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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
V5X V5X '(2R)-N~8~-HYDROXY-2-{[(5-METHOXY-2-M' non-polymer 87 46 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_V5X
#
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
V5X O O O 0.000 0.000 0.000 0.000
V5X C C C 0.000 -1.176 0.289 0.038
V5X CA C CH1 0.000 -1.984 0.333 -1.234
V5X HA H H 0.000 -2.810 -0.389 -1.169
V5X CB C CH2 0.000 -2.550 1.741 -1.430
V5X HBC1 H H 0.000 -1.729 2.445 -1.582
V5X HBC2 H H 0.000 -3.117 2.031 -0.543
V5X CAV C CH2 0.000 -3.469 1.755 -2.652
V5X HAV1 H H 0.000 -4.288 1.049 -2.499
V5X HAV2 H H 0.000 -2.901 1.464 -3.538
V5X CAW C CH2 0.000 -4.037 3.163 -2.848
V5X HAW1 H H 0.000 -3.217 3.867 -3.000
V5X HAW2 H H 0.000 -4.604 3.452 -1.961
V5X CAX C CH2 0.000 -4.956 3.177 -4.071
V5X HAX1 H H 0.000 -5.776 2.472 -3.917
V5X HAX2 H H 0.000 -4.388 2.886 -4.956
V5X CAY C CH2 0.000 -5.523 4.585 -4.267
V5X HAY1 H H 0.000 -4.702 5.289 -4.419
V5X HAY2 H H 0.000 -6.090 4.875 -3.380
V5X CAZ C C 0.000 -6.429 4.598 -5.471
V5X NBA N NH1 0.000 -7.044 5.739 -5.838
V5X HBA H H 0.000 -6.898 6.586 -5.306
V5X OBB O OH1 0.000 -7.896 5.752 -6.969
V5X HBB H H 0.000 -8.342 6.571 -7.239
V5X OBE O O 0.000 -6.604 3.582 -6.110
V5X N N NH1 0.000 -1.124 -0.009 -2.370
V5X H H H 0.000 -0.127 0.140 -2.311
V5X CBF C C 0.000 -1.663 -0.523 -3.492
V5X OBG O O 0.000 -2.861 -0.700 -3.564
V5X CBH C CH2 0.000 -0.779 -0.875 -4.661
V5X HBH1 H H 0.000 -0.049 -1.625 -4.351
V5X HBH2 H H 0.000 -0.256 0.021 -5.004
V5X CBK C CR5 0.000 -1.623 -1.425 -5.781
V5X CBL C CR56 0.000 -1.976 -2.831 -5.996
V5X CBM C CR16 0.000 -1.689 -4.016 -5.318
V5X HBM H H 0.000 -1.081 -3.998 -4.422
V5X CBN C CR6 0.000 -2.184 -5.213 -5.796
V5X OBO O O2 0.000 -1.908 -6.372 -5.139
V5X CBP C CH3 0.000 -2.451 -7.574 -5.688
V5X HBP3 H H 0.000 -3.507 -7.506 -5.714
V5X HBP2 H H 0.000 -2.083 -7.711 -6.672
V5X HBP1 H H 0.000 -2.165 -8.398 -5.088
V5X CBT C CR16 0.000 -2.964 -5.239 -6.949
V5X HBT H H 0.000 -3.347 -6.183 -7.317
V5X CBS C CR16 0.000 -3.253 -4.075 -7.626
V5X HBS H H 0.000 -3.862 -4.107 -8.521
V5X CBR C CR56 0.000 -2.765 -2.860 -7.160
V5X NBQ N NR15 0.000 -2.879 -1.561 -7.607
V5X HBQ H H 0.000 -3.406 -1.263 -8.453
V5X CBJ C CR5 0.000 -2.194 -0.721 -6.771
V5X CBI C CH3 0.000 -2.092 0.774 -6.939
V5X HBI3 H H 0.000 -1.170 1.111 -6.542
V5X HBI2 H H 0.000 -2.144 1.018 -7.969
V5X HBI1 H H 0.000 -2.890 1.242 -6.425
V5X NAR N NH1 0.000 -1.763 0.572 1.219
V5X HAR H H 0.000 -2.744 0.813 1.250
V5X CAQ C CH2 0.000 -0.980 0.528 2.455
V5X HAQ1 H H 0.000 -0.158 1.244 2.390
V5X HAQ2 H H 0.000 -0.575 -0.477 2.594
V5X CAP C CH2 0.000 -1.877 0.886 3.641
V5X HAP1 H H 0.000 -2.699 0.170 3.704
V5X HAP2 H H 0.000 -2.282 1.891 3.499
V5X CAL C CR5 0.000 -1.071 0.842 4.913
V5X CAG C CR5 0.000 -0.897 -0.232 5.722
V5X CAF C CR6 0.000 -1.479 -1.573 5.496
V5X CAC C CR16 0.000 -2.819 -1.702 5.125
V5X HAC H H 0.000 -3.436 -0.821 5.006
V5X CAB C CR16 0.000 -3.353 -2.956 4.910
V5X HAB H H 0.000 -4.390 -3.057 4.614
V5X CAA C CR16 0.000 -2.568 -4.084 5.072
V5X HAA H H 0.000 -2.994 -5.066 4.906
V5X CAD C CR16 0.000 -1.241 -3.963 5.445
V5X HAD H H 0.000 -0.632 -4.849 5.570
V5X CAE C CR16 0.000 -0.693 -2.714 5.657
V5X HAE H H 0.000 0.346 -2.621 5.949
V5X NAH N NR15 0.000 -0.095 0.115 6.784
V5X HAH H H 0.000 0.198 -0.528 7.548
V5X CAI C CR56 0.000 0.263 1.441 6.684
V5X CAM C CR56 0.000 -0.331 1.951 5.513
V5X CAJ C CR16 0.000 1.039 2.282 7.475
V5X HAJ H H 0.000 1.502 1.903 8.378
V5X CAK C CR16 0.000 1.218 3.598 7.106
V5X HAK H H 0.000 1.823 4.250 7.724
V5X CAO C CR16 0.000 0.631 4.095 5.952
V5X HAO H H 0.000 0.782 5.131 5.676
V5X CAN C CR16 0.000 -0.136 3.289 5.159
V5X HAN H H 0.000 -0.590 3.685 4.259
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
V5X O n/a C START
V5X C O NAR .
V5X CA C N .
V5X HA CA . .
V5X CB CA CAV .
V5X HBC1 CB . .
V5X HBC2 CB . .
V5X CAV CB CAW .
V5X HAV1 CAV . .
V5X HAV2 CAV . .
V5X CAW CAV CAX .
V5X HAW1 CAW . .
V5X HAW2 CAW . .
V5X CAX CAW CAY .
V5X HAX1 CAX . .
V5X HAX2 CAX . .
V5X CAY CAX CAZ .
V5X HAY1 CAY . .
V5X HAY2 CAY . .
V5X CAZ CAY OBE .
V5X NBA CAZ OBB .
V5X HBA NBA . .
V5X OBB NBA HBB .
V5X HBB OBB . .
V5X OBE CAZ . .
V5X N CA CBF .
V5X H N . .
V5X CBF N CBH .
V5X OBG CBF . .
V5X CBH CBF CBK .
V5X HBH1 CBH . .
V5X HBH2 CBH . .
V5X CBK CBH CBJ .
V5X CBL CBK CBR .
V5X CBM CBL CBN .
V5X HBM CBM . .
V5X CBN CBM CBT .
V5X OBO CBN CBP .
V5X CBP OBO HBP1 .
V5X HBP3 CBP . .
V5X HBP2 CBP . .
V5X HBP1 CBP . .
V5X CBT CBN CBS .
V5X HBT CBT . .
V5X CBS CBT HBS .
V5X HBS CBS . .
V5X CBR CBL NBQ .
V5X NBQ CBR HBQ .
V5X HBQ NBQ . .
V5X CBJ CBK CBI .
V5X CBI CBJ HBI1 .
V5X HBI3 CBI . .
V5X HBI2 CBI . .
V5X HBI1 CBI . .
V5X NAR C CAQ .
V5X HAR NAR . .
V5X CAQ NAR CAP .
V5X HAQ1 CAQ . .
V5X HAQ2 CAQ . .
V5X CAP CAQ CAL .
V5X HAP1 CAP . .
V5X HAP2 CAP . .
V5X CAL CAP CAG .
V5X CAG CAL NAH .
V5X CAF CAG CAC .
V5X CAC CAF CAB .
V5X HAC CAC . .
V5X CAB CAC CAA .
V5X HAB CAB . .
V5X CAA CAB CAD .
V5X HAA CAA . .
V5X CAD CAA CAE .
V5X HAD CAD . .
V5X CAE CAD HAE .
V5X HAE CAE . .
V5X NAH CAG CAI .
V5X HAH NAH . .
V5X CAI NAH CAJ .
V5X CAM CAI . .
V5X CAJ CAI CAK .
V5X HAJ CAJ . .
V5X CAK CAJ CAO .
V5X HAK CAK . .
V5X CAO CAK CAN .
V5X HAO CAO . .
V5X CAN CAO HAN .
V5X HAN CAN . END
V5X CBJ NBQ . ADD
V5X CBR CBS . ADD
V5X CAL CAM . ADD
V5X CAM CAN . ADD
V5X CAF CAE . 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
V5X CBI CBJ single 1.506 0.020
V5X HBI1 CBI single 1.059 0.020
V5X HBI2 CBI single 1.059 0.020
V5X HBI3 CBI single 1.059 0.020
V5X CBJ NBQ single 1.340 0.020
V5X CBJ CBK double 1.490 0.020
V5X NBQ CBR single 1.340 0.020
V5X HBQ NBQ single 1.040 0.020
V5X CBR CBS single 1.390 0.020
V5X CBR CBL double 1.490 0.020
V5X CBS CBT double 1.390 0.020
V5X HBS CBS single 1.083 0.020
V5X CBT CBN single 1.390 0.020
V5X HBT CBT single 1.083 0.020
V5X OBO CBN single 1.370 0.020
V5X CBN CBM double 1.390 0.020
V5X CBP OBO single 1.426 0.020
V5X HBP1 CBP single 1.059 0.020
V5X HBP2 CBP single 1.059 0.020
V5X HBP3 CBP single 1.059 0.020
V5X CBM CBL single 1.390 0.020
V5X HBM CBM single 1.083 0.020
V5X CBL CBK single 1.490 0.020
V5X CBK CBH single 1.510 0.020
V5X CBH CBF single 1.510 0.020
V5X HBH1 CBH single 1.092 0.020
V5X HBH2 CBH single 1.092 0.020
V5X OBG CBF double 1.220 0.020
V5X CBF N single 1.330 0.020
V5X N CA single 1.450 0.020
V5X H N single 1.010 0.020
V5X CB CA single 1.524 0.020
V5X CA C single 1.500 0.020
V5X HA CA single 1.099 0.020
V5X CAV CB single 1.524 0.020
V5X HBC1 CB single 1.092 0.020
V5X HBC2 CB single 1.092 0.020
V5X CAW CAV single 1.524 0.020
V5X HAV1 CAV single 1.092 0.020
V5X HAV2 CAV single 1.092 0.020
V5X CAX CAW single 1.524 0.020
V5X HAW1 CAW single 1.092 0.020
V5X HAW2 CAW single 1.092 0.020
V5X CAY CAX single 1.524 0.020
V5X HAX1 CAX single 1.092 0.020
V5X HAX2 CAX single 1.092 0.020
V5X CAZ CAY single 1.510 0.020
V5X HAY1 CAY single 1.092 0.020
V5X HAY2 CAY single 1.092 0.020
V5X OBE CAZ double 1.220 0.020
V5X NBA CAZ single 1.330 0.020
V5X OBB NBA single 1.392 0.020
V5X HBA NBA single 1.010 0.020
V5X HBB OBB single 0.967 0.020
V5X C O double 1.220 0.020
V5X NAR C single 1.330 0.020
V5X CAQ NAR single 1.450 0.020
V5X HAR NAR single 1.010 0.020
V5X CAP CAQ single 1.524 0.020
V5X HAQ1 CAQ single 1.092 0.020
V5X HAQ2 CAQ single 1.092 0.020
V5X CAL CAP single 1.510 0.020
V5X HAP1 CAP single 1.092 0.020
V5X HAP2 CAP single 1.092 0.020
V5X CAL CAM single 1.490 0.020
V5X CAG CAL double 1.490 0.020
V5X CAM CAN single 1.390 0.020
V5X CAM CAI double 1.490 0.020
V5X CAN CAO double 1.390 0.020
V5X HAN CAN single 1.083 0.020
V5X CAO CAK single 1.390 0.020
V5X HAO CAO single 1.083 0.020
V5X CAK CAJ double 1.390 0.020
V5X HAK CAK single 1.083 0.020
V5X CAJ CAI single 1.390 0.020
V5X HAJ CAJ single 1.083 0.020
V5X CAI NAH single 1.340 0.020
V5X NAH CAG single 1.340 0.020
V5X HAH NAH single 1.040 0.020
V5X CAF CAG single 1.490 0.020
V5X CAF CAE single 1.390 0.020
V5X CAC CAF double 1.390 0.020
V5X CAE CAD double 1.390 0.020
V5X HAE CAE single 1.083 0.020
V5X CAD CAA single 1.390 0.020
V5X HAD CAD single 1.083 0.020
V5X CAA CAB double 1.390 0.020
V5X HAA CAA single 1.083 0.020
V5X CAB CAC single 1.390 0.020
V5X HAB CAB single 1.083 0.020
V5X HAC CAC single 1.083 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
V5X O C CA 120.500 3.000
V5X O C NAR 123.000 3.000
V5X CA C NAR 116.500 3.000
V5X C CA HA 108.810 3.000
V5X C CA CB 109.470 3.000
V5X C CA N 111.600 3.000
V5X HA CA CB 108.340 3.000
V5X HA CA N 108.550 3.000
V5X CB CA N 110.000 3.000
V5X CA CB HBC1 109.470 3.000
V5X CA CB HBC2 109.470 3.000
V5X CA CB CAV 111.000 3.000
V5X HBC1 CB HBC2 107.900 3.000
V5X HBC1 CB CAV 109.470 3.000
V5X HBC2 CB CAV 109.470 3.000
V5X CB CAV HAV1 109.470 3.000
V5X CB CAV HAV2 109.470 3.000
V5X CB CAV CAW 111.000 3.000
V5X HAV1 CAV HAV2 107.900 3.000
V5X HAV1 CAV CAW 109.470 3.000
V5X HAV2 CAV CAW 109.470 3.000
V5X CAV CAW HAW1 109.470 3.000
V5X CAV CAW HAW2 109.470 3.000
V5X CAV CAW CAX 111.000 3.000
V5X HAW1 CAW HAW2 107.900 3.000
V5X HAW1 CAW CAX 109.470 3.000
V5X HAW2 CAW CAX 109.470 3.000
V5X CAW CAX HAX1 109.470 3.000
V5X CAW CAX HAX2 109.470 3.000
V5X CAW CAX CAY 111.000 3.000
V5X HAX1 CAX HAX2 107.900 3.000
V5X HAX1 CAX CAY 109.470 3.000
V5X HAX2 CAX CAY 109.470 3.000
V5X CAX CAY HAY1 109.470 3.000
V5X CAX CAY HAY2 109.470 3.000
V5X CAX CAY CAZ 109.470 3.000
V5X HAY1 CAY HAY2 107.900 3.000
V5X HAY1 CAY CAZ 109.470 3.000
V5X HAY2 CAY CAZ 109.470 3.000
V5X CAY CAZ NBA 116.500 3.000
V5X CAY CAZ OBE 120.500 3.000
V5X NBA CAZ OBE 123.000 3.000
V5X CAZ NBA HBA 120.000 3.000
V5X CAZ NBA OBB 120.000 3.000
V5X HBA NBA OBB 120.200 3.000
V5X NBA OBB HBB 120.000 3.000
V5X CA N H 118.500 3.000
V5X CA N CBF 121.500 3.000
V5X H N CBF 120.000 3.000
V5X N CBF OBG 123.000 3.000
V5X N CBF CBH 116.500 3.000
V5X OBG CBF CBH 120.500 3.000
V5X CBF CBH HBH1 109.470 3.000
V5X CBF CBH HBH2 109.470 3.000
V5X CBF CBH CBK 109.500 3.000
V5X HBH1 CBH HBH2 107.900 3.000
V5X HBH1 CBH CBK 109.470 3.000
V5X HBH2 CBH CBK 109.470 3.000
V5X CBH CBK CBL 126.000 3.000
V5X CBH CBK CBJ 126.000 3.000
V5X CBL CBK CBJ 108.000 3.000
V5X CBK CBL CBM 126.000 3.000
V5X CBK CBL CBR 108.000 3.000
V5X CBM CBL CBR 120.000 3.000
V5X CBL CBM HBM 120.000 3.000
V5X CBL CBM CBN 120.000 3.000
V5X HBM CBM CBN 120.000 3.000
V5X CBM CBN OBO 120.000 3.000
V5X CBM CBN CBT 120.000 3.000
V5X OBO CBN CBT 120.000 3.000
V5X CBN OBO CBP 120.000 3.000
V5X OBO CBP HBP3 109.470 3.000
V5X OBO CBP HBP2 109.470 3.000
V5X OBO CBP HBP1 109.470 3.000
V5X HBP3 CBP HBP2 109.470 3.000
V5X HBP3 CBP HBP1 109.470 3.000
V5X HBP2 CBP HBP1 109.470 3.000
V5X CBN CBT HBT 120.000 3.000
V5X CBN CBT CBS 120.000 3.000
V5X HBT CBT CBS 120.000 3.000
V5X CBT CBS HBS 120.000 3.000
V5X CBT CBS CBR 120.000 3.000
V5X HBS CBS CBR 120.000 3.000
V5X CBL CBR NBQ 108.000 3.000
V5X CBL CBR CBS 120.000 3.000
V5X NBQ CBR CBS 132.000 3.000
V5X CBR NBQ HBQ 126.000 3.000
V5X CBR NBQ CBJ 108.000 3.000
V5X HBQ NBQ CBJ 126.000 3.000
V5X CBK CBJ CBI 126.000 3.000
V5X CBK CBJ NBQ 108.000 3.000
V5X CBI CBJ NBQ 126.000 3.000
V5X CBJ CBI HBI3 109.470 3.000
V5X CBJ CBI HBI2 109.470 3.000
V5X CBJ CBI HBI1 109.470 3.000
V5X HBI3 CBI HBI2 109.470 3.000
V5X HBI3 CBI HBI1 109.470 3.000
V5X HBI2 CBI HBI1 109.470 3.000
V5X C NAR HAR 120.000 3.000
V5X C NAR CAQ 121.500 3.000
V5X HAR NAR CAQ 118.500 3.000
V5X NAR CAQ HAQ1 109.470 3.000
V5X NAR CAQ HAQ2 109.470 3.000
V5X NAR CAQ CAP 112.000 3.000
V5X HAQ1 CAQ HAQ2 107.900 3.000
V5X HAQ1 CAQ CAP 109.470 3.000
V5X HAQ2 CAQ CAP 109.470 3.000
V5X CAQ CAP HAP1 109.470 3.000
V5X CAQ CAP HAP2 109.470 3.000
V5X CAQ CAP CAL 109.470 3.000
V5X HAP1 CAP HAP2 107.900 3.000
V5X HAP1 CAP CAL 109.470 3.000
V5X HAP2 CAP CAL 109.470 3.000
V5X CAP CAL CAG 126.000 3.000
V5X CAP CAL CAM 126.000 3.000
V5X CAG CAL CAM 108.000 3.000
V5X CAL CAG CAF 126.000 3.000
V5X CAL CAG NAH 108.000 3.000
V5X CAF CAG NAH 108.000 3.000
V5X CAG CAF CAC 120.000 3.000
V5X CAG CAF CAE 120.000 3.000
V5X CAC CAF CAE 120.000 3.000
V5X CAF CAC HAC 120.000 3.000
V5X CAF CAC CAB 120.000 3.000
V5X HAC CAC CAB 120.000 3.000
V5X CAC CAB HAB 120.000 3.000
V5X CAC CAB CAA 120.000 3.000
V5X HAB CAB CAA 120.000 3.000
V5X CAB CAA HAA 120.000 3.000
V5X CAB CAA CAD 120.000 3.000
V5X HAA CAA CAD 120.000 3.000
V5X CAA CAD HAD 120.000 3.000
V5X CAA CAD CAE 120.000 3.000
V5X HAD CAD CAE 120.000 3.000
V5X CAD CAE HAE 120.000 3.000
V5X CAD CAE CAF 120.000 3.000
V5X HAE CAE CAF 120.000 3.000
V5X CAG NAH HAH 126.000 3.000
V5X CAG NAH CAI 108.000 3.000
V5X HAH NAH CAI 126.000 3.000
V5X NAH CAI CAM 108.000 3.000
V5X NAH CAI CAJ 132.000 3.000
V5X CAM CAI CAJ 120.000 3.000
V5X CAI CAM CAL 108.000 3.000
V5X CAI CAM CAN 120.000 3.000
V5X CAL CAM CAN 126.000 3.000
V5X CAI CAJ HAJ 120.000 3.000
V5X CAI CAJ CAK 120.000 3.000
V5X HAJ CAJ CAK 120.000 3.000
V5X CAJ CAK HAK 120.000 3.000
V5X CAJ CAK CAO 120.000 3.000
V5X HAK CAK CAO 120.000 3.000
V5X CAK CAO HAO 120.000 3.000
V5X CAK CAO CAN 120.000 3.000
V5X HAO CAO CAN 120.000 3.000
V5X CAO CAN HAN 120.000 3.000
V5X CAO CAN CAM 120.000 3.000
V5X HAN CAN CAM 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
V5X var_1 O C CA N -0.025 20.000 3
V5X var_2 C CA CB CAV -175.026 20.000 3
V5X var_3 CA CB CAV CAW 179.963 20.000 3
V5X var_4 CB CAV CAW CAX 180.000 20.000 3
V5X var_5 CAV CAW CAX CAY -179.963 20.000 3
V5X var_6 CAW CAX CAY CAZ -179.973 20.000 3
V5X var_7 CAX CAY CAZ OBE -0.049 20.000 3
V5X CONST_1 CAY CAZ NBA OBB 180.000 0.000 0
V5X var_8 CAZ NBA OBB HBB 179.996 20.000 1
V5X var_9 C CA N CBF 154.992 20.000 3
V5X CONST_2 CA N CBF CBH 180.000 0.000 0
V5X var_10 N CBF CBH CBK -179.973 20.000 3
V5X var_11 CBF CBH CBK CBJ 90.091 20.000 2
V5X CONST_3 CBH CBK CBL CBR 180.000 0.000 0
V5X CONST_4 CBK CBL CBM CBN 180.000 0.000 0
V5X CONST_5 CBL CBM CBN CBT 0.000 0.000 0
V5X var_12 CBM CBN OBO CBP -179.917 20.000 1
V5X var_13 CBN OBO CBP HBP1 -179.973 20.000 1
V5X CONST_6 CBM CBN CBT CBS 0.000 0.000 0
V5X CONST_7 CBN CBT CBS CBR 0.000 0.000 0
V5X CONST_8 CBK CBL CBR NBQ 0.000 0.000 0
V5X CONST_9 CBL CBR CBS CBT 0.000 0.000 0
V5X CONST_10 CBL CBR NBQ CBJ 0.000 0.000 0
V5X CONST_11 CBH CBK CBJ CBI 0.000 0.000 0
V5X CONST_12 CBK CBJ NBQ CBR 0.000 0.000 0
V5X var_14 CBK CBJ CBI HBI1 -90.286 20.000 1
V5X CONST_13 O C NAR CAQ 0.000 0.000 0
V5X var_15 C NAR CAQ CAP 180.000 20.000 3
V5X var_16 NAR CAQ CAP CAL -179.976 20.000 3
V5X var_17 CAQ CAP CAL CAG -90.224 20.000 2
V5X CONST_14 CAP CAL CAM CAI 180.000 0.000 0
V5X CONST_15 CAP CAL CAG NAH 180.000 0.000 0
V5X var_18 CAL CAG CAF CAC -45.232 20.000 1
V5X CONST_16 CAG CAF CAE CAD 180.000 0.000 0
V5X CONST_17 CAG CAF CAC CAB 180.000 0.000 0
V5X CONST_18 CAF CAC CAB CAA 0.000 0.000 0
V5X CONST_19 CAC CAB CAA CAD 0.000 0.000 0
V5X CONST_20 CAB CAA CAD CAE 0.000 0.000 0
V5X CONST_21 CAA CAD CAE CAF 0.000 0.000 0
V5X CONST_22 CAL CAG NAH CAI 0.000 0.000 0
V5X CONST_23 CAG NAH CAI CAJ 180.000 0.000 0
V5X CONST_24 NAH CAI CAM CAL 0.000 0.000 0
V5X CONST_25 CAI CAM CAN CAO 0.000 0.000 0
V5X CONST_26 NAH CAI CAJ CAK 180.000 0.000 0
V5X CONST_27 CAI CAJ CAK CAO 0.000 0.000 0
V5X CONST_28 CAJ CAK CAO CAN 0.000 0.000 0
V5X CONST_29 CAK CAO CAN CAM 0.000 0.000 0
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
V5X chir_01 CA N CB C 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
V5X plan-1 CBJ 0.020
V5X plan-1 CBI 0.020
V5X plan-1 NBQ 0.020
V5X plan-1 CBK 0.020
V5X plan-1 CBR 0.020
V5X plan-1 HBQ 0.020
V5X plan-1 CBS 0.020
V5X plan-1 CBL 0.020
V5X plan-1 CBT 0.020
V5X plan-1 CBN 0.020
V5X plan-1 CBM 0.020
V5X plan-1 HBS 0.020
V5X plan-1 HBT 0.020
V5X plan-1 OBO 0.020
V5X plan-1 HBM 0.020
V5X plan-1 CBH 0.020
V5X plan-2 CBF 0.020
V5X plan-2 CBH 0.020
V5X plan-2 OBG 0.020
V5X plan-2 N 0.020
V5X plan-2 H 0.020
V5X plan-3 N 0.020
V5X plan-3 CBF 0.020
V5X plan-3 CA 0.020
V5X plan-3 H 0.020
V5X plan-4 CAZ 0.020
V5X plan-4 CAY 0.020
V5X plan-4 OBE 0.020
V5X plan-4 NBA 0.020
V5X plan-4 HBA 0.020
V5X plan-5 NBA 0.020
V5X plan-5 CAZ 0.020
V5X plan-5 OBB 0.020
V5X plan-5 HBA 0.020
V5X plan-6 C 0.020
V5X plan-6 CA 0.020
V5X plan-6 O 0.020
V5X plan-6 NAR 0.020
V5X plan-6 HAR 0.020
V5X plan-7 NAR 0.020
V5X plan-7 C 0.020
V5X plan-7 CAQ 0.020
V5X plan-7 HAR 0.020
V5X plan-8 CAL 0.020
V5X plan-8 CAP 0.020
V5X plan-8 CAM 0.020
V5X plan-8 CAG 0.020
V5X plan-8 NAH 0.020
V5X plan-8 CAN 0.020
V5X plan-8 CAI 0.020
V5X plan-8 CAO 0.020
V5X plan-8 CAK 0.020
V5X plan-8 CAJ 0.020
V5X plan-8 HAN 0.020
V5X plan-8 HAO 0.020
V5X plan-8 HAK 0.020
V5X plan-8 HAJ 0.020
V5X plan-8 HAH 0.020
V5X plan-8 CAF 0.020
V5X plan-9 CAF 0.020
V5X plan-9 CAG 0.020
V5X plan-9 CAE 0.020
V5X plan-9 CAC 0.020
V5X plan-9 CAD 0.020
V5X plan-9 CAA 0.020
V5X plan-9 CAB 0.020
V5X plan-9 HAE 0.020
V5X plan-9 HAD 0.020
V5X plan-9 HAA 0.020
V5X plan-9 HAB 0.020
V5X plan-9 HAC 0.020
# ------------------------------------------------------
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