9WG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.47Å | 1.46Å | |
| N6 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| N6 | C5 | doub | 1.32Å | 1.33Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.37Å | Aromatic |
| N2 | C3 | sing | 1.35Å | 1.34Å | Aromatic |
| C5 | C7 | sing | 1.48Å | 1.48Å | |
| C5 | C4 | sing | 1.42Å | 1.43Å | Aromatic |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | F13 | sing | 1.35Å | 1.36Å | |
| C10 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | C4 | doub | 1.37Å | 1.37Å | Aromatic |
| C4 | C14 | sing | 1.48Å | 1.49Å | |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C19 | doub | 1.41Å | 1.41Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| O21 | C20 | doub | 1.22Å | 1.22Å | |
| C19 | C20 | sing | 1.47Å | 1.50Å | |
| C19 | C18 | sing | 1.40Å | 1.43Å | Aromatic |
| C16 | N17 | sing | 1.32Å | 1.34Å | Aromatic |
| C20 | N22 | sing | 1.34Å | 1.37Å | |
| C18 | N17 | doub | 1.31Å | 1.34Å | Aromatic |
| C18 | C23 | sing | 1.51Å | 1.49Å | |
| N22 | C23 | sing | 1.47Å | 1.46Å | |
| N22 | C24 | sing | 1.46Å | 1.46Å | |
| C9 | HC9 | sing | 1.08Å | 1.08Å | |
| C8 | HC8 | sing | 1.08Å | 1.08Å | |
| C16 | HC16 | sing | 1.08Å | 1.08Å | |
| C1 | HC1C | sing | 1.09Å | 1.10Å | |
| C1 | HC1A | sing | 1.09Å | 1.10Å | |
| C1 | HC1B | sing | 1.09Å | 1.10Å | |
| C3 | HC3 | sing | 1.08Å | 1.08Å | |
| C11 | HC11 | sing | 1.08Å | 1.08Å | |
| C12 | HC12 | sing | 1.08Å | 1.08Å | |
| C15 | HC15 | sing | 1.08Å | 1.08Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C23 | H23B | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C24 | H24B | sing | 1.09Å | 1.10Å | |
| C24 | H24C | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N2 | N6 | 119.4° | 125.7° |
| C1 | N2 | C3 | 127.5° | 125.8° |
| N2 | C1 | HC1C | 109.5° | 109.4° |
| N2 | C1 | HC1A | 109.5° | 109.5° |
| N2 | C1 | HC1B | 109.5° | 109.5° |
| N2 | N6 | C5 | 104.2° | 108.4° |
| N6 | N2 | C3 | 113.1° | 108.5° |
| N6 | C5 | C7 | 118.2° | 126.1° |
| N6 | C5 | C4 | 111.3° | 107.8° |
| C11 | C12 | C7 | 121.0° | 119.9° |
| C12 | C11 | C10 | 118.3° | 120.1° |
| C12 | C11 | HC11 | 120.9° | 120.0° |
| C11 | C12 | HC12 | 119.5° | 120.1° |
| C12 | C7 | C5 | 120.2° | 120.1° |
| C12 | C7 | C8 | 118.6° | 119.8° |
| C7 | C12 | HC12 | 119.5° | 120.0° |
| C11 | C10 | F13 | 118.5° | 119.9° |
| C11 | C10 | C9 | 123.0° | 120.2° |
| C10 | C11 | HC11 | 120.9° | 119.9° |
| N2 | C3 | C4 | 107.1° | 107.8° |
| N2 | C3 | HC3 | 126.4° | 126.1° |
| C7 | C5 | C4 | 130.5° | 126.1° |
| C5 | C7 | C8 | 121.2° | 120.1° |
| C5 | C4 | C3 | 104.3° | 107.4° |
| C5 | C4 | C14 | 129.3° | 126.3° |
| C7 | C8 | C9 | 121.0° | 119.9° |
| C7 | C8 | HC8 | 119.5° | 120.1° |
| F13 | C10 | C9 | 118.4° | 119.9° |
| C10 | C9 | C8 | 118.2° | 120.1° |
| C10 | C9 | HC9 | 120.9° | 120.0° |
| C3 | C4 | C14 | 126.4° | 126.3° |
| C4 | C3 | HC3 | 126.5° | 126.1° |
| C4 | C14 | C15 | 118.9° | 121.1° |
| C4 | C14 | C19 | 121.9° | 121.0° |
| C8 | C9 | HC9 | 120.9° | 119.9° |
| C9 | C8 | HC8 | 119.5° | 120.0° |
| C15 | C14 | C19 | 119.0° | 117.9° |
| C14 | C15 | C16 | 118.7° | 119.3° |
| C14 | C15 | HC15 | 120.6° | 120.3° |
| C14 | C19 | C20 | 133.3° | 132.7° |
| C14 | C19 | C18 | 117.5° | 118.7° |
| C15 | C16 | N17 | 124.1° | 121.2° |
| C15 | C16 | HC16 | 118.0° | 119.4° |
| C16 | C15 | HC15 | 120.7° | 120.4° |
| O21 | C20 | C19 | 128.8° | 124.9° |
| O21 | C20 | N22 | 125.2° | 124.9° |
| C20 | C19 | C18 | 109.0° | 108.6° |
| C19 | C20 | N22 | 106.0° | 110.3° |
| C19 | C18 | N17 | 122.6° | 120.8° |
| C19 | C18 | C23 | 106.8° | 106.2° |
| C16 | N17 | C18 | 118.0° | 122.1° |
| N17 | C16 | HC16 | 117.9° | 119.4° |
| C20 | N22 | C23 | 112.7° | 108.7° |
| C20 | N22 | C24 | 124.9° | 125.6° |
| N17 | C18 | C23 | 130.6° | 133.0° |
| C18 | C23 | N22 | 104.8° | 106.2° |
| C18 | C23 | H23A | 110.6° | 110.1° |
| C18 | C23 | H23B | 110.6° | 110.1° |
| C23 | N22 | C24 | 122.4° | 125.7° |
| N22 | C23 | H23A | 110.6° | 110.1° |
| N22 | C23 | H23B | 110.6° | 110.0° |
| N22 | C24 | H24A | 109.5° | 109.5° |
| N22 | C24 | H24B | 109.5° | 109.5° |
| N22 | C24 | H24C | 109.4° | 109.5° |
| HC1C | C1 | HC1A | 109.4° | 109.5° |
| HC1C | C1 | HC1B | 109.5° | 109.5° |
| HC1A | C1 | HC1B | 109.5° | 109.5° |
| H23A | C23 | H23B | 109.5° | 110.1° |
| H24A | C24 | H24B | 109.5° | 109.5° |
| H24A | C24 | H24C | 109.5° | 109.4° |
| H24B | C24 | H24C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N2 | N6 | C3 | 179.4° | 179.9° |
| C1 | N2 | N6 | C5 | 179.8° | 179.9° |
| C1 | N2 | C3 | C4 | 179.6° | 180.0° |
| N2 | C1 | HC1C | HC1A | 120.0° | 120.0° |
| N2 | C1 | HC1C | HC1B | 120.0° | 119.9° |
| N2 | C1 | HC1A | HC1B | 120.0° | 120.0° |
| C1 | N2 | C3 | HC3 | 0.4° | 0.1° |
| N2 | N6 | C5 | C7 | 178.5° | 179.9° |
| N2 | N6 | C5 | C4 | 0.4° | 0.2° |
| N6 | N2 | C3 | C4 | 0.2° | 0.1° |
| N6 | N2 | C1 | HC1C | 0.0° | 89.9° |
| N6 | N2 | C1 | HC1A | 120.0° | 30.1° |
| N6 | N2 | C1 | HC1B | 120.0° | 150.2° |
| N6 | N2 | C3 | HC3 | 179.8° | 179.8° |
| N6 | C5 | C7 | C12 | 40.5° | 138.9° |
| C5 | N6 | N2 | C3 | 0.4° | 0.0° |
| N6 | C5 | C7 | C4 | 178.6° | 180.0° |
| N6 | C5 | C7 | C8 | 138.1° | 41.4° |
| N6 | C5 | C4 | C3 | 0.3° | 0.2° |
| N6 | C5 | C4 | C14 | 178.5° | 179.9° |
| C11 | C12 | C7 | HC12 | 180.0° | 179.9° |
| C12 | C11 | C10 | HC11 | 180.0° | 179.8° |
| C11 | C12 | C7 | C5 | 178.8° | 179.7° |
| C11 | C12 | C7 | C8 | 0.2° | 0.0° |
| C12 | C11 | C10 | F13 | 174.9° | 179.8° |
| C12 | C11 | C10 | C9 | 1.4° | 0.7° |
| C7 | C12 | C11 | C10 | 0.4° | 0.4° |
| C12 | C7 | C5 | C8 | 178.6° | 179.7° |
| C12 | C7 | C5 | C4 | 140.9° | 41.1° |
| C12 | C7 | C8 | C9 | 0.1° | 0.2° |
| C12 | C7 | C8 | HC8 | 179.8° | 179.7° |
| C7 | C12 | C11 | HC11 | 179.6° | 179.8° |
| C11 | C10 | F13 | C9 | 176.4° | 179.6° |
| C11 | C10 | C9 | C8 | 1.7° | 0.5° |
| C11 | C10 | C9 | HC9 | 178.3° | 179.5° |
| C10 | C11 | C12 | HC12 | 179.6° | 179.5° |
| N2 | C3 | C4 | C5 | 0.0° | 0.2° |
| N2 | C3 | C4 | HC3 | 180.0° | 179.9° |
| N2 | C3 | C4 | C14 | 178.7° | 179.9° |
| C3 | N2 | C1 | HC1C | 179.4° | 90.0° |
| C3 | N2 | C1 | HC1A | 60.7° | 150.0° |
| C3 | N2 | C1 | HC1B | 59.3° | 29.9° |
| C7 | C5 | C4 | C3 | 178.4° | 179.8° |
| C7 | C5 | C4 | C14 | 2.8° | 0.1° |
| C5 | C7 | C8 | C9 | 178.5° | 179.9° |
| C5 | C7 | C8 | HC8 | 1.5° | 0.0° |
| C5 | C7 | C12 | HC12 | 1.2° | 0.3° |
| C4 | C5 | C7 | C8 | 40.5° | 138.6° |
| C5 | C4 | C3 | C14 | 178.8° | 179.7° |
| C5 | C4 | C14 | C15 | 42.5° | 113.3° |
| C5 | C4 | C14 | C19 | 141.2° | 66.7° |
| C5 | C4 | C3 | HC3 | 180.0° | 179.7° |
| C7 | C8 | C9 | C10 | 1.0° | 0.0° |
| C7 | C8 | C9 | HC8 | 180.0° | 179.9° |
| C7 | C8 | C9 | HC9 | 179.0° | 180.0° |
| C8 | C7 | C12 | HC12 | 179.8° | 180.0° |
| F13 | C10 | C9 | C8 | 174.5° | 180.0° |
| F13 | C10 | C9 | HC9 | 5.5° | 0.1° |
| F13 | C10 | C11 | HC11 | 5.2° | 0.1° |
| C10 | C9 | C8 | HC9 | 180.0° | 180.0° |
| C10 | C9 | C8 | HC8 | 178.9° | 179.9° |
| C9 | C10 | C11 | HC11 | 178.6° | 179.5° |
| C3 | C4 | C14 | C15 | 136.0° | 66.3° |
| C3 | C4 | C14 | C19 | 40.3° | 113.7° |
| C4 | C14 | C15 | C19 | 176.4° | 180.0° |
| C4 | C14 | C15 | C16 | 175.4° | 180.0° |
| C4 | C14 | C19 | C20 | 12.7° | 0.1° |
| C4 | C14 | C19 | C18 | 173.5° | 180.0° |
| C14 | C4 | C3 | HC3 | 1.2° | 0.0° |
| C4 | C14 | C15 | HC15 | 4.6° | 0.0° |
| C14 | C15 | C16 | HC15 | 180.0° | 180.0° |
| C15 | C14 | C19 | C20 | 171.0° | 179.9° |
| C15 | C14 | C19 | C18 | 2.7° | 0.0° |
| C14 | C15 | C16 | N17 | 1.1° | 0.0° |
| C14 | C15 | C16 | HC16 | 179.0° | 180.0° |
| C19 | C14 | C15 | C16 | 1.0° | 0.0° |
| C14 | C19 | C20 | O21 | 2.8° | 0.3° |
| C14 | C19 | C20 | C18 | 174.2° | 179.9° |
| C14 | C19 | C20 | N22 | 179.5° | 180.0° |
| C14 | C19 | C18 | N17 | 2.7° | 0.0° |
| C14 | C19 | C18 | C23 | 176.1° | 180.0° |
| C19 | C14 | C15 | HC15 | 179.0° | 180.0° |
| C15 | C16 | N17 | HC16 | 180.0° | 180.0° |
| C15 | C16 | N17 | C18 | 1.2° | 0.1° |
| O21 | C20 | C19 | N22 | 177.7° | 179.7° |
| O21 | C20 | C19 | C18 | 171.4° | 179.7° |
| O21 | C20 | N22 | C23 | 176.5° | 179.7° |
| O21 | C20 | N22 | C24 | 4.5° | 0.3° |
| C20 | C19 | C18 | N17 | 172.5° | 179.9° |
| C20 | C19 | C18 | C23 | 8.6° | 0.0° |
| C19 | C20 | N22 | C23 | 1.3° | 0.0° |
| C19 | C20 | N22 | C24 | 177.6° | 180.0° |
| C19 | C18 | N17 | C16 | 0.8° | 0.1° |
| C18 | C19 | C20 | N22 | 6.3° | 0.0° |
| C19 | C18 | N17 | C23 | 178.6° | 180.0° |
| C19 | C18 | C23 | N22 | 7.6° | 0.0° |
| C19 | C18 | C23 | H23A | 126.8° | 119.2° |
| C19 | C18 | C23 | H23B | 111.7° | 119.2° |
| C16 | N17 | C18 | C23 | 177.8° | 180.0° |
| N17 | C16 | C15 | HC15 | 178.9° | 180.0° |
| C20 | N22 | C23 | C18 | 3.9° | 0.0° |
| C20 | N22 | C23 | C24 | 179.0° | 180.0° |
| C20 | N22 | C23 | H23A | 123.1° | 119.2° |
| C20 | N22 | C23 | H23B | 115.4° | 119.2° |
| C20 | N22 | C24 | H24A | 180.0° | 0.0° |
| C20 | N22 | C24 | H24B | 60.0° | 120.0° |
| C20 | N22 | C24 | H24C | 60.0° | 119.9° |
| N17 | C18 | C23 | N22 | 173.7° | 179.9° |
| C18 | N17 | C16 | HC16 | 178.8° | 179.9° |
| N17 | C18 | C23 | H23A | 54.4° | 60.8° |
| N17 | C18 | C23 | H23B | 67.1° | 60.8° |
| C18 | C23 | N22 | H23A | 119.3° | 119.2° |
| C18 | C23 | N22 | H23B | 119.2° | 119.2° |
| C18 | C23 | N22 | C24 | 177.2° | 180.0° |
| C18 | C23 | H23A | H23B | 122.2° | 121.6° |
| N22 | C23 | H23A | H23B | 122.2° | 121.5° |
| C23 | N22 | C24 | H24A | 1.2° | 180.0° |
| C23 | N22 | C24 | H24B | 118.8° | 60.0° |
| C23 | N22 | C24 | H24C | 121.2° | 60.1° |
| C24 | N22 | C23 | H23A | 57.9° | 60.8° |
| C24 | N22 | C23 | H23B | 63.6° | 60.8° |
| N22 | C24 | H24A | H24B | 120.0° | 120.0° |
| N22 | C24 | H24A | H24C | 120.0° | 120.0° |
| N22 | C24 | H24B | H24C | 120.0° | 120.0° |
| HC9 | C9 | C8 | HC8 | 1.1° | 0.0° |
| HC16 | C16 | C15 | HC15 | 1.0° | 0.0° |
| HC1C | C1 | HC1A | HC1B | 120.0° | 120.0° |
| HC11 | C11 | C12 | HC12 | 0.4° | 0.3° |
| H24A | C24 | H24B | H24C | 120.0° | 120.0° |
