A17
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.42Å | 1.46Å | Aromatic |
| C1 | C10 | sing | 1.41Å | 1.45Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.45Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.47Å | Aromatic |
| C2 | C9 | sing | 1.42Å | 1.46Å | Aromatic |
| C3 | C4 | doub | 1.36Å | 1.46Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.40Å | 1.45Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | N7 | doub | 1.31Å | 1.41Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | doub | 1.39Å | 1.45Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.45Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | sing | 1.40Å | 1.45Å | Aromatic |
| C13 | C18 | sing | 1.48Å | 1.51Å | |
| C16 | C15 | sing | 1.38Å | 1.47Å | Aromatic |
| C16 | C11 | doub | 1.40Å | 1.46Å | Aromatic |
| C16 | C17 | sing | 1.51Å | 1.46Å | |
| O19 | C18 | doub | 1.22Å | 1.23Å | |
| C15 | C14 | doub | 1.38Å | 1.46Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.44Å | Aromatic |
| C5 | C11 | sing | 1.48Å | 1.44Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N7 | N8 | sing | 1.28Å | 1.48Å | Aromatic |
| N8 | C9 | doub | 1.32Å | 1.42Å | Aromatic |
| C9 | C23 | sing | 1.48Å | 1.46Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å | |
| C18 | N30 | sing | 1.35Å | 1.34Å | |
| C20 | C21 | sing | 1.53Å | 1.45Å | |
| C20 | C22 | sing | 1.53Å | 1.45Å | |
| C20 | N30 | sing | 1.47Å | 1.41Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | C22 | sing | 1.53Å | 1.45Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C23 | C24 | doub | 1.40Å | 1.46Å | Aromatic |
| C23 | C28 | sing | 1.39Å | 1.46Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.46Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | doub | 1.38Å | 1.45Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | C27 | sing | 1.38Å | 1.45Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | C28 | doub | 1.38Å | 1.46Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | C29 | sing | 1.51Å | 1.46Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å | |
| C29 | H29B | sing | 1.09Å | 1.10Å | |
| N30 | HN30 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C10 | 123.0° | 117.8° |
| C2 | C1 | C6 | 120.5° | 119.6° |
| C1 | C2 | C3 | 113.4° | 119.9° |
| C1 | C2 | C9 | 117.7° | 117.6° |
| C10 | C1 | C6 | 116.3° | 122.6° |
| C1 | C10 | N7 | 117.6° | 119.1° |
| C1 | C10 | H10 | 121.2° | 120.4° |
| C1 | C6 | C5 | 125.5° | 119.2° |
| C1 | C6 | H6 | 117.2° | 120.4° |
| C3 | C2 | C9 | 128.8° | 122.5° |
| C2 | C3 | C4 | 126.1° | 119.7° |
| C2 | C3 | H3 | 117.0° | 120.1° |
| C2 | C9 | N8 | 120.2° | 118.8° |
| C2 | C9 | C23 | 123.8° | 120.6° |
| C4 | C3 | H3 | 117.0° | 120.2° |
| C3 | C4 | C5 | 119.0° | 121.0° |
| C3 | C4 | H4 | 120.5° | 119.5° |
| C5 | C4 | H4 | 120.5° | 119.6° |
| C4 | C5 | C6 | 115.5° | 120.6° |
| C4 | C5 | C11 | 127.6° | 119.6° |
| N7 | C10 | H10 | 121.2° | 120.4° |
| C10 | N7 | N8 | 121.1° | 123.5° |
| C13 | C12 | C11 | 121.9° | 119.7° |
| C13 | C12 | H12 | 119.1° | 120.1° |
| C12 | C13 | C14 | 121.4° | 119.8° |
| C12 | C13 | C18 | 111.5° | 120.1° |
| C11 | C12 | H12 | 119.0° | 120.1° |
| C12 | C11 | C16 | 118.6° | 119.9° |
| C12 | C11 | C5 | 114.3° | 120.0° |
| C14 | C13 | C18 | 126.9° | 120.1° |
| C13 | C14 | C15 | 115.9° | 120.1° |
| C13 | C14 | H14 | 122.1° | 119.9° |
| C13 | C18 | O19 | 119.3° | 120.0° |
| C13 | C18 | N30 | 119.9° | 120.0° |
| C15 | C16 | C11 | 118.1° | 120.2° |
| C15 | C16 | C17 | 116.8° | 120.0° |
| C16 | C15 | C14 | 124.0° | 120.3° |
| C16 | C15 | H15 | 118.0° | 119.8° |
| C11 | C16 | C17 | 124.7° | 119.9° |
| C16 | C11 | C5 | 126.7° | 120.1° |
| C16 | C17 | H17 | 109.5° | 109.5° |
| C16 | C17 | H17A | 109.4° | 109.5° |
| C16 | C17 | H17B | 109.5° | 109.5° |
| O19 | C18 | N30 | 120.7° | 120.0° |
| C14 | C15 | H15 | 118.0° | 119.9° |
| C15 | C14 | H14 | 122.1° | 120.0° |
| C6 | C5 | C11 | 116.2° | 119.7° |
| C5 | C6 | H6 | 117.2° | 120.4° |
| N7 | N8 | C9 | 120.3° | 123.2° |
| N8 | C9 | C23 | 116.0° | 120.6° |
| C9 | C23 | C24 | 116.2° | 120.1° |
| C9 | C23 | C28 | 125.7° | 120.2° |
| H17 | C17 | H17A | 109.5° | 109.5° |
| H17 | C17 | H17B | 109.5° | 109.4° |
| H17A | C17 | H17B | 109.5° | 109.5° |
| C18 | N30 | C20 | 129.8° | 120.0° |
| C18 | N30 | HN30 | 115.1° | 120.0° |
| C21 | C20 | C22 | 60.2° | 60.0° |
| C21 | C20 | N30 | 113.1° | 117.5° |
| C21 | C20 | H20 | 133.8° | 117.5° |
| C20 | C21 | C22 | 59.9° | 60.0° |
| C20 | C21 | H21 | 131.0° | 117.5° |
| C20 | C21 | H21A | 136.1° | 117.5° |
| C22 | C20 | N30 | 109.2° | 117.5° |
| C22 | C20 | H20 | 137.0° | 117.5° |
| C20 | C22 | C21 | 60.0° | 60.0° |
| C20 | C22 | H22 | 130.9° | 117.5° |
| C20 | C22 | H22A | 136.0° | 117.5° |
| N30 | C20 | H20 | 100.1° | 115.6° |
| C20 | N30 | HN30 | 115.1° | 120.0° |
| C22 | C21 | H21 | 131.0° | 117.5° |
| C22 | C21 | H21A | 136.0° | 117.5° |
| C21 | C22 | H22 | 130.9° | 117.5° |
| C21 | C22 | H22A | 136.0° | 117.5° |
| H21 | C21 | H21A | 74.6° | 115.5° |
| H22 | C22 | H22A | 74.7° | 115.5° |
| C24 | C23 | C28 | 118.0° | 119.7° |
| C23 | C24 | C25 | 121.4° | 119.9° |
| C23 | C24 | H24 | 119.3° | 120.0° |
| C23 | C28 | C27 | 118.9° | 119.9° |
| C23 | C28 | C29 | 124.2° | 120.1° |
| C25 | C24 | H24 | 119.3° | 120.1° |
| C24 | C25 | C26 | 121.6° | 120.1° |
| C24 | C25 | H25 | 119.2° | 120.0° |
| C26 | C25 | H25 | 119.2° | 119.9° |
| C25 | C26 | C27 | 116.2° | 120.3° |
| C25 | C26 | H26 | 121.9° | 119.8° |
| C27 | C26 | H26 | 121.9° | 119.9° |
| C26 | C27 | C28 | 123.9° | 120.1° |
| C26 | C27 | H27 | 118.0° | 120.0° |
| C28 | C27 | H27 | 118.0° | 119.9° |
| C27 | C28 | C29 | 116.9° | 120.1° |
| C28 | C29 | H29 | 109.5° | 109.5° |
| C28 | C29 | H29A | 109.5° | 109.4° |
| C28 | C29 | H29B | 109.5° | 109.5° |
| H29 | C29 | H29A | 109.5° | 109.5° |
| H29 | C29 | H29B | 109.4° | 109.5° |
| H29A | C29 | H29B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C10 | C6 | 175.7° | 179.7° |
| C1 | C2 | C3 | C9 | 175.6° | 180.0° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C1 | C2 | C3 | H3 | 179.5° | 180.0° |
| C2 | C1 | C10 | N7 | 1.1° | 0.0° |
| C2 | C1 | C10 | H10 | 178.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.5° |
| C2 | C1 | C6 | H6 | 180.0° | 180.0° |
| C1 | C2 | C9 | N8 | 1.2° | 0.0° |
| C1 | C2 | C9 | C23 | 175.6° | 179.9° |
| C10 | C1 | C2 | C3 | 176.3° | 179.9° |
| C10 | C1 | C2 | C9 | 0.1° | 0.0° |
| C1 | C10 | N7 | H10 | 180.0° | 180.0° |
| C10 | C1 | C6 | C5 | 175.9° | 179.8° |
| C10 | C1 | C6 | H6 | 4.1° | 0.3° |
| C1 | C10 | N7 | N8 | 0.9° | 0.0° |
| C6 | C1 | C2 | C3 | 0.7° | 0.2° |
| C6 | C1 | C2 | C9 | 175.4° | 179.8° |
| C1 | C6 | C5 | C4 | 0.9° | 0.6° |
| C6 | C1 | C10 | N7 | 174.6° | 179.7° |
| C6 | C1 | C10 | H10 | 5.4° | 0.3° |
| C1 | C6 | C5 | H6 | 180.0° | 179.5° |
| C1 | C6 | C5 | C11 | 170.2° | 179.8° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.1° |
| C2 | C3 | C4 | H4 | 179.5° | 180.0° |
| C3 | C2 | C9 | N8 | 174.3° | 180.0° |
| C3 | C2 | C9 | C23 | 8.9° | 0.0° |
| C9 | C2 | C3 | C4 | 175.1° | 180.0° |
| C9 | C2 | C3 | H3 | 4.9° | 0.0° |
| C2 | C9 | N8 | N7 | 1.4° | 0.0° |
| C2 | C9 | N8 | C23 | 177.0° | 179.9° |
| C2 | C9 | C23 | C24 | 117.3° | 56.0° |
| C2 | C9 | C23 | C28 | 62.3° | 123.7° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 1.1° | 0.3° |
| C3 | C4 | C5 | C11 | 168.8° | 180.0° |
| H3 | C3 | C4 | C5 | 179.6° | 180.0° |
| H3 | C3 | C4 | H4 | 0.5° | 0.1° |
| C4 | C5 | C11 | C12 | 85.5° | 55.5° |
| C4 | C5 | C11 | C16 | 102.3° | 124.6° |
| C4 | C5 | C6 | C11 | 171.1° | 179.6° |
| C4 | C5 | C6 | H6 | 179.0° | 179.9° |
| H4 | C4 | C5 | C6 | 178.9° | 179.7° |
| H4 | C4 | C5 | C11 | 11.2° | 0.1° |
| C10 | N7 | N8 | C9 | 0.4° | 0.0° |
| H10 | C10 | N7 | N8 | 179.1° | 180.0° |
| C13 | C12 | C11 | H12 | 180.0° | 179.8° |
| C12 | C13 | C14 | C18 | 175.9° | 180.0° |
| C13 | C12 | C11 | C16 | 0.0° | 0.1° |
| C12 | C13 | C18 | O19 | 18.1° | 0.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C13 | C12 | C11 | C5 | 172.9° | 180.0° |
| C12 | C13 | C14 | H14 | 179.8° | 180.0° |
| C12 | C13 | C18 | N30 | 161.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.5° | 0.1° |
| C11 | C12 | C13 | C18 | 176.9° | 179.9° |
| C12 | C11 | C16 | C15 | 0.8° | 0.0° |
| C12 | C11 | C16 | C5 | 171.9° | 179.9° |
| C12 | C11 | C16 | C17 | 172.7° | 180.0° |
| C12 | C11 | C5 | C6 | 104.7° | 124.9° |
| H12 | C12 | C13 | C14 | 179.6° | 179.8° |
| H12 | C12 | C13 | C18 | 3.1° | 0.2° |
| H12 | C12 | C11 | C16 | 180.0° | 179.7° |
| H12 | C12 | C11 | C5 | 7.1° | 0.1° |
| C13 | C14 | C15 | C16 | 0.7° | 0.0° |
| C14 | C13 | C18 | O19 | 165.7° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | H15 | 179.3° | 180.0° |
| C14 | C13 | C18 | N30 | 15.2° | 0.1° |
| C13 | C18 | O19 | N30 | 179.1° | 180.0° |
| C18 | C13 | C14 | C15 | 176.0° | 180.0° |
| C18 | C13 | C14 | H14 | 4.0° | 0.0° |
| C13 | C18 | N30 | C20 | 179.2° | 180.0° |
| C13 | C18 | N30 | HN30 | 0.8° | 0.1° |
| C15 | C16 | C11 | C17 | 173.5° | 180.0° |
| C16 | C15 | C14 | H15 | 180.0° | 180.0° |
| C15 | C16 | C11 | C5 | 172.7° | 179.9° |
| C16 | C15 | C14 | H14 | 179.3° | 180.0° |
| C15 | C16 | C17 | H17 | 26.7° | 91.1° |
| C15 | C16 | C17 | H17A | 93.3° | 148.9° |
| C15 | C16 | C17 | H17B | 146.7° | 28.9° |
| C11 | C16 | C15 | C14 | 1.1° | 0.0° |
| C11 | C16 | C15 | H15 | 178.9° | 180.0° |
| C16 | C11 | C5 | C6 | 67.5° | 55.0° |
| C11 | C16 | C17 | H17 | 159.7° | 89.0° |
| C11 | C16 | C17 | H17A | 80.3° | 31.1° |
| C11 | C16 | C17 | H17B | 39.7° | 151.1° |
| C17 | C16 | C15 | C14 | 172.8° | 180.0° |
| C17 | C16 | C15 | H15 | 7.2° | 0.0° |
| C17 | C16 | C11 | C5 | 0.8° | 0.1° |
| C16 | C17 | H17 | H17A | 120.0° | 120.1° |
| C16 | C17 | H17 | H17B | 120.0° | 120.0° |
| C16 | C17 | H17A | H17B | 120.0° | 120.0° |
| O19 | C18 | N30 | C20 | 1.7° | 0.0° |
| O19 | C18 | N30 | HN30 | 178.3° | 179.9° |
| H15 | C15 | C14 | H14 | 0.7° | 0.0° |
| C11 | C5 | C6 | H6 | 9.9° | 0.3° |
| N7 | N8 | C9 | C23 | 175.6° | 179.9° |
| N8 | C9 | C23 | C24 | 65.8° | 124.1° |
| N8 | C9 | C23 | C28 | 114.6° | 56.2° |
| C9 | C23 | C24 | C28 | 179.7° | 179.7° |
| C9 | C23 | C24 | C25 | 179.4° | 180.0° |
| C9 | C23 | C24 | H24 | 0.6° | 0.0° |
| C9 | C23 | C28 | C27 | 179.8° | 179.7° |
| C9 | C23 | C28 | C29 | 0.6° | 0.0° |
| H17 | C17 | H17A | H17B | 120.0° | 119.9° |
| C18 | N30 | C20 | C21 | 144.0° | 155.0° |
| C18 | N30 | C20 | C22 | 79.1° | 136.5° |
| C18 | N30 | C20 | HN30 | 180.0° | 179.9° |
| C18 | N30 | C20 | H20 | 68.9° | 9.3° |
| C21 | C20 | C22 | N30 | 106.2° | 107.5° |
| C21 | C20 | C22 | H20 | 123.7° | 107.5° |
| C21 | C20 | N30 | H20 | 147.1° | 145.7° |
| C20 | C21 | C22 | H21 | 120.0° | 107.5° |
| C20 | C21 | C22 | H21A | 126.7° | 107.5° |
| C20 | C21 | H21 | H21A | 138.6° | 145.7° |
| C21 | C20 | C22 | H22 | 120.0° | 107.6° |
| C21 | C20 | C22 | H22A | 126.7° | 107.5° |
| C21 | C20 | N30 | HN30 | 36.0° | 24.9° |
| C22 | C20 | N30 | H20 | 148.0° | 145.7° |
| C20 | C22 | H22 | H22A | 138.6° | 145.6° |
| C22 | C20 | N30 | HN30 | 100.9° | 43.6° |
| N30 | C20 | C21 | H21 | 20.3° | 0.0° |
| N30 | C20 | C21 | H21A | 133.6° | 145.0° |
| N30 | C20 | C22 | H22 | 133.8° | 145.0° |
| N30 | C20 | C22 | H22A | 20.5° | 0.1° |
| H20 | C20 | C21 | H21 | 111.8° | 145.0° |
| H20 | C20 | C21 | H21A | 1.5° | 0.0° |
| H20 | C20 | C22 | H22 | 3.7° | 0.1° |
| H20 | C20 | C22 | H22A | 109.6° | 145.0° |
| H20 | C20 | N30 | HN30 | 111.1° | 170.6° |
| C22 | C21 | H21 | H21A | 138.6° | 145.7° |
| C21 | C22 | H22 | H22A | 138.6° | 145.8° |
| H21 | C21 | C22 | H22 | 120.0° | 145.0° |
| H21 | C21 | C22 | H22A | 6.7° | 0.1° |
| H21A | C21 | C22 | H22 | 6.7° | 0.1° |
| H21A | C21 | C22 | H22A | 106.6° | 145.0° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.5° | 0.0° |
| C23 | C24 | C25 | H25 | 179.5° | 180.0° |
| C24 | C23 | C28 | C27 | 0.2° | 0.6° |
| C24 | C23 | C28 | C29 | 179.0° | 179.8° |
| C28 | C23 | C24 | C25 | 0.3° | 0.3° |
| C28 | C23 | C24 | H24 | 179.7° | 179.7° |
| C23 | C28 | C27 | C26 | 0.4° | 0.6° |
| C23 | C28 | C27 | C29 | 179.2° | 179.7° |
| C23 | C28 | C27 | H27 | 179.6° | 179.8° |
| C23 | C28 | C29 | H29 | 120.1° | 88.5° |
| C23 | C28 | C29 | H29A | 0.1° | 151.5° |
| C23 | C28 | C29 | H29B | 119.9° | 31.5° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.2° | 0.0° |
| C24 | C25 | C26 | H26 | 179.8° | 180.0° |
| H24 | C24 | C25 | C26 | 179.5° | 180.0° |
| H24 | C24 | C25 | H25 | 0.5° | 0.0° |
| C25 | C26 | C27 | H26 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.2° | 0.3° |
| C25 | C26 | C27 | H27 | 179.8° | 180.0° |
| H25 | C25 | C26 | C27 | 179.7° | 179.9° |
| H25 | C25 | C26 | H26 | 0.3° | 0.1° |
| C26 | C27 | C28 | H27 | 180.0° | 179.6° |
| C26 | C27 | C28 | C29 | 178.8° | 179.7° |
| H26 | C26 | C27 | C28 | 179.8° | 179.7° |
| H26 | C26 | C27 | H27 | 0.2° | 0.0° |
| C27 | C28 | C29 | H29 | 60.7° | 91.2° |
| C27 | C28 | C29 | H29A | 179.3° | 28.8° |
| C27 | C28 | C29 | H29B | 59.3° | 148.8° |
| H27 | C27 | C28 | C29 | 1.2° | 0.1° |
| C28 | C29 | H29 | H29A | 120.0° | 120.0° |
| C28 | C29 | H29 | H29B | 120.0° | 120.0° |
| C28 | C29 | H29A | H29B | 120.0° | 120.0° |
| H29 | C29 | H29A | H29B | 120.0° | 120.0° |
