S05
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| N5 | C4 | sing | 1.47Å | 1.51Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C6 | N5 | sing | 1.40Å | 1.44Å | |
| N5 | C21 | sing | 1.35Å | 1.37Å | |
| C13 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| N23 | C21 | sing | 1.35Å | 1.35Å | |
| C21 | O22 | doub | 1.22Å | 1.24Å | |
| C24 | N23 | sing | 1.47Å | 1.52Å | |
| N23 | C28 | sing | 1.47Å | 1.50Å | |
| C24 | C25 | sing | 1.53Å | 1.54Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C25 | C26 | sing | 1.53Å | 1.54Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C27 | C26 | sing | 1.53Å | 1.54Å | |
| C26 | C38 | sing | 1.51Å | 1.52Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C27 | C28 | sing | 1.54Å | 1.55Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| C38 | N39 | sing | 1.37Å | 1.33Å | Aromatic |
| C38 | C42 | doub | 1.35Å | 1.33Å | Aromatic |
| N39 | C40 | sing | 1.35Å | 1.33Å | Aromatic |
| C40 | N41 | doub | 1.30Å | 1.34Å | Aromatic |
| C40 | H40 | sing | 1.08Å | 1.08Å | |
| C42 | N41 | sing | 1.34Å | 1.33Å | Aromatic |
| C42 | H42 | sing | 1.08Å | 1.08Å | |
| N39 | HN39 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C1 | C6 | 119.8° | 119.6° |
| C16 | C1 | C2 | 120.2° | 118.9° |
| C1 | C16 | C15 | 119.8° | 120.3° |
| C1 | C16 | H16 | 120.1° | 119.9° |
| C6 | C1 | C2 | 120.0° | 121.5° |
| C1 | C6 | N5 | 116.0° | 120.8° |
| C1 | C6 | C13 | 120.4° | 120.0° |
| C1 | C2 | C3 | 110.2° | 110.5° |
| C1 | C2 | H2 | 109.2° | 109.3° |
| C1 | C2 | H2A | 109.2° | 109.3° |
| C3 | C2 | H2 | 109.2° | 109.3° |
| C3 | C2 | H2A | 109.2° | 109.2° |
| C2 | C3 | C4 | 115.4° | 108.9° |
| C2 | C3 | H3 | 107.5° | 109.5° |
| C2 | C3 | H3A | 107.6° | 109.6° |
| H2 | C2 | H2A | 109.7° | 109.3° |
| C4 | C3 | H3 | 107.5° | 109.6° |
| C4 | C3 | H3A | 107.5° | 109.6° |
| C3 | C4 | N5 | 112.4° | 107.8° |
| C3 | C4 | H4 | 108.5° | 109.8° |
| C3 | C4 | H4A | 108.5° | 109.8° |
| H3 | C3 | H3A | 111.3° | 109.7° |
| N5 | C4 | H4 | 108.5° | 109.8° |
| N5 | C4 | H4A | 108.5° | 109.8° |
| C4 | N5 | C6 | 116.2° | 118.9° |
| C4 | N5 | C21 | 118.8° | 120.5° |
| H4 | C4 | H4A | 110.4° | 109.9° |
| C6 | N5 | C21 | 120.0° | 120.6° |
| N5 | C6 | C13 | 123.6° | 119.1° |
| N5 | C21 | N23 | 123.1° | 120.0° |
| N5 | C21 | O22 | 120.2° | 120.0° |
| C6 | C13 | C14 | 120.0° | 120.0° |
| C6 | C13 | H13 | 120.0° | 120.0° |
| C14 | C13 | H13 | 120.0° | 120.0° |
| C13 | C14 | C15 | 119.4° | 119.9° |
| C13 | C14 | H14 | 120.3° | 120.1° |
| C15 | C14 | H14 | 120.3° | 120.0° |
| C14 | C15 | C16 | 120.5° | 120.1° |
| C14 | C15 | H15 | 119.7° | 119.9° |
| C16 | C15 | H15 | 119.8° | 119.9° |
| C15 | C16 | H16 | 120.1° | 119.8° |
| N23 | C21 | O22 | 116.7° | 120.0° |
| C21 | N23 | C24 | 118.4° | 120.6° |
| C21 | N23 | C28 | 119.2° | 120.6° |
| C24 | N23 | C28 | 122.1° | 118.7° |
| N23 | C24 | C25 | 115.9° | 108.7° |
| N23 | C24 | H24 | 107.4° | 109.6° |
| N23 | C24 | H24A | 107.4° | 109.6° |
| N23 | C28 | C27 | 111.3° | 108.5° |
| N23 | C28 | H28 | 108.9° | 109.6° |
| N23 | C28 | H28A | 108.9° | 109.6° |
| C25 | C24 | H24 | 107.4° | 109.6° |
| C25 | C24 | H24A | 107.4° | 109.6° |
| C24 | C25 | C26 | 114.5° | 109.3° |
| C24 | C25 | H25 | 107.8° | 109.5° |
| C24 | C25 | H25A | 107.8° | 109.4° |
| H24 | C24 | H24A | 111.4° | 109.7° |
| C26 | C25 | H25 | 107.8° | 109.6° |
| C26 | C25 | H25A | 107.8° | 109.5° |
| C25 | C26 | C27 | 114.1° | 109.5° |
| C25 | C26 | C38 | 111.2° | 109.4° |
| C25 | C26 | H26 | 104.9° | 109.5° |
| H25 | C25 | H25A | 111.0° | 109.5° |
| C27 | C26 | C38 | 109.3° | 109.5° |
| C27 | C26 | H26 | 107.0° | 109.5° |
| C26 | C27 | C28 | 113.2° | 109.2° |
| C26 | C27 | H27 | 108.2° | 109.5° |
| C26 | C27 | H27A | 108.3° | 109.4° |
| C38 | C26 | H26 | 110.2° | 109.5° |
| C26 | C38 | N39 | 122.9° | 126.6° |
| C26 | C38 | C42 | 126.3° | 126.6° |
| C28 | C27 | H27 | 108.3° | 109.7° |
| C28 | C27 | H27A | 108.2° | 109.4° |
| C27 | C28 | H28 | 108.8° | 109.7° |
| C27 | C28 | H28A | 108.9° | 109.6° |
| H27 | C27 | H27A | 110.7° | 109.5° |
| H28 | C28 | H28A | 110.1° | 109.7° |
| N39 | C38 | C42 | 110.8° | 106.8° |
| C38 | N39 | C40 | 105.8° | 107.2° |
| C38 | N39 | HN39 | 127.1° | 126.4° |
| C38 | C42 | N41 | 106.2° | 108.0° |
| C38 | C42 | H42 | 126.9° | 126.0° |
| N39 | C40 | N41 | 109.0° | 108.7° |
| N39 | C40 | H40 | 125.5° | 125.6° |
| C40 | N39 | HN39 | 127.1° | 126.4° |
| N41 | C40 | H40 | 125.5° | 125.7° |
| C40 | N41 | C42 | 108.2° | 109.3° |
| N41 | C42 | H42 | 126.9° | 126.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C1 | C6 | C2 | 178.5° | 179.7° |
| C16 | C1 | C2 | C3 | 138.5° | 159.7° |
| C16 | C1 | C2 | H2 | 101.6° | 80.1° |
| C16 | C1 | C2 | H2A | 18.5° | 39.4° |
| C16 | C1 | C6 | N5 | 178.9° | 179.9° |
| C16 | C1 | C6 | C13 | 0.9° | 0.1° |
| C1 | C16 | C15 | C14 | 1.2° | 0.3° |
| C1 | C16 | C15 | H16 | 180.0° | 179.7° |
| C1 | C16 | C15 | H15 | 178.8° | 179.8° |
| C6 | C1 | C2 | C3 | 40.0° | 20.7° |
| C6 | C1 | C2 | H2 | 79.9° | 99.6° |
| C6 | C1 | C2 | H2A | 160.0° | 140.9° |
| C1 | C6 | N5 | C4 | 46.7° | 13.5° |
| C1 | C6 | N5 | C13 | 179.9° | 179.8° |
| C1 | C6 | N5 | C21 | 108.0° | 166.6° |
| C1 | C6 | C13 | C14 | 1.1° | 0.0° |
| C1 | C6 | C13 | H13 | 178.9° | 179.9° |
| C6 | C1 | C16 | C15 | 0.2° | 0.2° |
| C6 | C1 | C16 | H16 | 179.8° | 179.9° |
| C1 | C2 | C3 | H2 | 120.0° | 120.3° |
| C1 | C2 | C3 | H2A | 120.0° | 120.2° |
| C1 | C2 | H2 | H2A | 119.7° | 119.5° |
| C1 | C2 | C3 | C4 | 40.2° | 51.5° |
| C1 | C2 | C3 | H3 | 160.2° | 171.3° |
| C1 | C2 | C3 | H3A | 79.8° | 68.4° |
| C2 | C1 | C6 | N5 | 2.6° | 0.5° |
| C2 | C1 | C6 | C13 | 177.6° | 179.7° |
| C2 | C1 | C16 | C15 | 178.7° | 179.9° |
| C2 | C1 | C16 | H16 | 1.3° | 0.4° |
| C3 | C2 | H2 | H2A | 119.7° | 119.5° |
| C2 | C3 | C4 | H3 | 120.0° | 119.8° |
| C2 | C3 | C4 | H3A | 120.0° | 119.8° |
| C2 | C3 | H3 | H3A | 117.6° | 120.3° |
| C2 | C3 | C4 | N5 | 1.9° | 63.3° |
| C2 | C3 | C4 | H4 | 118.1° | 56.3° |
| C2 | C3 | C4 | H4A | 121.9° | 177.1° |
| H2 | C2 | C3 | C4 | 79.8° | 68.8° |
| H2 | C2 | C3 | H3 | 40.2° | 51.0° |
| H2 | C2 | C3 | H3A | 160.2° | 171.3° |
| H2A | C2 | C3 | C4 | 160.2° | 171.7° |
| H2A | C2 | C3 | H3 | 79.8° | 68.5° |
| H2A | C2 | C3 | H3A | 40.2° | 51.8° |
| C4 | C3 | H3 | H3A | 117.5° | 120.3° |
| C3 | C4 | N5 | H4 | 120.0° | 119.6° |
| C3 | C4 | N5 | H4A | 120.0° | 119.5° |
| C3 | C4 | H4 | H4A | 118.8° | 120.8° |
| C3 | C4 | N5 | C6 | 43.0° | 44.7° |
| C3 | C4 | N5 | C21 | 112.0° | 135.4° |
| H3 | C3 | C4 | N5 | 121.9° | 176.9° |
| H3 | C3 | C4 | H4 | 1.9° | 63.5° |
| H3 | C3 | C4 | H4A | 118.1° | 57.4° |
| H3A | C3 | C4 | N5 | 118.1° | 56.5° |
| H3A | C3 | C4 | H4 | 121.9° | 176.1° |
| H3A | C3 | C4 | H4A | 1.9° | 63.0° |
| N5 | C4 | H4 | H4A | 118.8° | 120.9° |
| C4 | N5 | C6 | C21 | 154.7° | 180.0° |
| C4 | N5 | C6 | C13 | 133.4° | 166.7° |
| C4 | N5 | C21 | N23 | 138.3° | 19.8° |
| C4 | N5 | C21 | O22 | 43.0° | 160.2° |
| H4 | C4 | N5 | C6 | 163.0° | 74.9° |
| H4 | C4 | N5 | C21 | 8.0° | 105.0° |
| H4A | C4 | N5 | C6 | 77.1° | 164.2° |
| H4A | C4 | N5 | C21 | 128.0° | 15.9° |
| N5 | C6 | C13 | C14 | 178.7° | 179.9° |
| N5 | C6 | C13 | H13 | 1.3° | 0.3° |
| C6 | N5 | C21 | N23 | 15.7° | 160.2° |
| C6 | N5 | C21 | O22 | 162.9° | 19.8° |
| C21 | N5 | C6 | C13 | 71.9° | 13.2° |
| N5 | C21 | N23 | O22 | 178.7° | 180.0° |
| N5 | C21 | N23 | C24 | 97.9° | 9.5° |
| N5 | C21 | N23 | C28 | 77.0° | 170.1° |
| C6 | C13 | C14 | H13 | 180.0° | 179.8° |
| C6 | C13 | C14 | C15 | 0.2° | 0.1° |
| C6 | C13 | C14 | H14 | 179.9° | 179.9° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 1.0° | 0.3° |
| C13 | C14 | C15 | H15 | 179.0° | 179.9° |
| H13 | C13 | C14 | C15 | 179.8° | 180.0° |
| H13 | C13 | C14 | H14 | 0.2° | 0.1° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | H16 | 178.8° | 180.0° |
| H14 | C14 | C15 | C16 | 179.0° | 179.8° |
| H14 | C14 | C15 | H15 | 1.0° | 0.1° |
| H15 | C15 | C16 | H16 | 1.2° | 0.1° |
| C21 | N23 | C24 | C28 | 174.8° | 179.7° |
| C21 | N23 | C24 | C25 | 150.0° | 126.4° |
| C21 | N23 | C24 | H24 | 30.0° | 6.7° |
| C21 | N23 | C24 | H24A | 90.0° | 113.8° |
| C21 | N23 | C28 | C27 | 178.3° | 126.4° |
| C21 | N23 | C28 | H28 | 58.3° | 113.8° |
| C21 | N23 | C28 | H28A | 61.7° | 6.7° |
| O22 | C21 | N23 | C24 | 80.8° | 170.5° |
| O22 | C21 | N23 | C28 | 104.3° | 9.9° |
| N23 | C24 | C25 | H24 | 120.0° | 119.8° |
| N23 | C24 | C25 | H24A | 120.0° | 119.8° |
| N23 | C24 | H24 | H24A | 117.3° | 120.4° |
| N23 | C24 | C25 | C26 | 19.0° | 54.7° |
| N23 | C24 | C25 | H25 | 101.1° | 65.3° |
| N23 | C24 | C25 | H25A | 139.0° | 174.6° |
| C24 | N23 | C28 | C27 | 3.6° | 54.0° |
| C24 | N23 | C28 | H28 | 116.4° | 65.9° |
| C24 | N23 | C28 | H28A | 123.6° | 173.7° |
| C28 | N23 | C24 | C25 | 35.3° | 53.9° |
| C28 | N23 | C24 | H24 | 155.3° | 173.7° |
| C28 | N23 | C24 | H24A | 84.8° | 65.8° |
| N23 | C28 | C27 | C26 | 41.9° | 54.9° |
| N23 | C28 | C27 | H28 | 120.0° | 119.8° |
| N23 | C28 | C27 | H28A | 120.0° | 119.7° |
| N23 | C28 | C27 | H27 | 161.9° | 65.1° |
| N23 | C28 | C27 | H27A | 78.1° | 174.7° |
| N23 | C28 | H28 | H28A | 119.3° | 120.4° |
| C25 | C24 | H24 | H24A | 117.4° | 120.3° |
| C24 | C25 | C26 | H25 | 120.0° | 120.0° |
| C24 | C25 | C26 | H25A | 120.0° | 119.9° |
| C24 | C25 | H25 | H25A | 117.9° | 120.0° |
| C24 | C25 | C26 | C27 | 25.0° | 61.4° |
| C24 | C25 | C26 | C38 | 99.2° | 178.6° |
| C24 | C25 | C26 | H26 | 141.7° | 58.6° |
| H24 | C24 | C25 | C26 | 139.0° | 174.4° |
| H24 | C24 | C25 | H25 | 19.0° | 54.4° |
| H24 | C24 | C25 | H25A | 101.0° | 65.7° |
| H24A | C24 | C25 | C26 | 101.0° | 65.1° |
| H24A | C24 | C25 | H25 | 138.9° | 174.9° |
| H24A | C24 | C25 | H25A | 19.0° | 54.8° |
| C26 | C25 | H25 | H25A | 118.0° | 120.1° |
| C25 | C26 | C27 | C38 | 125.2° | 120.0° |
| C25 | C26 | C27 | H26 | 115.5° | 120.0° |
| C25 | C26 | C38 | H26 | 115.8° | 120.0° |
| C25 | C26 | C27 | C28 | 57.8° | 61.5° |
| C25 | C26 | C27 | H27 | 177.8° | 58.6° |
| C25 | C26 | C27 | H27A | 62.2° | 178.7° |
| C25 | C26 | C38 | N39 | 144.5° | 145.0° |
| C25 | C26 | C38 | C42 | 36.6° | 35.2° |
| H25 | C25 | C26 | C27 | 145.0° | 58.6° |
| H25 | C25 | C26 | C38 | 20.8° | 61.4° |
| H25 | C25 | C26 | H26 | 98.3° | 178.6° |
| H25A | C25 | C26 | C27 | 95.0° | 178.7° |
| H25A | C25 | C26 | C38 | 140.8° | 58.7° |
| H25A | C25 | C26 | H26 | 21.7° | 61.3° |
| C27 | C26 | C38 | H26 | 117.3° | 120.0° |
| C26 | C27 | C28 | H27 | 120.0° | 120.0° |
| C26 | C27 | C28 | H27A | 120.0° | 119.8° |
| C26 | C27 | H27 | H27A | 118.5° | 120.0° |
| C26 | C27 | C28 | H28 | 161.9° | 64.9° |
| C26 | C27 | C28 | H28A | 78.1° | 174.6° |
| C27 | C26 | C38 | N39 | 88.7° | 95.0° |
| C27 | C26 | C38 | C42 | 90.3° | 84.8° |
| C38 | C26 | C27 | C28 | 67.4° | 178.5° |
| C38 | C26 | C27 | H27 | 52.6° | 61.4° |
| C38 | C26 | C27 | H27A | 172.6° | 58.7° |
| C26 | C38 | N39 | C42 | 179.1° | 179.8° |
| C26 | C38 | N39 | C40 | 179.4° | 180.0° |
| C26 | C38 | C42 | N41 | 179.4° | 179.9° |
| C26 | C38 | C42 | H42 | 0.6° | 0.1° |
| C26 | C38 | N39 | HN39 | 0.6° | 0.0° |
| H26 | C26 | C27 | C28 | 173.3° | 58.4° |
| H26 | C26 | C27 | H27 | 66.7° | 178.6° |
| H26 | C26 | C27 | H27A | 53.3° | 61.3° |
| H26 | C26 | C38 | N39 | 28.6° | 25.0° |
| H26 | C26 | C38 | C42 | 152.4° | 155.2° |
| C28 | C27 | H27 | H27A | 118.5° | 120.1° |
| C27 | C28 | H28 | H28A | 119.2° | 120.5° |
| H27 | C27 | C28 | H28 | 78.1° | 175.1° |
| H27 | C27 | C28 | H28A | 41.9° | 54.6° |
| H27A | C27 | C28 | H28 | 41.9° | 54.9° |
| H27A | C27 | C28 | H28A | 161.9° | 65.6° |
| C38 | N39 | C40 | HN39 | 180.0° | 180.0° |
| C38 | N39 | C40 | N41 | 0.2° | 0.0° |
| C38 | N39 | C40 | H40 | 179.8° | 180.0° |
| N39 | C38 | C42 | N41 | 0.4° | 0.3° |
| N39 | C38 | C42 | H42 | 179.6° | 179.7° |
| C42 | C38 | N39 | C40 | 0.3° | 0.2° |
| C38 | C42 | N41 | C40 | 0.2° | 0.3° |
| C38 | C42 | N41 | H42 | 180.0° | 180.0° |
| C42 | C38 | N39 | HN39 | 179.7° | 179.8° |
| N39 | C40 | N41 | H40 | 180.0° | 180.0° |
| N39 | C40 | N41 | C42 | 0.0° | 0.2° |
| C40 | N41 | C42 | H42 | 179.8° | 179.7° |
| N41 | C40 | N39 | HN39 | 179.8° | 180.0° |
| H40 | C40 | N41 | C42 | 180.0° | 179.8° |
| H40 | C40 | N39 | HN39 | 0.2° | 0.0° |
