74O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C18 | sing | 1.51Å | 1.49Å | |
| C18 | C16 | sing | 1.53Å | 1.51Å | |
| C18 | C17 | sing | 1.53Å | 1.50Å | |
| C18 | C15 | sing | 1.51Å | 1.53Å | |
| C16 | C17 | sing | 1.53Å | 1.50Å | |
| C15 | N23 | doub | 1.31Å | 1.32Å | Aromatic |
| C15 | N26 | sing | 1.35Å | 1.36Å | Aromatic |
| N25 | C8 | sing | 1.35Å | 1.37Å | Aromatic |
| N25 | N21 | sing | 1.40Å | 1.34Å | Aromatic |
| N23 | C14 | sing | 1.34Å | 1.37Å | Aromatic |
| C8 | C9 | doub | 1.37Å | 1.38Å | Aromatic |
| C19 | N26 | sing | 1.47Å | 1.45Å | |
| N26 | N24 | sing | 1.40Å | 1.34Å | Aromatic |
| N21 | C6 | doub | 1.31Å | 1.34Å | Aromatic |
| C14 | N24 | doub | 1.32Å | 1.34Å | Aromatic |
| C14 | C11 | sing | 1.48Å | 1.44Å | |
| C9 | C6 | sing | 1.41Å | 1.42Å | Aromatic |
| C9 | C12 | sing | 1.48Å | 1.45Å | |
| N22 | C11 | doub | 1.33Å | 1.34Å | Aromatic |
| N22 | C12 | sing | 1.33Å | 1.34Å | Aromatic |
| C11 | C7 | sing | 1.39Å | 1.37Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.38Å | Aromatic |
| C7 | N20 | doub | 1.32Å | 1.33Å | Aromatic |
| C13 | N20 | sing | 1.33Å | 1.34Å | Aromatic |
| C13 | N27 | sing | 1.39Å | 1.40Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| N25 | H11 | sing | 0.97Å | 1.00Å | |
| C4 | H12 | sing | 1.08Å | 1.08Å | |
| C5 | H13 | sing | 1.08Å | 1.08Å | |
| C6 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| N27 | H17 | sing | 0.97Å | 1.00Å | |
| N27 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C1 | C2 | 118.9° | 120.0° |
| C1 | C3 | C5 | 120.2° | 120.0° |
| C3 | C1 | H1 | 120.6° | 120.0° |
| C1 | C3 | H3 | 119.9° | 120.0° |
| C1 | C2 | C4 | 120.1° | 120.0° |
| C2 | C1 | H1 | 120.5° | 120.0° |
| C1 | C2 | H2 | 119.9° | 120.0° |
| C3 | C5 | C10 | 122.0° | 120.0° |
| C5 | C3 | H3 | 119.9° | 120.0° |
| C3 | C5 | H13 | 119.0° | 120.0° |
| C2 | C4 | C10 | 122.4° | 120.0° |
| C4 | C2 | H2 | 119.9° | 120.0° |
| C2 | C4 | H12 | 118.8° | 120.0° |
| C5 | C10 | C4 | 116.3° | 120.0° |
| C5 | C10 | C18 | 122.8° | 119.9° |
| C10 | C5 | H13 | 119.0° | 120.0° |
| C4 | C10 | C18 | 120.9° | 120.0° |
| C10 | C4 | H12 | 118.8° | 120.0° |
| C10 | C18 | C16 | 117.8° | 117.5° |
| C10 | C18 | C17 | 122.6° | 117.5° |
| C10 | C18 | C15 | 114.5° | 115.5° |
| C16 | C18 | C17 | 59.7° | 60.0° |
| C16 | C18 | C15 | 117.9° | 117.5° |
| C18 | C16 | C17 | 60.1° | 60.0° |
| C18 | C16 | H6 | 120.0° | 117.5° |
| C18 | C16 | H7 | 120.0° | 117.5° |
| C17 | C18 | C15 | 113.6° | 117.5° |
| C18 | C17 | C16 | 60.2° | 60.0° |
| C18 | C17 | H15 | 119.9° | 117.5° |
| C18 | C17 | H16 | 120.0° | 117.5° |
| C18 | C15 | N23 | 123.4° | 125.9° |
| C18 | C15 | N26 | 127.6° | 125.8° |
| C17 | C16 | H6 | 120.0° | 117.5° |
| C17 | C16 | H7 | 120.0° | 117.5° |
| C16 | C17 | H15 | 120.0° | 117.4° |
| C16 | C17 | H16 | 120.0° | 117.5° |
| N23 | C15 | N26 | 109.0° | 108.3° |
| C15 | N23 | C14 | 103.5° | 109.8° |
| C15 | N26 | C19 | 129.2° | 126.7° |
| C15 | N26 | N24 | 111.3° | 106.5° |
| C8 | N25 | N21 | 113.9° | 108.3° |
| N25 | C8 | C9 | 106.0° | 107.6° |
| N25 | C8 | H5 | 127.0° | 126.2° |
| C8 | N25 | H11 | 123.1° | 125.9° |
| N25 | N21 | C6 | 103.4° | 108.5° |
| N21 | N25 | H11 | 123.0° | 125.9° |
| N23 | C14 | N24 | 114.6° | 108.7° |
| N23 | C14 | C11 | 120.3° | 125.6° |
| C8 | C9 | C6 | 104.1° | 107.5° |
| C8 | C9 | C12 | 123.5° | 126.2° |
| C9 | C8 | H5 | 127.0° | 126.2° |
| C19 | N26 | N24 | 119.4° | 126.7° |
| N26 | C19 | H8 | 109.5° | 109.4° |
| N26 | C19 | H9 | 109.5° | 109.4° |
| N26 | C19 | H10 | 109.4° | 109.5° |
| N26 | N24 | C14 | 101.6° | 106.7° |
| N21 | C6 | C9 | 112.6° | 108.1° |
| N21 | C6 | H14 | 123.7° | 125.9° |
| N24 | C14 | C11 | 125.1° | 125.7° |
| C14 | C11 | N22 | 116.9° | 119.9° |
| C14 | C11 | C7 | 121.0° | 120.0° |
| C6 | C9 | C12 | 132.4° | 126.3° |
| C9 | C6 | H14 | 123.7° | 125.9° |
| C9 | C12 | N22 | 114.3° | 120.1° |
| C9 | C12 | C13 | 123.4° | 120.1° |
| C11 | N22 | C12 | 116.0° | 119.9° |
| N22 | C11 | C7 | 122.1° | 120.1° |
| N22 | C12 | C13 | 122.2° | 119.8° |
| C11 | C7 | N20 | 122.1° | 120.2° |
| C11 | C7 | H4 | 119.0° | 119.9° |
| C12 | C13 | N20 | 121.2° | 119.9° |
| C12 | C13 | N27 | 121.1° | 120.1° |
| C7 | N20 | C13 | 116.4° | 120.1° |
| N20 | C7 | H4 | 119.0° | 119.9° |
| N20 | C13 | N27 | 117.7° | 120.1° |
| C13 | N27 | H17 | 109.5° | 120.0° |
| C13 | N27 | H18 | 109.5° | 120.0° |
| H6 | C16 | H7 | 109.4° | 115.6° |
| H8 | C19 | H9 | 109.5° | 109.4° |
| H8 | C19 | H10 | 109.5° | 109.5° |
| H9 | C19 | H10 | 109.5° | 109.5° |
| H15 | C17 | H16 | 109.5° | 115.6° |
| H17 | N27 | H18 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C1 | C2 | H1 | 180.0° | 179.7° |
| C1 | C3 | C5 | H3 | 180.0° | 180.0° |
| C3 | C1 | C2 | C4 | 0.6° | 0.0° |
| C1 | C3 | C5 | C10 | 0.1° | 0.1° |
| C3 | C1 | C2 | H2 | 179.4° | 180.0° |
| C1 | C3 | C5 | H13 | 179.9° | 179.9° |
| C2 | C1 | C3 | C5 | 0.5° | 0.0° |
| C1 | C2 | C4 | H2 | 180.0° | 180.0° |
| C1 | C2 | C4 | C10 | 0.0° | 0.0° |
| C2 | C1 | C3 | H3 | 179.5° | 180.0° |
| C1 | C2 | C4 | H12 | 180.0° | 179.9° |
| C3 | C5 | C10 | H13 | 180.0° | 179.9° |
| C3 | C5 | C10 | C4 | 0.7° | 0.1° |
| C3 | C5 | C10 | C18 | 179.8° | 180.0° |
| C5 | C3 | C1 | H1 | 179.5° | 179.7° |
| C2 | C4 | C10 | C5 | 0.6° | 0.0° |
| C2 | C4 | C10 | H12 | 180.0° | 179.9° |
| C2 | C4 | C10 | C18 | 179.8° | 180.0° |
| C4 | C2 | C1 | H1 | 179.4° | 179.7° |
| C5 | C10 | C4 | C18 | 179.2° | 180.0° |
| C5 | C10 | C18 | C16 | 42.6° | 4.6° |
| C5 | C10 | C18 | C17 | 27.6° | 64.1° |
| C5 | C10 | C18 | C15 | 172.0° | 150.2° |
| C10 | C5 | C3 | H3 | 179.9° | 180.0° |
| C5 | C10 | C4 | H12 | 179.4° | 179.9° |
| C4 | C10 | C18 | C16 | 138.3° | 175.5° |
| C4 | C10 | C18 | C17 | 151.5° | 115.8° |
| C4 | C10 | C18 | C15 | 7.1° | 29.8° |
| C10 | C4 | C2 | H2 | 180.0° | 180.0° |
| C4 | C10 | C5 | H13 | 179.3° | 179.9° |
| C10 | C18 | C16 | C17 | 113.4° | 107.5° |
| C10 | C18 | C16 | C15 | 144.2° | 145.0° |
| C10 | C18 | C17 | C15 | 144.7° | 144.9° |
| C10 | C18 | C15 | N23 | 100.9° | 113.9° |
| C10 | C18 | C15 | N26 | 79.3° | 65.7° |
| C10 | C18 | C16 | H6 | 137.1° | 0.0° |
| C10 | C18 | C16 | H7 | 3.9° | 145.0° |
| C18 | C10 | C4 | H12 | 0.2° | 0.1° |
| C18 | C10 | C5 | H13 | 0.1° | 0.1° |
| C10 | C18 | C17 | H15 | 4.0° | 145.0° |
| C10 | C18 | C17 | H16 | 144.9° | 0.1° |
| C16 | C18 | C17 | C15 | 109.7° | 107.5° |
| C18 | C16 | C17 | H6 | 109.5° | 107.5° |
| C18 | C16 | C17 | H7 | 109.5° | 107.5° |
| C16 | C18 | C15 | N23 | 44.4° | 100.4° |
| C16 | C18 | C15 | N26 | 135.3° | 80.0° |
| C18 | C16 | H6 | H7 | 144.7° | 145.7° |
| C16 | C18 | C17 | H15 | 109.5° | 107.4° |
| C16 | C18 | C17 | H16 | 109.5° | 107.5° |
| C17 | C18 | C15 | N23 | 111.4° | 31.7° |
| C17 | C18 | C15 | N26 | 68.3° | 148.6° |
| C18 | C17 | H15 | H16 | 144.6° | 145.8° |
| C18 | C15 | N23 | N26 | 179.8° | 179.7° |
| C18 | C15 | N23 | C14 | 178.7° | 180.0° |
| C18 | C15 | N26 | C19 | 1.9° | 0.3° |
| C18 | C15 | N26 | N24 | 178.8° | 179.9° |
| C15 | C18 | C16 | H6 | 7.1° | 145.0° |
| C15 | C18 | C16 | H7 | 148.1° | 0.0° |
| C15 | C18 | C17 | H15 | 140.8° | 0.1° |
| C15 | C18 | C17 | H16 | 0.2° | 145.0° |
| C17 | C16 | H6 | H7 | 144.7° | 145.7° |
| C16 | C17 | H15 | H16 | 144.7° | 145.6° |
| N23 | C15 | N26 | C19 | 178.3° | 180.0° |
| N23 | C15 | N26 | N24 | 1.4° | 0.4° |
| C15 | N23 | C14 | N24 | 1.2° | 0.1° |
| C15 | N23 | C14 | C11 | 175.2° | 179.7° |
| N26 | C15 | N23 | C14 | 1.5° | 0.3° |
| C15 | N26 | C19 | N24 | 176.7° | 179.6° |
| C15 | N26 | N24 | C14 | 0.7° | 0.4° |
| C15 | N26 | C19 | H8 | 176.6° | 94.9° |
| C15 | N26 | C19 | H9 | 63.3° | 145.1° |
| C15 | N26 | C19 | H10 | 56.7° | 25.1° |
| C8 | N25 | N21 | H11 | 180.0° | 179.9° |
| N25 | C8 | C9 | H5 | 180.0° | 179.6° |
| C8 | N25 | N21 | C6 | 0.9° | 0.2° |
| N25 | C8 | C9 | C6 | 1.0° | 0.3° |
| N25 | C8 | C9 | C12 | 179.2° | 179.7° |
| N21 | N25 | C8 | C9 | 1.3° | 0.1° |
| N25 | N21 | C6 | C9 | 0.2° | 0.4° |
| N21 | N25 | C8 | H5 | 178.7° | 179.7° |
| N25 | N21 | C6 | H14 | 179.7° | 180.0° |
| N23 | C14 | N24 | N26 | 0.3° | 0.2° |
| N23 | C14 | N24 | C11 | 176.2° | 179.8° |
| N23 | C14 | C11 | N22 | 5.6° | 179.7° |
| N23 | C14 | C11 | C7 | 172.0° | 0.2° |
| C8 | C9 | C6 | N21 | 0.5° | 0.5° |
| C8 | C9 | C6 | C12 | 177.9° | 180.0° |
| C8 | C9 | C12 | N22 | 4.2° | 34.4° |
| C8 | C9 | C12 | C13 | 172.0° | 145.0° |
| C9 | C8 | N25 | H11 | 178.7° | 180.0° |
| C8 | C9 | C6 | H14 | 179.5° | 180.0° |
| C19 | N26 | N24 | C14 | 177.9° | 180.0° |
| N26 | C19 | H8 | H9 | 120.0° | 119.9° |
| N26 | C19 | H8 | H10 | 120.0° | 120.0° |
| N26 | C19 | H9 | H10 | 120.0° | 120.1° |
| N26 | N24 | C14 | C11 | 175.8° | 180.0° |
| N24 | N26 | C19 | H8 | 0.0° | 84.6° |
| N24 | N26 | C19 | H9 | 120.0° | 35.3° |
| N24 | N26 | C19 | H10 | 120.0° | 155.4° |
| N21 | C6 | C9 | H14 | 180.0° | 179.6° |
| N21 | C6 | C9 | C12 | 178.4° | 179.6° |
| C6 | N21 | N25 | H11 | 179.0° | 179.7° |
| N24 | C14 | C11 | N22 | 178.5° | 0.1° |
| N24 | C14 | C11 | C7 | 4.0° | 180.0° |
| C14 | C11 | N22 | C7 | 177.5° | 179.9° |
| C14 | C11 | N22 | C12 | 177.5° | 180.0° |
| C14 | C11 | C7 | N20 | 177.3° | 179.9° |
| C14 | C11 | C7 | H4 | 2.7° | 0.2° |
| C6 | C9 | C12 | N22 | 178.2° | 145.5° |
| C6 | C9 | C12 | C13 | 5.5° | 35.0° |
| C6 | C9 | C8 | H5 | 179.0° | 180.0° |
| C9 | C12 | N22 | C11 | 177.3° | 179.7° |
| C9 | C12 | N22 | C13 | 176.3° | 179.5° |
| C9 | C12 | C13 | N20 | 177.9° | 180.0° |
| C9 | C12 | C13 | N27 | 3.4° | 0.0° |
| C12 | C9 | C8 | H5 | 0.9° | 0.1° |
| C12 | C9 | C6 | H14 | 1.6° | 0.0° |
| C11 | N22 | C12 | C13 | 1.0° | 0.2° |
| N22 | C11 | C7 | N20 | 0.2° | 0.0° |
| N22 | C11 | C7 | H4 | 179.8° | 179.7° |
| C12 | N22 | C11 | C7 | 0.0° | 0.0° |
| N22 | C12 | C13 | N20 | 1.9° | 0.5° |
| N22 | C12 | C13 | N27 | 179.4° | 179.5° |
| C11 | C7 | N20 | H4 | 180.0° | 179.7° |
| C11 | C7 | N20 | C13 | 0.7° | 0.3° |
| C12 | C13 | N20 | C7 | 1.7° | 0.6° |
| C12 | C13 | N20 | N27 | 178.7° | 180.0° |
| C12 | C13 | N27 | H17 | 178.7° | 0.0° |
| C12 | C13 | N27 | H18 | 61.3° | 180.0° |
| C7 | N20 | C13 | N27 | 179.6° | 179.4° |
| C13 | N20 | C7 | H4 | 179.3° | 180.0° |
| N20 | C13 | N27 | H17 | 0.0° | 180.0° |
| N20 | C13 | N27 | H18 | 120.0° | 0.0° |
| C13 | N27 | H17 | H18 | 120.0° | 180.0° |
| H1 | C1 | C2 | H2 | 0.6° | 0.3° |
| H1 | C1 | C3 | H3 | 0.5° | 0.3° |
| H2 | C2 | C4 | H12 | 0.1° | 0.1° |
| H3 | C3 | C5 | H13 | 0.1° | 0.1° |
| H5 | C8 | N25 | H11 | 1.3° | 0.4° |
| H6 | C16 | C17 | H15 | 141.0° | 145.0° |
| H6 | C16 | C17 | H16 | 0.0° | 0.0° |
| H7 | C16 | C17 | H15 | 0.0° | 0.0° |
| H7 | C16 | C17 | H16 | 141.0° | 145.0° |
| H8 | C19 | H9 | H10 | 120.0° | 120.0° |
