74K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C2 | sing | 1.51Å | 1.52Å | |
| O30 | C28 | doub | 1.21Å | 1.22Å | |
| N29 | C28 | sing | 1.35Å | 1.35Å | |
| C28 | N25 | sing | 1.35Å | 1.37Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C2 | C14 | sing | 1.51Å | 1.51Å | |
| C3 | C1 | sing | 1.53Å | 1.53Å | |
| N25 | C24 | sing | 1.36Å | 1.37Å | Aromatic |
| N25 | N26 | sing | 1.40Å | 1.40Å | Aromatic |
| C24 | C11 | doub | 1.36Å | 1.37Å | Aromatic |
| C14 | N13 | doub | 1.31Å | 1.30Å | Aromatic |
| C14 | N15 | sing | 1.35Å | 1.36Å | Aromatic |
| N13 | C12 | sing | 1.34Å | 1.34Å | Aromatic |
| N26 | C27 | doub | 1.30Å | 1.31Å | Aromatic |
| N15 | C17 | sing | 1.47Å | 1.47Å | |
| N15 | N16 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C27 | sing | 1.41Å | 1.41Å | Aromatic |
| C11 | C8 | sing | 1.48Å | 1.50Å | |
| C12 | N16 | doub | 1.32Å | 1.32Å | Aromatic |
| C12 | C4 | sing | 1.48Å | 1.49Å | |
| N9 | C4 | doub | 1.33Å | 1.34Å | Aromatic |
| N9 | C8 | sing | 1.33Å | 1.33Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | doub | 1.41Å | 1.42Å | Aromatic |
| C7 | N6 | sing | 1.33Å | 1.33Å | Aromatic |
| C7 | N10 | sing | 1.39Å | 1.37Å | |
| C5 | N6 | doub | 1.32Å | 1.32Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C19 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| C22 | H8 | sing | 1.08Å | 1.08Å | |
| C24 | H9 | sing | 1.08Å | 1.08Å | |
| C27 | H10 | sing | 1.08Å | 1.08Å | |
| N29 | H11 | sing | 0.97Å | 1.00Å | |
| N29 | H12 | sing | 0.97Å | 1.00Å | |
| C5 | H13 | sing | 1.08Å | 1.08Å | |
| N10 | H14 | sing | 0.97Å | 1.00Å | |
| N10 | H15 | sing | 0.97Å | 1.00Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C21 | C20 | 119.9° | 120.0° |
| C21 | C22 | C23 | 120.0° | 120.0° |
| C22 | C21 | H7 | 120.1° | 120.0° |
| C21 | C22 | H8 | 120.0° | 120.0° |
| C21 | C20 | C19 | 120.1° | 120.0° |
| C21 | C20 | H6 | 119.9° | 120.0° |
| C20 | C21 | H7 | 120.0° | 120.0° |
| C22 | C23 | C18 | 120.4° | 120.0° |
| C23 | C22 | H8 | 120.0° | 120.0° |
| C22 | C23 | H19 | 119.8° | 120.0° |
| C20 | C19 | C18 | 120.6° | 120.0° |
| C20 | C19 | H5 | 119.7° | 120.0° |
| C19 | C20 | H6 | 119.9° | 120.0° |
| C23 | C18 | C19 | 118.9° | 120.0° |
| C23 | C18 | C2 | 122.0° | 120.0° |
| C18 | C23 | H19 | 119.8° | 120.0° |
| C19 | C18 | C2 | 119.1° | 120.0° |
| C18 | C19 | H5 | 119.7° | 120.0° |
| C18 | C2 | C3 | 118.6° | 117.5° |
| C18 | C2 | C1 | 120.4° | 117.5° |
| C18 | C2 | C14 | 114.4° | 115.5° |
| O30 | C28 | N29 | 116.5° | 120.0° |
| O30 | C28 | N25 | 123.9° | 120.0° |
| N29 | C28 | N25 | 119.6° | 120.0° |
| C28 | N29 | H11 | 120.0° | 120.0° |
| C28 | N29 | H12 | 120.0° | 120.0° |
| C28 | N25 | C24 | 128.3° | 126.0° |
| C28 | N25 | N26 | 125.4° | 125.9° |
| C3 | C2 | C1 | 59.6° | 60.0° |
| C3 | C2 | C14 | 115.9° | 117.5° |
| C2 | C3 | C1 | 60.2° | 59.9° |
| C2 | C3 | H3 | 120.0° | 117.5° |
| C2 | C3 | H4 | 120.0° | 117.5° |
| C1 | C2 | C14 | 117.0° | 117.5° |
| C2 | C1 | C3 | 60.2° | 60.0° |
| C2 | C1 | H1 | 120.0° | 117.5° |
| C2 | C1 | H2 | 120.0° | 117.5° |
| C2 | C14 | N13 | 122.9° | 125.9° |
| C2 | C14 | N15 | 128.9° | 125.8° |
| C3 | C1 | H1 | 120.0° | 117.4° |
| C3 | C1 | H2 | 120.0° | 117.5° |
| C1 | C3 | H3 | 120.0° | 117.5° |
| C1 | C3 | H4 | 120.0° | 117.5° |
| C24 | N25 | N26 | 106.3° | 108.0° |
| N25 | C24 | C11 | 109.1° | 107.5° |
| N25 | C24 | H9 | 125.4° | 126.2° |
| N25 | N26 | C27 | 109.5° | 108.6° |
| C24 | C11 | C27 | 106.1° | 107.5° |
| C24 | C11 | C8 | 125.4° | 126.2° |
| C11 | C24 | H9 | 125.5° | 126.3° |
| N13 | C14 | N15 | 108.2° | 108.3° |
| C14 | N13 | C12 | 110.4° | 109.8° |
| C14 | N15 | C17 | 129.4° | 126.7° |
| C14 | N15 | N16 | 106.0° | 106.5° |
| N13 | C12 | N16 | 108.3° | 108.7° |
| N13 | C12 | C4 | 124.3° | 125.7° |
| N26 | C27 | C11 | 109.0° | 108.3° |
| N26 | C27 | H10 | 125.5° | 125.8° |
| C17 | N15 | N16 | 124.6° | 126.7° |
| N15 | C17 | H16 | 109.5° | 109.5° |
| N15 | C17 | H17 | 109.4° | 109.4° |
| N15 | C17 | H18 | 109.5° | 109.5° |
| N15 | N16 | C12 | 107.2° | 106.7° |
| C27 | C11 | C8 | 128.5° | 126.2° |
| C11 | C27 | H10 | 125.5° | 125.8° |
| C11 | C8 | N9 | 117.3° | 120.1° |
| C11 | C8 | C7 | 125.1° | 120.1° |
| N16 | C12 | C4 | 127.4° | 125.6° |
| C12 | C4 | N9 | 119.0° | 120.0° |
| C12 | C4 | C5 | 121.3° | 119.9° |
| C4 | N9 | C8 | 122.2° | 119.9° |
| N9 | C4 | C5 | 119.7° | 120.1° |
| N9 | C8 | C7 | 117.1° | 119.8° |
| C4 | C5 | N6 | 118.9° | 120.2° |
| C4 | C5 | H13 | 120.6° | 119.9° |
| C8 | C7 | N6 | 120.3° | 119.9° |
| C8 | C7 | N10 | 123.5° | 120.0° |
| N6 | C7 | N10 | 116.2° | 120.1° |
| C7 | N6 | C5 | 121.7° | 120.1° |
| C7 | N10 | H14 | 109.5° | 119.9° |
| C7 | N10 | H15 | 109.5° | 120.0° |
| N6 | C5 | H13 | 120.5° | 119.9° |
| H1 | C1 | H2 | 109.4° | 115.6° |
| H3 | C3 | H4 | 109.4° | 115.6° |
| H11 | N29 | H12 | 120.0° | 120.0° |
| H14 | N10 | H15 | 109.4° | 120.0° |
| H16 | C17 | H17 | 109.5° | 109.5° |
| H16 | C17 | H18 | 109.5° | 109.5° |
| H17 | C17 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C21 | C20 | H7 | 180.0° | 179.9° |
| C21 | C22 | C23 | H8 | 180.0° | 179.9° |
| C22 | C21 | C20 | C19 | 1.9° | 0.1° |
| C21 | C22 | C23 | C18 | 0.3° | 0.0° |
| C22 | C21 | C20 | H6 | 178.1° | 180.0° |
| C21 | C22 | C23 | H19 | 179.7° | 179.9° |
| C20 | C21 | C22 | C23 | 1.3° | 0.1° |
| C21 | C20 | C19 | H6 | 180.0° | 179.9° |
| C21 | C20 | C19 | C18 | 1.5° | 0.0° |
| C21 | C20 | C19 | H5 | 178.5° | 179.8° |
| C20 | C21 | C22 | H8 | 178.7° | 180.0° |
| C22 | C23 | C18 | H19 | 180.0° | 180.0° |
| C22 | C23 | C18 | C19 | 0.1° | 0.1° |
| C22 | C23 | C18 | C2 | 179.9° | 179.7° |
| C23 | C22 | C21 | H7 | 178.7° | 180.0° |
| C20 | C19 | C18 | C23 | 0.5° | 0.1° |
| C20 | C19 | C18 | H5 | 180.0° | 179.8° |
| C20 | C19 | C18 | C2 | 179.3° | 179.7° |
| C19 | C20 | C21 | H7 | 178.1° | 180.0° |
| C23 | C18 | C19 | C2 | 179.8° | 179.6° |
| C23 | C18 | C2 | C3 | 36.4° | 5.7° |
| C23 | C18 | C2 | C1 | 33.3° | 74.4° |
| C23 | C18 | C2 | C14 | 179.0° | 139.9° |
| C23 | C18 | C19 | H5 | 179.5° | 179.7° |
| C18 | C23 | C22 | H8 | 179.7° | 179.9° |
| C19 | C18 | C2 | C3 | 143.9° | 173.9° |
| C19 | C18 | C2 | C1 | 146.4° | 105.2° |
| C19 | C18 | C2 | C14 | 1.2° | 40.4° |
| C18 | C19 | C20 | H6 | 178.5° | 179.9° |
| C19 | C18 | C23 | H19 | 179.9° | 180.0° |
| C18 | C2 | C3 | C1 | 110.4° | 107.5° |
| C18 | C2 | C3 | C14 | 142.1° | 145.0° |
| C18 | C2 | C1 | C14 | 146.9° | 145.0° |
| C18 | C2 | C14 | N13 | 92.2° | 99.4° |
| C18 | C2 | C14 | N15 | 87.6° | 80.4° |
| C18 | C2 | C1 | H1 | 2.1° | 0.0° |
| C18 | C2 | C1 | H2 | 143.1° | 145.0° |
| C18 | C2 | C3 | H3 | 140.0° | 0.0° |
| C18 | C2 | C3 | H4 | 0.9° | 145.0° |
| C2 | C18 | C19 | H5 | 0.8° | 0.1° |
| C2 | C18 | C23 | H19 | 0.1° | 0.3° |
| O30 | C28 | N29 | N25 | 178.3° | 179.9° |
| O30 | C28 | N25 | C24 | 2.0° | 0.1° |
| O30 | C28 | N25 | N26 | 178.1° | 179.9° |
| O30 | C28 | N29 | H11 | 0.0° | 180.0° |
| O30 | C28 | N29 | H12 | 180.0° | 0.0° |
| N29 | C28 | N25 | C24 | 179.9° | 180.0° |
| N29 | C28 | N25 | N26 | 0.1° | 0.0° |
| C28 | N29 | H11 | H12 | 179.9° | 180.0° |
| C28 | N25 | C24 | N26 | 180.0° | 180.0° |
| C28 | N25 | C24 | C11 | 178.7° | 180.0° |
| C28 | N25 | N26 | C27 | 179.3° | 180.0° |
| C28 | N25 | C24 | H9 | 1.4° | 0.1° |
| N25 | C28 | N29 | H11 | 178.2° | 0.1° |
| N25 | C28 | N29 | H12 | 1.7° | 179.9° |
| C3 | C2 | C1 | C14 | 105.7° | 107.5° |
| C2 | C3 | C1 | H3 | 109.5° | 107.5° |
| C2 | C3 | C1 | H4 | 109.5° | 107.5° |
| C3 | C2 | C14 | N13 | 51.5° | 114.9° |
| C3 | C2 | C14 | N15 | 128.6° | 65.3° |
| C3 | C2 | C1 | H1 | 109.5° | 107.4° |
| C3 | C2 | C1 | H2 | 109.5° | 107.5° |
| C2 | C3 | H3 | H4 | 144.6° | 145.7° |
| C1 | C2 | C14 | N13 | 118.9° | 46.3° |
| C1 | C2 | C14 | N15 | 61.2° | 134.0° |
| C2 | C1 | H1 | H2 | 144.7° | 145.7° |
| C2 | C14 | N13 | N15 | 179.9° | 179.8° |
| C2 | C14 | N13 | C12 | 179.7° | 180.0° |
| C2 | C14 | N15 | C17 | 0.4° | 0.1° |
| C2 | C14 | N15 | N16 | 179.4° | 179.8° |
| C14 | C2 | C1 | H1 | 144.8° | 145.0° |
| C14 | C2 | C1 | H2 | 3.8° | 0.0° |
| C14 | C2 | C3 | H3 | 2.1° | 145.0° |
| C14 | C2 | C3 | H4 | 143.0° | 0.0° |
| C3 | C1 | H1 | H2 | 144.6° | 145.6° |
| C1 | C3 | H3 | H4 | 144.7° | 145.7° |
| N25 | C24 | C11 | H9 | 180.0° | 179.9° |
| C24 | N25 | N26 | C27 | 0.7° | 0.0° |
| N25 | C24 | C11 | C27 | 1.5° | 0.0° |
| N25 | C24 | C11 | C8 | 178.4° | 179.8° |
| N26 | N25 | C24 | C11 | 1.4° | 0.0° |
| N25 | N26 | C27 | C11 | 0.2° | 0.0° |
| N26 | N25 | C24 | H9 | 178.6° | 179.9° |
| N25 | N26 | C27 | H10 | 179.8° | 179.8° |
| C24 | C11 | C27 | N26 | 1.0° | 0.0° |
| C24 | C11 | C27 | C8 | 176.8° | 179.7° |
| C24 | C11 | C8 | N9 | 19.8° | 34.7° |
| C24 | C11 | C8 | C7 | 151.6° | 145.3° |
| C24 | C11 | C27 | H10 | 179.0° | 179.8° |
| N13 | C14 | N15 | C17 | 179.5° | 179.7° |
| N13 | C14 | N15 | N16 | 0.5° | 0.4° |
| C14 | N13 | C12 | N16 | 0.2° | 0.0° |
| C14 | N13 | C12 | C4 | 179.8° | 179.8° |
| N15 | C14 | N13 | C12 | 0.2° | 0.2° |
| C14 | N15 | C17 | N16 | 178.8° | 179.9° |
| C14 | N15 | N16 | C12 | 0.6° | 0.4° |
| C14 | N15 | C17 | H16 | 178.8° | 94.9° |
| C14 | N15 | C17 | H17 | 61.2° | 145.0° |
| C14 | N15 | C17 | H18 | 58.8° | 25.1° |
| N13 | C12 | N16 | N15 | 0.5° | 0.3° |
| N13 | C12 | N16 | C4 | 179.6° | 179.7° |
| N13 | C12 | C4 | N9 | 6.6° | 179.7° |
| N13 | C12 | C4 | C5 | 173.3° | 0.2° |
| N26 | C27 | C11 | H10 | 180.0° | 179.8° |
| N26 | C27 | C11 | C8 | 177.8° | 179.7° |
| C17 | N15 | N16 | C12 | 179.7° | 179.7° |
| N15 | C17 | H16 | H17 | 120.0° | 120.0° |
| N15 | C17 | H16 | H18 | 120.0° | 120.1° |
| N15 | C17 | H17 | H18 | 120.0° | 120.0° |
| N15 | N16 | C12 | C4 | 179.9° | 180.0° |
| N16 | N15 | C17 | H16 | 0.0° | 84.9° |
| N16 | N15 | C17 | H17 | 120.0° | 35.1° |
| N16 | N15 | C17 | H18 | 120.0° | 155.0° |
| C27 | C11 | C8 | N9 | 164.0° | 145.0° |
| C27 | C11 | C8 | C7 | 24.6° | 35.0° |
| C27 | C11 | C24 | H9 | 178.5° | 179.9° |
| C11 | C8 | N9 | C4 | 174.8° | 180.0° |
| C11 | C8 | N9 | C7 | 172.1° | 180.0° |
| C11 | C8 | C7 | N6 | 174.4° | 179.9° |
| C11 | C8 | C7 | N10 | 6.6° | 0.0° |
| C8 | C11 | C24 | H9 | 1.6° | 0.3° |
| C8 | C11 | C27 | H10 | 2.2° | 0.0° |
| N16 | C12 | C4 | N9 | 173.8° | 0.0° |
| N16 | C12 | C4 | C5 | 6.2° | 179.9° |
| C12 | C4 | N9 | C5 | 180.0° | 179.9° |
| C12 | C4 | N9 | C8 | 179.0° | 180.0° |
| C12 | C4 | C5 | N6 | 179.5° | 180.0° |
| C12 | C4 | C5 | H13 | 0.5° | 0.1° |
| C4 | N9 | C8 | C7 | 2.6° | 0.1° |
| N9 | C4 | C5 | N6 | 0.5° | 0.1° |
| N9 | C4 | C5 | H13 | 179.5° | 180.0° |
| C8 | N9 | C4 | C5 | 1.0° | 0.1° |
| N9 | C8 | C7 | N6 | 2.9° | 0.1° |
| N9 | C8 | C7 | N10 | 178.1° | 180.0° |
| C4 | C5 | N6 | C7 | 0.2° | 0.1° |
| C4 | C5 | N6 | H13 | 180.0° | 179.9° |
| C8 | C7 | N6 | N10 | 179.1° | 179.9° |
| C8 | C7 | N6 | C5 | 1.5° | 0.1° |
| C8 | C7 | N10 | H14 | 179.1° | 180.0° |
| C8 | C7 | N10 | H15 | 60.9° | 0.0° |
| C7 | N6 | C5 | H13 | 179.8° | 180.0° |
| N6 | C7 | N10 | H14 | 0.0° | 0.1° |
| N6 | C7 | N10 | H15 | 120.0° | 180.0° |
| N10 | C7 | N6 | C5 | 179.4° | 180.0° |
| C7 | N10 | H14 | H15 | 120.0° | 179.9° |
| H1 | C1 | C3 | H3 | 140.9° | 0.1° |
| H1 | C1 | C3 | H4 | 0.0° | 145.0° |
| H2 | C1 | C3 | H3 | 0.0° | 145.0° |
| H2 | C1 | C3 | H4 | 140.9° | 0.1° |
| H5 | C19 | C20 | H6 | 1.6° | 0.3° |
| H6 | C20 | C21 | H7 | 2.0° | 0.1° |
| H7 | C21 | C22 | H8 | 1.3° | 0.1° |
| H8 | C22 | C23 | H19 | 0.3° | 0.1° |
| H16 | C17 | H17 | H18 | 120.0° | 120.0° |
