AXL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.20Å | |
| C1 | C2 | sing | 1.51Å | 1.55Å | |
| C1 | HC1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | sing | 1.53Å | 1.57Å | |
| C2 | N8 | sing | 1.47Å | 1.44Å | |
| C2 | HC2 | sing | 1.09Å | 1.10Å | |
| C3 | S4 | sing | 1.84Å | 1.79Å | |
| C3 | N7 | sing | 1.49Å | 1.47Å | |
| C3 | HC3 | sing | 1.09Å | 1.10Å | |
| S4 | C5 | sing | 1.84Å | 1.85Å | |
| C5 | C51 | sing | 1.53Å | 1.53Å | |
| C5 | C52 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.54Å | 1.57Å | |
| C51 | H511 | sing | 1.09Å | 1.10Å | |
| C51 | H512 | sing | 1.09Å | 1.10Å | |
| C51 | H513 | sing | 1.09Å | 1.10Å | |
| C52 | H521 | sing | 1.09Å | 1.10Å | |
| C52 | H522 | sing | 1.09Å | 1.10Å | |
| C52 | H523 | sing | 1.09Å | 1.10Å | |
| C6 | C61 | sing | 1.51Å | 1.56Å | |
| C6 | N7 | sing | 1.47Å | 1.47Å | |
| C6 | HC6 | sing | 1.09Å | 1.10Å | |
| C61 | O62 | sing | 1.34Å | 1.24Å | |
| C61 | O63 | doub | 1.21Å | 1.25Å | |
| O62 | H62O | sing | 0.97Å | 0.95Å | |
| N7 | HN7 | sing | 1.01Å | 1.00Å | |
| N8 | C9 | sing | 1.35Å | 1.36Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å | |
| C9 | O91 | doub | 1.21Å | 1.23Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C10 | N11 | sing | 1.47Å | 1.49Å | |
| C10 | C12 | sing | 1.51Å | 1.54Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| N11 | H111 | sing | 1.01Å | 1.00Å | |
| N11 | H112 | sing | 1.01Å | 1.00Å | |
| C12 | C13 | doub | 1.38Å | 1.42Å | Aromatic |
| C12 | C17 | sing | 1.38Å | 1.43Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | doub | 1.39Å | 1.44Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | O18 | sing | 1.36Å | 1.37Å | |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| O18 | H18O | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 133.0° | 120.0° |
| O1 | C1 | HC1 | 113.5° | 120.0° |
| C2 | C1 | HC1 | 113.5° | 120.0° |
| C1 | C2 | C3 | 104.8° | 109.5° |
| C1 | C2 | N8 | 104.7° | 109.4° |
| C1 | C2 | HC2 | 108.9° | 109.5° |
| C3 | C2 | N8 | 119.1° | 109.5° |
| C3 | C2 | HC2 | 108.5° | 109.5° |
| C2 | C3 | S4 | 112.4° | 111.1° |
| C2 | C3 | N7 | 102.9° | 111.1° |
| C2 | C3 | HC3 | 111.9° | 111.0° |
| N8 | C2 | HC2 | 110.3° | 109.5° |
| C2 | N8 | C9 | 124.8° | 120.0° |
| C2 | N8 | HN8 | 117.6° | 120.0° |
| S4 | C3 | N7 | 106.6° | 100.9° |
| S4 | C3 | HC3 | 109.2° | 111.1° |
| C3 | S4 | C5 | 95.0° | 94.9° |
| N7 | C3 | HC3 | 113.7° | 111.2° |
| C3 | N7 | C6 | 119.0° | 110.9° |
| C3 | N7 | HN7 | 107.0° | 111.0° |
| S4 | C5 | C51 | 107.2° | 110.6° |
| S4 | C5 | C52 | 108.0° | 110.6° |
| S4 | C5 | C6 | 105.1° | 103.5° |
| C51 | C5 | C52 | 110.7° | 110.5° |
| C51 | C5 | C6 | 111.3° | 110.7° |
| C5 | C51 | H511 | 109.5° | 109.4° |
| C5 | C51 | H512 | 109.5° | 109.5° |
| C5 | C51 | H513 | 109.5° | 109.5° |
| C52 | C5 | C6 | 114.0° | 110.8° |
| C5 | C52 | H521 | 109.5° | 109.5° |
| C5 | C52 | H522 | 109.5° | 109.5° |
| C5 | C52 | H523 | 109.5° | 109.5° |
| C5 | C6 | C61 | 117.4° | 108.8° |
| C5 | C6 | N7 | 107.5° | 112.9° |
| C5 | C6 | HC6 | 105.3° | 108.8° |
| H511 | C51 | H512 | 109.5° | 109.5° |
| H511 | C51 | H513 | 109.5° | 109.5° |
| H512 | C51 | H513 | 109.5° | 109.5° |
| H521 | C52 | H522 | 109.5° | 109.4° |
| H521 | C52 | H523 | 109.5° | 109.5° |
| H522 | C52 | H523 | 109.5° | 109.4° |
| C61 | C6 | N7 | 113.8° | 108.8° |
| C61 | C6 | HC6 | 105.5° | 108.8° |
| C6 | C61 | O62 | 118.7° | 120.0° |
| C6 | C61 | O63 | 117.4° | 120.0° |
| N7 | C6 | HC6 | 106.5° | 108.7° |
| C6 | N7 | HN7 | 107.1° | 111.0° |
| O62 | C61 | O63 | 124.0° | 120.0° |
| C61 | O62 | H62O | 109.5° | 117.0° |
| C9 | N8 | HN8 | 117.6° | 120.0° |
| N8 | C9 | O91 | 124.1° | 120.0° |
| N8 | C9 | C10 | 114.6° | 120.0° |
| O91 | C9 | C10 | 121.3° | 120.0° |
| C9 | C10 | N11 | 108.3° | 109.5° |
| C9 | C10 | C12 | 114.9° | 109.5° |
| C9 | C10 | H10 | 105.8° | 109.4° |
| N11 | C10 | C12 | 115.3° | 109.5° |
| N11 | C10 | H10 | 106.1° | 109.4° |
| C10 | N11 | H111 | 109.5° | 111.0° |
| C10 | N11 | H112 | 109.5° | 111.0° |
| C12 | C10 | H10 | 105.6° | 109.4° |
| C10 | C12 | C13 | 119.6° | 120.0° |
| C10 | C12 | C17 | 121.5° | 119.9° |
| H111 | N11 | H112 | 109.4° | 111.0° |
| C13 | C12 | C17 | 118.9° | 120.1° |
| C12 | C13 | C14 | 120.2° | 120.0° |
| C12 | C13 | H13 | 119.9° | 119.9° |
| C12 | C17 | C16 | 120.2° | 120.0° |
| C12 | C17 | H17 | 119.9° | 120.0° |
| C14 | C13 | H13 | 119.9° | 120.0° |
| C13 | C14 | C15 | 119.9° | 120.0° |
| C13 | C14 | H14 | 120.1° | 120.0° |
| C15 | C14 | H14 | 120.0° | 120.0° |
| C14 | C15 | C16 | 119.2° | 119.9° |
| C14 | C15 | O18 | 125.8° | 120.1° |
| C16 | C15 | O18 | 115.0° | 120.1° |
| C15 | C16 | C17 | 121.6° | 120.0° |
| C15 | C16 | H16 | 119.2° | 120.0° |
| C15 | O18 | H18O | 109.5° | 114.0° |
| C17 | C16 | H16 | 119.2° | 120.0° |
| C16 | C17 | H17 | 119.9° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | HC1 | 180.0° | 179.7° |
| O1 | C1 | C2 | C3 | 56.9° | 120.0° |
| O1 | C1 | C2 | N8 | 69.2° | 0.0° |
| O1 | C1 | C2 | HC2 | 172.8° | 120.0° |
| C1 | C2 | C3 | N8 | 116.6° | 119.9° |
| C1 | C2 | C3 | HC2 | 116.2° | 120.0° |
| C1 | C2 | N8 | HC2 | 117.0° | 120.0° |
| C1 | C2 | C3 | S4 | 173.4° | 58.5° |
| C1 | C2 | C3 | N7 | 72.3° | 53.0° |
| C1 | C2 | C3 | HC3 | 50.1° | 177.3° |
| C1 | C2 | N8 | C9 | 160.8° | 85.0° |
| C1 | C2 | N8 | HN8 | 19.2° | 95.0° |
| HC1 | C1 | C2 | C3 | 123.1° | 59.7° |
| HC1 | C1 | C2 | N8 | 110.8° | 179.7° |
| HC1 | C1 | C2 | HC2 | 7.2° | 60.3° |
| C3 | C2 | N8 | HC2 | 126.4° | 120.0° |
| C2 | C3 | S4 | N7 | 112.0° | 117.9° |
| C2 | C3 | S4 | HC3 | 124.8° | 124.1° |
| C2 | C3 | N7 | HC3 | 121.2° | 124.2° |
| C2 | C3 | S4 | C5 | 128.7° | 152.5° |
| C2 | C3 | N7 | C6 | 122.2° | 160.4° |
| C2 | C3 | N7 | HN7 | 0.8° | 36.5° |
| C3 | C2 | N8 | C9 | 82.5° | 155.0° |
| C3 | C2 | N8 | HN8 | 97.4° | 24.9° |
| N8 | C2 | C3 | S4 | 70.0° | 61.4° |
| N8 | C2 | C3 | N7 | 44.3° | 172.9° |
| N8 | C2 | C3 | HC3 | 166.6° | 62.8° |
| C2 | N8 | C9 | HN8 | 180.0° | 179.9° |
| C2 | N8 | C9 | O91 | 10.1° | 0.0° |
| C2 | N8 | C9 | C10 | 169.5° | 179.9° |
| HC2 | C2 | C3 | S4 | 57.2° | 178.6° |
| HC2 | C2 | C3 | N7 | 171.5° | 67.1° |
| HC2 | C2 | C3 | HC3 | 66.1° | 57.3° |
| HC2 | C2 | N8 | C9 | 43.8° | 35.0° |
| HC2 | C2 | N8 | HN8 | 136.2° | 145.0° |
| S4 | C3 | N7 | HC3 | 120.4° | 117.9° |
| C3 | S4 | C5 | C51 | 142.8° | 136.9° |
| C3 | S4 | C5 | C52 | 97.8° | 100.4° |
| C3 | S4 | C5 | C6 | 24.3° | 18.3° |
| S4 | C3 | N7 | C6 | 3.8° | 42.5° |
| S4 | C3 | N7 | HN7 | 117.5° | 81.4° |
| N7 | C3 | S4 | C5 | 16.8° | 34.6° |
| C3 | N7 | C6 | C5 | 14.4° | 31.9° |
| C3 | N7 | C6 | C61 | 146.2° | 89.0° |
| C3 | N7 | C6 | HN7 | 121.4° | 124.0° |
| C3 | N7 | C6 | HC6 | 98.1° | 152.7° |
| HC3 | C3 | S4 | C5 | 106.4° | 83.4° |
| HC3 | C3 | N7 | C6 | 116.6° | 75.4° |
| HC3 | C3 | N7 | HN7 | 122.1° | 160.7° |
| S4 | C5 | C51 | C52 | 117.7° | 122.8° |
| S4 | C5 | C51 | C6 | 114.5° | 114.1° |
| S4 | C5 | C52 | C6 | 116.5° | 114.1° |
| S4 | C5 | C51 | H511 | 180.0° | 58.6° |
| S4 | C5 | C51 | H512 | 60.0° | 178.6° |
| S4 | C5 | C51 | H513 | 60.0° | 61.4° |
| S4 | C5 | C52 | H521 | 180.0° | 61.5° |
| S4 | C5 | C52 | H522 | 60.0° | 178.5° |
| S4 | C5 | C52 | H523 | 60.0° | 58.6° |
| S4 | C5 | C6 | C61 | 154.4° | 117.0° |
| S4 | C5 | C6 | N7 | 24.6° | 3.9° |
| S4 | C5 | C6 | HC6 | 88.6° | 124.6° |
| C51 | C5 | C52 | C6 | 126.4° | 123.0° |
| C5 | C51 | H511 | H512 | 120.0° | 120.0° |
| C5 | C51 | H511 | H513 | 120.0° | 120.0° |
| C5 | C51 | H512 | H513 | 120.0° | 120.0° |
| C51 | C5 | C52 | H521 | 62.8° | 61.3° |
| C51 | C5 | C52 | H522 | 177.1° | 58.7° |
| C51 | C5 | C52 | H523 | 57.2° | 178.6° |
| C51 | C5 | C6 | C61 | 89.8° | 124.5° |
| C51 | C5 | C6 | N7 | 140.4° | 114.6° |
| C51 | C5 | C6 | HC6 | 27.2° | 6.1° |
| C52 | C5 | C51 | H511 | 62.4° | 178.6° |
| C52 | C5 | C51 | H512 | 57.6° | 58.6° |
| C52 | C5 | C51 | H513 | 177.7° | 61.4° |
| C5 | C52 | H521 | H522 | 120.0° | 120.0° |
| C5 | C52 | H521 | H523 | 120.0° | 120.1° |
| C5 | C52 | H522 | H523 | 120.0° | 120.0° |
| C52 | C5 | C6 | C61 | 36.3° | 1.5° |
| C52 | C5 | C6 | N7 | 93.5° | 122.4° |
| C52 | C5 | C6 | HC6 | 153.3° | 116.8° |
| C6 | C5 | C51 | H511 | 65.5° | 55.5° |
| C6 | C5 | C51 | H512 | 174.5° | 64.5° |
| C6 | C5 | C51 | H513 | 54.4° | 175.5° |
| C6 | C5 | C52 | H521 | 63.6° | 175.6° |
| C6 | C5 | C52 | H522 | 56.5° | 64.4° |
| C6 | C5 | C52 | H523 | 176.4° | 55.5° |
| C5 | C6 | C61 | N7 | 126.8° | 123.4° |
| C5 | C6 | C61 | HC6 | 116.9° | 118.4° |
| C5 | C6 | N7 | HC6 | 112.5° | 120.8° |
| C5 | C6 | C61 | O62 | 103.3° | 79.9° |
| C5 | C6 | C61 | O63 | 76.6° | 100.0° |
| C5 | C6 | N7 | HN7 | 135.7° | 92.0° |
| H511 | C51 | H512 | H513 | 120.0° | 120.0° |
| H521 | C52 | H522 | H523 | 120.0° | 120.0° |
| C61 | C6 | N7 | HC6 | 115.7° | 118.3° |
| C6 | C61 | O62 | O63 | 179.9° | 179.9° |
| C6 | C61 | O62 | H62O | 179.9° | 180.0° |
| C61 | C6 | N7 | HN7 | 92.5° | 147.0° |
| N7 | C6 | C61 | O62 | 23.5° | 156.7° |
| N7 | C6 | C61 | O63 | 156.6° | 23.4° |
| HC6 | C6 | C61 | O62 | 139.8° | 38.4° |
| HC6 | C6 | C61 | O63 | 40.3° | 141.6° |
| HC6 | C6 | N7 | HN7 | 23.3° | 28.7° |
| O63 | C61 | O62 | H62O | 0.0° | 0.1° |
| N8 | C9 | O91 | C10 | 179.6° | 180.0° |
| N8 | C9 | C10 | N11 | 134.9° | 160.0° |
| N8 | C9 | C10 | C12 | 94.6° | 80.0° |
| N8 | C9 | C10 | H10 | 21.5° | 40.0° |
| HN8 | N8 | C9 | O91 | 169.9° | 179.9° |
| HN8 | N8 | C9 | C10 | 10.5° | 0.0° |
| O91 | C9 | C10 | N11 | 45.4° | 20.1° |
| O91 | C9 | C10 | C12 | 85.1° | 100.0° |
| O91 | C9 | C10 | H10 | 158.8° | 140.0° |
| C9 | C10 | N11 | C12 | 130.2° | 120.1° |
| C9 | C10 | N11 | H10 | 113.2° | 120.0° |
| C9 | C10 | C12 | H10 | 116.2° | 120.0° |
| C9 | C10 | N11 | H111 | 180.0° | 60.0° |
| C9 | C10 | N11 | H112 | 60.0° | 63.9° |
| C9 | C10 | C12 | C13 | 84.6° | 99.9° |
| C9 | C10 | C12 | C17 | 95.4° | 79.7° |
| N11 | C10 | C12 | H10 | 116.8° | 119.9° |
| C10 | N11 | H111 | H112 | 120.0° | 124.0° |
| N11 | C10 | C12 | C13 | 42.3° | 140.0° |
| N11 | C10 | C12 | C17 | 137.6° | 40.4° |
| C12 | C10 | N11 | H111 | 49.7° | 60.1° |
| C12 | C10 | N11 | H112 | 70.2° | 176.0° |
| C10 | C12 | C13 | C17 | 179.9° | 179.6° |
| C10 | C12 | C13 | C14 | 179.9° | 180.0° |
| C10 | C12 | C13 | H13 | 0.1° | 0.1° |
| C10 | C12 | C17 | C16 | 179.9° | 179.8° |
| C10 | C12 | C17 | H17 | 0.1° | 0.0° |
| H10 | C10 | N11 | H111 | 66.8° | 180.0° |
| H10 | C10 | N11 | H112 | 173.2° | 56.1° |
| H10 | C10 | C12 | C13 | 159.2° | 20.1° |
| H10 | C10 | C12 | C17 | 20.8° | 160.3° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.0° |
| C12 | C13 | C14 | H14 | 179.8° | 179.9° |
| C13 | C12 | C17 | C16 | 0.2° | 0.6° |
| C13 | C12 | C17 | H17 | 179.8° | 179.7° |
| C17 | C12 | C13 | C14 | 0.2° | 0.3° |
| C17 | C12 | C13 | H13 | 179.8° | 179.7° |
| C12 | C17 | C16 | C15 | 0.2° | 0.6° |
| C12 | C17 | C16 | H17 | 180.0° | 179.7° |
| C12 | C17 | C16 | H16 | 179.8° | 179.7° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.3° | 0.0° |
| C13 | C14 | C15 | O18 | 180.0° | 180.0° |
| H13 | C13 | C14 | C15 | 179.8° | 180.0° |
| H13 | C13 | C14 | H14 | 0.2° | 0.0° |
| C14 | C15 | C16 | O18 | 179.8° | 180.0° |
| C14 | C15 | C16 | C17 | 0.2° | 0.3° |
| C14 | C15 | C16 | H16 | 179.8° | 180.0° |
| C14 | C15 | O18 | H18O | 180.0° | 90.0° |
| H14 | C14 | C15 | C16 | 179.7° | 180.0° |
| H14 | C14 | C15 | O18 | 0.0° | 0.1° |
| C15 | C16 | C17 | H16 | 180.0° | 179.7° |
| C15 | C16 | C17 | H17 | 179.8° | 179.7° |
| C16 | C15 | O18 | H18O | 0.2° | 90.0° |
| O18 | C15 | C16 | C17 | 180.0° | 179.7° |
| O18 | C15 | C16 | H16 | 0.0° | 0.0° |
| H16 | C16 | C17 | H17 | 0.2° | 0.0° |
