732
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C7 | sing | 1.48Å | 1.47Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C9 | doub | 1.36Å | 1.37Å | Aromatic |
| C7 | O12 | sing | 1.34Å | 1.33Å | Aromatic |
| CL8 | C5 | sing | 1.74Å | 1.73Å | |
| C9 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C13 | sing | 1.46Å | 1.46Å | |
| O12 | C11 | sing | 1.35Å | 1.34Å | Aromatic |
| C13 | O14 | doub | 1.22Å | 1.23Å | |
| N15 | C13 | sing | 1.35Å | 1.35Å | |
| N15 | C16 | sing | 1.46Å | 1.45Å | |
| N15 | HN15 | sing | 0.97Å | 1.00Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C17 | C26 | sing | 1.53Å | 1.54Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | C16 | sing | 1.51Å | 1.52Å | |
| C18 | N20 | sing | 1.35Å | 1.35Å | |
| O19 | C18 | doub | 1.21Å | 1.23Å | |
| C21 | N20 | sing | 1.47Å | 1.47Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C22 | C17 | sing | 1.53Å | 1.53Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C23 | C22 | sing | 1.53Å | 1.53Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C24 | C25 | sing | 1.53Å | 1.53Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C25 | C26 | sing | 1.53Å | 1.53Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| N20 | H221 | sing | 0.97Å | 1.00Å | |
| C21 | H231 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H1 | 119.9° | 120.1° |
| C1 | C2 | C7 | 120.6° | 120.1° |
| C1 | C2 | C3 | 119.7° | 119.8° |
| C2 | C1 | C6 | 120.2° | 119.8° |
| H1 | C1 | C6 | 119.9° | 120.1° |
| C7 | C2 | C3 | 119.7° | 120.1° |
| C2 | C7 | C9 | 129.8° | 125.7° |
| C2 | C7 | O12 | 122.3° | 125.6° |
| C2 | C3 | H3 | 120.0° | 120.1° |
| C2 | C3 | C4 | 120.0° | 119.8° |
| H3 | C3 | C4 | 120.0° | 120.1° |
| C3 | C4 | H4 | 120.1° | 120.0° |
| C3 | C4 | C5 | 119.7° | 120.1° |
| H4 | C4 | C5 | 120.2° | 119.9° |
| C4 | C5 | C6 | 120.4° | 120.3° |
| C4 | C5 | CL8 | 120.5° | 119.8° |
| C5 | C6 | C1 | 119.9° | 120.1° |
| C5 | C6 | H6 | 120.1° | 119.9° |
| C6 | C5 | CL8 | 119.1° | 119.9° |
| C1 | C6 | H6 | 120.0° | 119.9° |
| C9 | C7 | O12 | 107.9° | 108.7° |
| C7 | C9 | C10 | 106.9° | 107.1° |
| C7 | C9 | H9 | 126.6° | 126.4° |
| C7 | O12 | C11 | 110.5° | 109.3° |
| C10 | C9 | H9 | 126.5° | 126.4° |
| C9 | C10 | C11 | 105.7° | 106.7° |
| C9 | C10 | H10 | 127.1° | 126.7° |
| C11 | C10 | H10 | 127.2° | 126.6° |
| C10 | C11 | C13 | 132.2° | 125.9° |
| C10 | C11 | O12 | 108.0° | 108.1° |
| C13 | C11 | O12 | 119.7° | 126.0° |
| C11 | C13 | O14 | 125.4° | 120.0° |
| C11 | C13 | N15 | 109.4° | 120.0° |
| O14 | C13 | N15 | 125.2° | 120.0° |
| C13 | N15 | C16 | 129.0° | 120.0° |
| C13 | N15 | HN15 | 115.5° | 119.9° |
| C16 | N15 | HN15 | 115.5° | 120.0° |
| N15 | C16 | H16 | 115.4° | 109.5° |
| N15 | C16 | C17 | 109.1° | 109.5° |
| N15 | C16 | C18 | 102.9° | 109.5° |
| H16 | C16 | C17 | 105.0° | 109.5° |
| H16 | C16 | C18 | 110.9° | 109.5° |
| C16 | C17 | C26 | 107.9° | 109.4° |
| C16 | C17 | H17 | 109.9° | 109.4° |
| C17 | C16 | C18 | 113.7° | 109.5° |
| C16 | C17 | C22 | 110.9° | 109.5° |
| C26 | C17 | H17 | 110.5° | 109.5° |
| C26 | C17 | C22 | 110.2° | 109.5° |
| C17 | C26 | C25 | 110.9° | 109.5° |
| C17 | C26 | H26 | 109.0° | 109.5° |
| C17 | C26 | H26A | 109.0° | 109.5° |
| H17 | C17 | C22 | 107.5° | 109.5° |
| C16 | C18 | N20 | 118.2° | 120.0° |
| C16 | C18 | O19 | 121.9° | 120.0° |
| N20 | C18 | O19 | 119.8° | 120.0° |
| C18 | N20 | C21 | 119.6° | 120.0° |
| C18 | N20 | H221 | 120.2° | 120.0° |
| N20 | C21 | H21 | 109.5° | 109.5° |
| N20 | C21 | H21A | 109.5° | 109.5° |
| C21 | N20 | H221 | 120.2° | 120.0° |
| N20 | C21 | H231 | 109.5° | 109.4° |
| H21 | C21 | H21A | 109.4° | 109.5° |
| H21 | C21 | H231 | 109.5° | 109.5° |
| H21A | C21 | H231 | 109.5° | 109.5° |
| C17 | C22 | H22 | 109.6° | 109.5° |
| C17 | C22 | H22A | 109.6° | 109.4° |
| C17 | C22 | C23 | 109.1° | 109.5° |
| H22 | C22 | H22A | 109.3° | 109.5° |
| H22 | C22 | C23 | 109.6° | 109.4° |
| H22A | C22 | C23 | 109.6° | 109.5° |
| C22 | C23 | C24 | 108.9° | 109.4° |
| C22 | C23 | H23 | 109.6° | 109.5° |
| C22 | C23 | H23A | 109.7° | 109.5° |
| C24 | C23 | H23 | 109.7° | 109.5° |
| C24 | C23 | H23A | 109.7° | 109.4° |
| C23 | C24 | C25 | 110.2° | 109.5° |
| C23 | C24 | H24 | 109.2° | 109.4° |
| C23 | C24 | H24A | 109.2° | 109.5° |
| H23 | C23 | H23A | 109.3° | 109.5° |
| C25 | C24 | H24 | 109.2° | 109.5° |
| C25 | C24 | H24A | 109.2° | 109.5° |
| C24 | C25 | C26 | 110.0° | 109.4° |
| C24 | C25 | H25 | 109.3° | 109.4° |
| C24 | C25 | H25A | 109.3° | 109.5° |
| H24 | C24 | H24A | 109.7° | 109.5° |
| C26 | C25 | H25 | 109.3° | 109.5° |
| C26 | C25 | H25A | 109.3° | 109.5° |
| C25 | C26 | H26 | 109.0° | 109.4° |
| C25 | C26 | H26A | 109.0° | 109.4° |
| H25 | C25 | H25A | 109.6° | 109.5° |
| H26 | C26 | H26A | 109.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H1 | C6 | 180.0° | 179.6° |
| C1 | C2 | C7 | C3 | 180.0° | 179.9° |
| C1 | C2 | C3 | H3 | 179.5° | 179.9° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C2 | C1 | C6 | C5 | 0.6° | 0.6° |
| C2 | C1 | C6 | H6 | 179.4° | 179.9° |
| C1 | C2 | C7 | C9 | 44.2° | 180.0° |
| C1 | C2 | C7 | O12 | 132.8° | 0.2° |
| H1 | C1 | C2 | C7 | 0.7° | 0.2° |
| H1 | C1 | C2 | C3 | 179.3° | 179.9° |
| H1 | C1 | C6 | C5 | 179.3° | 179.8° |
| H1 | C1 | C6 | H6 | 0.6° | 0.3° |
| C7 | C2 | C3 | H3 | 0.5° | 0.0° |
| C7 | C2 | C3 | C4 | 179.5° | 179.9° |
| C7 | C2 | C1 | C6 | 179.4° | 179.8° |
| C2 | C7 | C9 | O12 | 177.4° | 179.8° |
| C2 | C7 | C9 | C10 | 175.6° | 180.0° |
| C2 | C7 | C9 | H9 | 4.3° | 0.0° |
| C2 | C7 | O12 | C11 | 179.1° | 179.8° |
| C2 | C3 | H3 | C4 | 180.0° | 179.9° |
| C2 | C3 | C4 | H4 | 179.6° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C3 | C2 | C1 | C6 | 0.6° | 0.3° |
| C3 | C2 | C7 | C9 | 135.8° | 0.1° |
| C3 | C2 | C7 | O12 | 47.2° | 179.7° |
| H3 | C3 | C4 | H4 | 0.4° | 0.1° |
| H3 | C3 | C4 | C5 | 179.5° | 179.9° |
| C3 | C4 | H4 | C5 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.3° |
| C3 | C4 | C5 | CL8 | 179.8° | 180.0° |
| H4 | C4 | C5 | C6 | 179.6° | 179.7° |
| H4 | C4 | C5 | CL8 | 0.2° | 0.0° |
| C4 | C5 | C6 | CL8 | 179.4° | 179.7° |
| C4 | C5 | C6 | C1 | 0.5° | 0.6° |
| C4 | C5 | C6 | H6 | 179.5° | 180.0° |
| C5 | C6 | C1 | H6 | 180.0° | 179.5° |
| C1 | C6 | C5 | CL8 | 179.9° | 179.7° |
| H6 | C6 | C5 | CL8 | 0.1° | 0.3° |
| C7 | C9 | C10 | H9 | 180.0° | 180.0° |
| C7 | C9 | C10 | C11 | 9.6° | 0.0° |
| C7 | C9 | C10 | H10 | 170.4° | 180.0° |
| C9 | C7 | O12 | C11 | 1.5° | 0.4° |
| O12 | C7 | C9 | C10 | 6.9° | 0.2° |
| O12 | C7 | C9 | H9 | 173.1° | 179.8° |
| C7 | O12 | C11 | C10 | 4.8° | 0.4° |
| C7 | O12 | C11 | C13 | 172.6° | 179.9° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C13 | 168.2° | 180.0° |
| C9 | C10 | C11 | O12 | 8.8° | 0.3° |
| H9 | C9 | C10 | C11 | 170.4° | 180.0° |
| H9 | C9 | C10 | H10 | 9.6° | 0.1° |
| C10 | C11 | C13 | O12 | 176.7° | 179.7° |
| C10 | C11 | C13 | O14 | 5.9° | 0.1° |
| C10 | C11 | C13 | N15 | 173.7° | 180.0° |
| H10 | C10 | C11 | C13 | 11.8° | 0.1° |
| H10 | C10 | C11 | O12 | 171.2° | 179.8° |
| C11 | C13 | O14 | N15 | 179.5° | 179.9° |
| C11 | C13 | N15 | C16 | 177.5° | 180.0° |
| C11 | C13 | N15 | HN15 | 2.5° | 0.1° |
| O12 | C11 | C13 | O14 | 177.4° | 179.8° |
| O12 | C11 | C13 | N15 | 3.0° | 0.3° |
| O14 | C13 | N15 | C16 | 2.1° | 0.0° |
| O14 | C13 | N15 | HN15 | 177.9° | 180.0° |
| C13 | N15 | C16 | HN15 | 180.0° | 179.9° |
| C13 | N15 | C16 | H16 | 17.7° | 35.0° |
| C13 | N15 | C16 | C17 | 100.2° | 155.0° |
| C13 | N15 | C16 | C18 | 138.7° | 85.0° |
| N15 | C16 | H16 | C17 | 120.2° | 120.0° |
| N15 | C16 | H16 | C18 | 116.6° | 120.0° |
| N15 | C16 | C17 | C18 | 114.3° | 120.0° |
| N15 | C16 | C17 | C26 | 100.1° | 58.7° |
| N15 | C16 | C17 | H17 | 20.5° | 178.8° |
| N15 | C16 | C18 | N20 | 120.3° | 158.0° |
| N15 | C16 | C18 | O19 | 57.1° | 22.0° |
| N15 | C16 | C17 | C22 | 139.2° | 61.2° |
| HN15 | N15 | C16 | H16 | 162.3° | 145.0° |
| HN15 | N15 | C16 | C17 | 79.8° | 25.0° |
| HN15 | N15 | C16 | C18 | 41.3° | 95.0° |
| H16 | C16 | C17 | C18 | 121.5° | 120.0° |
| H16 | C16 | C17 | C26 | 24.2° | 178.7° |
| H16 | C16 | C17 | H17 | 144.7° | 61.2° |
| H16 | C16 | C18 | N20 | 3.7° | 38.0° |
| H16 | C16 | C18 | O19 | 178.9° | 142.0° |
| H16 | C16 | C17 | C22 | 96.6° | 58.7° |
| C16 | C17 | C26 | H17 | 120.1° | 120.0° |
| C16 | C17 | C26 | C22 | 121.2° | 120.0° |
| C16 | C17 | H17 | C22 | 120.7° | 120.0° |
| C17 | C16 | C18 | N20 | 121.8° | 82.0° |
| C17 | C16 | C18 | O19 | 60.8° | 98.0° |
| C16 | C17 | C22 | H22 | 60.9° | 60.0° |
| C16 | C17 | C22 | H22A | 59.1° | 60.0° |
| C16 | C17 | C22 | C23 | 179.1° | 180.0° |
| C16 | C17 | C26 | C25 | 178.2° | 180.0° |
| C16 | C17 | C26 | H26 | 58.1° | 60.0° |
| C16 | C17 | C26 | H26A | 61.8° | 60.0° |
| C26 | C17 | H17 | C22 | 120.3° | 120.1° |
| C26 | C17 | C16 | C18 | 145.7° | 61.3° |
| C26 | C17 | C22 | H22 | 179.7° | 180.0° |
| C26 | C17 | C22 | H22A | 60.3° | 59.9° |
| C26 | C17 | C22 | C23 | 59.7° | 60.1° |
| C17 | C26 | C25 | C24 | 55.7° | 60.0° |
| C17 | C26 | C25 | H26 | 120.0° | 120.1° |
| C17 | C26 | C25 | H26A | 120.0° | 120.0° |
| C17 | C26 | C25 | H25 | 64.3° | 59.9° |
| C17 | C26 | C25 | H25A | 175.7° | 180.0° |
| C17 | C26 | H26 | H26A | 119.4° | 120.1° |
| H17 | C17 | C16 | C18 | 93.8° | 58.8° |
| H17 | C17 | C22 | H22 | 59.2° | 59.9° |
| H17 | C17 | C22 | H22A | 179.2° | 180.0° |
| H17 | C17 | C22 | C23 | 60.8° | 60.0° |
| H17 | C17 | C26 | C25 | 61.7° | 60.0° |
| H17 | C17 | C26 | H26 | 178.3° | 180.0° |
| H17 | C17 | C26 | H26A | 58.3° | 59.9° |
| C16 | C18 | N20 | O19 | 177.4° | 180.0° |
| C16 | C18 | N20 | C21 | 179.0° | 174.9° |
| C18 | C16 | C17 | C22 | 24.9° | 178.7° |
| C16 | C18 | N20 | H221 | 1.1° | 5.0° |
| C18 | N20 | C21 | H221 | 180.0° | 180.0° |
| C18 | N20 | C21 | H21 | 180.0° | 60.0° |
| C18 | N20 | C21 | H21A | 60.0° | 60.0° |
| C18 | N20 | C21 | H231 | 60.0° | 180.0° |
| O19 | C18 | N20 | C21 | 1.5° | 5.1° |
| O19 | C18 | N20 | H221 | 178.5° | 175.0° |
| N20 | C21 | H21 | H21A | 120.0° | 120.0° |
| N20 | C21 | H21 | H231 | 120.0° | 119.9° |
| N20 | C21 | H21A | H231 | 120.0° | 120.0° |
| H21 | C21 | H21A | H231 | 120.0° | 120.0° |
| H21 | C21 | N20 | H221 | 0.0° | 120.0° |
| H21A | C21 | N20 | H221 | 120.0° | 120.0° |
| C17 | C22 | H22 | H22A | 120.2° | 120.0° |
| C17 | C22 | H22 | C23 | 119.7° | 120.0° |
| C17 | C22 | H22A | C23 | 119.7° | 120.0° |
| C17 | C22 | C23 | C24 | 61.7° | 60.0° |
| C17 | C22 | C23 | H23 | 58.3° | 60.0° |
| C17 | C22 | C23 | H23A | 178.3° | 179.9° |
| C22 | C17 | C26 | C25 | 57.0° | 60.1° |
| C22 | C17 | C26 | H26 | 63.0° | 59.9° |
| C22 | C17 | C26 | H26A | 177.0° | 180.0° |
| H22 | C22 | H22A | C23 | 120.1° | 120.0° |
| H22 | C22 | C23 | C24 | 178.3° | 180.0° |
| H22 | C22 | C23 | H23 | 61.7° | 60.0° |
| H22 | C22 | C23 | H23A | 58.3° | 60.1° |
| H22A | C22 | C23 | C24 | 58.3° | 60.0° |
| H22A | C22 | C23 | H23 | 178.3° | 179.9° |
| H22A | C22 | C23 | H23A | 61.7° | 60.0° |
| C22 | C23 | C24 | H23 | 120.0° | 120.0° |
| C22 | C23 | C24 | H23A | 120.0° | 120.0° |
| C22 | C23 | H23 | H23A | 120.2° | 120.1° |
| C22 | C23 | C24 | C25 | 61.3° | 60.0° |
| C22 | C23 | C24 | H24 | 178.7° | 180.0° |
| C22 | C23 | C24 | H24A | 58.7° | 60.0° |
| C24 | C23 | H23 | H23A | 120.2° | 120.0° |
| C23 | C24 | C25 | H24 | 120.0° | 120.0° |
| C23 | C24 | C25 | H24A | 120.0° | 120.1° |
| C23 | C24 | H24 | H24A | 119.7° | 120.0° |
| C23 | C24 | C25 | C26 | 58.1° | 60.0° |
| C23 | C24 | C25 | H25 | 61.9° | 60.0° |
| C23 | C24 | C25 | H25A | 178.1° | 180.0° |
| H23 | C23 | C24 | C25 | 58.7° | 60.0° |
| H23 | C23 | C24 | H24 | 61.3° | 60.0° |
| H23 | C23 | C24 | H24A | 178.7° | 180.0° |
| H23A | C23 | C24 | C25 | 178.7° | 180.0° |
| H23A | C23 | C24 | H24 | 58.7° | 60.0° |
| H23A | C23 | C24 | H24A | 61.3° | 59.9° |
| C25 | C24 | H24 | H24A | 119.7° | 120.0° |
| C24 | C25 | C26 | H25 | 120.0° | 120.0° |
| C24 | C25 | C26 | H25A | 120.0° | 120.0° |
| C24 | C25 | H25 | H25A | 119.8° | 120.0° |
| C24 | C25 | C26 | H26 | 64.3° | 60.1° |
| C24 | C25 | C26 | H26A | 175.7° | 180.0° |
| H24 | C24 | C25 | C26 | 178.1° | 180.0° |
| H24 | C24 | C25 | H25 | 58.1° | 60.0° |
| H24 | C24 | C25 | H25A | 61.9° | 60.0° |
| H24A | C24 | C25 | C26 | 62.0° | 60.0° |
| H24A | C24 | C25 | H25 | 178.0° | 180.0° |
| H24A | C24 | C25 | H25A | 58.0° | 59.9° |
| C26 | C25 | H25 | H25A | 119.8° | 120.0° |
| C25 | C26 | H26 | H26A | 119.5° | 119.9° |
| H25 | C25 | C26 | H26 | 175.7° | 180.0° |
| H25 | C25 | C26 | H26A | 55.7° | 60.1° |
| H25A | C25 | C26 | H26 | 55.7° | 59.9° |
| H25A | C25 | C26 | H26A | 64.3° | 60.0° |
| H221 | N20 | C21 | H231 | 120.0° | 0.0° |
