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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
DRR DRR '. ' non-polymer 100 49 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DRR
#
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
DRR O O O 0.000 0.000 0.000 0.000
DRR C C C 0.000 0.267 0.461 1.089
DRR CA C CH1 0.000 1.567 1.189 1.315
DRR HA H H 0.000 2.341 0.779 0.650
DRR CB C CH1 0.000 2.001 1.025 2.773
DRR HB H H 0.000 3.010 1.440 2.904
DRR CG2 C CH3 0.000 2.010 -0.461 3.139
DRR HG2B H H 0.000 2.435 -0.586 4.101
DRR HG2A H H 0.000 1.017 -0.831 3.142
DRR HG2 H H 0.000 2.583 -0.997 2.428
DRR CG1 C CH3 0.000 1.022 1.770 3.683
DRR HG1B H H 0.000 1.551 2.203 4.492
DRR HG1A H H 0.000 0.536 2.532 3.131
DRR HG1 H H 0.000 0.300 1.091 4.057
DRR N N NH1 0.000 1.363 2.628 1.015
DRR HN H H 0.000 0.678 2.955 0.349
DRR CAD C C 0.000 2.181 3.474 1.715
DRR OAE O O 0.000 2.985 3.041 2.513
DRR CAA C CH2 0.000 2.057 4.957 1.474
DRR HAA H H 0.000 1.265 5.141 0.745
DRR HAAA H H 0.000 3.003 5.342 1.088
DRR CAB C CH2 0.000 1.716 5.661 2.789
DRR HAB H H 0.000 2.148 6.664 2.787
DRR HABA H H 0.000 2.127 5.091 3.625
DRR CAC C CH2 0.000 0.196 5.759 2.935
DRR HAC H H 0.000 -0.276 4.951 2.371
DRR HACA H H 0.000 -0.145 6.721 2.545
DRR CAW C CH2 0.000 -0.183 5.642 4.413
DRR HAW H H 0.000 -0.018 6.601 4.908
DRR HAWA H H 0.000 0.436 4.877 4.888
DRR OAV O O2 0.000 -1.561 5.277 4.522
DRR CAU C CR6 0.000 -1.904 4.031 4.100
DRR CAT C CR16 0.000 -2.445 3.851 2.835
DRR HAT H H 0.000 -2.600 4.703 2.185
DRR CAR C CR16 0.000 -2.786 2.583 2.406
DRR HAR H H 0.000 -3.210 2.442 1.419
DRR CAS C CR16 0.000 -1.710 2.938 4.932
DRR HAS H H 0.000 -1.291 3.077 5.921
DRR CAQ C CR16 0.000 -2.052 1.672 4.498
DRR HAQ H H 0.000 -1.901 0.818 5.146
DRR CAP C CR6 0.000 -2.588 1.495 3.235
DRR CAO C CH2 0.000 -2.954 0.111 2.761
DRR HAOA H H 0.000 -3.896 0.151 2.210
DRR HAO H H 0.000 -3.065 -0.553 3.621
DRR NAM N NH1 0.000 -0.603 0.330 2.128
DRR HNAM H H 0.000 -0.410 0.720 3.040
DRR CAN C CH1 0.000 -1.847 -0.417 1.845
DRR HAN H H 0.000 -1.687 -1.487 2.037
DRR CAX C C 0.000 -2.242 -0.214 0.406
DRR OAY O O 0.000 -2.109 0.875 -0.112
DRR NAZ N NH1 0.000 -2.743 -1.243 -0.307
DRR HNAZ H H 0.000 -2.854 -2.150 0.124
DRR CBA C CH1 0.000 -3.127 -1.045 -1.708
DRR HBA H H 0.000 -2.437 -0.332 -2.180
DRR CBK C C 0.000 -4.533 -0.505 -1.772
DRR OBL O O 0.000 -5.258 -0.790 -2.701
DRR NBM N NH1 0.000 -4.979 0.309 -0.773
DRR HNBM H H 0.000 -4.409 0.532 0.031
DRR CBB C CH2 0.000 -3.064 -2.384 -2.448
DRR HBB H H 0.000 -2.223 -2.970 -2.071
DRR HBBA H H 0.000 -2.930 -2.203 -3.517
DRR CBC C CR6 0.000 -4.347 -3.139 -2.221
DRR CBF C CR16 0.000 -4.670 -3.590 -0.955
DRR HBF H H 0.000 -3.980 -3.438 -0.134
DRR CBG C CR16 0.000 -5.872 -4.235 -0.736
DRR HBG H H 0.000 -6.123 -4.591 0.256
DRR CBD C CR16 0.000 -5.211 -3.366 -3.277
DRR HBD H H 0.000 -4.943 -3.038 -4.274
DRR CBE C CR16 0.000 -6.415 -4.010 -3.064
DRR HBE H H 0.000 -7.089 -4.188 -3.893
DRR CBH C CR6 0.000 -6.758 -4.426 -1.786
DRR OBI O O2 0.000 -7.957 -5.027 -1.560
DRR CBJ C CH2 0.000 -9.025 -4.150 -1.177
DRR HBJ H H 0.000 -9.297 -4.331 -0.136
DRR HBJA H H 0.000 -9.894 -4.324 -1.815
DRR CBW C CH2 0.000 -8.552 -2.702 -1.340
DRR HBW H H 0.000 -9.115 -2.222 -2.143
DRR HBWA H H 0.000 -7.488 -2.690 -1.585
DRR CBV C CH2 0.000 -8.783 -1.945 -0.032
DRR HBV H H 0.000 -8.725 -2.640 0.808
DRR HBVA H H 0.000 -9.769 -1.477 -0.049
DRR NBU N NH1 0.000 -7.743 -0.904 0.115
DRR HNBU H H 0.000 -7.362 -0.655 1.016
DRR CBS C C 0.000 -7.325 -0.298 -1.035
DRR OBT O O 0.000 -7.732 -0.672 -2.114
DRR CBN C CH1 0.000 -6.348 0.845 -0.936
DRR HBN H H 0.000 -6.602 1.471 -0.070
DRR CBO C CH1 0.000 -6.417 1.687 -2.212
DRR HBO H H 0.000 -6.280 1.037 -3.087
DRR CBP C CH3 0.000 -7.782 2.374 -2.296
DRR HBPB H H 0.000 -7.829 2.962 -3.176
DRR HBPA H H 0.000 -8.546 1.641 -2.320
DRR HBP H H 0.000 -7.917 2.997 -1.449
DRR CBQ C CH2 0.000 -5.313 2.747 -2.184
DRR HBQ H H 0.000 -4.347 2.261 -2.034
DRR HBQA H H 0.000 -5.500 3.445 -1.366
DRR CBR C CH3 0.000 -5.302 3.506 -3.512
DRR HBRB H H 0.000 -6.240 3.979 -3.660
DRR HBRA H H 0.000 -4.538 4.241 -3.496
DRR HBR H H 0.000 -5.121 2.830 -4.308
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
DRR O n/a C START
DRR C O NAM .
DRR CA C N .
DRR HA CA . .
DRR CB CA CG1 .
DRR HB CB . .
DRR CG2 CB HG2 .
DRR HG2B CG2 . .
DRR HG2A CG2 . .
DRR HG2 CG2 . .
DRR CG1 CB HG1 .
DRR HG1B CG1 . .
DRR HG1A CG1 . .
DRR HG1 CG1 . .
DRR N CA CAD .
DRR HN N . .
DRR CAD N CAA .
DRR OAE CAD . .
DRR CAA CAD CAB .
DRR HAA CAA . .
DRR HAAA CAA . .
DRR CAB CAA CAC .
DRR HAB CAB . .
DRR HABA CAB . .
DRR CAC CAB CAW .
DRR HAC CAC . .
DRR HACA CAC . .
DRR CAW CAC OAV .
DRR HAW CAW . .
DRR HAWA CAW . .
DRR OAV CAW CAU .
DRR CAU OAV CAS .
DRR CAT CAU CAR .
DRR HAT CAT . .
DRR CAR CAT HAR .
DRR HAR CAR . .
DRR CAS CAU CAQ .
DRR HAS CAS . .
DRR CAQ CAS CAP .
DRR HAQ CAQ . .
DRR CAP CAQ CAO .
DRR CAO CAP HAO .
DRR HAOA CAO . .
DRR HAO CAO . .
DRR NAM C CAN .
DRR HNAM NAM . .
DRR CAN NAM CAX .
DRR HAN CAN . .
DRR CAX CAN NAZ .
DRR OAY CAX . .
DRR NAZ CAX CBA .
DRR HNAZ NAZ . .
DRR CBA NAZ CBB .
DRR HBA CBA . .
DRR CBK CBA NBM .
DRR OBL CBK . .
DRR NBM CBK HNBM .
DRR HNBM NBM . .
DRR CBB CBA CBC .
DRR HBB CBB . .
DRR HBBA CBB . .
DRR CBC CBB CBD .
DRR CBF CBC CBG .
DRR HBF CBF . .
DRR CBG CBF HBG .
DRR HBG CBG . .
DRR CBD CBC CBE .
DRR HBD CBD . .
DRR CBE CBD CBH .
DRR HBE CBE . .
DRR CBH CBE OBI .
DRR OBI CBH CBJ .
DRR CBJ OBI CBW .
DRR HBJ CBJ . .
DRR HBJA CBJ . .
DRR CBW CBJ CBV .
DRR HBW CBW . .
DRR HBWA CBW . .
DRR CBV CBW NBU .
DRR HBV CBV . .
DRR HBVA CBV . .
DRR NBU CBV CBS .
DRR HNBU NBU . .
DRR CBS NBU CBN .
DRR OBT CBS . .
DRR CBN CBS CBO .
DRR HBN CBN . .
DRR CBO CBN CBQ .
DRR HBO CBO . .
DRR CBP CBO HBP .
DRR HBPB CBP . .
DRR HBPA CBP . .
DRR HBP CBP . .
DRR CBQ CBO CBR .
DRR HBQ CBQ . .
DRR HBQA CBQ . .
DRR CBR CBQ HBR .
DRR HBRB CBR . .
DRR HBRA CBR . .
DRR HBR CBR . END
DRR CBN NBM . ADD
DRR CBH CBG . ADD
DRR CAN CAO . ADD
DRR CAP CAR . 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
DRR CBR CBQ single 1.513 0.020
DRR CBQ CBO single 1.524 0.020
DRR CBP CBO single 1.524 0.020
DRR CBO CBN single 1.524 0.020
DRR CBN NBM single 1.450 0.020
DRR CBN CBS single 1.500 0.020
DRR NBM CBK single 1.330 0.020
DRR OBL CBK double 1.220 0.020
DRR CBK CBA single 1.500 0.020
DRR OBT CBS double 1.220 0.020
DRR CBS NBU single 1.330 0.020
DRR NBU CBV single 1.450 0.020
DRR CBV CBW single 1.524 0.020
DRR CBW CBJ single 1.524 0.020
DRR CBJ OBI single 1.426 0.020
DRR OBI CBH single 1.370 0.020
DRR CBH CBG double 1.390 0.020
DRR CBH CBE single 1.390 0.020
DRR CBG CBF single 1.390 0.020
DRR CBF CBC double 1.390 0.020
DRR CBE CBD double 1.390 0.020
DRR CBD CBC single 1.390 0.020
DRR CBC CBB single 1.511 0.020
DRR CBB CBA single 1.524 0.020
DRR CBA NAZ single 1.450 0.020
DRR NAZ CAX single 1.330 0.020
DRR OAY CAX double 1.220 0.020
DRR CAX CAN single 1.500 0.020
DRR CAN CAO single 1.524 0.020
DRR CAN NAM single 1.450 0.020
DRR CAO CAP single 1.511 0.020
DRR CAP CAR double 1.390 0.020
DRR CAP CAQ single 1.390 0.020
DRR CAR CAT single 1.390 0.020
DRR CAT CAU double 1.390 0.020
DRR CAQ CAS double 1.390 0.020
DRR CAS CAU single 1.390 0.020
DRR CAU OAV single 1.370 0.020
DRR OAV CAW single 1.426 0.020
DRR CAW CAC single 1.524 0.020
DRR CAC CAB single 1.524 0.020
DRR CAB CAA single 1.524 0.020
DRR CAA CAD single 1.510 0.020
DRR OAE CAD double 1.220 0.020
DRR CAD N single 1.330 0.020
DRR N CA single 1.450 0.020
DRR CB CA single 1.524 0.020
DRR CA C single 1.500 0.020
DRR CG1 CB single 1.524 0.020
DRR CG2 CB single 1.524 0.020
DRR C O double 1.220 0.020
DRR NAM C single 1.330 0.020
DRR HBR CBR single 1.059 0.020
DRR HBRA CBR single 1.059 0.020
DRR HBRB CBR single 1.059 0.020
DRR HBQ CBQ single 1.092 0.020
DRR HBQA CBQ single 1.092 0.020
DRR HBO CBO single 1.099 0.020
DRR HBP CBP single 1.059 0.020
DRR HBPA CBP single 1.059 0.020
DRR HBPB CBP single 1.059 0.020
DRR HBN CBN single 1.099 0.020
DRR HNBM NBM single 1.010 0.020
DRR HNBU NBU single 1.010 0.020
DRR HBV CBV single 1.092 0.020
DRR HBVA CBV single 1.092 0.020
DRR HBW CBW single 1.092 0.020
DRR HBWA CBW single 1.092 0.020
DRR HBJ CBJ single 1.092 0.020
DRR HBJA CBJ single 1.092 0.020
DRR HBG CBG single 1.083 0.020
DRR HBF CBF single 1.083 0.020
DRR HBE CBE single 1.083 0.020
DRR HBD CBD single 1.083 0.020
DRR HBB CBB single 1.092 0.020
DRR HBBA CBB single 1.092 0.020
DRR HBA CBA single 1.099 0.020
DRR HNAZ NAZ single 1.010 0.020
DRR HAN CAN single 1.099 0.020
DRR HAO CAO single 1.092 0.020
DRR HAOA CAO single 1.092 0.020
DRR HAR CAR single 1.083 0.020
DRR HAT CAT single 1.083 0.020
DRR HAQ CAQ single 1.083 0.020
DRR HAS CAS single 1.083 0.020
DRR HAW CAW single 1.092 0.020
DRR HAWA CAW single 1.092 0.020
DRR HAC CAC single 1.092 0.020
DRR HACA CAC single 1.092 0.020
DRR HAB CAB single 1.092 0.020
DRR HABA CAB single 1.092 0.020
DRR HAA CAA single 1.092 0.020
DRR HAAA CAA single 1.092 0.020
DRR HN N single 1.010 0.020
DRR HA CA single 1.099 0.020
DRR HB CB single 1.099 0.020
DRR HG1 CG1 single 1.059 0.020
DRR HG1A CG1 single 1.059 0.020
DRR HG1B CG1 single 1.059 0.020
DRR HG2 CG2 single 1.059 0.020
DRR HG2A CG2 single 1.059 0.020
DRR HG2B CG2 single 1.059 0.020
DRR HNAM NAM single 1.010 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
DRR O C CA 120.500 3.000
DRR O C NAM 123.000 3.000
DRR CA C NAM 116.500 3.000
DRR C CA HA 108.810 3.000
DRR C CA CB 109.470 3.000
DRR C CA N 111.600 3.000
DRR HA CA CB 108.340 3.000
DRR HA CA N 108.550 3.000
DRR CB CA N 110.000 3.000
DRR CA CB HB 108.340 3.000
DRR CA CB CG2 111.000 3.000
DRR CA CB CG1 111.000 3.000
DRR HB CB CG2 108.340 3.000
DRR HB CB CG1 108.340 3.000
DRR CG2 CB CG1 111.000 3.000
DRR CB CG2 HG2B 109.470 3.000
DRR CB CG2 HG2A 109.470 3.000
DRR CB CG2 HG2 109.470 3.000
DRR HG2B CG2 HG2A 109.470 3.000
DRR HG2B CG2 HG2 109.470 3.000
DRR HG2A CG2 HG2 109.470 3.000
DRR CB CG1 HG1B 109.470 3.000
DRR CB CG1 HG1A 109.470 3.000
DRR CB CG1 HG1 109.470 3.000
DRR HG1B CG1 HG1A 109.470 3.000
DRR HG1B CG1 HG1 109.470 3.000
DRR HG1A CG1 HG1 109.470 3.000
DRR CA N HN 118.500 3.000
DRR CA N CAD 121.500 3.000
DRR HN N CAD 120.000 3.000
DRR N CAD OAE 123.000 3.000
DRR N CAD CAA 116.500 3.000
DRR OAE CAD CAA 120.500 3.000
DRR CAD CAA HAA 109.470 3.000
DRR CAD CAA HAAA 109.470 3.000
DRR CAD CAA CAB 109.470 3.000
DRR HAA CAA HAAA 107.900 3.000
DRR HAA CAA CAB 109.470 3.000
DRR HAAA CAA CAB 109.470 3.000
DRR CAA CAB HAB 109.470 3.000
DRR CAA CAB HABA 109.470 3.000
DRR CAA CAB CAC 111.000 3.000
DRR HAB CAB HABA 107.900 3.000
DRR HAB CAB CAC 109.470 3.000
DRR HABA CAB CAC 109.470 3.000
DRR CAB CAC HAC 109.470 3.000
DRR CAB CAC HACA 109.470 3.000
DRR CAB CAC CAW 111.000 3.000
DRR HAC CAC HACA 107.900 3.000
DRR HAC CAC CAW 109.470 3.000
DRR HACA CAC CAW 109.470 3.000
DRR CAC CAW HAW 109.470 3.000
DRR CAC CAW HAWA 109.470 3.000
DRR CAC CAW OAV 109.470 3.000
DRR HAW CAW HAWA 107.900 3.000
DRR HAW CAW OAV 109.470 3.000
DRR HAWA CAW OAV 109.470 3.000
DRR CAW OAV CAU 120.000 3.000
DRR OAV CAU CAT 120.000 3.000
DRR OAV CAU CAS 120.000 3.000
DRR CAT CAU CAS 120.000 3.000
DRR CAU CAT HAT 120.000 3.000
DRR CAU CAT CAR 120.000 3.000
DRR HAT CAT CAR 120.000 3.000
DRR CAT CAR HAR 120.000 3.000
DRR CAT CAR CAP 120.000 3.000
DRR HAR CAR CAP 120.000 3.000
DRR CAU CAS HAS 120.000 3.000
DRR CAU CAS CAQ 120.000 3.000
DRR HAS CAS CAQ 120.000 3.000
DRR CAS CAQ HAQ 120.000 3.000
DRR CAS CAQ CAP 120.000 3.000
DRR HAQ CAQ CAP 120.000 3.000
DRR CAQ CAP CAO 120.000 3.000
DRR CAQ CAP CAR 120.000 3.000
DRR CAO CAP CAR 120.000 3.000
DRR CAP CAO HAOA 109.470 3.000
DRR CAP CAO HAO 109.470 3.000
DRR CAP CAO CAN 109.470 3.000
DRR HAOA CAO HAO 107.900 3.000
DRR HAOA CAO CAN 109.470 3.000
DRR HAO CAO CAN 109.470 3.000
DRR C NAM HNAM 120.000 3.000
DRR C NAM CAN 121.500 3.000
DRR HNAM NAM CAN 118.500 3.000
DRR NAM CAN HAN 108.550 3.000
DRR NAM CAN CAX 111.600 3.000
DRR NAM CAN CAO 110.000 3.000
DRR HAN CAN CAX 108.810 3.000
DRR HAN CAN CAO 108.340 3.000
DRR CAX CAN CAO 109.470 3.000
DRR CAN CAX OAY 120.500 3.000
DRR CAN CAX NAZ 116.500 3.000
DRR OAY CAX NAZ 123.000 3.000
DRR CAX NAZ HNAZ 120.000 3.000
DRR CAX NAZ CBA 121.500 3.000
DRR HNAZ NAZ CBA 118.500 3.000
DRR NAZ CBA HBA 108.550 3.000
DRR NAZ CBA CBK 111.600 3.000
DRR NAZ CBA CBB 110.000 3.000
DRR HBA CBA CBK 108.810 3.000
DRR HBA CBA CBB 108.340 3.000
DRR CBK CBA CBB 109.470 3.000
DRR CBA CBK OBL 120.500 3.000
DRR CBA CBK NBM 116.500 3.000
DRR OBL CBK NBM 123.000 3.000
DRR CBK NBM HNBM 120.000 3.000
DRR CBK NBM CBN 121.500 3.000
DRR HNBM NBM CBN 118.500 3.000
DRR CBA CBB HBB 109.470 3.000
DRR CBA CBB HBBA 109.470 3.000
DRR CBA CBB CBC 109.470 3.000
DRR HBB CBB HBBA 107.900 3.000
DRR HBB CBB CBC 109.470 3.000
DRR HBBA CBB CBC 109.470 3.000
DRR CBB CBC CBF 120.000 3.000
DRR CBB CBC CBD 120.000 3.000
DRR CBF CBC CBD 120.000 3.000
DRR CBC CBF HBF 120.000 3.000
DRR CBC CBF CBG 120.000 3.000
DRR HBF CBF CBG 120.000 3.000
DRR CBF CBG HBG 120.000 3.000
DRR CBF CBG CBH 120.000 3.000
DRR HBG CBG CBH 120.000 3.000
DRR CBC CBD HBD 120.000 3.000
DRR CBC CBD CBE 120.000 3.000
DRR HBD CBD CBE 120.000 3.000
DRR CBD CBE HBE 120.000 3.000
DRR CBD CBE CBH 120.000 3.000
DRR HBE CBE CBH 120.000 3.000
DRR CBE CBH OBI 120.000 3.000
DRR CBE CBH CBG 120.000 3.000
DRR OBI CBH CBG 120.000 3.000
DRR CBH OBI CBJ 120.000 3.000
DRR OBI CBJ HBJ 109.470 3.000
DRR OBI CBJ HBJA 109.470 3.000
DRR OBI CBJ CBW 109.470 3.000
DRR HBJ CBJ HBJA 107.900 3.000
DRR HBJ CBJ CBW 109.470 3.000
DRR HBJA CBJ CBW 109.470 3.000
DRR CBJ CBW HBW 109.470 3.000
DRR CBJ CBW HBWA 109.470 3.000
DRR CBJ CBW CBV 111.000 3.000
DRR HBW CBW HBWA 107.900 3.000
DRR HBW CBW CBV 109.470 3.000
DRR HBWA CBW CBV 109.470 3.000
DRR CBW CBV HBV 109.470 3.000
DRR CBW CBV HBVA 109.470 3.000
DRR CBW CBV NBU 112.000 3.000
DRR HBV CBV HBVA 107.900 3.000
DRR HBV CBV NBU 109.470 3.000
DRR HBVA CBV NBU 109.470 3.000
DRR CBV NBU HNBU 118.500 3.000
DRR CBV NBU CBS 121.500 3.000
DRR HNBU NBU CBS 120.000 3.000
DRR NBU CBS OBT 123.000 3.000
DRR NBU CBS CBN 116.500 3.000
DRR OBT CBS CBN 120.500 3.000
DRR CBS CBN HBN 108.810 3.000
DRR CBS CBN CBO 109.470 3.000
DRR CBS CBN NBM 111.600 3.000
DRR HBN CBN CBO 108.340 3.000
DRR HBN CBN NBM 108.550 3.000
DRR CBO CBN NBM 110.000 3.000
DRR CBN CBO HBO 108.340 3.000
DRR CBN CBO CBP 111.000 3.000
DRR CBN CBO CBQ 111.000 3.000
DRR HBO CBO CBP 108.340 3.000
DRR HBO CBO CBQ 108.340 3.000
DRR CBP CBO CBQ 111.000 3.000
DRR CBO CBP HBPB 109.470 3.000
DRR CBO CBP HBPA 109.470 3.000
DRR CBO CBP HBP 109.470 3.000
DRR HBPB CBP HBPA 109.470 3.000
DRR HBPB CBP HBP 109.470 3.000
DRR HBPA CBP HBP 109.470 3.000
DRR CBO CBQ HBQ 109.470 3.000
DRR CBO CBQ HBQA 109.470 3.000
DRR CBO CBQ CBR 111.000 3.000
DRR HBQ CBQ HBQA 107.900 3.000
DRR HBQ CBQ CBR 109.470 3.000
DRR HBQA CBQ CBR 109.470 3.000
DRR CBQ CBR HBRB 109.470 3.000
DRR CBQ CBR HBRA 109.470 3.000
DRR CBQ CBR HBR 109.470 3.000
DRR HBRB CBR HBRA 109.470 3.000
DRR HBRB CBR HBR 109.470 3.000
DRR HBRA CBR HBR 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
DRR var_1 O C CA N 89.642 20.000 3
DRR var_2 C CA CB CG1 -67.507 20.000 3
DRR var_3 CA CB CG2 HG2 52.318 20.000 3
DRR var_4 CA CB CG1 HG1 96.534 20.000 3
DRR var_5 C CA N CAD 151.469 20.000 3
DRR CONST_1 CA N CAD CAA 180.000 0.000 0
DRR var_6 N CAD CAA CAB 121.428 20.000 3
DRR var_7 CAD CAA CAB CAC -91.167 20.000 3
DRR var_8 CAA CAB CAC CAW 146.196 20.000 3
DRR var_9 CAB CAC CAW OAV -160.420 20.000 3
DRR var_10 CAC CAW OAV CAU 67.810 20.000 1
DRR var_11 CAW OAV CAU CAS 81.460 20.000 1
DRR CONST_2 OAV CAU CAT CAR 180.000 0.000 0
DRR CONST_3 CAU CAT CAR CAP 0.000 0.000 0
DRR CONST_4 OAV CAU CAS CAQ 180.000 0.000 0
DRR CONST_5 CAU CAS CAQ CAP 0.000 0.000 0
DRR CONST_6 CAS CAQ CAP CAO 180.000 0.000 0
DRR CONST_7 CAQ CAP CAR CAT 0.000 0.000 0
DRR var_12 CAQ CAP CAO CAN -100.310 20.000 2
DRR CONST_8 O C NAM CAN 0.000 0.000 0
DRR var_13 C NAM CAN CAX -31.318 20.000 3
DRR var_14 NAM CAN CAO CAP 21.337 20.000 3
DRR var_15 NAM CAN CAX NAZ 140.717 20.000 3
DRR CONST_9 CAN CAX NAZ CBA 180.000 0.000 0
DRR var_16 CAX NAZ CBA CBB 155.168 20.000 3
DRR var_17 NAZ CBA CBK NBM 32.176 20.000 3
DRR CONST_10 CBA CBK NBM CBN 180.000 0.000 0
DRR var_18 NAZ CBA CBB CBC 83.631 20.000 3
DRR var_19 CBA CBB CBC CBD 113.151 20.000 2
DRR CONST_11 CBB CBC CBF CBG 180.000 0.000 0
DRR CONST_12 CBC CBF CBG CBH 0.000 0.000 0
DRR CONST_13 CBB CBC CBD CBE 180.000 0.000 0
DRR CONST_14 CBC CBD CBE CBH 0.000 0.000 0
DRR CONST_15 CBD CBE CBH OBI 180.000 0.000 0
DRR CONST_16 CBE CBH CBG CBF 0.000 0.000 0
DRR var_20 CBE CBH OBI CBJ -92.156 20.000 1
DRR var_21 CBH OBI CBJ CBW 8.744 20.000 1
DRR var_22 OBI CBJ CBW CBV -126.981 20.000 3
DRR var_23 CBJ CBW CBV NBU 148.904 20.000 3
DRR var_24 CBW CBV NBU CBS 35.146 20.000 3
DRR CONST_17 CBV NBU CBS CBN 180.000 0.000 0
DRR var_25 NBU CBS CBN CBO -159.094 20.000 3
DRR var_26 CBS CBN NBM CBK 59.209 20.000 3
DRR var_27 CBS CBN CBO CBQ -173.373 20.000 3
DRR var_28 CBN CBO CBP HBP 59.679 20.000 3
DRR var_29 CBN CBO CBQ CBR 174.973 20.000 3
DRR var_30 CBO CBQ CBR HBR -59.975 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
DRR chir_01 CBO CBQ CBP CBN positiv
DRR chir_02 CBN CBO NBM CBS positiv
DRR chir_03 CBA CBK CBB NAZ positiv
DRR chir_04 CAN CAX CAO NAM positiv
DRR chir_05 CA N CB C negativ
DRR chir_06 CB CA CG1 CG2 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
DRR plan-1 NBM 0.020
DRR plan-1 CBN 0.020
DRR plan-1 CBK 0.020
DRR plan-1 HNBM 0.020
DRR plan-2 CBK 0.020
DRR plan-2 NBM 0.020
DRR plan-2 OBL 0.020
DRR plan-2 CBA 0.020
DRR plan-2 HNBM 0.020
DRR plan-3 CBS 0.020
DRR plan-3 CBN 0.020
DRR plan-3 OBT 0.020
DRR plan-3 NBU 0.020
DRR plan-3 HNBU 0.020
DRR plan-4 NBU 0.020
DRR plan-4 CBS 0.020
DRR plan-4 CBV 0.020
DRR plan-4 HNBU 0.020
DRR plan-5 CBH 0.020
DRR plan-5 OBI 0.020
DRR plan-5 CBG 0.020
DRR plan-5 CBE 0.020
DRR plan-5 CBF 0.020
DRR plan-5 CBD 0.020
DRR plan-5 CBC 0.020
DRR plan-5 HBG 0.020
DRR plan-5 HBF 0.020
DRR plan-5 HBE 0.020
DRR plan-5 HBD 0.020
DRR plan-5 CBB 0.020
DRR plan-6 NAZ 0.020
DRR plan-6 CBA 0.020
DRR plan-6 CAX 0.020
DRR plan-6 HNAZ 0.020
DRR plan-7 CAX 0.020
DRR plan-7 NAZ 0.020
DRR plan-7 OAY 0.020
DRR plan-7 CAN 0.020
DRR plan-7 HNAZ 0.020
DRR plan-8 CAP 0.020
DRR plan-8 CAO 0.020
DRR plan-8 CAR 0.020
DRR plan-8 CAQ 0.020
DRR plan-8 CAT 0.020
DRR plan-8 CAS 0.020
DRR plan-8 CAU 0.020
DRR plan-8 HAR 0.020
DRR plan-8 HAT 0.020
DRR plan-8 HAQ 0.020
DRR plan-8 HAS 0.020
DRR plan-8 OAV 0.020
DRR plan-9 CAD 0.020
DRR plan-9 CAA 0.020
DRR plan-9 OAE 0.020
DRR plan-9 N 0.020
DRR plan-9 HN 0.020
DRR plan-10 N 0.020
DRR plan-10 CAD 0.020
DRR plan-10 CA 0.020
DRR plan-10 HN 0.020
DRR plan-11 C 0.020
DRR plan-11 CA 0.020
DRR plan-11 O 0.020
DRR plan-11 NAM 0.020
DRR plan-11 HNAM 0.020
DRR plan-12 NAM 0.020
DRR plan-12 CAN 0.020
DRR plan-12 C 0.020
DRR plan-12 HNAM 0.020
# ------------------------------------------------------
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