9AU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAB | CAT | sing | 1.51Å | 1.50Å | |
| CAA | CAT | sing | 1.51Å | 1.49Å | |
| CAT | CAG | doub | 1.31Å | 1.35Å | |
| CAG | CAN | sing | 1.51Å | 1.52Å | |
| CAN | CAQ | sing | 1.53Å | 1.52Å | |
| CAQ | CAU | sing | 1.51Å | 1.51Å | |
| CAU | CAC | sing | 1.51Å | 1.51Å | |
| CAU | CAH | doub | 1.31Å | 1.35Å | |
| CAH | CAO | sing | 1.51Å | 1.51Å | |
| CAO | CAR | sing | 1.53Å | 1.54Å | |
| CAR | CAV | sing | 1.51Å | 1.50Å | |
| CAD | CAV | sing | 1.51Å | 1.47Å | |
| CAV | CAI | doub | 1.31Å | 1.34Å | |
| CAI | CAP | sing | 1.51Å | 1.44Å | |
| OAF | CAW | sing | 1.35Å | 1.37Å | |
| CAP | CAX | sing | 1.51Å | 1.47Å | |
| CAW | CAX | doub | 1.37Å | 1.40Å | |
| CAW | CBA | sing | 1.47Å | 1.39Å | |
| CAX | CAY | sing | 1.40Å | 1.39Å | |
| CAM | CBA | doub | 1.40Å | 1.38Å | Aromatic |
| CAM | CAK | sing | 1.38Å | 1.39Å | Aromatic |
| CBA | CAZ | sing | 1.40Å | 1.40Å | Aromatic |
| CAY | OAE | doub | 1.22Å | 1.25Å | |
| CAY | OAS | sing | 1.34Å | 1.37Å | |
| CAK | CAJ | doub | 1.39Å | 1.38Å | Aromatic |
| CAZ | OAS | sing | 1.35Å | 1.37Å | |
| CAZ | CAL | doub | 1.39Å | 1.39Å | Aromatic |
| CAJ | CAL | sing | 1.38Å | 1.38Å | Aromatic |
| CAM | H1 | sing | 1.08Å | 1.08Å | |
| CAK | H2 | sing | 1.08Å | 1.08Å | |
| CAJ | H3 | sing | 1.08Å | 1.08Å | |
| CAL | H4 | sing | 1.08Å | 1.08Å | |
| OAF | H5 | sing | 0.97Å | 0.95Å | |
| CAP | H6 | sing | 1.09Å | 1.10Å | |
| CAP | H7 | sing | 1.09Å | 1.10Å | |
| CAI | H8 | sing | 1.08Å | 1.08Å | |
| CAD | H9 | sing | 1.09Å | 1.10Å | |
| CAD | H10 | sing | 1.09Å | 1.10Å | |
| CAD | H11 | sing | 1.09Å | 1.10Å | |
| CAR | H12 | sing | 1.09Å | 1.10Å | |
| CAR | H13 | sing | 1.09Å | 1.10Å | |
| CAO | H14 | sing | 1.09Å | 1.10Å | |
| CAO | H15 | sing | 1.09Å | 1.10Å | |
| CAH | H16 | sing | 1.08Å | 1.08Å | |
| CAC | H17 | sing | 1.09Å | 1.10Å | |
| CAC | H18 | sing | 1.09Å | 1.10Å | |
| CAC | H19 | sing | 1.09Å | 1.10Å | |
| CAQ | H20 | sing | 1.09Å | 1.10Å | |
| CAQ | H21 | sing | 1.09Å | 1.10Å | |
| CAN | H22 | sing | 1.09Å | 1.10Å | |
| CAN | H23 | sing | 1.09Å | 1.10Å | |
| CAG | H24 | sing | 1.08Å | 1.08Å | |
| CAB | H25 | sing | 1.09Å | 1.10Å | |
| CAB | H26 | sing | 1.09Å | 1.10Å | |
| CAB | H27 | sing | 1.09Å | 1.10Å | |
| CAA | H28 | sing | 1.09Å | 1.10Å | |
| CAA | H29 | sing | 1.09Å | 1.10Å | |
| CAA | H30 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAB | CAT | CAA | 117.9° | 120.0° |
| CAB | CAT | CAG | 119.9° | 120.0° |
| CAT | CAB | H25 | 109.5° | 109.5° |
| CAT | CAB | H26 | 109.5° | 109.5° |
| CAT | CAB | H27 | 109.5° | 109.5° |
| CAA | CAT | CAG | 122.2° | 120.0° |
| CAT | CAA | H28 | 109.5° | 109.5° |
| CAT | CAA | H29 | 109.5° | 109.5° |
| CAT | CAA | H30 | 109.5° | 109.5° |
| CAT | CAG | CAN | 124.4° | 120.0° |
| CAT | CAG | H24 | 117.8° | 120.0° |
| CAG | CAN | CAQ | 107.8° | 109.4° |
| CAG | CAN | H22 | 109.9° | 109.5° |
| CAG | CAN | H23 | 109.9° | 109.4° |
| CAN | CAG | H24 | 117.8° | 120.0° |
| CAN | CAQ | CAU | 114.3° | 109.5° |
| CAN | CAQ | H20 | 108.2° | 109.5° |
| CAN | CAQ | H21 | 108.2° | 109.5° |
| CAQ | CAN | H22 | 109.9° | 109.5° |
| CAQ | CAN | H23 | 109.9° | 109.5° |
| CAQ | CAU | CAC | 118.6° | 120.0° |
| CAQ | CAU | CAH | 118.6° | 119.9° |
| CAU | CAQ | H20 | 108.3° | 109.4° |
| CAU | CAQ | H21 | 108.3° | 109.4° |
| CAC | CAU | CAH | 122.7° | 120.0° |
| CAU | CAC | H17 | 109.5° | 109.5° |
| CAU | CAC | H18 | 109.5° | 109.5° |
| CAU | CAC | H19 | 109.5° | 109.5° |
| CAU | CAH | CAO | 123.3° | 120.0° |
| CAU | CAH | H16 | 118.4° | 120.0° |
| CAH | CAO | CAR | 114.6° | 109.5° |
| CAH | CAO | H14 | 108.2° | 109.5° |
| CAH | CAO | H15 | 108.2° | 109.5° |
| CAO | CAH | H16 | 118.3° | 120.0° |
| CAO | CAR | CAV | 103.5° | 109.5° |
| CAO | CAR | H12 | 110.9° | 109.5° |
| CAO | CAR | H13 | 110.9° | 109.5° |
| CAR | CAO | H14 | 108.2° | 109.4° |
| CAR | CAO | H15 | 108.2° | 109.5° |
| CAR | CAV | CAD | 116.1° | 120.0° |
| CAR | CAV | CAI | 124.0° | 120.0° |
| CAV | CAR | H12 | 110.9° | 109.4° |
| CAV | CAR | H13 | 110.9° | 109.5° |
| CAD | CAV | CAI | 119.9° | 120.0° |
| CAV | CAD | H9 | 109.5° | 109.5° |
| CAV | CAD | H10 | 109.5° | 109.5° |
| CAV | CAD | H11 | 109.5° | 109.5° |
| CAV | CAI | CAP | 116.4° | 120.0° |
| CAV | CAI | H8 | 121.8° | 120.0° |
| CAI | CAP | CAX | 116.7° | 109.5° |
| CAI | CAP | H6 | 107.6° | 109.5° |
| CAI | CAP | H7 | 107.6° | 109.5° |
| CAP | CAI | H8 | 121.8° | 120.0° |
| OAF | CAW | CAX | 121.4° | 121.0° |
| OAF | CAW | CBA | 119.7° | 121.0° |
| CAW | OAF | H5 | 109.5° | 114.0° |
| CAP | CAX | CAW | 121.6° | 120.2° |
| CAP | CAX | CAY | 118.6° | 120.1° |
| CAX | CAP | H6 | 107.6° | 109.5° |
| CAX | CAP | H7 | 107.6° | 109.4° |
| CAX | CAW | CBA | 118.9° | 118.0° |
| CAW | CAX | CAY | 119.7° | 119.7° |
| CAW | CBA | CAM | 120.1° | 121.0° |
| CAW | CBA | CAZ | 120.2° | 118.9° |
| CAX | CAY | OAE | 120.9° | 119.0° |
| CAX | CAY | OAS | 120.9° | 121.8° |
| CBA | CAM | CAK | 119.2° | 119.6° |
| CAM | CBA | CAZ | 119.7° | 120.1° |
| CBA | CAM | H1 | 120.4° | 120.2° |
| CAM | CAK | CAJ | 121.1° | 120.3° |
| CAK | CAM | H1 | 120.4° | 120.2° |
| CAM | CAK | H2 | 119.4° | 119.9° |
| CBA | CAZ | OAS | 119.9° | 119.9° |
| CBA | CAZ | CAL | 120.9° | 119.4° |
| OAE | CAY | OAS | 118.2° | 119.1° |
| CAY | OAS | CAZ | 120.4° | 121.7° |
| CAK | CAJ | CAL | 120.1° | 120.6° |
| CAJ | CAK | H2 | 119.4° | 119.8° |
| CAK | CAJ | H3 | 119.9° | 119.7° |
| OAS | CAZ | CAL | 119.2° | 120.7° |
| CAZ | CAL | CAJ | 119.0° | 120.0° |
| CAZ | CAL | H4 | 120.5° | 120.1° |
| CAL | CAJ | H3 | 120.0° | 119.7° |
| CAJ | CAL | H4 | 120.5° | 120.0° |
| H6 | CAP | H7 | 109.5° | 109.5° |
| H9 | CAD | H10 | 109.5° | 109.5° |
| H9 | CAD | H11 | 109.4° | 109.4° |
| H10 | CAD | H11 | 109.4° | 109.4° |
| H12 | CAR | H13 | 109.5° | 109.5° |
| H14 | CAO | H15 | 109.4° | 109.5° |
| H17 | CAC | H18 | 109.5° | 109.4° |
| H17 | CAC | H19 | 109.4° | 109.5° |
| H18 | CAC | H19 | 109.4° | 109.5° |
| H20 | CAQ | H21 | 109.5° | 109.5° |
| H22 | CAN | H23 | 109.5° | 109.5° |
| H25 | CAB | H26 | 109.5° | 109.4° |
| H25 | CAB | H27 | 109.5° | 109.5° |
| H26 | CAB | H27 | 109.5° | 109.5° |
| H28 | CAA | H29 | 109.5° | 109.5° |
| H28 | CAA | H30 | 109.5° | 109.4° |
| H29 | CAA | H30 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAB | CAT | CAA | CAG | 179.9° | 180.0° |
| CAB | CAT | CAG | CAN | 180.0° | 0.8° |
| CAB | CAT | CAG | H24 | 0.0° | 179.2° |
| CAT | CAB | H25 | H26 | 120.0° | 120.0° |
| CAT | CAB | H25 | H27 | 120.0° | 120.0° |
| CAT | CAB | H26 | H27 | 120.0° | 120.0° |
| CAB | CAT | CAA | H28 | 180.0° | 180.0° |
| CAB | CAT | CAA | H29 | 60.0° | 60.0° |
| CAB | CAT | CAA | H30 | 60.0° | 60.0° |
| CAA | CAT | CAG | CAN | 0.2° | 179.2° |
| CAA | CAT | CAG | H24 | 179.9° | 0.8° |
| CAA | CAT | CAB | H25 | 180.0° | 95.7° |
| CAA | CAT | CAB | H26 | 60.0° | 24.3° |
| CAA | CAT | CAB | H27 | 60.0° | 144.3° |
| CAT | CAA | H28 | H29 | 120.0° | 120.0° |
| CAT | CAA | H28 | H30 | 120.0° | 120.0° |
| CAT | CAA | H29 | H30 | 120.0° | 120.0° |
| CAT | CAG | CAN | H24 | 180.0° | 180.0° |
| CAT | CAG | CAN | CAQ | 130.4° | 116.9° |
| CAT | CAG | CAN | H22 | 10.7° | 3.2° |
| CAT | CAG | CAN | H23 | 109.8° | 123.1° |
| CAG | CAT | CAB | H25 | 0.1° | 84.3° |
| CAG | CAT | CAB | H26 | 119.9° | 155.7° |
| CAG | CAT | CAB | H27 | 120.1° | 35.7° |
| CAG | CAT | CAA | H28 | 0.1° | 0.0° |
| CAG | CAT | CAA | H29 | 120.1° | 120.0° |
| CAG | CAT | CAA | H30 | 119.9° | 120.0° |
| CAG | CAN | CAQ | H22 | 119.8° | 120.0° |
| CAG | CAN | CAQ | H23 | 119.8° | 119.9° |
| CAG | CAN | CAQ | CAU | 153.4° | 180.0° |
| CAG | CAN | CAQ | H20 | 32.7° | 60.0° |
| CAG | CAN | CAQ | H21 | 85.8° | 60.0° |
| CAG | CAN | H22 | H23 | 120.8° | 119.9° |
| CAN | CAQ | CAU | H20 | 120.7° | 120.0° |
| CAN | CAQ | CAU | H21 | 120.7° | 120.1° |
| CAN | CAQ | CAU | CAC | 63.5° | 85.0° |
| CAN | CAQ | CAU | CAH | 119.3° | 95.0° |
| CAN | CAQ | H20 | H21 | 117.8° | 120.1° |
| CAQ | CAN | H22 | H23 | 120.7° | 120.1° |
| CAQ | CAN | CAG | H24 | 49.5° | 63.2° |
| CAQ | CAU | CAC | CAH | 177.0° | 180.0° |
| CAQ | CAU | CAH | CAO | 179.1° | 174.2° |
| CAQ | CAU | CAH | H16 | 0.8° | 5.8° |
| CAQ | CAU | CAC | H17 | 180.0° | 95.9° |
| CAQ | CAU | CAC | H18 | 60.0° | 24.1° |
| CAQ | CAU | CAC | H19 | 60.0° | 144.1° |
| CAU | CAQ | H20 | H21 | 117.8° | 119.9° |
| CAU | CAQ | CAN | H22 | 86.8° | 60.1° |
| CAU | CAQ | CAN | H23 | 33.7° | 60.0° |
| CAC | CAU | CAH | CAO | 2.1° | 5.8° |
| CAC | CAU | CAH | H16 | 177.9° | 174.2° |
| CAU | CAC | H17 | H18 | 120.0° | 120.0° |
| CAU | CAC | H17 | H19 | 120.0° | 120.0° |
| CAU | CAC | H18 | H19 | 120.0° | 120.0° |
| CAC | CAU | CAQ | H20 | 57.2° | 35.0° |
| CAC | CAU | CAQ | H21 | 175.7° | 155.0° |
| CAU | CAH | CAO | H16 | 180.0° | 180.0° |
| CAU | CAH | CAO | CAR | 95.1° | 119.7° |
| CAU | CAH | CAO | H14 | 144.1° | 0.3° |
| CAU | CAH | CAO | H15 | 25.7° | 120.3° |
| CAH | CAU | CAC | H17 | 3.0° | 84.2° |
| CAH | CAU | CAC | H18 | 123.0° | 155.8° |
| CAH | CAU | CAC | H19 | 117.0° | 35.9° |
| CAH | CAU | CAQ | H20 | 120.0° | 145.0° |
| CAH | CAU | CAQ | H21 | 1.4° | 25.1° |
| CAH | CAO | CAR | H14 | 120.8° | 120.0° |
| CAH | CAO | CAR | H15 | 120.8° | 120.0° |
| CAH | CAO | CAR | CAV | 137.5° | 180.0° |
| CAH | CAO | CAR | H12 | 103.5° | 60.0° |
| CAH | CAO | CAR | H13 | 18.5° | 60.0° |
| CAH | CAO | H14 | H15 | 117.7° | 120.0° |
| CAO | CAR | CAV | H12 | 119.0° | 120.0° |
| CAO | CAR | CAV | H13 | 119.0° | 120.0° |
| CAO | CAR | CAV | CAD | 91.8° | 85.0° |
| CAO | CAR | CAV | CAI | 88.9° | 95.0° |
| CAO | CAR | H12 | H13 | 122.8° | 120.0° |
| CAR | CAO | H14 | H15 | 117.6° | 120.0° |
| CAR | CAO | CAH | H16 | 84.9° | 60.3° |
| CAR | CAV | CAD | CAI | 179.3° | 180.0° |
| CAR | CAV | CAI | CAP | 168.7° | 173.3° |
| CAR | CAV | CAI | H8 | 11.3° | 6.7° |
| CAR | CAV | CAD | H9 | 180.0° | 95.9° |
| CAR | CAV | CAD | H10 | 60.0° | 24.1° |
| CAR | CAV | CAD | H11 | 60.0° | 144.1° |
| CAV | CAR | H12 | H13 | 122.8° | 120.0° |
| CAV | CAR | CAO | H14 | 16.7° | 60.0° |
| CAV | CAR | CAO | H15 | 101.7° | 60.0° |
| CAD | CAV | CAI | CAP | 12.1° | 6.7° |
| CAD | CAV | CAI | H8 | 167.9° | 173.3° |
| CAV | CAD | H9 | H10 | 120.0° | 120.0° |
| CAV | CAD | H9 | H11 | 120.0° | 120.0° |
| CAV | CAD | H10 | H11 | 120.0° | 120.0° |
| CAD | CAV | CAR | H12 | 149.2° | 35.0° |
| CAD | CAV | CAR | H13 | 27.2° | 155.0° |
| CAV | CAI | CAP | H8 | 180.0° | 180.0° |
| CAV | CAI | CAP | CAX | 134.0° | 125.4° |
| CAV | CAI | CAP | H6 | 104.9° | 114.6° |
| CAV | CAI | CAP | H7 | 13.0° | 5.4° |
| CAI | CAV | CAD | H9 | 0.7° | 84.1° |
| CAI | CAV | CAD | H10 | 119.3° | 155.8° |
| CAI | CAV | CAD | H11 | 120.7° | 35.8° |
| CAI | CAV | CAR | H12 | 30.1° | 145.0° |
| CAI | CAV | CAR | H13 | 152.1° | 25.0° |
| CAI | CAP | CAX | H6 | 121.0° | 120.0° |
| CAI | CAP | CAX | H7 | 121.0° | 120.0° |
| CAI | CAP | CAX | CAW | 13.0° | 95.0° |
| CAI | CAP | CAX | CAY | 170.5° | 85.6° |
| CAI | CAP | H6 | H7 | 116.7° | 120.0° |
| OAF | CAW | CAX | CAP | 3.5° | 0.6° |
| OAF | CAW | CAX | CBA | 180.0° | 179.4° |
| OAF | CAW | CAX | CAY | 180.0° | 180.0° |
| OAF | CAW | CBA | CAM | 0.7° | 0.3° |
| OAF | CAW | CBA | CAZ | 179.9° | 179.7° |
| CAP | CAX | CAW | CAY | 176.5° | 179.4° |
| CAP | CAX | CAW | CBA | 176.5° | 180.0° |
| CAP | CAX | CAY | OAE | 4.0° | 0.3° |
| CAP | CAX | CAY | OAS | 176.2° | 180.0° |
| CAX | CAP | H6 | H7 | 116.7° | 120.0° |
| CAX | CAP | CAI | H8 | 46.0° | 54.6° |
| CAX | CAW | CBA | CAM | 179.3° | 179.6° |
| CAX | CAW | CBA | CAZ | 0.2° | 0.3° |
| CAW | CAX | CAY | OAE | 179.4° | 179.7° |
| CAW | CAX | CAY | OAS | 0.4° | 0.6° |
| CAX | CAW | OAF | H5 | 180.0° | 180.0° |
| CAW | CAX | CAP | H6 | 108.1° | 145.0° |
| CAW | CAX | CAP | H7 | 134.0° | 25.0° |
| CBA | CAW | CAX | CAY | 0.0° | 0.6° |
| CAW | CBA | CAM | CAZ | 179.2° | 180.0° |
| CAW | CBA | CAM | CAK | 179.5° | 180.0° |
| CAW | CBA | CAZ | OAS | 0.1° | 0.1° |
| CAW | CBA | CAZ | CAL | 179.9° | 180.0° |
| CAW | CBA | CAM | H1 | 0.5° | 0.0° |
| CBA | CAW | OAF | H5 | 0.0° | 0.7° |
| CAX | CAY | OAE | OAS | 179.8° | 179.7° |
| CAX | CAY | OAS | CAZ | 0.7° | 0.3° |
| CAY | CAX | CAP | H6 | 68.4° | 34.4° |
| CAY | CAX | CAP | H7 | 49.5° | 154.4° |
| CBA | CAM | CAK | H1 | 180.0° | 179.9° |
| CBA | CAM | CAK | CAJ | 0.0° | 0.1° |
| CAM | CBA | CAZ | OAS | 179.1° | 179.9° |
| CAM | CBA | CAZ | CAL | 0.7° | 0.0° |
| CBA | CAM | CAK | H2 | 180.0° | 180.0° |
| CAK | CAM | CBA | CAZ | 0.3° | 0.1° |
| CAM | CAK | CAJ | H2 | 180.0° | 179.9° |
| CAM | CAK | CAJ | CAL | 0.0° | 0.1° |
| CAM | CAK | CAJ | H3 | 180.0° | 180.0° |
| CBA | CAZ | OAS | CAY | 0.5° | 0.0° |
| CBA | CAZ | OAS | CAL | 179.7° | 180.0° |
| CBA | CAZ | CAL | CAJ | 0.7° | 0.1° |
| CAZ | CBA | CAM | H1 | 179.7° | 180.0° |
| CBA | CAZ | CAL | H4 | 179.3° | 180.0° |
| OAE | CAY | OAS | CAZ | 179.1° | 180.0° |
| CAY | OAS | CAZ | CAL | 179.7° | 180.0° |
| CAK | CAJ | CAL | CAZ | 0.4° | 0.1° |
| CAK | CAJ | CAL | H3 | 180.0° | 179.9° |
| CAJ | CAK | CAM | H1 | 180.0° | 180.0° |
| CAK | CAJ | CAL | H4 | 179.6° | 180.0° |
| OAS | CAZ | CAL | CAJ | 179.0° | 179.9° |
| OAS | CAZ | CAL | H4 | 1.0° | 0.0° |
| CAZ | CAL | CAJ | H4 | 180.0° | 179.9° |
| CAZ | CAL | CAJ | H3 | 179.6° | 180.0° |
| CAL | CAJ | CAK | H2 | 180.0° | 180.0° |
| H1 | CAM | CAK | H2 | 0.0° | 0.1° |
| H2 | CAK | CAJ | H3 | 0.0° | 0.1° |
| H3 | CAJ | CAL | H4 | 0.4° | 0.1° |
| H6 | CAP | CAI | H8 | 75.1° | 65.4° |
| H7 | CAP | CAI | H8 | 167.0° | 174.6° |
| H9 | CAD | H10 | H11 | 119.9° | 120.0° |
| H12 | CAR | CAO | H14 | 135.7° | 180.0° |
| H12 | CAR | CAO | H15 | 17.3° | 60.0° |
| H13 | CAR | CAO | H14 | 102.3° | 60.0° |
| H13 | CAR | CAO | H15 | 139.2° | 180.0° |
| H14 | CAO | CAH | H16 | 35.9° | 179.7° |
| H15 | CAO | CAH | H16 | 154.3° | 59.7° |
| H17 | CAC | H18 | H19 | 120.0° | 120.0° |
| H20 | CAQ | CAN | H22 | 152.5° | 180.0° |
| H20 | CAQ | CAN | H23 | 87.0° | 59.9° |
| H21 | CAQ | CAN | H22 | 33.9° | 60.0° |
| H21 | CAQ | CAN | H23 | 154.4° | 180.0° |
| H22 | CAN | CAG | H24 | 169.3° | 176.8° |
| H23 | CAN | CAG | H24 | 70.2° | 56.8° |
| H25 | CAB | H26 | H27 | 120.0° | 120.0° |
| H28 | CAA | H29 | H30 | 120.0° | 119.9° |
