Q17
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.48Å | Aromatic |
| C5 | C8 | sing | 1.48Å | 1.47Å | |
| C6 | O7 | sing | 1.36Å | 1.36Å | |
| C8 | N9 | doub | 1.33Å | 1.36Å | Aromatic |
| C8 | N13 | sing | 1.32Å | 1.35Å | Aromatic |
| N9 | C10 | sing | 1.32Å | 1.35Å | Aromatic |
| C10 | C11 | doub | 1.42Å | 1.40Å | Aromatic |
| C10 | N18 | sing | 1.38Å | 1.35Å | |
| C11 | C12 | sing | 1.42Å | 1.39Å | Aromatic |
| C11 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | N13 | doub | 1.34Å | 1.34Å | Aromatic |
| C12 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.36Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.36Å | 1.39Å | Aromatic |
| N18 | C19 | sing | 1.47Å | 1.46Å | |
| C19 | C20 | sing | 1.53Å | 1.54Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C21 | N22 | sing | 1.47Å | 1.47Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| N18 | HN18 | sing | 0.97Å | 1.00Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| N22 | HN22 | sing | 1.01Å | 1.00Å | |
| N22 | HN2A | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.3° | 120.1° |
| C1 | C2 | C3 | 121.2° | 120.3° |
| C2 | C1 | H1 | 120.3° | 120.0° |
| C1 | C2 | H2 | 119.4° | 119.8° |
| C1 | C6 | C5 | 119.4° | 119.7° |
| C1 | C6 | O7 | 120.6° | 120.1° |
| C6 | C1 | H1 | 120.4° | 120.0° |
| C2 | C3 | C4 | 121.1° | 120.3° |
| C3 | C2 | H2 | 119.4° | 119.8° |
| C2 | C3 | H3 | 119.5° | 119.9° |
| C3 | C4 | C5 | 119.4° | 119.9° |
| C4 | C3 | H3 | 119.5° | 119.9° |
| C3 | C4 | H4 | 120.3° | 120.1° |
| C4 | C5 | C6 | 119.6° | 119.7° |
| C4 | C5 | C8 | 119.9° | 120.2° |
| C5 | C4 | H4 | 120.3° | 120.0° |
| C6 | C5 | C8 | 120.4° | 120.1° |
| C5 | C6 | O7 | 120.0° | 120.2° |
| C5 | C8 | N9 | 118.1° | 118.7° |
| C5 | C8 | N13 | 120.7° | 118.7° |
| C6 | O7 | HO7 | 109.5° | 114.0° |
| N9 | C8 | N13 | 121.2° | 122.7° |
| C8 | N9 | C10 | 120.4° | 121.4° |
| C8 | N13 | C12 | 120.7° | 120.4° |
| N9 | C10 | C11 | 119.1° | 118.4° |
| N9 | C10 | N18 | 119.0° | 120.8° |
| C11 | C10 | N18 | 121.9° | 120.8° |
| C10 | C11 | C12 | 119.4° | 118.3° |
| C10 | C11 | C17 | 121.2° | 122.0° |
| C10 | N18 | C19 | 123.5° | 120.0° |
| C10 | N18 | HN18 | 105.0° | 120.0° |
| C12 | C11 | C17 | 119.4° | 119.6° |
| C11 | C12 | N13 | 119.1° | 118.8° |
| C11 | C12 | C14 | 121.8° | 119.3° |
| C11 | C17 | C16 | 119.0° | 119.5° |
| C11 | C17 | H17 | 120.5° | 120.2° |
| N13 | C12 | C14 | 119.0° | 121.9° |
| C12 | C14 | C15 | 118.7° | 119.6° |
| C12 | C14 | H14 | 120.7° | 120.3° |
| C14 | C15 | C16 | 119.4° | 121.0° |
| C15 | C14 | H14 | 120.6° | 120.2° |
| C14 | C15 | H15 | 120.3° | 119.5° |
| C15 | C16 | C17 | 121.6° | 120.9° |
| C16 | C15 | H15 | 120.3° | 119.5° |
| C15 | C16 | H16 | 119.2° | 119.6° |
| C17 | C16 | H16 | 119.2° | 119.5° |
| C16 | C17 | H17 | 120.5° | 120.2° |
| N18 | C19 | C20 | 118.4° | 109.4° |
| C19 | N18 | HN18 | 105.0° | 120.0° |
| N18 | C19 | H19 | 106.6° | 109.5° |
| N18 | C19 | H19A | 106.6° | 109.5° |
| C19 | C20 | C21 | 114.7° | 109.4° |
| C20 | C19 | H19 | 106.6° | 109.5° |
| C20 | C19 | H19A | 106.6° | 109.5° |
| C19 | C20 | H20 | 107.7° | 109.5° |
| C19 | C20 | H20A | 107.8° | 109.5° |
| C20 | C21 | N22 | 110.0° | 109.5° |
| C21 | C20 | H20 | 107.8° | 109.5° |
| C21 | C20 | H20A | 107.7° | 109.5° |
| C20 | C21 | H21 | 109.3° | 109.5° |
| C20 | C21 | H21A | 109.3° | 109.5° |
| N22 | C21 | H21 | 109.3° | 109.4° |
| N22 | C21 | H21A | 109.3° | 109.4° |
| C21 | N22 | HN22 | 109.5° | 110.9° |
| C21 | N22 | HN2A | 109.5° | 111.0° |
| H19 | C19 | H19A | 112.2° | 109.5° |
| H20 | C20 | H20A | 111.2° | 109.4° |
| H21 | C21 | H21A | 109.6° | 109.5° |
| HN22 | N22 | HN2A | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 1.4° | 0.0° |
| C2 | C1 | C6 | C5 | 0.5° | 0.0° |
| C2 | C1 | C6 | O7 | 179.8° | 180.0° |
| C1 | C2 | C3 | H3 | 178.6° | 180.0° |
| C6 | C1 | C2 | C3 | 0.9° | 0.0° |
| C1 | C6 | C5 | C4 | 1.5° | 0.0° |
| C1 | C6 | C5 | O7 | 179.7° | 180.0° |
| C1 | C6 | C5 | C8 | 179.2° | 180.0° |
| C6 | C1 | C2 | H2 | 179.1° | 179.9° |
| C1 | C6 | O7 | HO7 | 180.0° | 90.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C3 | C2 | C1 | H1 | 179.0° | 179.7° |
| C2 | C3 | C4 | H4 | 179.6° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.0° | 0.0° |
| C3 | C4 | C5 | C8 | 178.8° | 180.0° |
| C4 | C3 | C2 | H2 | 178.6° | 179.9° |
| C4 | C5 | C6 | C8 | 177.7° | 180.0° |
| C4 | C5 | C6 | O7 | 178.8° | 180.0° |
| C4 | C5 | C8 | N9 | 0.9° | 0.0° |
| C4 | C5 | C8 | N13 | 179.1° | 179.7° |
| C5 | C4 | C3 | H3 | 179.6° | 180.0° |
| C6 | C5 | C8 | N9 | 178.6° | 180.0° |
| C6 | C5 | C8 | N13 | 1.3° | 0.3° |
| C5 | C6 | C1 | H1 | 179.5° | 179.7° |
| C6 | C5 | C4 | H4 | 179.0° | 180.0° |
| C5 | C6 | O7 | HO7 | 0.3° | 90.0° |
| C8 | C5 | C6 | O7 | 1.1° | 0.0° |
| C5 | C8 | N9 | N13 | 180.0° | 179.7° |
| C5 | C8 | N9 | C10 | 179.2° | 180.0° |
| C5 | C8 | N13 | C12 | 178.7° | 179.7° |
| C8 | C5 | C4 | H4 | 1.2° | 0.0° |
| O7 | C6 | C1 | H1 | 0.2° | 0.2° |
| C8 | N9 | C10 | C11 | 0.5° | 0.0° |
| C8 | N9 | C10 | N18 | 179.2° | 180.0° |
| N9 | C8 | N13 | C12 | 1.3° | 0.5° |
| N13 | C8 | N9 | C10 | 0.8° | 0.3° |
| C8 | N13 | C12 | C11 | 1.4° | 0.5° |
| C8 | N13 | C12 | C14 | 179.4° | 179.7° |
| N9 | C10 | C11 | N18 | 179.6° | 180.0° |
| N9 | C10 | C11 | C12 | 0.6° | 0.0° |
| N9 | C10 | C11 | C17 | 179.7° | 180.0° |
| N9 | C10 | N18 | C19 | 16.7° | 0.0° |
| N9 | C10 | N18 | HN18 | 136.7° | 180.0° |
| C10 | C11 | C12 | C17 | 179.8° | 180.0° |
| C10 | C11 | C12 | N13 | 1.0° | 0.2° |
| C10 | C11 | C12 | C14 | 179.8° | 180.0° |
| C10 | C11 | C17 | C16 | 179.2° | 180.0° |
| C11 | C10 | N18 | C19 | 163.6° | 180.0° |
| C10 | C11 | C17 | H17 | 0.8° | 0.0° |
| C11 | C10 | N18 | HN18 | 43.6° | 0.0° |
| N18 | C10 | C11 | C12 | 179.1° | 180.0° |
| N18 | C10 | C11 | C17 | 0.7° | 0.0° |
| C10 | N18 | C19 | HN18 | 120.0° | 180.0° |
| C10 | N18 | C19 | C20 | 67.0° | 180.0° |
| C10 | N18 | C19 | H19 | 53.0° | 60.0° |
| C10 | N18 | C19 | H19A | 173.1° | 60.0° |
| C11 | C12 | N13 | C14 | 179.2° | 179.8° |
| C11 | C12 | C14 | C15 | 0.3° | 0.0° |
| C12 | C11 | C17 | C16 | 0.5° | 0.0° |
| C11 | C12 | C14 | H14 | 179.7° | 180.0° |
| C12 | C11 | C17 | H17 | 179.5° | 180.0° |
| C17 | C11 | C12 | N13 | 179.2° | 179.8° |
| C17 | C11 | C12 | C14 | 0.0° | 0.0° |
| C11 | C17 | C16 | C15 | 1.4° | 0.0° |
| C11 | C17 | C16 | H17 | 180.0° | 180.0° |
| C11 | C17 | C16 | H16 | 178.6° | 180.0° |
| N13 | C12 | C14 | C15 | 178.9° | 179.8° |
| N13 | C12 | C14 | H14 | 1.1° | 0.2° |
| C12 | C14 | C15 | H14 | 180.0° | 180.0° |
| C12 | C14 | C15 | C16 | 1.2° | 0.0° |
| C12 | C14 | C15 | H15 | 178.8° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 1.7° | 0.0° |
| C14 | C15 | C16 | H16 | 178.3° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C16 | C15 | C14 | H14 | 178.8° | 180.0° |
| C15 | C16 | C17 | H17 | 178.6° | 180.0° |
| C17 | C16 | C15 | H15 | 178.2° | 180.0° |
| N18 | C19 | C20 | H19 | 120.0° | 120.0° |
| N18 | C19 | C20 | H19A | 120.0° | 120.0° |
| N18 | C19 | C20 | C21 | 51.1° | 180.0° |
| N18 | C19 | H19 | H19A | 116.4° | 120.0° |
| N18 | C19 | C20 | H20 | 68.9° | 60.0° |
| N18 | C19 | C20 | H20A | 171.0° | 60.0° |
| C19 | C20 | C21 | H20 | 120.0° | 120.0° |
| C19 | C20 | C21 | H20A | 120.0° | 120.0° |
| C19 | C20 | C21 | N22 | 150.1° | 180.0° |
| C20 | C19 | N18 | HN18 | 173.1° | 0.0° |
| C20 | C19 | H19 | H19A | 116.3° | 120.0° |
| C19 | C20 | H20 | H20A | 117.9° | 120.0° |
| C19 | C20 | C21 | H21 | 30.1° | 60.0° |
| C19 | C20 | C21 | H21A | 89.9° | 60.0° |
| C20 | C21 | N22 | H21 | 120.0° | 120.0° |
| C20 | C21 | N22 | H21A | 120.0° | 120.0° |
| C21 | C20 | C19 | H19 | 171.0° | 60.0° |
| C21 | C20 | C19 | H19A | 68.9° | 60.0° |
| C21 | C20 | H20 | H20A | 117.8° | 120.0° |
| C20 | C21 | H21 | H21A | 119.8° | 120.1° |
| C20 | C21 | N22 | HN22 | 180.0° | 56.0° |
| C20 | C21 | N22 | HN2A | 60.0° | 180.0° |
| N22 | C21 | C20 | H20 | 89.9° | 60.0° |
| N22 | C21 | C20 | H20A | 30.1° | 60.0° |
| N22 | C21 | H21 | H21A | 119.8° | 119.9° |
| C21 | N22 | HN22 | HN2A | 120.0° | 123.9° |
| H1 | C1 | C2 | H2 | 0.9° | 0.3° |
| H2 | C2 | C3 | H3 | 1.4° | 0.0° |
| H3 | C3 | C4 | H4 | 0.4° | 0.0° |
| H14 | C14 | C15 | H15 | 1.2° | 0.0° |
| H15 | C15 | C16 | H16 | 1.7° | 0.0° |
| H16 | C16 | C17 | H17 | 1.4° | 0.0° |
| HN18 | N18 | C19 | H19 | 67.0° | 120.0° |
| HN18 | N18 | C19 | H19A | 53.1° | 120.0° |
| H19 | C19 | C20 | H20 | 51.0° | 180.0° |
| H19 | C19 | C20 | H20A | 69.0° | 60.0° |
| H19A | C19 | C20 | H20 | 171.1° | 60.0° |
| H19A | C19 | C20 | H20A | 51.0° | 180.0° |
| H20 | C20 | C21 | H21 | 150.0° | 180.0° |
| H20 | C20 | C21 | H21A | 30.1° | 60.0° |
| H20A | C20 | C21 | H21 | 89.9° | 60.0° |
| H20A | C20 | C21 | H21A | 150.1° | 180.0° |
| H21 | C21 | N22 | HN22 | 60.0° | 64.0° |
| H21 | C21 | N22 | HN2A | 180.0° | 59.9° |
| H21A | C21 | N22 | HN22 | 60.0° | 176.0° |
| H21A | C21 | N22 | HN2A | 60.0° | 60.0° |
