60S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | C18 | sing | 1.38Å | 1.42Å | Aromatic |
| C24 | C19 | doub | 1.37Å | 1.38Å | Aromatic |
| C18 | C11 | doub | 1.34Å | 1.39Å | Aromatic |
| N21 | C23 | trip | 1.14Å | 1.16Å | |
| C23 | C19 | sing | 1.43Å | 1.41Å | |
| C19 | S16 | sing | 1.76Å | 1.71Å | Aromatic |
| C28 | C17 | sing | 1.51Å | 1.50Å | |
| C11 | S16 | sing | 1.71Å | 1.72Å | Aromatic |
| C11 | C1 | sing | 1.51Å | 1.48Å | |
| N12 | C17 | doub | 1.33Å | 1.34Å | Aromatic |
| N12 | C7 | sing | 1.32Å | 1.34Å | Aromatic |
| C17 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C13 | C1 | sing | 1.55Å | 1.52Å | |
| C13 | N9 | sing | 1.48Å | 1.44Å | |
| C1 | C2 | sing | 1.54Å | 1.53Å | |
| C1 | N6 | sing | 1.47Å | 1.46Å | |
| C14 | F26 | sing | 1.35Å | 1.34Å | |
| C14 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
| C7 | N9 | sing | 1.39Å | 1.41Å | |
| C7 | N8 | doub | 1.32Å | 1.34Å | Aromatic |
| N9 | C15 | sing | 1.47Å | 1.45Å | |
| C2 | C15 | sing | 1.54Å | 1.51Å | |
| C2 | C5 | sing | 1.50Å | 1.50Å | |
| C10 | N8 | sing | 1.33Å | 1.34Å | Aromatic |
| C10 | N20 | sing | 1.39Å | 1.40Å | |
| N6 | C4 | sing | 1.38Å | 1.36Å | |
| C5 | O25 | doub | 1.21Å | 1.22Å | |
| C5 | N3 | sing | 1.34Å | 1.37Å | |
| N20 | C29 | sing | 1.46Å | 1.46Å | |
| C4 | N3 | sing | 1.38Å | 1.37Å | |
| C4 | N22 | doub | 1.30Å | 1.29Å | |
| N3 | C27 | sing | 1.47Å | 1.45Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C18 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| N20 | H8 | sing | 0.97Å | 1.00Å | |
| N22 | H9 | sing | 0.97Å | 1.00Å | |
| C27 | H11 | sing | 1.09Å | 1.10Å | |
| C27 | H12 | sing | 1.09Å | 1.10Å | |
| C27 | H13 | sing | 1.09Å | 1.10Å | |
| C28 | H14 | sing | 1.09Å | 1.10Å | |
| C28 | H15 | sing | 1.09Å | 1.10Å | |
| C28 | H16 | sing | 1.09Å | 1.10Å | |
| C29 | H17 | sing | 1.09Å | 1.10Å | |
| C29 | H18 | sing | 1.09Å | 1.10Å | |
| C29 | H19 | sing | 1.09Å | 1.10Å | |
| N6 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C24 | C19 | 112.3° | 113.2° |
| C24 | C18 | C11 | 113.4° | 115.1° |
| C24 | C18 | H4 | 123.3° | 122.4° |
| C18 | C24 | H5 | 123.8° | 123.4° |
| C24 | C19 | C23 | 128.3° | 125.4° |
| C24 | C19 | S16 | 111.1° | 109.1° |
| C19 | C24 | H5 | 123.9° | 123.4° |
| C18 | C11 | S16 | 109.9° | 111.0° |
| C18 | C11 | C1 | 131.6° | 124.5° |
| C11 | C18 | H4 | 123.3° | 122.5° |
| N21 | C23 | C19 | 175.0° | 179.9° |
| C23 | C19 | S16 | 120.5° | 125.5° |
| C19 | S16 | C11 | 93.3° | 91.6° |
| C28 | C17 | N12 | 116.2° | 120.3° |
| C28 | C17 | C14 | 121.7° | 120.3° |
| C17 | C28 | H14 | 109.5° | 109.5° |
| C17 | C28 | H15 | 109.4° | 109.4° |
| C17 | C28 | H16 | 109.4° | 109.4° |
| S16 | C11 | C1 | 118.4° | 124.5° |
| C11 | C1 | C13 | 113.1° | 112.8° |
| C11 | C1 | C2 | 111.8° | 112.3° |
| C11 | C1 | N6 | 113.6° | 112.1° |
| C17 | N12 | C7 | 116.2° | 120.9° |
| N12 | C17 | C14 | 122.0° | 119.3° |
| N12 | C7 | N9 | 117.6° | 119.1° |
| N12 | C7 | N8 | 124.7° | 121.7° |
| C17 | C14 | F26 | 122.0° | 120.8° |
| C17 | C14 | C10 | 118.6° | 118.4° |
| C1 | C13 | N9 | 102.4° | 105.1° |
| C13 | C1 | C2 | 100.9° | 102.2° |
| C13 | C1 | N6 | 108.0° | 108.1° |
| C1 | C13 | H6 | 111.2° | 110.3° |
| C1 | C13 | H7 | 111.2° | 110.4° |
| C13 | N9 | C7 | 125.1° | 111.0° |
| C13 | N9 | C15 | 114.7° | 108.6° |
| N9 | C13 | H6 | 111.2° | 110.3° |
| N9 | C13 | H7 | 111.2° | 110.3° |
| C2 | C1 | N6 | 108.6° | 108.9° |
| C1 | C2 | C15 | 106.0° | 103.9° |
| C1 | C2 | C5 | 113.8° | 111.5° |
| C1 | C2 | H1 | 109.3° | 110.2° |
| C1 | N6 | C4 | 122.9° | 117.5° |
| C1 | N6 | H20 | 118.6° | 121.2° |
| F26 | C14 | C10 | 119.3° | 120.8° |
| C14 | C10 | N8 | 119.9° | 119.0° |
| C14 | C10 | N20 | 117.8° | 120.4° |
| N9 | C7 | N8 | 117.6° | 119.1° |
| C7 | N9 | C15 | 119.5° | 111.0° |
| C7 | N8 | C10 | 118.5° | 120.6° |
| N9 | C15 | C2 | 100.9° | 107.3° |
| N9 | C15 | H2 | 111.6° | 109.9° |
| N9 | C15 | H3 | 111.6° | 110.0° |
| C15 | C2 | C5 | 108.2° | 110.3° |
| C15 | C2 | H1 | 109.6° | 110.2° |
| C2 | C15 | H2 | 111.6° | 109.9° |
| C2 | C15 | H3 | 111.5° | 109.9° |
| C2 | C5 | O25 | 120.5° | 118.1° |
| C2 | C5 | N3 | 116.4° | 123.8° |
| C5 | C2 | H1 | 109.7° | 110.5° |
| N8 | C10 | N20 | 122.3° | 120.5° |
| C10 | N20 | C29 | 113.2° | 120.0° |
| C10 | N20 | H8 | 108.5° | 120.0° |
| N6 | C4 | N3 | 117.4° | 117.4° |
| N6 | C4 | N22 | 122.4° | 121.3° |
| C4 | N6 | H20 | 118.5° | 121.3° |
| O25 | C5 | N3 | 123.0° | 118.1° |
| C5 | N3 | C4 | 124.6° | 120.6° |
| C5 | N3 | C27 | 116.8° | 119.7° |
| C29 | N20 | H8 | 108.5° | 120.0° |
| N20 | C29 | H17 | 109.5° | 109.5° |
| N20 | C29 | H18 | 109.4° | 109.5° |
| N20 | C29 | H19 | 109.5° | 109.5° |
| N3 | C4 | N22 | 120.2° | 121.3° |
| C4 | N3 | C27 | 118.5° | 119.7° |
| C4 | N22 | H9 | 112.0° | 120.0° |
| N3 | C27 | H11 | 109.5° | 109.5° |
| N3 | C27 | H12 | 109.4° | 109.4° |
| N3 | C27 | H13 | 109.5° | 109.5° |
| H2 | C15 | H3 | 109.5° | 109.8° |
| H6 | C13 | H7 | 109.5° | 110.3° |
| H11 | C27 | H12 | 109.5° | 109.4° |
| H11 | C27 | H13 | 109.5° | 109.5° |
| H12 | C27 | H13 | 109.5° | 109.5° |
| H14 | C28 | H15 | 109.5° | 109.5° |
| H14 | C28 | H16 | 109.5° | 109.5° |
| H15 | C28 | H16 | 109.5° | 109.5° |
| H17 | C29 | H18 | 109.5° | 109.5° |
| H17 | C29 | H19 | 109.5° | 109.4° |
| H18 | C29 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C24 | C19 | H5 | 180.0° | 180.0° |
| C24 | C18 | C11 | H4 | 180.0° | 179.9° |
| C18 | C24 | C19 | C23 | 177.5° | 180.0° |
| C18 | C24 | C19 | S16 | 1.9° | 0.0° |
| C24 | C18 | C11 | S16 | 0.6° | 0.1° |
| C24 | C18 | C11 | C1 | 176.4° | 179.7° |
| C19 | C24 | C18 | C11 | 0.9° | 0.1° |
| C24 | C19 | C23 | N21 | 131.1° | 131.0° |
| C24 | C19 | C23 | S16 | 179.4° | 180.0° |
| C24 | C19 | S16 | C11 | 1.9° | 0.0° |
| C19 | C24 | C18 | H4 | 179.1° | 180.0° |
| C18 | C11 | S16 | C19 | 1.4° | 0.0° |
| C18 | C11 | S16 | C1 | 177.4° | 179.7° |
| C18 | C11 | C1 | C13 | 47.6° | 94.8° |
| C18 | C11 | C1 | C2 | 65.5° | 150.3° |
| C18 | C11 | C1 | N6 | 171.2° | 27.4° |
| C11 | C18 | C24 | H5 | 179.1° | 179.9° |
| N21 | C23 | C19 | S16 | 48.3° | 49.0° |
| C23 | C19 | S16 | C11 | 177.6° | 180.0° |
| C23 | C19 | C24 | H5 | 2.5° | 0.0° |
| C19 | S16 | C11 | C1 | 176.0° | 179.7° |
| S16 | C19 | C24 | H5 | 178.1° | 180.0° |
| C28 | C17 | N12 | C14 | 178.4° | 180.0° |
| C28 | C17 | N12 | C7 | 179.7° | 179.9° |
| C28 | C17 | C14 | F26 | 2.4° | 0.0° |
| C28 | C17 | C14 | C10 | 179.5° | 179.8° |
| C17 | C28 | H14 | H15 | 120.0° | 120.0° |
| C17 | C28 | H14 | H16 | 120.0° | 120.0° |
| C17 | C28 | H15 | H16 | 120.0° | 119.9° |
| S16 | C11 | C1 | C13 | 135.6° | 84.8° |
| S16 | C11 | C1 | C2 | 111.3° | 30.1° |
| S16 | C11 | C1 | N6 | 12.0° | 153.0° |
| S16 | C11 | C18 | H4 | 179.4° | 180.0° |
| C11 | C1 | C13 | C2 | 119.6° | 120.8° |
| C11 | C1 | C13 | N6 | 126.6° | 124.4° |
| C11 | C1 | C13 | N9 | 153.7° | 155.8° |
| C11 | C1 | C2 | N6 | 126.1° | 124.7° |
| C11 | C1 | C2 | C15 | 159.2° | 154.2° |
| C11 | C1 | C2 | C5 | 82.0° | 87.0° |
| C11 | C1 | N6 | C4 | 86.7° | 72.0° |
| C11 | C1 | C2 | H1 | 41.1° | 36.1° |
| C1 | C11 | C18 | H4 | 3.6° | 0.4° |
| C11 | C1 | C13 | H6 | 34.8° | 36.9° |
| C11 | C1 | C13 | H7 | 87.4° | 85.3° |
| C11 | C1 | N6 | H20 | 93.3° | 108.0° |
| N12 | C17 | C14 | F26 | 179.3° | 179.9° |
| N12 | C17 | C14 | C10 | 2.1° | 0.2° |
| C17 | N12 | C7 | N9 | 178.4° | 180.0° |
| C17 | N12 | C7 | N8 | 0.2° | 0.4° |
| N12 | C17 | C28 | H14 | 0.0° | 90.0° |
| N12 | C17 | C28 | H15 | 120.0° | 150.0° |
| N12 | C17 | C28 | H16 | 120.0° | 30.1° |
| C7 | N12 | C17 | C14 | 1.9° | 0.1° |
| N12 | C7 | N9 | C13 | 2.7° | 179.6° |
| N12 | C7 | N9 | N8 | 178.3° | 179.6° |
| N12 | C7 | N9 | C15 | 167.0° | 59.5° |
| N12 | C7 | N8 | C10 | 2.0° | 0.4° |
| C17 | C14 | F26 | C10 | 177.1° | 179.7° |
| C17 | C14 | C10 | N8 | 0.3° | 0.2° |
| C17 | C14 | C10 | N20 | 178.8° | 179.8° |
| C14 | C17 | C28 | H14 | 178.4° | 90.0° |
| C14 | C17 | C28 | H15 | 61.6° | 30.0° |
| C14 | C17 | C28 | H16 | 58.4° | 150.0° |
| C1 | C13 | N9 | H6 | 118.9° | 118.9° |
| C1 | C13 | N9 | H7 | 118.9° | 119.0° |
| C13 | C1 | C2 | N6 | 113.4° | 114.2° |
| C1 | C13 | N9 | C7 | 170.3° | 145.9° |
| C1 | C13 | N9 | C15 | 19.5° | 23.5° |
| C13 | C1 | C2 | C15 | 38.7° | 33.0° |
| C13 | C1 | C2 | C5 | 157.5° | 151.8° |
| C13 | C1 | N6 | C4 | 147.1° | 163.1° |
| C13 | C1 | C2 | H1 | 79.4° | 85.1° |
| C1 | C13 | H6 | H7 | 123.2° | 122.2° |
| C13 | C1 | N6 | H20 | 33.0° | 16.9° |
| N9 | C13 | C1 | C2 | 34.1° | 35.0° |
| N9 | C13 | C1 | N6 | 79.7° | 79.8° |
| C13 | N9 | C7 | C15 | 169.8° | 120.9° |
| C13 | N9 | C7 | N8 | 175.6° | 0.8° |
| C13 | N9 | C15 | C2 | 4.5° | 2.3° |
| C13 | N9 | C15 | H2 | 123.1° | 121.7° |
| C13 | N9 | C15 | H3 | 114.1° | 117.3° |
| N9 | C13 | H6 | H7 | 123.3° | 122.1° |
| C1 | C2 | C15 | N9 | 26.8° | 19.9° |
| C1 | C2 | C15 | C5 | 122.5° | 119.6° |
| C1 | C2 | C15 | H1 | 117.9° | 118.1° |
| C1 | C2 | C5 | H1 | 122.9° | 123.0° |
| C2 | C1 | N6 | C4 | 38.4° | 52.8° |
| C1 | C2 | C5 | O25 | 158.2° | 164.3° |
| C1 | C2 | C5 | N3 | 25.3° | 15.6° |
| C1 | C2 | C15 | H2 | 145.4° | 99.6° |
| C1 | C2 | C15 | H3 | 91.8° | 139.4° |
| C2 | C1 | C13 | H6 | 84.8° | 83.8° |
| C2 | C1 | C13 | H7 | 153.0° | 154.0° |
| C2 | C1 | N6 | H20 | 141.6° | 127.2° |
| N6 | C1 | C2 | C15 | 74.7° | 81.1° |
| N6 | C1 | C2 | C5 | 44.1° | 37.6° |
| C1 | N6 | C4 | H20 | 180.0° | 180.0° |
| C1 | N6 | C4 | N3 | 10.1° | 41.4° |
| C1 | N6 | C4 | N22 | 169.6° | 138.7° |
| N6 | C1 | C2 | H1 | 167.2° | 160.8° |
| N6 | C1 | C13 | H6 | 161.4° | 161.4° |
| N6 | C1 | C13 | H7 | 39.2° | 39.2° |
| F26 | C14 | C10 | N8 | 177.5° | 179.9° |
| F26 | C14 | C10 | N20 | 1.6° | 0.0° |
| C14 | C10 | N8 | C7 | 1.6° | 0.1° |
| C14 | C10 | N8 | N20 | 179.1° | 179.9° |
| C14 | C10 | N20 | C29 | 157.8° | 180.0° |
| C14 | C10 | N20 | H8 | 37.3° | 0.0° |
| C7 | N9 | C15 | C2 | 166.3° | 124.5° |
| N9 | C7 | N8 | C10 | 179.8° | 180.0° |
| C7 | N9 | C15 | H2 | 47.7° | 116.0° |
| C7 | N9 | C15 | H3 | 75.1° | 5.0° |
| C7 | N9 | C13 | H6 | 70.9° | 27.0° |
| C7 | N9 | C13 | H7 | 51.4° | 95.2° |
| N8 | C7 | N9 | C15 | 14.6° | 120.1° |
| C7 | N8 | C10 | N20 | 179.3° | 179.9° |
| N9 | C15 | C2 | H2 | 118.6° | 119.4° |
| N9 | C15 | C2 | H3 | 118.6° | 119.6° |
| N9 | C15 | C2 | C5 | 149.3° | 139.5° |
| N9 | C15 | C2 | H1 | 91.1° | 98.2° |
| N9 | C15 | H2 | H3 | 124.0° | 121.1° |
| C15 | N9 | C13 | H6 | 99.3° | 95.3° |
| C15 | N9 | C13 | H7 | 138.4° | 142.5° |
| C15 | C2 | C5 | H1 | 119.6° | 122.1° |
| C15 | C2 | C5 | O25 | 84.2° | 80.8° |
| C15 | C2 | C5 | N3 | 92.2° | 99.2° |
| C2 | C15 | H2 | H3 | 124.0° | 121.0° |
| C2 | C5 | O25 | N3 | 176.3° | 180.0° |
| C2 | C5 | N3 | C4 | 5.6° | 2.2° |
| C2 | C5 | N3 | C27 | 177.6° | 177.7° |
| C5 | C2 | C15 | H2 | 92.1° | 20.0° |
| C5 | C2 | C15 | H3 | 30.7° | 101.0° |
| N8 | C10 | N20 | C29 | 23.1° | 0.0° |
| N8 | C10 | N20 | H8 | 143.7° | 179.9° |
| C10 | N20 | C29 | H8 | 120.5° | 180.0° |
| C10 | N20 | C29 | H17 | 180.0° | 180.0° |
| C10 | N20 | C29 | H18 | 60.0° | 60.0° |
| C10 | N20 | C29 | H19 | 60.0° | 60.0° |
| N6 | C4 | N3 | C5 | 14.8° | 13.9° |
| N6 | C4 | N3 | N22 | 179.7° | 179.9° |
| N6 | C4 | N3 | C27 | 168.5° | 166.1° |
| N6 | C4 | N22 | H9 | 179.6° | 179.9° |
| O25 | C5 | N3 | C4 | 170.8° | 177.7° |
| O25 | C5 | N3 | C27 | 6.0° | 2.3° |
| O25 | C5 | C2 | H1 | 35.3° | 41.3° |
| C5 | N3 | C4 | C27 | 176.7° | 180.0° |
| C5 | N3 | C4 | N22 | 165.5° | 166.2° |
| N3 | C5 | C2 | H1 | 148.2° | 138.6° |
| C5 | N3 | C27 | H11 | 180.0° | 180.0° |
| C5 | N3 | C27 | H12 | 60.0° | 60.0° |
| C5 | N3 | C27 | H13 | 60.0° | 60.0° |
| N20 | C29 | H17 | H18 | 120.0° | 120.0° |
| N20 | C29 | H17 | H19 | 120.0° | 120.0° |
| N20 | C29 | H18 | H19 | 120.0° | 120.0° |
| N3 | C4 | N22 | H9 | 0.0° | 0.0° |
| C4 | N3 | C27 | H11 | 3.1° | 0.1° |
| C4 | N3 | C27 | H12 | 123.1° | 120.0° |
| C4 | N3 | C27 | H13 | 117.0° | 120.0° |
| N3 | C4 | N6 | H20 | 170.0° | 138.6° |
| N22 | C4 | N3 | C27 | 11.2° | 13.8° |
| N22 | C4 | N6 | H20 | 10.4° | 41.3° |
| N3 | C27 | H11 | H12 | 120.0° | 119.9° |
| N3 | C27 | H11 | H13 | 120.0° | 120.0° |
| N3 | C27 | H12 | H13 | 120.0° | 120.0° |
| H1 | C2 | C15 | H2 | 27.5° | 142.3° |
| H1 | C2 | C15 | H3 | 150.3° | 21.3° |
| H4 | C18 | C24 | H5 | 0.8° | 0.0° |
| H8 | N20 | C29 | H17 | 59.4° | 0.1° |
| H8 | N20 | C29 | H18 | 179.5° | 120.0° |
| H8 | N20 | C29 | H19 | 60.5° | 120.0° |
| H11 | C27 | H12 | H13 | 120.0° | 120.0° |
| H14 | C28 | H15 | H16 | 120.0° | 120.1° |
| H17 | C29 | H18 | H19 | 120.0° | 120.0° |
