AI3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.37Å | Aromatic |
| C1 | C6 | sing | 1.37Å | 1.55Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.42Å | 1.51Å | Aromatic |
| C2 | C16 | sing | 1.40Å | 1.45Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.32Å | Aromatic |
| C3 | C13 | sing | 1.40Å | 1.51Å | Aromatic |
| C4 | C5 | sing | 1.36Å | 1.49Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.40Å | 1.35Å | Aromatic |
| C5 | O49 | sing | 1.36Å | 1.38Å | |
| C6 | O45 | sing | 1.36Å | 1.44Å | |
| C13 | N14 | doub | 1.31Å | 1.30Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| N14 | C15 | sing | 1.34Å | 1.44Å | Aromatic |
| N14 | H14 | sing | 0.97Å | 1.02Å | |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C24 | sing | 1.48Å | 1.42Å | Aromatic |
| C16 | C22 | sing | 1.51Å | 1.52Å | |
| C22 | C23 | sing | 1.51Å | 1.56Å | |
| C22 | H221 | sing | 1.09Å | 1.12Å | |
| C22 | H222 | sing | 1.09Å | 1.12Å | |
| C23 | C24 | doub | 1.39Å | 1.32Å | Aromatic |
| C23 | C32 | sing | 1.38Å | 1.46Å | Aromatic |
| C24 | C29 | sing | 1.40Å | 1.47Å | Aromatic |
| C29 | C30 | doub | 1.38Å | 1.36Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.10Å | |
| C30 | C31 | sing | 1.39Å | 1.38Å | Aromatic |
| C30 | O40 | sing | 1.37Å | 1.42Å | |
| C31 | C32 | doub | 1.39Å | 1.32Å | Aromatic |
| C31 | O38 | sing | 1.36Å | 1.34Å | |
| C32 | H32 | sing | 1.08Å | 1.10Å | |
| O38 | C39 | sing | 1.44Å | 1.50Å | |
| C39 | O40 | sing | 1.44Å | 1.48Å | |
| C39 | H391 | sing | 1.09Å | 1.12Å | |
| C39 | H392 | sing | 1.09Å | 1.12Å | |
| O45 | C47 | sing | 1.43Å | 1.46Å | |
| C47 | H471 | sing | 1.09Å | 1.12Å | |
| C47 | H472 | sing | 1.09Å | 1.11Å | |
| C47 | H473 | sing | 1.09Å | 1.11Å | |
| O49 | C51 | sing | 1.43Å | 1.45Å | |
| C51 | H511 | sing | 1.09Å | 1.11Å | |
| C51 | H512 | sing | 1.09Å | 1.11Å | |
| C51 | H513 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.1° | 119.5° |
| C2 | C1 | H1 | 115.1° | 120.2° |
| C1 | C2 | C3 | 120.3° | 119.6° |
| C1 | C2 | C16 | 124.7° | 122.2° |
| C6 | C1 | H1 | 126.9° | 120.3° |
| C1 | C6 | C5 | 119.3° | 120.9° |
| C1 | C6 | O45 | 125.5° | 119.5° |
| C3 | C2 | C16 | 115.0° | 118.2° |
| C2 | C3 | C4 | 120.8° | 119.5° |
| C2 | C3 | C13 | 119.9° | 118.5° |
| C2 | C16 | C15 | 120.0° | 119.4° |
| C2 | C16 | C22 | 128.5° | 132.7° |
| C4 | C3 | C13 | 119.3° | 122.0° |
| C3 | C4 | C5 | 120.8° | 119.6° |
| C3 | C4 | H4 | 113.6° | 120.2° |
| C3 | C13 | N14 | 120.4° | 120.4° |
| C3 | C13 | H13 | 127.2° | 119.7° |
| C5 | C4 | H4 | 125.6° | 120.2° |
| C4 | C5 | C6 | 120.7° | 120.9° |
| C4 | C5 | O49 | 121.2° | 119.6° |
| C6 | C5 | O49 | 118.0° | 119.5° |
| C5 | C6 | O45 | 115.2° | 119.6° |
| C5 | O49 | C51 | 111.4° | 106.8° |
| C6 | O45 | C47 | 116.5° | 106.9° |
| N14 | C13 | H13 | 112.4° | 119.8° |
| C13 | N14 | C15 | 120.1° | 123.0° |
| C13 | N14 | H14 | 115.0° | 118.5° |
| C15 | N14 | H14 | 124.9° | 118.5° |
| N14 | C15 | C16 | 124.6° | 120.4° |
| N14 | C15 | C24 | 126.1° | 130.3° |
| C16 | C15 | C24 | 109.3° | 109.3° |
| C15 | C16 | C22 | 111.6° | 108.0° |
| C15 | C24 | C23 | 109.1° | 109.6° |
| C15 | C24 | C29 | 128.9° | 130.9° |
| C16 | C22 | C23 | 96.9° | 105.9° |
| C16 | C22 | H221 | 117.1° | 110.2° |
| C16 | C22 | H222 | 117.1° | 110.2° |
| C23 | C22 | H221 | 117.1° | 110.1° |
| C23 | C22 | H222 | 117.1° | 110.2° |
| C22 | C23 | C24 | 113.1° | 107.3° |
| C22 | C23 | C32 | 127.5° | 132.3° |
| H221 | C22 | H222 | 93.2° | 110.2° |
| C24 | C23 | C32 | 119.4° | 120.4° |
| C23 | C24 | C29 | 122.0° | 119.5° |
| C23 | C32 | C31 | 117.9° | 120.1° |
| C23 | C32 | H32 | 125.9° | 120.0° |
| C24 | C29 | C30 | 116.1° | 120.0° |
| C24 | C29 | H29 | 125.3° | 120.0° |
| C30 | C29 | H29 | 118.6° | 120.0° |
| C29 | C30 | C31 | 121.4° | 120.1° |
| C29 | C30 | O40 | 126.7° | 131.3° |
| C31 | C30 | O40 | 111.9° | 108.6° |
| C30 | C31 | C32 | 123.2° | 119.9° |
| C30 | C31 | O38 | 112.1° | 108.7° |
| C30 | O40 | C39 | 102.6° | 105.5° |
| C32 | C31 | O38 | 124.7° | 131.4° |
| C31 | C32 | H32 | 116.2° | 119.9° |
| C31 | O38 | C39 | 105.2° | 105.5° |
| O38 | C39 | O40 | 108.1° | 103.8° |
| O38 | C39 | H391 | 112.7° | 110.5° |
| O38 | C39 | H392 | 112.7° | 110.6° |
| O40 | C39 | H391 | 112.7° | 110.6° |
| O40 | C39 | H392 | 112.7° | 110.6° |
| H391 | C39 | H392 | 97.7° | 110.6° |
| O45 | C47 | H471 | 109.7° | 109.4° |
| O45 | C47 | H472 | 116.5° | 109.5° |
| O45 | C47 | H473 | 109.7° | 109.4° |
| H471 | C47 | H472 | 109.7° | 109.5° |
| H471 | C47 | H473 | 100.5° | 109.5° |
| H472 | C47 | H473 | 109.7° | 109.5° |
| O49 | C51 | H511 | 111.5° | 109.5° |
| O49 | C51 | H512 | 111.4° | 109.5° |
| O49 | C51 | H513 | 111.5° | 109.5° |
| H511 | C51 | H512 | 111.4° | 109.4° |
| H511 | C51 | H513 | 98.9° | 109.5° |
| H512 | C51 | H513 | 111.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | C16 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 0.8° | 0.0° |
| C1 | C2 | C3 | C13 | 179.4° | 179.9° |
| C2 | C1 | C6 | C5 | 0.2° | 0.6° |
| C2 | C1 | C6 | O45 | 179.7° | 180.0° |
| C1 | C2 | C16 | C15 | 179.6° | 179.9° |
| C1 | C2 | C16 | C22 | 0.1° | 0.1° |
| C6 | C1 | C2 | C3 | 0.7° | 0.3° |
| C6 | C1 | C2 | C16 | 179.2° | 179.7° |
| C1 | C6 | C5 | C4 | 1.0° | 0.6° |
| C1 | C6 | C5 | O45 | 180.0° | 179.4° |
| C1 | C6 | C5 | O49 | 179.3° | 179.7° |
| C1 | C6 | O45 | C47 | 0.8° | 0.0° |
| H1 | C1 | C2 | C3 | 179.3° | 180.0° |
| H1 | C1 | C2 | C16 | 0.8° | 0.0° |
| H1 | C1 | C6 | C5 | 179.8° | 179.7° |
| H1 | C1 | C6 | O45 | 0.3° | 0.3° |
| C2 | C3 | C4 | C13 | 179.7° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| C2 | C3 | C13 | N14 | 1.0° | 0.0° |
| C2 | C3 | C13 | H13 | 179.0° | 180.0° |
| C3 | C2 | C16 | C15 | 0.3° | 0.1° |
| C3 | C2 | C16 | C22 | 179.8° | 179.9° |
| C16 | C2 | C3 | C4 | 179.1° | 180.0° |
| C16 | C2 | C3 | C13 | 0.7° | 0.1° |
| C2 | C16 | C15 | N14 | 1.1° | 0.1° |
| C2 | C16 | C15 | C22 | 179.6° | 180.0° |
| C2 | C16 | C15 | C24 | 178.8° | 179.8° |
| C2 | C16 | C22 | C23 | 178.9° | 179.8° |
| C2 | C16 | C22 | H221 | 55.8° | 60.7° |
| C2 | C16 | C22 | H222 | 53.7° | 61.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.8° | 0.3° |
| C3 | C4 | C5 | O49 | 179.4° | 180.0° |
| C4 | C3 | C13 | N14 | 178.7° | 179.9° |
| C4 | C3 | C13 | H13 | 1.3° | 0.0° |
| C13 | C3 | C4 | C5 | 179.8° | 179.9° |
| C13 | C3 | C4 | H4 | 0.2° | 0.1° |
| C3 | C13 | N14 | H13 | 180.0° | 180.0° |
| C3 | C13 | N14 | C15 | 0.3° | 0.0° |
| C3 | C13 | N14 | H14 | 179.7° | 180.0° |
| C4 | C5 | C6 | O49 | 179.8° | 179.8° |
| C4 | C5 | C6 | O45 | 179.0° | 180.0° |
| C4 | C5 | O49 | C51 | 0.1° | 0.0° |
| H4 | C4 | C5 | C6 | 179.2° | 179.7° |
| H4 | C4 | C5 | O49 | 0.6° | 0.1° |
| C5 | C6 | O45 | C47 | 179.2° | 179.5° |
| C6 | C5 | O49 | C51 | 179.6° | 179.7° |
| O49 | C5 | C6 | O45 | 0.8° | 0.2° |
| C5 | O49 | C51 | H511 | 54.8° | 180.0° |
| C5 | O49 | C51 | H512 | 180.0° | 60.0° |
| C5 | O49 | C51 | H513 | 54.7° | 60.0° |
| C6 | O45 | C47 | H471 | 54.7° | 59.9° |
| C6 | O45 | C47 | H472 | 180.0° | 180.0° |
| C6 | O45 | C47 | H473 | 54.7° | 60.0° |
| C13 | N14 | C15 | H14 | 180.0° | 180.0° |
| C13 | N14 | C15 | C16 | 0.7° | 0.1° |
| C13 | N14 | C15 | C24 | 179.1° | 179.8° |
| H13 | C13 | N14 | C15 | 179.6° | 180.0° |
| H13 | C13 | N14 | H14 | 0.4° | 0.0° |
| N14 | C15 | C16 | C24 | 179.8° | 179.9° |
| N14 | C15 | C16 | C22 | 179.4° | 179.9° |
| N14 | C15 | C24 | C23 | 179.5° | 180.0° |
| N14 | C15 | C24 | C29 | 0.4° | 0.1° |
| H14 | N14 | C15 | C16 | 179.3° | 180.0° |
| H14 | N14 | C15 | C24 | 0.9° | 0.1° |
| C15 | C16 | C22 | C23 | 0.6° | 0.1° |
| C15 | C16 | C22 | H221 | 124.7° | 119.2° |
| C15 | C16 | C22 | H222 | 125.9° | 119.0° |
| C16 | C15 | C24 | C23 | 0.6° | 0.1° |
| C16 | C15 | C24 | C29 | 179.4° | 179.8° |
| C24 | C15 | C16 | C22 | 0.8° | 0.2° |
| C15 | C24 | C23 | C22 | 0.2° | 0.0° |
| C15 | C24 | C23 | C29 | 180.0° | 179.9° |
| C15 | C24 | C23 | C32 | 179.9° | 179.9° |
| C15 | C24 | C29 | C30 | 179.9° | 180.0° |
| C15 | C24 | C29 | H29 | 0.0° | 0.0° |
| C16 | C22 | C23 | H221 | 125.2° | 119.1° |
| C16 | C22 | C23 | H222 | 125.3° | 119.1° |
| C16 | C22 | H221 | H222 | 122.8° | 121.8° |
| C16 | C22 | C23 | C24 | 0.2° | 0.1° |
| C16 | C22 | C23 | C32 | 179.6° | 180.0° |
| C23 | C22 | H221 | H222 | 122.8° | 121.8° |
| C22 | C23 | C24 | C32 | 179.8° | 179.9° |
| C22 | C23 | C24 | C29 | 179.8° | 179.9° |
| C22 | C23 | C32 | C31 | 179.8° | 179.9° |
| C22 | C23 | C32 | H32 | 0.1° | 0.0° |
| H221 | C22 | C23 | C24 | 125.0° | 119.2° |
| H221 | C22 | C23 | C32 | 55.2° | 60.9° |
| H222 | C22 | C23 | C24 | 125.5° | 119.1° |
| H222 | C22 | C23 | C32 | 54.3° | 60.9° |
| C23 | C24 | C29 | C30 | 0.0° | 0.1° |
| C23 | C24 | C29 | H29 | 180.0° | 180.0° |
| C24 | C23 | C32 | C31 | 0.0° | 0.2° |
| C24 | C23 | C32 | H32 | 179.9° | 179.9° |
| C32 | C23 | C24 | C29 | 0.0° | 0.2° |
| C23 | C32 | C31 | C30 | 0.1° | 0.1° |
| C23 | C32 | C31 | H32 | 180.0° | 180.0° |
| C23 | C32 | C31 | O38 | 179.9° | 180.0° |
| C24 | C29 | C30 | H29 | 180.0° | 179.9° |
| C24 | C29 | C30 | C31 | 0.1° | 0.1° |
| C24 | C29 | C30 | O40 | 179.6° | 180.0° |
| C29 | C30 | C31 | O40 | 179.7° | 179.9° |
| C29 | C30 | C31 | C32 | 0.2° | 0.1° |
| C29 | C30 | C31 | O38 | 179.9° | 180.0° |
| C29 | C30 | O40 | C39 | 180.0° | 162.7° |
| H29 | C29 | C30 | C31 | 179.9° | 180.0° |
| H29 | C29 | C30 | O40 | 0.4° | 0.1° |
| C30 | C31 | C32 | O38 | 180.0° | 179.9° |
| C30 | C31 | C32 | H32 | 179.8° | 179.9° |
| C30 | C31 | O38 | C39 | 0.2° | 17.4° |
| C31 | C30 | O40 | C39 | 0.3° | 17.3° |
| O40 | C30 | C31 | C32 | 179.6° | 180.0° |
| O40 | C30 | C31 | O38 | 0.4° | 0.1° |
| C30 | O40 | C39 | O38 | 0.2° | 27.1° |
| C30 | O40 | C39 | H391 | 125.1° | 91.4° |
| C30 | O40 | C39 | H392 | 125.4° | 145.7° |
| C32 | C31 | O38 | C39 | 179.7° | 162.7° |
| O38 | C31 | C32 | H32 | 0.1° | 0.0° |
| C31 | O38 | C39 | O40 | 0.0° | 27.2° |
| C31 | O38 | C39 | H391 | 125.3° | 91.3° |
| C31 | O38 | C39 | H392 | 125.2° | 145.8° |
| O38 | C39 | O40 | H391 | 125.3° | 118.5° |
| O38 | C39 | O40 | H392 | 125.3° | 118.6° |
| O38 | C39 | H391 | H392 | 118.6° | 122.8° |
| O40 | C39 | H391 | H392 | 118.6° | 122.9° |
| O45 | C47 | H471 | H472 | 129.1° | 120.0° |
| O45 | C47 | H471 | H473 | 115.4° | 119.9° |
| O45 | C47 | H472 | H473 | 125.3° | 120.0° |
| H471 | C47 | H472 | H473 | 109.5° | 120.0° |
| O49 | C51 | H511 | H512 | 125.2° | 120.0° |
| O49 | C51 | H511 | H513 | 117.4° | 120.0° |
| O49 | C51 | H512 | H513 | 125.3° | 120.0° |
| H511 | C51 | H512 | H513 | 109.4° | 120.0° |
