S94
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C2 | sing | 1.51Å | 1.47Å | |
| C10 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.49Å | |
| C2 | C1 | sing | 1.53Å | 1.50Å | |
| C3 | C1 | sing | 1.53Å | 1.49Å | |
| C1 | N5 | sing | 1.46Å | 1.43Å | |
| N5 | C6 | sing | 1.35Å | 1.37Å | |
| O11 | C6 | doub | 1.22Å | 1.22Å | |
| C6 | N8 | sing | 1.35Å | 1.39Å | |
| N8 | C13 | sing | 1.47Å | 1.45Å | |
| N8 | C9 | sing | 1.47Å | 1.44Å | |
| C13 | C12 | sing | 1.53Å | 1.51Å | |
| C12 | C7 | sing | 1.53Å | 1.51Å | |
| C9 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | C7 | sing | 1.53Å | 1.51Å | |
| C7 | O19 | sing | 1.43Å | 1.42Å | |
| O19 | C20 | sing | 1.36Å | 1.40Å | |
| C20 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | C25 | sing | 1.39Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | H1 | sing | 1.08Å | 1.08Å | |
| C23 | H2 | sing | 1.08Å | 1.08Å | |
| C16 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C24 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C25 | H10 | sing | 1.08Å | 1.08Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C1 | H22 | sing | 1.09Å | 1.10Å | |
| C7 | H23 | sing | 1.09Å | 1.10Å | |
| N5 | H24 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C17 | C18 | 119.7° | 120.0° |
| C17 | C14 | C10 | 121.7° | 120.0° |
| C14 | C17 | H4 | 120.2° | 120.0° |
| C17 | C14 | H8 | 119.1° | 120.0° |
| C17 | C18 | C16 | 119.4° | 120.0° |
| C17 | C18 | H1 | 120.3° | 120.0° |
| C18 | C17 | H4 | 120.1° | 120.0° |
| C14 | C10 | C2 | 117.9° | 120.0° |
| C14 | C10 | C15 | 117.9° | 120.0° |
| C10 | C14 | H8 | 119.1° | 120.0° |
| C18 | C16 | C15 | 120.3° | 120.0° |
| C16 | C18 | H1 | 120.3° | 120.0° |
| C18 | C16 | H3 | 119.9° | 120.0° |
| C2 | C10 | C15 | 124.3° | 120.0° |
| C10 | C2 | C3 | 117.8° | 117.5° |
| C10 | C2 | C1 | 120.2° | 117.5° |
| C10 | C2 | H21 | 116.0° | 115.5° |
| C10 | C15 | C16 | 121.1° | 120.0° |
| C10 | C15 | H7 | 119.5° | 120.0° |
| C15 | C16 | H3 | 119.9° | 120.0° |
| C16 | C15 | H7 | 119.5° | 120.0° |
| C3 | C2 | C1 | 59.9° | 60.0° |
| C2 | C3 | C1 | 60.5° | 60.0° |
| C2 | C3 | H15 | 119.9° | 117.5° |
| C2 | C3 | H16 | 119.9° | 117.5° |
| C3 | C2 | H21 | 115.7° | 117.5° |
| C2 | C1 | C3 | 59.6° | 60.0° |
| C2 | C1 | N5 | 120.1° | 117.5° |
| C1 | C2 | H21 | 115.4° | 117.5° |
| C2 | C1 | H22 | 113.8° | 117.5° |
| C3 | C1 | N5 | 122.9° | 117.5° |
| C1 | C3 | H15 | 119.9° | 117.5° |
| C1 | C3 | H16 | 119.9° | 117.5° |
| C3 | C1 | H22 | 113.9° | 117.5° |
| C1 | N5 | C6 | 115.2° | 120.0° |
| N5 | C1 | H22 | 115.2° | 115.6° |
| C1 | N5 | H24 | 122.4° | 120.0° |
| N5 | C6 | O11 | 117.9° | 120.0° |
| N5 | C6 | N8 | 118.4° | 120.0° |
| C6 | N5 | H24 | 122.4° | 120.0° |
| O11 | C6 | N8 | 123.7° | 120.0° |
| C6 | N8 | C13 | 124.6° | 120.7° |
| C6 | N8 | C9 | 120.4° | 120.6° |
| C13 | N8 | C9 | 114.9° | 118.7° |
| N8 | C13 | C12 | 113.9° | 108.8° |
| N8 | C13 | H19 | 108.4° | 109.5° |
| N8 | C13 | H20 | 108.3° | 109.7° |
| N8 | C9 | C4 | 110.9° | 108.8° |
| N8 | C9 | H17 | 109.1° | 109.5° |
| N8 | C9 | H18 | 109.1° | 109.7° |
| C13 | C12 | C7 | 113.6° | 109.3° |
| C13 | C12 | H13 | 108.4° | 109.4° |
| C13 | C12 | H14 | 108.5° | 109.5° |
| C12 | C13 | H19 | 108.3° | 109.6° |
| C12 | C13 | H20 | 108.3° | 109.6° |
| C12 | C7 | C4 | 107.4° | 109.6° |
| C12 | C7 | O19 | 107.3° | 109.4° |
| C7 | C12 | H13 | 108.4° | 109.6° |
| C7 | C12 | H14 | 108.4° | 109.5° |
| C12 | C7 | H23 | 110.1° | 109.5° |
| C9 | C4 | C7 | 111.3° | 109.3° |
| C9 | C4 | H11 | 109.0° | 109.5° |
| C9 | C4 | H12 | 109.0° | 109.5° |
| C4 | C9 | H17 | 109.1° | 109.6° |
| C4 | C9 | H18 | 109.1° | 109.6° |
| C4 | C7 | O19 | 110.3° | 109.5° |
| C7 | C4 | H11 | 109.0° | 109.4° |
| C7 | C4 | H12 | 109.0° | 109.5° |
| C4 | C7 | H23 | 110.1° | 109.4° |
| C7 | O19 | C20 | 117.0° | 117.0° |
| O19 | C7 | H23 | 111.4° | 109.4° |
| O19 | C20 | C21 | 125.4° | 120.0° |
| O19 | C20 | C25 | 114.8° | 120.1° |
| C21 | C20 | C25 | 119.8° | 119.9° |
| C20 | C21 | C22 | 119.4° | 119.9° |
| C20 | C21 | H9 | 120.3° | 120.0° |
| C20 | C25 | C24 | 120.6° | 120.0° |
| C20 | C25 | H10 | 119.7° | 120.1° |
| C21 | C22 | C23 | 120.7° | 120.1° |
| C21 | C22 | H5 | 119.6° | 120.0° |
| C22 | C21 | H9 | 120.3° | 120.1° |
| C25 | C24 | C23 | 119.8° | 120.0° |
| C25 | C24 | H6 | 120.1° | 120.0° |
| C24 | C25 | H10 | 119.7° | 119.9° |
| C22 | C23 | C24 | 119.8° | 120.1° |
| C22 | C23 | H2 | 120.1° | 119.9° |
| C23 | C22 | H5 | 119.7° | 120.0° |
| C24 | C23 | H2 | 120.1° | 119.9° |
| C23 | C24 | H6 | 120.1° | 120.0° |
| H11 | C4 | H12 | 109.5° | 109.5° |
| H13 | C12 | H14 | 109.4° | 109.5° |
| H15 | C3 | H16 | 109.4° | 115.6° |
| H17 | C9 | H18 | 109.5° | 109.6° |
| H19 | C13 | H20 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C17 | C18 | H4 | 180.0° | 179.9° |
| C17 | C14 | C10 | H8 | 180.0° | 179.5° |
| C14 | C17 | C18 | C16 | 0.3° | 0.0° |
| C17 | C14 | C10 | C2 | 179.4° | 180.0° |
| C17 | C14 | C10 | C15 | 0.1° | 0.8° |
| C14 | C17 | C18 | H1 | 179.7° | 179.7° |
| C18 | C17 | C14 | C10 | 0.3° | 0.6° |
| C17 | C18 | C16 | H1 | 180.0° | 179.8° |
| C17 | C18 | C16 | C15 | 0.0° | 0.2° |
| C17 | C18 | C16 | H3 | 180.0° | 179.8° |
| C18 | C17 | C14 | H8 | 179.7° | 179.9° |
| C14 | C10 | C2 | C15 | 179.4° | 179.2° |
| C14 | C10 | C15 | C16 | 0.1° | 0.5° |
| C14 | C10 | C2 | C3 | 108.2° | 171.3° |
| C14 | C10 | C2 | C1 | 177.9° | 120.0° |
| C10 | C14 | C17 | H4 | 179.7° | 179.5° |
| C14 | C10 | C15 | H7 | 179.8° | 179.5° |
| C14 | C10 | C2 | H21 | 35.3° | 25.7° |
| C18 | C16 | C15 | C10 | 0.2° | 0.0° |
| C18 | C16 | C15 | H3 | 180.0° | 180.0° |
| C16 | C18 | C17 | H4 | 179.7° | 180.0° |
| C18 | C16 | C15 | H7 | 179.8° | 180.0° |
| C2 | C10 | C15 | C16 | 179.6° | 179.7° |
| C10 | C2 | C3 | C1 | 110.6° | 107.5° |
| C10 | C2 | C3 | H21 | 143.6° | 145.0° |
| C10 | C2 | C1 | H21 | 147.1° | 145.0° |
| C10 | C2 | C1 | N5 | 140.5° | 145.0° |
| C2 | C10 | C15 | H7 | 0.4° | 0.3° |
| C2 | C10 | C14 | H8 | 0.6° | 0.5° |
| C10 | C2 | C3 | H15 | 139.8° | 145.1° |
| C10 | C2 | C3 | H16 | 1.0° | 0.0° |
| C10 | C2 | C1 | H22 | 1.9° | 0.0° |
| C10 | C15 | C16 | H7 | 180.0° | 180.0° |
| C15 | C10 | C2 | C3 | 72.3° | 9.5° |
| C15 | C10 | C2 | C1 | 2.7° | 59.2° |
| C10 | C15 | C16 | H3 | 179.8° | 180.0° |
| C15 | C10 | C14 | H8 | 179.9° | 179.7° |
| C15 | C10 | C2 | H21 | 144.2° | 155.1° |
| C15 | C16 | C18 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | H21 | 106.2° | 107.5° |
| C2 | C3 | C1 | H15 | 109.6° | 107.5° |
| C2 | C3 | C1 | H16 | 109.6° | 107.5° |
| C3 | C2 | C1 | N5 | 112.8° | 107.5° |
| C2 | C3 | H15 | H16 | 144.5° | 145.8° |
| C3 | C2 | C1 | H22 | 104.8° | 107.5° |
| C2 | C1 | N5 | H22 | 142.0° | 145.7° |
| C2 | C1 | N5 | C6 | 115.2° | 155.0° |
| C2 | C1 | N5 | H24 | 64.8° | 25.0° |
| C3 | C1 | N5 | H22 | 146.8° | 145.7° |
| C3 | C1 | N5 | C6 | 173.6° | 136.4° |
| C1 | C3 | H15 | H16 | 144.5° | 145.7° |
| C3 | C1 | N5 | H24 | 6.4° | 43.6° |
| C1 | N5 | C6 | H24 | 180.0° | 180.0° |
| C1 | N5 | C6 | O11 | 29.1° | 5.7° |
| C1 | N5 | C6 | N8 | 150.5° | 174.2° |
| N5 | C1 | C3 | H15 | 1.4° | 0.0° |
| N5 | C1 | C3 | H16 | 142.1° | 145.0° |
| N5 | C1 | C2 | H21 | 6.5° | 0.0° |
| N5 | C6 | O11 | N8 | 179.5° | 180.0° |
| N5 | C6 | N8 | C13 | 24.1° | 174.6° |
| N5 | C6 | N8 | C9 | 159.2° | 5.4° |
| C6 | N5 | C1 | H22 | 26.7° | 9.3° |
| O11 | C6 | N8 | C13 | 156.3° | 5.4° |
| O11 | C6 | N8 | C9 | 20.3° | 174.6° |
| O11 | C6 | N5 | H24 | 150.9° | 174.3° |
| C6 | N8 | C13 | C9 | 176.8° | 180.0° |
| C6 | N8 | C13 | C12 | 130.4° | 126.4° |
| C6 | N8 | C9 | C4 | 124.8° | 126.4° |
| C6 | N8 | C9 | H17 | 115.0° | 113.8° |
| C6 | N8 | C9 | H18 | 4.6° | 6.5° |
| C6 | N8 | C13 | H19 | 9.8° | 6.6° |
| C6 | N8 | C13 | H20 | 108.9° | 113.7° |
| N8 | C6 | N5 | H24 | 29.5° | 5.8° |
| N8 | C13 | C12 | H19 | 120.7° | 119.7° |
| N8 | C13 | C12 | H20 | 120.7° | 120.0° |
| N8 | C13 | C12 | C7 | 47.0° | 54.7° |
| C13 | N8 | C9 | C4 | 52.2° | 53.6° |
| N8 | C13 | C12 | H13 | 73.6° | 174.6° |
| N8 | C13 | C12 | H14 | 167.6° | 65.3° |
| C13 | N8 | C9 | H17 | 68.0° | 66.2° |
| C13 | N8 | C9 | H18 | 172.4° | 173.5° |
| N8 | C13 | H19 | H20 | 118.0° | 120.4° |
| C9 | N8 | C13 | C12 | 46.4° | 53.6° |
| N8 | C9 | C4 | H17 | 120.2° | 119.7° |
| N8 | C9 | C4 | H18 | 120.2° | 120.0° |
| N8 | C9 | C4 | C7 | 59.4° | 54.6° |
| N8 | C9 | C4 | H11 | 179.7° | 65.3° |
| N8 | C9 | C4 | H12 | 60.9° | 174.6° |
| N8 | C9 | H17 | H18 | 119.4° | 120.4° |
| C9 | N8 | C13 | H19 | 167.1° | 173.4° |
| C9 | N8 | C13 | H20 | 74.3° | 66.3° |
| C13 | C12 | C7 | H13 | 120.6° | 119.9° |
| C13 | C12 | C7 | H14 | 120.6° | 120.0° |
| C13 | C12 | C7 | C4 | 52.4° | 61.4° |
| C13 | C12 | C7 | O19 | 66.2° | 178.6° |
| C13 | C12 | H13 | H14 | 118.1° | 120.1° |
| C12 | C13 | H19 | H20 | 118.0° | 120.3° |
| C13 | C12 | C7 | H23 | 172.4° | 58.7° |
| C12 | C7 | C4 | C9 | 58.7° | 61.4° |
| C12 | C7 | C4 | O19 | 116.6° | 120.0° |
| C12 | C7 | C4 | H23 | 119.9° | 120.0° |
| C12 | C7 | O19 | H23 | 120.6° | 120.0° |
| C12 | C7 | O19 | C20 | 149.6° | 83.6° |
| C12 | C7 | C4 | H11 | 179.0° | 58.6° |
| C12 | C7 | C4 | H12 | 61.6° | 178.6° |
| C7 | C12 | H13 | H14 | 118.1° | 120.1° |
| C7 | C12 | C13 | H19 | 167.7° | 174.4° |
| C7 | C12 | C13 | H20 | 73.7° | 65.3° |
| C9 | C4 | C7 | H11 | 120.3° | 120.0° |
| C9 | C4 | C7 | H12 | 120.3° | 120.0° |
| C9 | C4 | C7 | O19 | 57.9° | 178.6° |
| C9 | C4 | H11 | H12 | 119.1° | 120.1° |
| C4 | C9 | H17 | H18 | 119.3° | 120.3° |
| C9 | C4 | C7 | H23 | 178.6° | 58.7° |
| C4 | C7 | O19 | H23 | 122.7° | 119.9° |
| C4 | C7 | O19 | C20 | 93.7° | 156.3° |
| C7 | C4 | H11 | H12 | 119.1° | 120.0° |
| C4 | C7 | C12 | H13 | 68.2° | 178.7° |
| C4 | C7 | C12 | H14 | 173.0° | 58.6° |
| C7 | C4 | C9 | H17 | 60.8° | 65.1° |
| C7 | C4 | C9 | H18 | 179.6° | 174.5° |
| C7 | O19 | C20 | C21 | 16.4° | 2.2° |
| C7 | O19 | C20 | C25 | 164.1° | 177.5° |
| O19 | C7 | C4 | H11 | 62.3° | 61.4° |
| O19 | C7 | C4 | H12 | 178.2° | 58.6° |
| O19 | C7 | C12 | H13 | 173.2° | 58.7° |
| O19 | C7 | C12 | H14 | 54.4° | 61.4° |
| O19 | C20 | C21 | C25 | 179.5° | 179.7° |
| O19 | C20 | C21 | C22 | 180.0° | 180.0° |
| O19 | C20 | C25 | C24 | 179.9° | 180.0° |
| O19 | C20 | C21 | H9 | 0.0° | 0.0° |
| O19 | C20 | C25 | H10 | 0.1° | 0.0° |
| C20 | O19 | C7 | H23 | 29.0° | 36.4° |
| C20 | C21 | C22 | H9 | 180.0° | 180.0° |
| C21 | C20 | C25 | C24 | 0.5° | 0.3° |
| C20 | C21 | C22 | C23 | 0.1° | 0.0° |
| C20 | C21 | C22 | H5 | 179.9° | 179.9° |
| C21 | C20 | C25 | H10 | 179.5° | 179.7° |
| C25 | C20 | C21 | C22 | 0.4° | 0.3° |
| C20 | C25 | C24 | H10 | 180.0° | 179.9° |
| C20 | C25 | C24 | C23 | 0.3° | 0.1° |
| C20 | C25 | C24 | H6 | 179.7° | 180.0° |
| C25 | C20 | C21 | H9 | 179.6° | 179.7° |
| C21 | C22 | C23 | H5 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.1° | 0.3° |
| C21 | C22 | C23 | H2 | 179.9° | 180.0° |
| C25 | C24 | C23 | C22 | 0.0° | 0.4° |
| C25 | C24 | C23 | H6 | 180.0° | 179.9° |
| C25 | C24 | C23 | H2 | 180.0° | 180.0° |
| C22 | C23 | C24 | H2 | 180.0° | 179.7° |
| C22 | C23 | C24 | H6 | 180.0° | 179.7° |
| C23 | C22 | C21 | H9 | 179.9° | 180.0° |
| C24 | C23 | C22 | H5 | 179.9° | 179.8° |
| C23 | C24 | C25 | H10 | 179.7° | 180.0° |
| H1 | C18 | C16 | H3 | 0.0° | 0.0° |
| H1 | C18 | C17 | H4 | 0.3° | 0.2° |
| H2 | C23 | C22 | H5 | 0.1° | 0.1° |
| H2 | C23 | C24 | H6 | 0.0° | 0.1° |
| H3 | C16 | C15 | H7 | 0.2° | 0.0° |
| H4 | C17 | C14 | H8 | 0.3° | 0.0° |
| H5 | C22 | C21 | H9 | 0.1° | 0.1° |
| H6 | C24 | C25 | H10 | 0.3° | 0.1° |
| H11 | C4 | C9 | H17 | 59.5° | 175.0° |
| H11 | C4 | C9 | H18 | 60.1° | 54.6° |
| H11 | C4 | C7 | H23 | 61.1° | 178.6° |
| H12 | C4 | C9 | H17 | 178.9° | 54.8° |
| H12 | C4 | C9 | H18 | 59.4° | 65.5° |
| H12 | C4 | C7 | H23 | 58.3° | 61.3° |
| H13 | C12 | C13 | H19 | 47.1° | 65.6° |
| H13 | C12 | C13 | H20 | 165.7° | 54.7° |
| H13 | C12 | C7 | H23 | 51.7° | 61.3° |
| H14 | C12 | C13 | H19 | 71.7° | 54.4° |
| H14 | C12 | C13 | H20 | 47.0° | 174.7° |
| H14 | C12 | C7 | H23 | 67.0° | 178.7° |
| H15 | C3 | C2 | H21 | 3.8° | 0.1° |
| H15 | C3 | C1 | H22 | 145.8° | 145.0° |
| H16 | C3 | C2 | H21 | 144.6° | 145.0° |
| H16 | C3 | C1 | H22 | 5.1° | 0.0° |
| H21 | C2 | C1 | H22 | 149.0° | 145.0° |
| H22 | C1 | N5 | H24 | 153.2° | 170.7° |
