80A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | O15 | sing | 1.36Å | 1.37Å | |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | C6 | sing | 1.51Å | 1.50Å | |
| C9 | C7 | sing | 1.51Å | 1.51Å | |
| O8 | C7 | sing | 1.43Å | 1.44Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| O8 | HO8 | sing | 0.97Å | 0.95Å | |
| C14 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | N12 | doub | 1.32Å | 1.33Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| N12 | C11 | sing | 1.32Å | 1.34Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | O15 | sing | 1.43Å | 1.40Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| N23 | C17 | sing | 1.47Å | 1.46Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C22 | N23 | sing | 1.48Å | 1.46Å | |
| N23 | C19 | sing | 1.47Å | 1.44Å | |
| C20 | C19 | sing | 1.54Å | 1.54Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C21 | C20 | sing | 1.55Å | 1.51Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C21 | C22 | sing | 1.55Å | 1.53Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 122.8° | 120.1° |
| C6 | C1 | H1 | 118.6° | 119.9° |
| C1 | C6 | C5 | 119.5° | 120.1° |
| C1 | C6 | C7 | 121.5° | 120.0° |
| C2 | C1 | H1 | 118.6° | 120.0° |
| C1 | C2 | C3 | 117.0° | 120.0° |
| C1 | C2 | H2 | 121.5° | 120.0° |
| C3 | C2 | H2 | 121.5° | 120.0° |
| C2 | C3 | C4 | 119.8° | 119.8° |
| C2 | C3 | O15 | 123.4° | 120.1° |
| C4 | C3 | O15 | 116.8° | 120.1° |
| C3 | C4 | C5 | 122.7° | 119.9° |
| C3 | C4 | H4 | 118.7° | 120.0° |
| C3 | O15 | C16 | 120.7° | 117.0° |
| C5 | C4 | H4 | 118.6° | 120.1° |
| C4 | C5 | C6 | 118.1° | 120.1° |
| C4 | C5 | H5 | 120.9° | 119.9° |
| C6 | C5 | H5 | 120.9° | 120.0° |
| C5 | C6 | C7 | 118.9° | 120.0° |
| C6 | C7 | C9 | 122.3° | 109.5° |
| C6 | C7 | O8 | 104.6° | 109.5° |
| C6 | C7 | H7 | 104.3° | 109.5° |
| C9 | C7 | O8 | 110.1° | 109.5° |
| C9 | C7 | H7 | 98.1° | 109.5° |
| C7 | C9 | C14 | 119.5° | 120.8° |
| C7 | C9 | C10 | 122.7° | 120.8° |
| O8 | C7 | H7 | 118.0° | 109.5° |
| C7 | O8 | HO8 | 109.5° | 114.0° |
| C14 | C9 | C10 | 117.7° | 118.4° |
| C9 | C14 | C13 | 122.2° | 119.2° |
| C9 | C14 | H14 | 118.9° | 120.4° |
| C9 | C10 | C11 | 118.2° | 119.2° |
| C9 | C10 | H10 | 120.9° | 120.4° |
| C13 | C14 | H14 | 118.9° | 120.4° |
| C14 | C13 | N12 | 118.2° | 120.8° |
| C14 | C13 | H13 | 120.9° | 119.7° |
| N12 | C13 | H13 | 120.9° | 119.6° |
| C13 | N12 | C11 | 122.2° | 121.7° |
| N12 | C11 | C10 | 121.4° | 120.8° |
| N12 | C11 | H11 | 119.3° | 119.6° |
| C10 | C11 | H11 | 119.3° | 119.7° |
| C11 | C10 | H10 | 120.9° | 120.4° |
| O15 | C16 | C17 | 111.6° | 109.5° |
| O15 | C16 | H16 | 108.8° | 109.5° |
| O15 | C16 | H16A | 108.3° | 109.5° |
| C17 | C16 | H16 | 108.8° | 109.4° |
| C17 | C16 | H16A | 108.3° | 109.4° |
| C16 | C17 | N23 | 102.9° | 109.5° |
| C16 | C17 | H17 | 111.7° | 109.5° |
| C16 | C17 | H17A | 113.1° | 109.5° |
| H16 | C16 | H16A | 111.1° | 109.5° |
| N23 | C17 | H17 | 111.7° | 109.4° |
| N23 | C17 | H17A | 113.1° | 109.4° |
| C17 | N23 | C22 | 124.3° | 111.0° |
| C17 | N23 | C19 | 120.3° | 111.0° |
| H17 | C17 | H17A | 104.5° | 109.5° |
| C22 | N23 | C19 | 115.4° | 108.5° |
| N23 | C22 | C21 | 104.2° | 104.8° |
| N23 | C22 | H22 | 111.2° | 110.4° |
| N23 | C22 | H22A | 112.4° | 110.4° |
| N23 | C19 | C20 | 102.8° | 107.3° |
| N23 | C19 | H19 | 111.7° | 109.8° |
| N23 | C19 | H19A | 113.2° | 109.9° |
| C20 | C19 | H19 | 111.8° | 109.8° |
| C20 | C19 | H19A | 113.2° | 110.1° |
| C19 | C20 | C21 | 109.2° | 103.0° |
| C19 | C20 | H20 | 109.5° | 110.8° |
| C19 | C20 | H20A | 109.6° | 110.7° |
| H19 | C19 | H19A | 104.4° | 109.9° |
| C21 | C20 | H20 | 109.6° | 110.7° |
| C21 | C20 | H20A | 109.6° | 110.8° |
| C20 | C21 | C22 | 105.3° | 101.6° |
| C20 | C21 | H21 | 110.8° | 111.0° |
| C20 | C21 | H21A | 111.8° | 111.0° |
| H20 | C20 | H20A | 109.3° | 110.6° |
| C22 | C21 | H21 | 110.9° | 111.0° |
| C22 | C21 | H21A | 111.8° | 111.0° |
| C21 | C22 | H22 | 111.3° | 110.4° |
| C21 | C22 | H22A | 112.4° | 110.3° |
| H21 | C21 | H21A | 106.3° | 110.9° |
| H22 | C22 | H22A | 105.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | H1 | 180.0° | 179.6° |
| C6 | C1 | C2 | C3 | 1.7° | 0.1° |
| C6 | C1 | C2 | H2 | 178.3° | 179.9° |
| C1 | C6 | C5 | C4 | 2.0° | 0.0° |
| C1 | C6 | C5 | C7 | 175.8° | 180.0° |
| C1 | C6 | C5 | H5 | 178.0° | 180.0° |
| C1 | C6 | C7 | C9 | 109.0° | 95.0° |
| C1 | C6 | C7 | O8 | 16.9° | 145.0° |
| C1 | C6 | C7 | H7 | 141.5° | 25.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.0° | 0.1° |
| C1 | C2 | C3 | O15 | 178.9° | 179.9° |
| C2 | C1 | C6 | C5 | 2.7° | 0.1° |
| C2 | C1 | C6 | C7 | 178.5° | 179.9° |
| H1 | C1 | C2 | C3 | 178.3° | 179.7° |
| H1 | C1 | C2 | H2 | 1.7° | 0.5° |
| H1 | C1 | C6 | C5 | 177.3° | 179.7° |
| H1 | C1 | C6 | C7 | 1.5° | 0.3° |
| C2 | C3 | C4 | O15 | 179.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.7° | 0.0° |
| C2 | C3 | C4 | H4 | 179.3° | 180.0° |
| C2 | C3 | O15 | C16 | 31.5° | 180.0° |
| H2 | C2 | C3 | C4 | 180.0° | 179.9° |
| H2 | C2 | C3 | O15 | 1.1° | 0.1° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.0° |
| C3 | C4 | C5 | H5 | 179.7° | 180.0° |
| C4 | C3 | O15 | C16 | 149.6° | 0.1° |
| O15 | C3 | C4 | C5 | 179.6° | 180.0° |
| O15 | C3 | C4 | H4 | 0.4° | 0.0° |
| C3 | O15 | C16 | C17 | 149.4° | 180.0° |
| C3 | O15 | C16 | H16 | 29.4° | 60.0° |
| C3 | O15 | C16 | H16A | 91.5° | 60.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 177.8° | 180.0° |
| H4 | C4 | C5 | C6 | 179.6° | 180.0° |
| H4 | C4 | C5 | H5 | 0.3° | 0.0° |
| C5 | C6 | C7 | C9 | 75.3° | 85.0° |
| C5 | C6 | C7 | O8 | 158.9° | 35.0° |
| C5 | C6 | C7 | H7 | 34.2° | 155.0° |
| H5 | C5 | C6 | C7 | 2.2° | 0.0° |
| C6 | C7 | C9 | O8 | 123.4° | 120.0° |
| C6 | C7 | C9 | H7 | 112.7° | 120.0° |
| C6 | C7 | O8 | H7 | 115.4° | 120.0° |
| C6 | C7 | O8 | HO8 | 115.8° | 60.0° |
| C6 | C7 | C9 | C14 | 140.2° | 79.8° |
| C6 | C7 | C9 | C10 | 43.7° | 100.0° |
| C9 | C7 | O8 | H7 | 111.4° | 120.0° |
| C9 | C7 | O8 | HO8 | 17.3° | 60.0° |
| C7 | C9 | C14 | C10 | 176.3° | 179.8° |
| C7 | C9 | C14 | C13 | 179.1° | 180.0° |
| C7 | C9 | C14 | H14 | 0.9° | 0.0° |
| C7 | C9 | C10 | C11 | 178.6° | 179.7° |
| C7 | C9 | C10 | H10 | 1.4° | 0.0° |
| O8 | C7 | C9 | C14 | 16.8° | 40.2° |
| O8 | C7 | C9 | C10 | 167.1° | 140.0° |
| H7 | C7 | O8 | HO8 | 128.8° | 180.0° |
| H7 | C7 | C9 | C14 | 107.0° | 160.2° |
| H7 | C7 | C9 | C10 | 69.0° | 20.0° |
| C9 | C14 | C13 | H14 | 180.0° | 180.0° |
| C9 | C14 | C13 | N12 | 1.9° | 0.1° |
| C9 | C14 | C13 | H13 | 178.1° | 180.0° |
| C14 | C9 | C10 | C11 | 2.4° | 0.5° |
| C14 | C9 | C10 | H10 | 177.6° | 179.8° |
| C10 | C9 | C14 | C13 | 2.8° | 0.2° |
| C10 | C9 | C14 | H14 | 177.2° | 179.7° |
| C9 | C10 | C11 | N12 | 1.4° | 0.6° |
| C9 | C10 | C11 | H10 | 180.0° | 179.7° |
| C9 | C10 | C11 | H11 | 178.6° | 179.7° |
| C14 | C13 | N12 | H13 | 180.0° | 180.0° |
| C14 | C13 | N12 | C11 | 0.7° | 0.0° |
| H14 | C14 | C13 | N12 | 178.1° | 180.0° |
| H14 | C14 | C13 | H13 | 1.9° | 0.0° |
| C13 | N12 | C11 | C10 | 0.4° | 0.3° |
| C13 | N12 | C11 | H11 | 179.6° | 180.0° |
| H13 | C13 | N12 | C11 | 179.3° | 180.0° |
| N12 | C11 | C10 | H11 | 180.0° | 179.8° |
| N12 | C11 | C10 | H10 | 178.7° | 179.7° |
| H11 | C11 | C10 | H10 | 1.3° | 0.0° |
| O15 | C16 | C17 | H16 | 120.0° | 120.0° |
| O15 | C16 | C17 | H16A | 119.1° | 120.0° |
| O15 | C16 | H16 | H16A | 119.2° | 120.1° |
| O15 | C16 | C17 | N23 | 155.9° | 65.0° |
| O15 | C16 | C17 | H17 | 84.1° | 175.0° |
| O15 | C16 | C17 | H17A | 33.5° | 54.9° |
| C17 | C16 | H16 | H16A | 119.1° | 120.0° |
| C16 | C17 | N23 | H17 | 120.0° | 120.1° |
| C16 | C17 | N23 | H17A | 122.4° | 120.0° |
| C16 | C17 | H17 | H17A | 122.7° | 120.0° |
| C16 | C17 | N23 | C22 | 69.4° | 69.1° |
| C16 | C17 | N23 | C19 | 110.7° | 170.0° |
| H16 | C16 | C17 | N23 | 35.9° | 55.0° |
| H16 | C16 | C17 | H17 | 155.9° | 65.0° |
| H16 | C16 | C17 | H17A | 86.5° | 175.0° |
| H16A | C16 | C17 | N23 | 85.0° | 175.0° |
| H16A | C16 | C17 | H17 | 35.0° | 55.0° |
| H16A | C16 | C17 | H17A | 152.6° | 65.1° |
| N23 | C17 | H17 | H17A | 122.6° | 119.9° |
| C17 | N23 | C22 | C19 | 180.0° | 122.3° |
| C17 | N23 | C19 | C20 | 174.3° | 123.3° |
| C17 | N23 | C19 | H19 | 65.7° | 117.3° |
| C17 | N23 | C19 | H19A | 51.9° | 3.7° |
| C17 | N23 | C22 | C21 | 165.2° | 146.4° |
| C17 | N23 | C22 | H22 | 45.2° | 27.5° |
| C17 | N23 | C22 | H22A | 72.9° | 94.8° |
| H17 | C17 | N23 | C22 | 170.6° | 170.8° |
| H17 | C17 | N23 | C19 | 9.3° | 50.0° |
| H17A | C17 | N23 | C22 | 53.0° | 50.8° |
| H17A | C17 | N23 | C19 | 126.9° | 70.0° |
| C22 | N23 | C19 | C20 | 5.7° | 1.0° |
| C22 | N23 | C19 | H19 | 114.3° | 120.4° |
| C22 | N23 | C19 | H19A | 128.1° | 118.6° |
| N23 | C22 | C21 | C20 | 17.2° | 37.1° |
| N23 | C22 | C21 | H22 | 120.0° | 118.9° |
| N23 | C22 | C21 | H22A | 122.0° | 118.8° |
| N23 | C22 | C21 | H21 | 137.1° | 81.0° |
| N23 | C22 | C21 | H21A | 104.4° | 155.1° |
| N23 | C22 | H22 | H22A | 122.1° | 122.3° |
| N23 | C19 | C20 | H19 | 120.0° | 119.4° |
| N23 | C19 | C20 | H19A | 122.4° | 119.6° |
| N23 | C19 | H19 | H19A | 122.7° | 121.0° |
| N23 | C19 | C20 | C21 | 6.1° | 22.2° |
| N23 | C19 | C20 | H20 | 113.9° | 140.7° |
| N23 | C19 | C20 | H20A | 126.2° | 96.2° |
| C19 | N23 | C22 | C21 | 14.8° | 24.1° |
| C19 | N23 | C22 | H22 | 134.8° | 94.7° |
| C19 | N23 | C22 | H22A | 107.2° | 142.9° |
| C20 | C19 | H19 | H19A | 122.7° | 121.2° |
| C19 | C20 | C21 | H20 | 120.0° | 118.5° |
| C19 | C20 | C21 | H20A | 120.1° | 118.4° |
| C19 | C20 | H20 | H20A | 120.1° | 123.1° |
| C19 | C20 | C21 | C22 | 14.7° | 35.6° |
| C19 | C20 | C21 | H21 | 134.7° | 82.5° |
| C19 | C20 | C21 | H21A | 106.9° | 153.7° |
| H19 | C19 | C20 | C21 | 126.1° | 97.1° |
| H19 | C19 | C20 | H20 | 6.1° | 21.3° |
| H19 | C19 | C20 | H20A | 113.8° | 144.4° |
| H19A | C19 | C20 | C21 | 116.3° | 141.8° |
| H19A | C19 | C20 | H20 | 123.7° | 99.8° |
| H19A | C19 | C20 | H20A | 3.8° | 23.3° |
| C21 | C20 | H20 | H20A | 120.1° | 123.2° |
| C20 | C21 | C22 | H21 | 120.0° | 118.1° |
| C20 | C21 | C22 | H21A | 121.6° | 118.1° |
| C20 | C21 | H21 | H21A | 121.7° | 123.9° |
| C20 | C21 | C22 | H22 | 137.1° | 81.8° |
| C20 | C21 | C22 | H22A | 104.8° | 155.9° |
| H20 | C20 | C21 | C22 | 105.3° | 154.1° |
| H20 | C20 | C21 | H21 | 14.7° | 36.0° |
| H20 | C20 | C21 | H21A | 133.1° | 87.9° |
| H20A | C20 | C21 | C22 | 134.8° | 82.8° |
| H20A | C20 | C21 | H21 | 105.2° | 159.1° |
| H20A | C20 | C21 | H21A | 13.2° | 35.3° |
| C22 | C21 | H21 | H21A | 121.7° | 123.9° |
| C21 | C22 | H22 | H22A | 122.1° | 122.2° |
| H21 | C21 | C22 | H22 | 102.9° | 160.1° |
| H21 | C21 | C22 | H22A | 15.2° | 37.8° |
| H21A | C21 | C22 | H22 | 15.6° | 36.3° |
| H21A | C21 | C22 | H22A | 133.6° | 86.0° |
