DR9 HAX1 H H 0.000 0.551 5.139 4.357
DR9 HAX2 H H 0.000 1.057 6.018 2.891
DR9 CAW C CH2 0.000 2.668 5.533 4.240
DR9 HAW1 H H 0.000 3.437 5.612 3.469
DR9 HAW2 H H 0.000 2.931 4.733 4.935
DR9 CAV C CH2 0.000 2.569 6.858 5.000
DR9 HAV1 H H 0.000 1.798 6.778 5.770
DR9 HAV2 H H 0.000 2.305 7.657 4.305
DR9 CAU C C1 0.000 3.896 7.167 5.645
DR9 HAU H H 0.000 4.376 6.433 6.269
DR9 CAT C C1 0.000 4.464 8.331 5.446
DR9 HAT H H 0.000 5.465 8.510 5.803
DR9 CAS C CH2 0.000 3.720 9.418 4.717
DR9 HAS1 H H 0.000 2.693 9.095 4.533
DR9 HAS2 H H 0.000 4.213 9.621 3.764
DR9 CAR C CH2 0.000 3.711 10.689 5.569
DR9 HAR1 H H 0.000 4.738 11.010 5.754
DR9 HAR2 H H 0.000 3.218 10.485 6.522
DR9 CBI C CH2 0.000 2.954 11.794 4.829
DR9 HBI1 H H 0.000 1.928 11.471 4.644
DR9 HBI2 H H 0.000 3.448 11.997 3.876
DR9 CBT C CH2 0.000 2.945 13.065 5.680
DR9 HBT1 H H 0.000 3.972 13.386 5.865
DR9 HBT2 H H 0.000 2.452 12.861 6.633
DR9 CBW C CH2 0.000 2.189 14.170 4.940
DR9 HBW1 H H 0.000 1.162 13.847 4.755
DR9 HBW2 H H 0.000 2.682 14.373 3.987
DR9 CBY C CH3 0.000 2.180 15.441 5.792
DR9 HBY3 H H 0.000 3.176 15.756 5.973
DR9 HBY2 H H 0.000 1.658 16.209 5.281
DR9 HBY1 H H 0.000 1.700 15.247 6.717
DR9 OBD O O2 -0.500 -2.073 0.190 -0.602
DR9 CBE C CH1 0.000 -2.051 -1.099 -1.368
DR9 HBE H H 0.000 -1.031 -1.269 -1.740
DR9 CBK C CH2 0.000 -2.429 -2.251 -0.435
DR9 HBK1 H H 0.000 -1.802 -2.215 0.459
DR9 HBK2 H H 0.000 -2.271 -3.201 -0.950
DR9 OBL O O2 0.000 -3.802 -2.133 -0.061
DR9 PBM P P 0.000 -4.128 -3.371 0.915
DR9 OBF O OP -0.500 -3.337 -3.238 2.163
DR9 OBN O O2 0.000 -5.698 -3.373 1.272
DR9 CBO C CH2 0.000 -5.945 -4.555 2.038
DR9 HBO1 H H 0.000 -5.340 -4.532 2.947
DR9 HBO2 H H 0.000 -5.680 -5.434 1.447
DR9 CBP C CH1 0.000 -7.428 -4.618 2.412
DR9 HBP H H 0.000 -8.039 -4.551 1.501
DR9 CBQ C CH2 0.000 -7.716 -5.941 3.124
DR9 HBQ1 H H 0.000 -7.175 -5.969 4.072
DR9 HBQ2 H H 0.000 -7.388 -6.772 2.495
DR9 OBR O OH1 0.000 -9.120 -6.053 3.370
DR9 HBR H H 0.000 -9.302 -6.890 3.820
DR9 OBG O OH1 0.000 -7.747 -3.530 3.281
DR9 HBG H H 0.000 -7.209 -3.590 4.082
DR9 OBU O OP -0.500 -3.773 -4.641 0.236
DR9 CAB C CH2 0.000 -3.009 -1.074 -2.561
DR9 HAB1 H H 0.000 -2.841 -1.982 -3.145
DR9 HAB2 H H 0.000 -2.764 -0.201 -3.170
DR9 OAC O O2 -0.500 -4.447 -1.006 -2.142
DR9 CAD C C 0.000 -5.395 -0.977 -2.958
DR9 OAA O O -0.500 -5.162 -1.005 -4.187
DR9 CAE C CH2 0.000 -6.815 -0.908 -2.461
DR9 HAE1 H H 0.000 -6.948 -0.001 -1.868
DR9 HAE2 H H 0.000 -7.026 -1.782 -1.841
DR9 CAF C CH2 0.000 -7.772 -0.884 -3.655
DR9 HAF1 H H 0.000 -7.636 -1.791 -4.247
DR9 HAF2 H H 0.000 -7.558 -0.010 -4.274
DR9 CAG C CH2 0.000 -9.215 -0.813 -3.150
DR9 HAG1 H H 0.000 -9.349 0.093 -2.557
DR9 HAG2 H H 0.000 -9.426 -1.687 -2.530
DR9 CAH C CH2 0.000 -10.172 -0.790 -4.343
DR9 HAH1 H H 0.000 -10.037 -1.696 -4.936
DR9 HAH2 H H 0.000 -9.959 0.084 -4.963
DR9 CAI C CH2 0.000 -11.614 -0.719 -3.839
DR9 HAI1 H H 0.000 -11.748 0.187 -3.244
DR9 HAI2 H H 0.000 -11.825 -1.594 -3.219
DR9 CAJ C CH2 0.000 -12.572 -0.695 -5.032
DR9 HAJ1 H H 0.000 -12.436 -1.601 -5.626
DR9 HAJ2 H H 0.000 -12.359 0.180 -5.651
DR9 CAK C CH2 0.000 -14.015 -0.625 -4.527
DR9 HAK1 H H 0.000 -14.149 0.281 -3.934
DR9 HAK2 H H 0.000 -14.225 -1.499 -3.908
DR9 CAL C C1 0.000 -14.957 -0.602 -5.702
DR9 HAL H H 0.000 -14.830 0.133 -6.480
DR9 CAM C C1 0.000 -15.931 -1.475 -5.780
DR9 HAM H H 0.000 -16.529 -1.537 -6.673
DR9 CAN C CH2 0.000 -16.213 -2.392 -4.618
DR9 HAN1 H H 0.000 -15.602 -2.095 -3.763
DR9 HAN2 H H 0.000 -15.970 -3.419 -4.898
DR9 CAO C CH2 0.000 -17.695 -2.301 -4.245
DR9 HAO1 H H 0.000 -18.304 -2.597 -5.101
DR9 HAO2 H H 0.000 -17.936 -1.273 -3.966
DR9 CAP C CH2 0.000 -17.982 -3.232 -3.066
DR9 HAP1 H H 0.000 -17.372 -2.935 -2.211
DR9 HAP2 H H 0.000 -17.739 -4.259 -3.346
DR9 CAQ C CH2 0.000 -19.463 -3.141 -2.693
DR9 HAQ1 H H 0.000 -20.073 -3.438 -3.549
DR9 HAQ2 H H 0.000 -19.706 -2.113 -2.414
DR9 CBH C CH2 0.000 -19.750 -4.072 -1.513
DR9 HBH1 H H 0.000 -19.139 -3.774 -0.659
DR9 HBH2 H H 0.000 -19.506 -5.099 -1.793
DR9 CBS C CH2 0.000 -21.231 -3.981 -1.140
DR9 HBS1 H H 0.000 -21.840 -4.277 -1.997
DR9 HBS2 H H 0.000 -21.473 -2.953 -0.862
DR9 CBV C CH2 0.000 -21.519 -4.912 0.039
DR9 HBV1 H H 0.000 -20.908 -4.615 0.894
DR9 HBV2 H H 0.000 -21.276 -5.939 -0.241
DR9 CBX C CH3 0.000 -23.000 -4.820 0.411
DR9 HBX3 H H 0.000 -23.595 -5.108 -0.418
DR9 HBX2 H H 0.000 -23.204 -5.465 1.228
DR9 HBX1 H H 0.000 -23.239 -3.824 0.683
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
DR9 OBJ n/a CBC START
DR9 CBC OBJ OBD .
DR9 CBB CBC CBA .
DR9 HBB1 CBB . .
DR9 HBB2 CBB . .
DR9 CBA CBB CAZ .
DR9 HBA1 CBA . .
DR9 HBA2 CBA . .
DR9 CAZ CBA CAY .
DR9 HAZ1 CAZ . .
DR9 HAZ2 CAZ . .
DR9 CAY CAZ CAX .
DR9 HAY1 CAY . .
DR9 HAY2 CAY . .
DR9 CAX CAY CAW .
DR9 HAX1 CAX . .
DR9 HAX2 CAX . .
DR9 CAW CAX CAV .
DR9 HAW1 CAW . .
DR9 HAW2 CAW . .
DR9 CAV CAW CAU .
DR9 HAV1 CAV . .
DR9 HAV2 CAV . .
DR9 CAU CAV CAT .
DR9 HAU CAU . .
DR9 CAT CAU CAS .
DR9 HAT CAT . .
DR9 CAS CAT CAR .
DR9 HAS1 CAS . .
DR9 HAS2 CAS . .
DR9 CAR CAS CBI .
DR9 HAR1 CAR . .
DR9 HAR2 CAR . .
DR9 CBI CAR CBT .
DR9 HBI1 CBI . .
DR9 HBI2 CBI . .
DR9 CBT CBI CBW .
DR9 HBT1 CBT . .
DR9 HBT2 CBT . .
DR9 CBW CBT CBY .
DR9 HBW1 CBW . .
DR9 HBW2 CBW . .
DR9 CBY CBW HBY1 .
DR9 HBY3 CBY . .
DR9 HBY2 CBY . .
DR9 HBY1 CBY . .
DR9 OBD CBC CBE .
DR9 CBE OBD CAB .
DR9 HBE CBE . .
DR9 CBK CBE OBL .
DR9 HBK1 CBK . .
DR9 HBK2 CBK . .
DR9 OBL CBK PBM .
DR9 PBM OBL OBU .
DR9 OBF PBM . .
DR9 OBN PBM CBO .
DR9 CBO OBN CBP .
DR9 HBO1 CBO . .
DR9 HBO2 CBO . .
DR9 CBP CBO OBG .
DR9 HBP CBP . .
DR9 CBQ CBP OBR .
DR9 HBQ1 CBQ . .
DR9 HBQ2 CBQ . .
DR9 OBR CBQ HBR .
DR9 HBR OBR . .
DR9 OBG CBP HBG .
DR9 HBG OBG . .
DR9 OBU PBM . .
DR9 CAB CBE OAC .
DR9 HAB1 CAB . .
DR9 HAB2 CAB . .
DR9 OAC CAB CAD .
DR9 CAD OAC CAE .
DR9 OAA CAD . .
DR9 CAE CAD CAF .
DR9 HAE1 CAE . .
DR9 HAE2 CAE . .
DR9 CAF CAE CAG .
DR9 HAF1 CAF . .
DR9 HAF2 CAF . .
DR9 CAG CAF CAH .
DR9 HAG1 CAG . .
DR9 HAG2 CAG . .
DR9 CAH CAG CAI .
DR9 HAH1 CAH . .
DR9 HAH2 CAH . .
DR9 CAI CAH CAJ .
DR9 HAI1 CAI . .
DR9 HAI2 CAI . .
DR9 CAJ CAI CAK .
DR9 HAJ1 CAJ . .
DR9 HAJ2 CAJ . .
DR9 CAK CAJ CAL .
DR9 HAK1 CAK . .
DR9 HAK2 CAK . .
DR9 CAL CAK CAM .
DR9 HAL CAL . .
DR9 CAM CAL CAN .
DR9 HAM CAM . .
DR9 CAN CAM CAO .
DR9 HAN1 CAN . .
DR9 HAN2 CAN . .
DR9 CAO CAN CAP .
DR9 HAO1 CAO . .
DR9 HAO2 CAO . .
DR9 CAP CAO CAQ .
DR9 HAP1 CAP . .
DR9 HAP2 CAP . .
DR9 CAQ CAP CBH .
DR9 HAQ1 CAQ . .
DR9 HAQ2 CAQ . .
DR9 CBH CAQ CBS .
DR9 HBH1 CBH . .
DR9 HBH2 CBH . .
DR9 CBS CBH CBV .
DR9 HBS1 CBS . .
DR9 HBS2 CBS . .
DR9 CBV CBS CBX .
DR9 HBV1 CBV . .
DR9 HBV2 CBV . .
DR9 CBX CBV HBX1 .
DR9 HBX3 CBX . .
DR9 HBX2 CBX . .
DR9 HBX1 CBX . END
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
DR9 CBX CBV single 1.513 0.020
DR9 HBX1 CBX single 1.059 0.020
DR9 HBX2 CBX single 1.059 0.020
DR9 HBX3 CBX single 1.059 0.020
DR9 CBV CBS single 1.524 0.020
DR9 HBV1 CBV single 1.092 0.020
DR9 HBV2 CBV single 1.092 0.020
DR9 CBS CBH single 1.524 0.020
DR9 HBS1 CBS single 1.092 0.020
DR9 HBS2 CBS single 1.092 0.020
DR9 CBH CAQ single 1.524 0.020
DR9 HBH1 CBH single 1.092 0.020
DR9 HBH2 CBH single 1.092 0.020
DR9 CAQ CAP single 1.524 0.020
DR9 HAQ1 CAQ single 1.092 0.020
DR9 HAQ2 CAQ single 1.092 0.020
DR9 CAP CAO single 1.524 0.020
DR9 HAP1 CAP single 1.092 0.020
DR9 HAP2 CAP single 1.092 0.020
DR9 CAO CAN single 1.524 0.020
DR9 HAO1 CAO single 1.092 0.020
DR9 HAO2 CAO single 1.092 0.020
DR9 CAN CAM single 1.510 0.020
DR9 HAN1 CAN single 1.092 0.020
DR9 HAN2 CAN single 1.092 0.020
DR9 CAM CAL double 1.330 0.020
DR9 HAM CAM single 1.077 0.020
DR9 CAL CAK single 1.510 0.020
DR9 HAL CAL single 1.077 0.020
DR9 CAK CAJ single 1.524 0.020
DR9 HAK1 CAK single 1.092 0.020
DR9 HAK2 CAK single 1.092 0.020
DR9 CAJ CAI single 1.524 0.020
DR9 HAJ1 CAJ single 1.092 0.020
DR9 HAJ2 CAJ single 1.092 0.020
DR9 CAI CAH single 1.524 0.020
DR9 HAI1 CAI single 1.092 0.020
DR9 HAI2 CAI single 1.092 0.020
DR9 CAH CAG single 1.524 0.020
DR9 HAH1 CAH single 1.092 0.020
DR9 HAH2 CAH single 1.092 0.020
DR9 CAG CAF single 1.524 0.020
DR9 HAG1 CAG single 1.092 0.020
DR9 HAG2 CAG single 1.092 0.020
DR9 CAF CAE single 1.524 0.020
DR9 HAF1 CAF single 1.092 0.020
DR9 HAF2 CAF single 1.092 0.020
DR9 CAE CAD single 1.510 0.020
DR9 HAE1 CAE single 1.092 0.020
DR9 HAE2 CAE single 1.092 0.020
DR9 OAA CAD deloc 1.220 0.020
DR9 CAD OAC deloc 1.454 0.020
DR9 OAC CAB single 1.426 0.020
DR9 CAB CBE single 1.524 0.020
DR9 HAB1 CAB single 1.092 0.020
DR9 HAB2 CAB single 1.092 0.020
DR9 CBK CBE single 1.524 0.020
DR9 CBE OBD single 1.426 0.020
DR9 HBE CBE single 1.099 0.020
DR9 OBL CBK single 1.426 0.020
DR9 HBK1 CBK single 1.092 0.020
DR9 HBK2 CBK single 1.092 0.020
DR9 PBM OBL single 1.610 0.020
DR9 OBU PBM deloc 1.510 0.020
DR9 OBF PBM deloc 1.510 0.020
DR9 OBN PBM single 1.610 0.020
DR9 CBO OBN single 1.426 0.020
DR9 CBP CBO single 1.524 0.020
DR9 HBO1 CBO single 1.092 0.020
DR9 HBO2 CBO single 1.092 0.020
DR9 OBG CBP single 1.432 0.020
DR9 CBQ CBP single 1.524 0.020
DR9 HBP CBP single 1.099 0.020
DR9 HBG OBG single 0.967 0.020
DR9 OBR CBQ single 1.432 0.020
DR9 HBQ1 CBQ single 1.092 0.020
DR9 HBQ2 CBQ single 1.092 0.020
DR9 HBR OBR single 0.967 0.020
DR9 OBD CBC deloc 1.454 0.020
DR9 CBC OBJ deloc 1.220 0.020
DR9 CBB CBC single 1.510 0.020
DR9 CBA CBB single 1.524 0.020
DR9 HBB1 CBB single 1.092 0.020
DR9 HBB2 CBB single 1.092 0.020
DR9 CAZ CBA single 1.524 0.020
DR9 HBA1 CBA single 1.092 0.020
DR9 HBA2 CBA single 1.092 0.020
DR9 CAY CAZ single 1.524 0.020
DR9 HAZ1 CAZ single 1.092 0.020
DR9 HAZ2 CAZ single 1.092 0.020
DR9 CAX CAY single 1.524 0.020
DR9 HAY1 CAY single 1.092 0.020
DR9 HAY2 CAY single 1.092 0.020
DR9 CAW CAX single 1.524 0.020
DR9 HAX1 CAX single 1.092 0.020
DR9 HAX2 CAX single 1.092 0.020
DR9 CAV CAW single 1.524 0.020
DR9 HAW1 CAW single 1.092 0.020
DR9 HAW2 CAW single 1.092 0.020
DR9 CAU CAV single 1.510 0.020
DR9 HAV1 CAV single 1.092 0.020
DR9 HAV2 CAV single 1.092 0.020
DR9 CAT CAU double 1.330 0.020
DR9 HAU CAU single 1.077 0.020
DR9 CAS CAT single 1.510 0.020
DR9 HAT CAT single 1.077 0.020
DR9 CAR CAS single 1.524 0.020
DR9 HAS1 CAS single 1.092 0.020
DR9 HAS2 CAS single 1.092 0.020
DR9 CBI CAR single 1.524 0.020
DR9 HAR1 CAR single 1.092 0.020
DR9 HAR2 CAR single 1.092 0.020
DR9 CBT CBI single 1.524 0.020
DR9 HBI1 CBI single 1.092 0.020
DR9 HBI2 CBI single 1.092 0.020
DR9 CBW CBT single 1.524 0.020
DR9 HBT1 CBT single 1.092 0.020
DR9 HBT2 CBT single 1.092 0.020
DR9 CBY CBW single 1.513 0.020
DR9 HBW1 CBW single 1.092 0.020
DR9 HBW2 CBW single 1.092 0.020
DR9 HBY1 CBY single 1.059 0.020
DR9 HBY2 CBY single 1.059 0.020
DR9 HBY3 CBY 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
DR9 OBJ CBC CBB 120.500 3.000
DR9 OBJ CBC OBD 119.000 3.000
DR9 CBB CBC OBD 120.000 3.000
DR9 CBC CBB HBB1 109.470 3.000
DR9 CBC CBB HBB2 109.470 3.000
DR9 CBC CBB CBA 109.470 3.000
DR9 HBB1 CBB HBB2 107.900 3.000
DR9 HBB1 CBB CBA 109.470 3.000
DR9 HBB2 CBB CBA 109.470 3.000
DR9 CBB CBA HBA1 109.470 3.000
DR9 CBB CBA HBA2 109.470 3.000
DR9 CBB CBA CAZ 111.000 3.000
DR9 HBA1 CBA HBA2 107.900 3.000
DR9 HBA1 CBA CAZ 109.470 3.000
DR9 HBA2 CBA CAZ 109.470 3.000
DR9 CBA CAZ HAZ1 109.470 3.000
DR9 CBA CAZ HAZ2 109.470 3.000
DR9 CBA CAZ CAY 111.000 3.000
DR9 HAZ1 CAZ HAZ2 107.900 3.000
DR9 HAZ1 CAZ CAY 109.470 3.000
DR9 HAZ2 CAZ CAY 109.470 3.000
DR9 CAZ CAY HAY1 109.470 3.000
DR9 CAZ CAY HAY2 109.470 3.000
DR9 CAZ CAY CAX 111.000 3.000
DR9 HAY1 CAY HAY2 107.900 3.000
DR9 HAY1 CAY CAX 109.470 3.000
DR9 HAY2 CAY CAX 109.470 3.000
DR9 CAY CAX HAX1 109.470 3.000
DR9 CAY CAX HAX2 109.470 3.000
DR9 CAY CAX CAW 111.000 3.000
DR9 HAX1 CAX HAX2 107.900 3.000
DR9 HAX1 CAX CAW 109.470 3.000
DR9 HAX2 CAX CAW 109.470 3.000
DR9 CAX CAW HAW1 109.470 3.000
DR9 CAX CAW HAW2 109.470 3.000
DR9 CAX CAW CAV 111.000 3.000
DR9 HAW1 CAW HAW2 107.900 3.000
DR9 HAW1 CAW CAV 109.470 3.000
DR9 HAW2 CAW CAV 109.470 3.000
DR9 CAW CAV HAV1 109.470 3.000
DR9 CAW CAV HAV2 109.470 3.000
DR9 CAW CAV CAU 109.470 3.000
DR9 HAV1 CAV HAV2 107.900 3.000
DR9 HAV1 CAV CAU 109.470 3.000
DR9 HAV2 CAV CAU 109.470 3.000
DR9 CAV CAU HAU 120.000 3.000
DR9 CAV CAU CAT 120.000 3.000
DR9 HAU CAU CAT 120.000 3.000
DR9 CAU CAT HAT 120.000 3.000
DR9 CAU CAT CAS 120.000 3.000
DR9 HAT CAT CAS 120.000 3.000
DR9 CAT CAS HAS1 109.470 3.000
DR9 CAT CAS HAS2 109.470 3.000
DR9 CAT CAS CAR 109.470 3.000
DR9 HAS1 CAS HAS2 107.900 3.000
DR9 HAS1 CAS CAR 109.470 3.000
DR9 HAS2 CAS CAR 109.470 3.000
DR9 CAS CAR HAR1 109.470 3.000
DR9 CAS CAR HAR2 109.470 3.000
DR9 CAS CAR CBI 111.000 3.000
DR9 HAR1 CAR HAR2 107.900 3.000
DR9 HAR1 CAR CBI 109.470 3.000
DR9 HAR2 CAR CBI 109.470 3.000
DR9 CAR CBI HBI1 109.470 3.000
DR9 CAR CBI HBI2 109.470 3.000
DR9 CAR CBI CBT 111.000 3.000
DR9 HBI1 CBI HBI2 107.900 3.000
DR9 HBI1 CBI CBT 109.470 3.000
DR9 HBI2 CBI CBT 109.470 3.000
DR9 CBI CBT HBT1 109.470 3.000
DR9 CBI CBT HBT2 109.470 3.000
DR9 CBI CBT CBW 111.000 3.000
DR9 HBT1 CBT HBT2 107.900 3.000
DR9 HBT1 CBT CBW 109.470 3.000
DR9 HBT2 CBT CBW 109.470 3.000
DR9 CBT CBW HBW1 109.470 3.000
DR9 CBT CBW HBW2 109.470 3.000
DR9 CBT CBW CBY 111.000 3.000
DR9 HBW1 CBW HBW2 107.900 3.000
DR9 HBW1 CBW CBY 109.470 3.000
DR9 HBW2 CBW CBY 109.470 3.000
DR9 CBW CBY HBY3 109.470 3.000
DR9 CBW CBY HBY2 109.470 3.000
DR9 CBW CBY HBY1 109.470 3.000
DR9 HBY3 CBY HBY2 109.470 3.000
DR9 HBY3 CBY HBY1 109.470 3.000
DR9 HBY2 CBY HBY1 109.470 3.000
DR9 CBC OBD CBE 111.800 3.000
DR9 OBD CBE HBE 109.470 3.000
DR9 OBD CBE CBK 109.470 3.000
DR9 OBD CBE CAB 109.470 3.000
DR9 HBE CBE CBK 108.340 3.000
DR9 HBE CBE CAB 108.340 3.000
DR9 CBK CBE CAB 109.470 3.000
DR9 CBE CBK HBK1 109.470 3.000
DR9 CBE CBK HBK2 109.470 3.000
DR9 CBE CBK OBL 109.470 3.000
DR9 HBK1 CBK HBK2 107.900 3.000
DR9 HBK1 CBK OBL 109.470 3.000
DR9 HBK2 CBK OBL 109.470 3.000
DR9 CBK OBL PBM 120.500 3.000
DR9 OBL PBM OBN 102.600 3.000
DR9 OBL PBM OBF 108.200 3.000
DR9 OBL PBM OBU 108.200 3.000
DR9 OBN PBM OBF 108.200 3.000
DR9 OBN PBM OBU 108.200 3.000
DR9 OBF PBM OBU 119.900 3.000
DR9 PBM OBN CBO 120.500 3.000
DR9 OBN CBO HBO1 109.470 3.000
DR9 OBN CBO HBO2 109.470 3.000
DR9 OBN CBO CBP 109.470 3.000
DR9 HBO1 CBO HBO2 107.900 3.000
DR9 HBO1 CBO CBP 109.470 3.000
DR9 HBO2 CBO CBP 109.470 3.000
DR9 CBO CBP HBP 108.340 3.000
DR9 CBO CBP CBQ 109.470 3.000
DR9 CBO CBP OBG 109.470 3.000
DR9 HBP CBP CBQ 108.340 3.000
DR9 HBP CBP OBG 109.470 3.000
DR9 CBQ CBP OBG 109.470 3.000
DR9 CBP CBQ HBQ1 109.470 3.000
DR9 CBP CBQ HBQ2 109.470 3.000
DR9 CBP CBQ OBR 109.470 3.000
DR9 HBQ1 CBQ HBQ2 107.900 3.000
DR9 HBQ1 CBQ OBR 109.470 3.000
DR9 HBQ2 CBQ OBR 109.470 3.000
DR9 CBQ OBR HBR 109.470 3.000
DR9 CBP OBG HBG 109.470 3.000
DR9 CBE CAB HAB1 109.470 3.000
DR9 CBE CAB HAB2 109.470 3.000
DR9 CBE CAB OAC 109.470 3.000
DR9 HAB1 CAB HAB2 107.900 3.000
DR9 HAB1 CAB OAC 109.470 3.000
DR9 HAB2 CAB OAC 109.470 3.000
DR9 CAB OAC CAD 120.000 3.000
DR9 OAC CAD OAA 119.000 3.000
DR9 OAC CAD CAE 120.000 3.000
DR9 OAA CAD CAE 120.500 3.000
DR9 CAD CAE HAE1 109.470 3.000
DR9 CAD CAE HAE2 109.470 3.000
DR9 CAD CAE CAF 109.470 3.000
DR9 HAE1 CAE HAE2 107.900 3.000
DR9 HAE1 CAE CAF 109.470 3.000
DR9 HAE2 CAE CAF 109.470 3.000
DR9 CAE CAF HAF1 109.470 3.000
DR9 CAE CAF HAF2 109.470 3.000
DR9 CAE CAF CAG 111.000 3.000
DR9 HAF1 CAF HAF2 107.900 3.000
DR9 HAF1 CAF CAG 109.470 3.000
DR9 HAF2 CAF CAG 109.470 3.000
DR9 CAF CAG HAG1 109.470 3.000
DR9 CAF CAG HAG2 109.470 3.000
DR9 CAF CAG CAH 111.000 3.000
DR9 HAG1 CAG HAG2 107.900 3.000
DR9 HAG1 CAG CAH 109.470 3.000
DR9 HAG2 CAG CAH 109.470 3.000
DR9 CAG CAH HAH1 109.470 3.000
DR9 CAG CAH HAH2 109.470 3.000
DR9 CAG CAH CAI 111.000 3.000
DR9 HAH1 CAH HAH2 107.900 3.000
DR9 HAH1 CAH CAI 109.470 3.000
DR9 HAH2 CAH CAI 109.470 3.000
DR9 CAH CAI HAI1 109.470 3.000
DR9 CAH CAI HAI2 109.470 3.000
DR9 CAH CAI CAJ 111.000 3.000
DR9 HAI1 CAI HAI2 107.900 3.000
DR9 HAI1 CAI CAJ 109.470 3.000
DR9 HAI2 CAI CAJ 109.470 3.000
DR9 CAI CAJ HAJ1 109.470 3.000
DR9 CAI CAJ HAJ2 109.470 3.000
DR9 CAI CAJ CAK 111.000 3.000
DR9 HAJ1 CAJ HAJ2 107.900 3.000
DR9 HAJ1 CAJ CAK 109.470 3.000
DR9 HAJ2 CAJ CAK 109.470 3.000
DR9 CAJ CAK HAK1 109.470 3.000
DR9 CAJ CAK HAK2 109.470 3.000
DR9 CAJ CAK CAL 109.470 3.000
DR9 HAK1 CAK HAK2 107.900 3.000
DR9 HAK1 CAK CAL 109.470 3.000
DR9 HAK2 CAK CAL 109.470 3.000
DR9 CAK CAL HAL 120.000 3.000
DR9 CAK CAL CAM 120.000 3.000
DR9 HAL CAL CAM 120.000 3.000
DR9 CAL CAM HAM 120.000 3.000
DR9 CAL CAM CAN 120.000 3.000
DR9 HAM CAM CAN 120.000 3.000
DR9 CAM CAN HAN1 109.470 3.000
DR9 CAM CAN HAN2 109.470 3.000
DR9 CAM CAN CAO 109.470 3.000
DR9 HAN1 CAN HAN2 107.900 3.000
DR9 HAN1 CAN CAO 109.470 3.000
DR9 HAN2 CAN CAO 109.470 3.000
DR9 CAN CAO HAO1 109.470 3.000
DR9 CAN CAO HAO2 109.470 3.000
DR9 CAN CAO CAP 111.000 3.000
DR9 HAO1 CAO HAO2 107.900 3.000
DR9 HAO1 CAO CAP 109.470 3.000
DR9 HAO2 CAO CAP 109.470 3.000
DR9 CAO CAP HAP1 109.470 3.000
DR9 CAO CAP HAP2 109.470 3.000
DR9 CAO CAP CAQ 111.000 3.000
DR9 HAP1 CAP HAP2 107.900 3.000
DR9 HAP1 CAP CAQ 109.470 3.000
DR9 HAP2 CAP CAQ 109.470 3.000
DR9 CAP CAQ HAQ1 109.470 3.000
DR9 CAP CAQ HAQ2 109.470 3.000
DR9 CAP CAQ CBH 111.000 3.000
DR9 HAQ1 CAQ HAQ2 107.900 3.000
DR9 HAQ1 CAQ CBH 109.470 3.000
DR9 HAQ2 CAQ CBH 109.470 3.000
DR9 CAQ CBH HBH1 109.470 3.000
DR9 CAQ CBH HBH2 109.470 3.000
DR9 CAQ CBH CBS 111.000 3.000
DR9 HBH1 CBH HBH2 107.900 3.000
DR9 HBH1 CBH CBS 109.470 3.000
DR9 HBH2 CBH CBS 109.470 3.000
DR9 CBH CBS HBS1 109.470 3.000
DR9 CBH CBS HBS2 109.470 3.000
DR9 CBH CBS CBV 111.000 3.000
DR9 HBS1 CBS HBS2 107.900 3.000
DR9 HBS1 CBS CBV 109.470 3.000
DR9 HBS2 CBS CBV 109.470 3.000
DR9 CBS CBV HBV1 109.470 3.000
DR9 CBS CBV HBV2 109.470 3.000
DR9 CBS CBV CBX 111.000 3.000
DR9 HBV1 CBV HBV2 107.900 3.000
DR9 HBV1 CBV CBX 109.470 3.000
DR9 HBV2 CBV CBX 109.470 3.000
DR9 CBV CBX HBX3 109.470 3.000
DR9 CBV CBX HBX2 109.470 3.000
DR9 CBV CBX HBX1 109.470 3.000
DR9 HBX3 CBX HBX2 109.470 3.000
DR9 HBX3 CBX HBX1 109.470 3.000
DR9 HBX2 CBX HBX1 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
DR9 var_1 OBJ CBC CBB CBA 0.025 20.000 3
DR9 var_2 CBC CBB CBA CAZ 179.993 20.000 3
DR9 var_3 CBB CBA CAZ CAY 179.963 20.000 3
DR9 var_4 CBA CAZ CAY CAX 180.000 20.000 3
DR9 var_5 CAZ CAY CAX CAW -179.963 20.000 3
DR9 var_6 CAY CAX CAW CAV 180.000 20.000 3
DR9 var_7 CAX CAW CAV CAU 179.971 20.000 3
DR9 var_8 CAW CAV CAU CAT 127.602 20.000 1
DR9 CONST_1 CAV CAU CAT CAS 7.577 0.000 0
DR9 var_9 CAU CAT CAS CAR 126.316 20.000 1
DR9 var_10 CAT CAS CAR CBI 179.985 20.000 3
DR9 var_11 CAS CAR CBI CBT 180.000 20.000 3
DR9 var_12 CAR CBI CBT CBW 180.000 20.000 3
DR9 var_13 CBI CBT CBW CBY -179.992 20.000 3
DR9 var_14 CBT CBW CBY HBY1 -60.066 20.000 3
DR9 var_15 OBJ CBC OBD CBE -0.055 20.000 1
DR9 var_16 CBC OBD CBE CAB -149.394 20.000 1
DR9 var_17 OBD CBE CBK OBL 68.169 20.000 3
DR9 var_18 CBE CBK OBL PBM -179.971 20.000 1
DR9 var_19 CBK OBL PBM OBU -55.023 20.000 1
DR9 var_20 OBL PBM OBN CBO 174.959 20.000 1
DR9 var_21 PBM OBN CBO CBP -179.998 20.000 1
DR9 var_22 OBN CBO CBP OBG -65.001 20.000 3
DR9 var_23 CBO CBP CBQ OBR -175.031 20.000 3
DR9 var_24 CBP CBQ OBR HBR 179.952 20.000 1
DR9 var_25 CBO CBP OBG HBG -59.974 20.000 1
DR9 var_26 OBD CBE CAB OAC -66.626 20.000 3
DR9 var_27 CBE CAB OAC CAD -179.957 20.000 1
DR9 var_28 CAB OAC CAD CAE -179.978 20.000 1
DR9 var_29 OAC CAD CAE CAF 179.986 20.000 3
DR9 var_30 CAD CAE CAF CAG -179.998 20.000 3
DR9 var_31 CAE CAF CAG CAH 180.000 20.000 3
DR9 var_32 CAF CAG CAH CAI 179.988 20.000 3
DR9 var_33 CAG CAH CAI CAJ 179.967 20.000 3
DR9 var_34 CAH CAI CAJ CAK 179.979 20.000 3
DR9 var_35 CAI CAJ CAK CAL -179.966 20.000 3
DR9 var_36 CAJ CAK CAL CAM 126.396 20.000 1
DR9 CONST_2 CAK CAL CAM CAN 7.460 0.000 0
DR9 var_37 CAL CAM CAN CAO 127.644 20.000 1
DR9 var_38 CAM CAN CAO CAP 179.998 20.000 3
DR9 var_39 CAN CAO CAP CAQ -179.979 20.000 3
DR9 var_40 CAO CAP CAQ CBH -179.971 20.000 3
DR9 var_41 CAP CAQ CBH CBS 180.000 20.000 3
DR9 var_42 CAQ CBH CBS CBV 179.971 20.000 3
DR9 var_43 CBH CBS CBV CBX 179.997 20.000 3
DR9 var_44 CBS CBV CBX HBX1 -60.021 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
DR9 chir_01 CBE CAB CBK OBD positiv
DR9 chir_02 CBP CBO OBG CBQ 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
DR9 plan-1 CAM 0.020
DR9 plan-1 CAN 0.020
DR9 plan-1 CAL 0.020
DR9 plan-1 HAM 0.020
DR9 plan-1 CAK 0.020
DR9 plan-1 HAL 0.020
DR9 plan-2 CAD 0.020
DR9 plan-2 CAE 0.020
DR9 plan-2 OAA 0.020
DR9 plan-2 OAC 0.020
DR9 plan-3 CBC 0.020
DR9 plan-3 OBD 0.020
DR9 plan-3 OBJ 0.020
DR9 plan-3 CBB 0.020
DR9 plan-4 CAU 0.020
DR9 plan-4 CAV 0.020
DR9 plan-4 CAT 0.020
DR9 plan-4 HAU 0.020
DR9 plan-4 CAS 0.020
DR9 plan-4 HAT 0.020
# ------------------------------------------------------
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