DU5
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
OAA | CAV | doub | 1.22Å | 1.23Å | |
CAF | CAE | doub | 1.39Å | 1.39Å | Aromatic |
CAF | CAK | sing | 1.36Å | 1.39Å | Aromatic |
CAN | NAU | sing | 1.46Å | 1.48Å | |
CAN | CAM | sing | 1.53Å | 1.54Å | |
CAV | NAU | sing | 1.35Å | 1.36Å | |
CAV | CAW | sing | 1.48Å | 1.40Å | |
CAH | CAW | doub | 1.40Å | 1.38Å | Aromatic |
CAH | CAC | sing | 1.38Å | 1.39Å | Aromatic |
CAE | CAJ | sing | 1.36Å | 1.39Å | Aromatic |
CAP | CAR | sing | 1.53Å | 1.52Å | |
CAP | NBA | sing | 1.47Å | 1.44Å | |
CAK | CAZ | doub | 1.40Å | 1.39Å | Aromatic |
CAW | CAI | sing | 1.40Å | 1.39Å | Aromatic |
CAM | CAO | sing | 1.53Å | 1.52Å | |
CAC | CAB | doub | 1.38Å | 1.39Å | Aromatic |
CAR | NBB | sing | 1.47Å | 1.47Å | |
CAO | NBA | sing | 1.47Å | 1.46Å | |
NBA | CAQ | sing | 1.47Å | 1.45Å | |
CAI | CAD | doub | 1.38Å | 1.39Å | Aromatic |
CAJ | CAY | doub | 1.40Å | 1.39Å | Aromatic |
CAB | CAD | sing | 1.38Å | 1.38Å | Aromatic |
CAZ | CAY | sing | 1.42Å | 1.40Å | Aromatic |
CAZ | CAX | sing | 1.41Å | 1.40Å | Aromatic |
NBB | CAX | sing | 1.38Å | 1.35Å | |
NBB | CAS | sing | 1.47Å | 1.50Å | |
CAY | CAL | sing | 1.41Å | 1.38Å | Aromatic |
CAQ | CAS | sing | 1.53Å | 1.53Å | |
CAX | NAT | doub | 1.32Å | 1.34Å | Aromatic |
CAL | CAG | doub | 1.36Å | 1.39Å | Aromatic |
NAT | CAG | sing | 1.33Å | 1.40Å | Aromatic |
CAJ | H1 | sing | 1.08Å | 1.08Å | |
CAE | H2 | sing | 1.08Å | 1.08Å | |
CAF | H3 | sing | 1.08Å | 1.08Å | |
CAK | H4 | sing | 1.08Å | 1.08Å | |
CAL | H5 | sing | 1.08Å | 1.08Å | |
CAG | H6 | sing | 1.08Å | 1.08Å | |
CAS | H7 | sing | 1.09Å | 1.10Å | |
CAS | H8 | sing | 1.09Å | 1.10Å | |
CAQ | H9 | sing | 1.09Å | 1.10Å | |
CAQ | H10 | sing | 1.09Å | 1.10Å | |
CAR | H11 | sing | 1.09Å | 1.10Å | |
CAR | H12 | sing | 1.09Å | 1.10Å | |
CAP | H13 | sing | 1.09Å | 1.10Å | |
CAP | H14 | sing | 1.09Å | 1.10Å | |
CAO | H16 | sing | 1.09Å | 1.10Å | |
CAO | H17 | sing | 1.09Å | 1.10Å | |
CAM | H18 | sing | 1.09Å | 1.10Å | |
CAM | H19 | sing | 1.09Å | 1.10Å | |
CAN | H20 | sing | 1.09Å | 1.10Å | |
CAN | H21 | sing | 1.09Å | 1.10Å | |
NAU | H22 | sing | 0.97Å | 1.00Å | |
CAH | H23 | sing | 1.08Å | 1.08Å | |
CAC | H24 | sing | 1.08Å | 1.08Å | |
CAB | H25 | sing | 1.08Å | 1.08Å | |
CAD | H26 | sing | 1.08Å | 1.08Å | |
CAI | H27 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
OAA | CAV | NAU | 123.6° | 120.0° |
OAA | CAV | CAW | 119.3° | 120.0° |
CAE | CAF | CAK | 120.9° | 121.0° |
CAF | CAE | CAJ | 119.5° | 121.0° |
CAF | CAE | H2 | 120.3° | 119.5° |
CAE | CAF | H3 | 119.5° | 119.5° |
CAF | CAK | CAZ | 119.8° | 119.6° |
CAK | CAF | H3 | 119.5° | 119.5° |
CAF | CAK | H4 | 120.1° | 120.2° |
NAU | CAN | CAM | 112.7° | 109.5° |
CAN | NAU | CAV | 121.6° | 120.0° |
NAU | CAN | H20 | 108.7° | 109.4° |
NAU | CAN | H21 | 108.7° | 109.5° |
CAN | NAU | H22 | 119.2° | 120.0° |
CAN | CAM | CAO | 100.8° | 109.5° |
CAN | CAM | H18 | 111.6° | 109.5° |
CAN | CAM | H19 | 111.6° | 109.5° |
CAM | CAN | H20 | 108.6° | 109.5° |
CAM | CAN | H21 | 108.6° | 109.4° |
NAU | CAV | CAW | 117.0° | 120.0° |
CAV | NAU | H22 | 119.2° | 120.0° |
CAV | CAW | CAH | 118.7° | 120.2° |
CAV | CAW | CAI | 122.1° | 120.1° |
CAW | CAH | CAC | 120.5° | 119.9° |
CAH | CAW | CAI | 119.2° | 119.7° |
CAW | CAH | H23 | 119.7° | 120.1° |
CAH | CAC | CAB | 119.8° | 120.1° |
CAC | CAH | H23 | 119.7° | 120.1° |
CAH | CAC | H24 | 120.1° | 119.9° |
CAE | CAJ | CAY | 119.6° | 119.5° |
CAE | CAJ | H1 | 120.2° | 120.3° |
CAJ | CAE | H2 | 120.3° | 119.5° |
CAR | CAP | NBA | 108.7° | 109.3° |
CAP | CAR | NBB | 108.9° | 109.4° |
CAP | CAR | H11 | 109.6° | 109.4° |
CAP | CAR | H12 | 109.6° | 109.6° |
CAR | CAP | H13 | 109.7° | 109.5° |
CAR | CAP | H14 | 109.7° | 109.5° |
CAP | NBA | CAO | 98.4° | 111.0° |
CAP | NBA | CAQ | 116.4° | 110.9° |
NBA | CAP | H13 | 109.7° | 109.5° |
NBA | CAP | H14 | 109.7° | 109.5° |
CAK | CAZ | CAY | 118.9° | 119.4° |
CAK | CAZ | CAX | 120.5° | 122.1° |
CAZ | CAK | H4 | 120.1° | 120.2° |
CAW | CAI | CAD | 120.4° | 119.9° |
CAW | CAI | H27 | 119.8° | 120.1° |
CAM | CAO | NBA | 109.2° | 109.5° |
CAM | CAO | H16 | 109.5° | 109.5° |
CAM | CAO | H17 | 109.6° | 109.5° |
CAO | CAM | H18 | 111.6° | 109.5° |
CAO | CAM | H19 | 111.6° | 109.4° |
CAC | CAB | CAD | 120.1° | 120.3° |
CAB | CAC | H24 | 120.1° | 119.9° |
CAC | CAB | H25 | 119.9° | 119.8° |
CAR | NBB | CAX | 119.3° | 111.0° |
CAR | NBB | CAS | 123.8° | 110.8° |
NBB | CAR | H11 | 109.6° | 109.5° |
NBB | CAR | H12 | 109.6° | 109.5° |
CAO | NBA | CAQ | 96.1° | 111.0° |
NBA | CAO | H16 | 109.6° | 109.5° |
NBA | CAO | H17 | 109.5° | 109.5° |
NBA | CAQ | CAS | 105.8° | 109.4° |
NBA | CAQ | H9 | 110.4° | 109.5° |
NBA | CAQ | H10 | 110.4° | 109.5° |
CAI | CAD | CAB | 119.8° | 120.2° |
CAI | CAD | H26 | 120.1° | 119.9° |
CAD | CAI | H27 | 119.8° | 120.1° |
CAJ | CAY | CAZ | 121.2° | 119.6° |
CAJ | CAY | CAL | 119.2° | 122.2° |
CAY | CAJ | H1 | 120.2° | 120.3° |
CAD | CAB | H25 | 119.9° | 119.9° |
CAB | CAD | H26 | 120.1° | 119.9° |
CAY | CAZ | CAX | 120.6° | 118.5° |
CAZ | CAY | CAL | 119.7° | 118.3° |
CAZ | CAX | NBB | 122.4° | 120.1° |
CAZ | CAX | NAT | 119.5° | 119.8° |
CAX | NBB | CAS | 116.8° | 111.0° |
NBB | CAX | NAT | 118.1° | 120.1° |
NBB | CAS | CAQ | 115.5° | 109.4° |
NBB | CAS | H7 | 107.9° | 109.5° |
NBB | CAS | H8 | 108.0° | 109.4° |
CAY | CAL | CAG | 118.8° | 118.8° |
CAY | CAL | H5 | 120.6° | 120.5° |
CAQ | CAS | H7 | 107.9° | 109.5° |
CAQ | CAS | H8 | 107.9° | 109.5° |
CAS | CAQ | H9 | 110.4° | 109.5° |
CAS | CAQ | H10 | 110.4° | 109.5° |
CAX | NAT | CAG | 120.8° | 122.6° |
CAL | CAG | NAT | 120.6° | 122.0° |
CAG | CAL | H5 | 120.6° | 120.6° |
CAL | CAG | H6 | 119.7° | 119.0° |
NAT | CAG | H6 | 119.7° | 119.0° |
H7 | CAS | H8 | 109.5° | 109.5° |
H9 | CAQ | H10 | 109.4° | 109.5° |
H11 | CAR | H12 | 109.4° | 109.5° |
H13 | CAP | H14 | 109.4° | 109.5° |
H16 | CAO | H17 | 109.5° | 109.4° |
H18 | CAM | H19 | 109.5° | 109.5° |
H20 | CAN | H21 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
OAA | CAV | NAU | CAN | 2.5° | 0.0° |
OAA | CAV | NAU | CAW | 175.6° | 179.9° |
OAA | CAV | CAW | CAH | 13.3° | 179.8° |
OAA | CAV | CAW | CAI | 164.8° | 0.0° |
OAA | CAV | NAU | H22 | 177.5° | 180.0° |
CAE | CAF | CAK | H3 | 180.0° | 180.0° |
CAF | CAE | CAJ | H2 | 180.0° | 179.9° |
CAE | CAF | CAK | CAZ | 0.4° | 0.0° |
CAF | CAE | CAJ | CAY | 0.5° | 0.1° |
CAF | CAE | CAJ | H1 | 179.4° | 179.8° |
CAE | CAF | CAK | H4 | 179.6° | 180.0° |
CAK | CAF | CAE | CAJ | 0.6° | 0.1° |
CAF | CAK | CAZ | H4 | 180.0° | 180.0° |
CAF | CAK | CAZ | CAY | 0.1° | 0.0° |
CAF | CAK | CAZ | CAX | 179.8° | 180.0° |
CAK | CAF | CAE | H2 | 179.4° | 180.0° |
NAU | CAN | CAM | H20 | 120.5° | 120.0° |
NAU | CAN | CAM | H21 | 120.5° | 120.0° |
CAN | NAU | CAV | H22 | 180.0° | 180.0° |
CAN | NAU | CAV | CAW | 178.1° | 180.0° |
NAU | CAN | CAM | CAO | 125.2° | 180.0° |
NAU | CAN | CAM | H18 | 6.6° | 60.0° |
NAU | CAN | CAM | H19 | 116.2° | 60.0° |
NAU | CAN | H20 | H21 | 118.5° | 120.0° |
CAM | CAN | NAU | CAV | 171.5° | 180.0° |
CAN | CAM | CAO | H18 | 118.6° | 120.0° |
CAN | CAM | CAO | H19 | 118.6° | 119.9° |
CAN | CAM | CAO | NBA | 161.7° | 180.0° |
CAN | CAM | CAO | H16 | 41.8° | 60.0° |
CAN | CAM | CAO | H17 | 78.3° | 60.0° |
CAN | CAM | H18 | H19 | 124.0° | 120.0° |
CAM | CAN | H20 | H21 | 118.5° | 120.0° |
CAM | CAN | NAU | H22 | 8.5° | 0.0° |
NAU | CAV | CAW | CAH | 170.9° | 0.3° |
NAU | CAV | CAW | CAI | 11.0° | 180.0° |
CAV | NAU | CAN | H20 | 51.0° | 60.0° |
CAV | NAU | CAN | H21 | 68.0° | 60.0° |
CAV | CAW | CAH | CAI | 178.1° | 179.7° |
CAV | CAW | CAH | CAC | 178.8° | 180.0° |
CAV | CAW | CAI | CAD | 178.4° | 179.8° |
CAW | CAV | NAU | H22 | 1.9° | 0.0° |
CAV | CAW | CAH | H23 | 1.1° | 0.1° |
CAV | CAW | CAI | H27 | 1.6° | 0.0° |
CAW | CAH | CAC | H23 | 180.0° | 180.0° |
CAW | CAH | CAC | CAB | 0.6° | 0.0° |
CAH | CAW | CAI | CAD | 0.3° | 0.5° |
CAW | CAH | CAC | H24 | 179.4° | 180.0° |
CAH | CAW | CAI | H27 | 179.7° | 179.7° |
CAC | CAH | CAW | CAI | 0.7° | 0.2° |
CAH | CAC | CAB | H24 | 180.0° | 179.9° |
CAH | CAC | CAB | CAD | 0.0° | 0.0° |
CAH | CAC | CAB | H25 | 180.0° | 180.0° |
CAE | CAJ | CAY | H1 | 180.0° | 179.7° |
CAE | CAJ | CAY | CAZ | 0.2° | 0.0° |
CAE | CAJ | CAY | CAL | 179.6° | 179.7° |
CAJ | CAE | CAF | H3 | 179.4° | 179.9° |
CAR | CAP | NBA | H13 | 119.9° | 120.0° |
CAR | CAP | NBA | H14 | 119.9° | 119.9° |
CAP | CAR | NBB | H11 | 119.9° | 119.9° |
CAP | CAR | NBB | H12 | 119.9° | 120.1° |
CAR | CAP | NBA | CAO | 172.0° | 176.8° |
CAR | CAP | NBA | CAQ | 70.8° | 59.3° |
CAP | CAR | NBB | CAX | 153.8° | 176.8° |
CAP | CAR | NBB | CAS | 29.5° | 59.4° |
CAP | CAR | H11 | H12 | 120.2° | 120.1° |
CAR | CAP | H13 | H14 | 120.3° | 120.1° |
CAP | NBA | CAO | CAM | 135.9° | 170.0° |
NBA | CAP | CAR | NBB | 47.4° | 58.4° |
CAP | NBA | CAO | CAQ | 117.9° | 123.8° |
CAP | NBA | CAQ | CAS | 61.7° | 59.3° |
CAP | NBA | CAQ | H9 | 57.8° | 179.3° |
CAP | NBA | CAQ | H10 | 178.9° | 60.6° |
NBA | CAP | CAR | H11 | 72.6° | 178.4° |
NBA | CAP | CAR | H12 | 167.3° | 61.6° |
NBA | CAP | H13 | H14 | 120.4° | 120.1° |
CAP | NBA | CAO | H16 | 16.0° | 70.0° |
CAP | NBA | CAO | H17 | 104.1° | 50.0° |
CAK | CAZ | CAY | CAJ | 0.0° | 0.0° |
CAK | CAZ | CAY | CAX | 179.9° | 180.0° |
CAK | CAZ | CAX | NBB | 0.2° | 0.0° |
CAK | CAZ | CAY | CAL | 179.8° | 179.8° |
CAK | CAZ | CAX | NAT | 179.5° | 179.9° |
CAZ | CAK | CAF | H3 | 179.6° | 180.0° |
CAW | CAI | CAD | H27 | 180.0° | 179.8° |
CAW | CAI | CAD | CAB | 0.2° | 0.5° |
CAI | CAW | CAH | H23 | 179.3° | 179.8° |
CAW | CAI | CAD | H26 | 179.8° | 179.7° |
CAM | CAO | NBA | H16 | 119.9° | 120.0° |
CAM | CAO | NBA | H17 | 120.0° | 120.0° |
CAM | CAO | NBA | CAQ | 106.2° | 66.2° |
CAM | CAO | H16 | H17 | 120.1° | 120.0° |
CAO | CAM | H18 | H19 | 124.0° | 120.0° |
CAO | CAM | CAN | H20 | 114.3° | 60.0° |
CAO | CAM | CAN | H21 | 4.7° | 60.0° |
CAC | CAB | CAD | CAI | 0.4° | 0.2° |
CAC | CAB | CAD | H25 | 180.0° | 180.0° |
CAB | CAC | CAH | H23 | 179.4° | 179.9° |
CAC | CAB | CAD | H26 | 179.7° | 179.9° |
CAR | NBB | CAX | CAZ | 14.6° | 118.2° |
CAR | NBB | CAX | CAS | 176.9° | 123.7° |
CAR | NBB | CAS | CAQ | 24.6° | 59.4° |
CAR | NBB | CAX | NAT | 166.1° | 62.0° |
CAR | NBB | CAS | H7 | 96.2° | 60.6° |
CAR | NBB | CAS | H8 | 145.5° | 179.3° |
NBB | CAR | H11 | H12 | 120.3° | 120.1° |
NBB | CAR | CAP | H13 | 72.5° | 61.5° |
NBB | CAR | CAP | H14 | 167.3° | 178.4° |
CAO | NBA | CAQ | CAS | 164.2° | 176.8° |
CAO | NBA | CAQ | H9 | 44.8° | 56.9° |
CAO | NBA | CAQ | H10 | 76.3° | 63.2° |
CAO | NBA | CAP | H13 | 52.1° | 63.2° |
CAO | NBA | CAP | H14 | 68.1° | 56.9° |
NBA | CAO | H16 | H17 | 120.1° | 120.0° |
NBA | CAO | CAM | H18 | 79.7° | 60.0° |
NBA | CAO | CAM | H19 | 43.2° | 60.0° |
NBA | CAQ | CAS | NBB | 35.2° | 58.4° |
NBA | CAQ | CAS | H9 | 119.5° | 119.9° |
NBA | CAQ | CAS | H10 | 119.4° | 120.0° |
NBA | CAQ | CAS | H7 | 85.7° | 61.6° |
NBA | CAQ | CAS | H8 | 156.1° | 178.4° |
NBA | CAQ | H9 | H10 | 121.6° | 120.1° |
CAQ | NBA | CAP | H13 | 49.1° | 60.6° |
CAQ | NBA | CAP | H14 | 169.3° | 179.2° |
CAQ | NBA | CAO | H16 | 133.9° | 53.8° |
CAQ | NBA | CAO | H17 | 13.8° | 173.8° |
CAI | CAD | CAB | H26 | 180.0° | 179.8° |
CAI | CAD | CAB | H25 | 179.6° | 179.8° |
CAJ | CAY | CAZ | CAL | 179.8° | 179.8° |
CAJ | CAY | CAZ | CAX | 179.9° | 180.0° |
CAJ | CAY | CAL | CAG | 180.0° | 180.0° |
CAY | CAJ | CAE | H2 | 179.4° | 180.0° |
CAJ | CAY | CAL | H5 | 0.0° | 0.1° |
CAD | CAB | CAC | H24 | 180.0° | 180.0° |
CAB | CAD | CAI | H27 | 179.8° | 179.7° |
CAY | CAZ | CAX | NBB | 179.9° | 179.9° |
CAY | CAZ | CAX | NAT | 0.6° | 0.1° |
CAZ | CAY | CAL | CAG | 0.2° | 0.3° |
CAZ | CAY | CAJ | H1 | 179.7° | 179.7° |
CAY | CAZ | CAK | H4 | 179.9° | 180.0° |
CAZ | CAY | CAL | H5 | 179.8° | 179.7° |
CAZ | CAX | NBB | NAT | 179.3° | 179.8° |
CAZ | CAX | NBB | CAS | 162.3° | 118.1° |
CAX | CAZ | CAY | CAL | 0.3° | 0.2° |
CAZ | CAX | NAT | CAG | 0.8° | 0.4° |
CAX | CAZ | CAK | H4 | 0.2° | 0.0° |
CAX | NBB | CAS | CAQ | 158.6° | 176.8° |
NBB | CAX | NAT | CAG | 179.9° | 179.8° |
CAX | NBB | CAS | H7 | 80.6° | 63.2° |
CAX | NBB | CAS | H8 | 37.7° | 56.9° |
CAX | NBB | CAR | H11 | 86.3° | 56.9° |
CAX | NBB | CAR | H12 | 33.8° | 63.2° |
NBB | CAS | CAQ | H7 | 120.9° | 120.0° |
NBB | CAS | CAQ | H8 | 120.9° | 119.9° |
CAS | NBB | CAX | NAT | 17.0° | 61.8° |
NBB | CAS | H7 | H8 | 117.3° | 120.0° |
NBB | CAS | CAQ | H9 | 84.3° | 178.4° |
NBB | CAS | CAQ | H10 | 154.6° | 61.6° |
CAS | NBB | CAR | H11 | 90.4° | 179.3° |
CAS | NBB | CAR | H12 | 149.4° | 60.7° |
CAY | CAL | CAG | H5 | 180.0° | 179.9° |
CAY | CAL | CAG | NAT | 0.4° | 0.1° |
CAL | CAY | CAJ | H1 | 0.5° | 0.0° |
CAY | CAL | CAG | H6 | 179.7° | 180.0° |
CAQ | CAS | H7 | H8 | 117.2° | 120.1° |
CAS | CAQ | H9 | H10 | 121.7° | 120.0° |
CAX | NAT | CAG | CAL | 0.7° | 0.4° |
CAX | NAT | CAG | H6 | 179.3° | 179.6° |
CAL | CAG | NAT | H6 | 180.0° | 180.0° |
NAT | CAG | CAL | H5 | 179.6° | 180.0° |
H1 | CAJ | CAE | H2 | 0.6° | 0.3° |
H2 | CAE | CAF | H3 | 0.6° | 0.0° |
H3 | CAF | CAK | H4 | 0.4° | 0.0° |
H5 | CAL | CAG | H6 | 0.3° | 0.0° |
H7 | CAS | CAQ | H9 | 154.9° | 58.4° |
H7 | CAS | CAQ | H10 | 33.7° | 178.4° |
H8 | CAS | CAQ | H9 | 36.6° | 61.7° |
H8 | CAS | CAQ | H10 | 84.5° | 58.4° |
H11 | CAR | CAP | H13 | 167.5° | 58.4° |
H11 | CAR | CAP | H14 | 47.3° | 61.7° |
H12 | CAR | CAP | H13 | 47.4° | 178.4° |
H12 | CAR | CAP | H14 | 72.8° | 58.3° |
H16 | CAO | CAM | H18 | 160.3° | 180.0° |
H16 | CAO | CAM | H19 | 76.8° | 60.0° |
H17 | CAO | CAM | H18 | 40.3° | 60.0° |
H17 | CAO | CAM | H19 | 163.1° | 179.9° |
H18 | CAM | CAN | H20 | 127.2° | 180.0° |
H18 | CAM | CAN | H21 | 113.8° | 60.0° |
H19 | CAM | CAN | H20 | 4.3° | 59.9° |
H19 | CAM | CAN | H21 | 123.3° | 180.0° |
H20 | CAN | NAU | H22 | 129.0° | 120.0° |
H21 | CAN | NAU | H22 | 112.0° | 120.0° |
H23 | CAH | CAC | H24 | 0.6° | 0.0° |
H24 | CAC | CAB | H25 | 0.0° | 0.0° |
H25 | CAB | CAD | H26 | 0.4° | 0.0° |
H26 | CAD | CAI | H27 | 0.2° | 0.1° |