3Q2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.35Å | 1.39Å | Aromatic |
| C5 | C1 | sing | 1.41Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | C2 | sing | 1.41Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C7 | sing | 1.41Å | 1.37Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C4 | sing | 1.39Å | 1.37Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | C5 | sing | 1.47Å | 1.38Å | Aromatic |
| C5 | C10 | doub | 1.39Å | 1.44Å | Aromatic |
| C8 | C6 | sing | 1.48Å | 1.46Å | Aromatic |
| N20 | C7 | doub | 1.32Å | 1.37Å | Aromatic |
| N17 | C8 | doub | 1.33Å | 1.34Å | Aromatic |
| N18 | C9 | sing | 1.33Å | 1.34Å | Aromatic |
| C9 | N21 | sing | 1.39Å | 1.42Å | |
| N19 | C10 | sing | 1.34Å | 1.34Å | Aromatic |
| C10 | N22 | sing | 1.39Å | 1.37Å | |
| N23 | C11 | sing | 1.38Å | 1.39Å | |
| C11 | N18 | doub | 1.32Å | 1.33Å | Aromatic |
| C11 | N17 | sing | 1.32Å | 1.35Å | Aromatic |
| C13 | C12 | sing | 1.53Å | 1.51Å | |
| N21 | C12 | sing | 1.47Å | 1.45Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | O24 | sing | 1.43Å | 1.43Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | O24 | sing | 1.43Å | 1.44Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| N21 | C15 | sing | 1.47Å | 1.46Å | |
| C15 | C16 | sing | 1.53Å | 1.50Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å | |
| N20 | N19 | sing | 1.40Å | 1.34Å | Aromatic |
| N22 | HN22 | sing | 0.97Å | 1.00Å | |
| N22 | HN2A | sing | 0.97Å | 1.00Å | |
| N23 | HN23 | sing | 0.97Å | 1.00Å | |
| N23 | HN2B | sing | 0.97Å | 1.00Å | |
| N19 | HN19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C5 | 117.4° | 119.9° |
| C2 | C1 | H1 | 121.3° | 120.1° |
| C1 | C2 | C6 | 123.4° | 121.6° |
| C1 | C2 | H2 | 118.3° | 119.2° |
| C5 | C1 | H1 | 121.3° | 120.1° |
| C1 | C5 | C7 | 117.9° | 119.1° |
| C1 | C5 | C10 | 137.6° | 134.6° |
| C6 | C2 | H2 | 118.3° | 119.2° |
| C2 | C6 | C3 | 119.3° | 121.4° |
| C2 | C6 | C8 | 122.6° | 119.3° |
| C6 | C3 | C7 | 117.2° | 119.4° |
| C6 | C3 | H3 | 121.4° | 120.3° |
| C3 | C6 | C8 | 118.0° | 119.3° |
| C7 | C3 | H3 | 121.4° | 120.3° |
| C3 | C7 | C5 | 124.8° | 118.7° |
| C3 | C7 | N20 | 129.1° | 134.4° |
| C9 | C4 | C8 | 118.4° | 118.3° |
| C9 | C4 | H4 | 120.8° | 120.8° |
| C4 | C9 | N18 | 121.7° | 119.1° |
| C4 | C9 | N21 | 118.9° | 120.4° |
| C8 | C4 | H4 | 120.8° | 120.9° |
| C4 | C8 | C6 | 121.7° | 120.5° |
| C4 | C8 | N17 | 120.5° | 119.1° |
| C7 | C5 | C10 | 104.5° | 106.3° |
| C5 | C7 | N20 | 106.1° | 106.9° |
| C5 | C10 | N19 | 111.3° | 107.7° |
| C5 | C10 | N22 | 125.1° | 126.1° |
| C6 | C8 | N17 | 117.8° | 120.5° |
| C7 | N20 | N19 | 113.7° | 109.1° |
| C8 | N17 | C11 | 117.8° | 120.8° |
| N18 | C9 | N21 | 119.3° | 120.5° |
| C9 | N18 | C11 | 116.8° | 120.9° |
| C9 | N21 | C12 | 115.6° | 111.0° |
| C9 | N21 | C15 | 115.9° | 111.0° |
| N19 | C10 | N22 | 123.6° | 126.2° |
| C10 | N19 | N20 | 104.5° | 110.0° |
| C10 | N19 | HN19 | 127.8° | 125.0° |
| C10 | N22 | HN22 | 109.5° | 120.0° |
| C10 | N22 | HN2A | 109.5° | 120.0° |
| N23 | C11 | N18 | 115.0° | 119.1° |
| N23 | C11 | N17 | 120.2° | 119.1° |
| C11 | N23 | HN23 | 109.5° | 120.0° |
| C11 | N23 | HN2B | 109.5° | 120.0° |
| N18 | C11 | N17 | 124.8° | 121.8° |
| C13 | C12 | N21 | 104.0° | 109.3° |
| C13 | C12 | H12 | 111.3° | 109.5° |
| C13 | C12 | H12A | 111.4° | 109.5° |
| C12 | C13 | O24 | 109.9° | 109.3° |
| C12 | C13 | H13 | 109.3° | 109.5° |
| C12 | C13 | H13A | 109.3° | 109.5° |
| N21 | C12 | H12 | 111.3° | 109.5° |
| N21 | C12 | H12A | 111.3° | 109.5° |
| C12 | N21 | C15 | 115.9° | 110.7° |
| H12 | C12 | H12A | 107.5° | 109.5° |
| O24 | C13 | H13 | 109.3° | 109.6° |
| O24 | C13 | H13A | 109.3° | 109.5° |
| C13 | O24 | C14 | 111.4° | 113.7° |
| H13 | C13 | H13A | 109.6° | 109.5° |
| O24 | C14 | C15 | 108.7° | 109.2° |
| O24 | C14 | H14 | 109.7° | 109.5° |
| O24 | C14 | H14A | 109.7° | 109.5° |
| C15 | C14 | H14 | 109.7° | 109.5° |
| C15 | C14 | H14A | 109.7° | 109.6° |
| C14 | C15 | N21 | 103.3° | 109.2° |
| C14 | C15 | C16 | 109.4° | 109.6° |
| C14 | C15 | H15 | 114.6° | 109.5° |
| H14 | C14 | H14A | 109.2° | 109.5° |
| N21 | C15 | C16 | 112.5° | 109.5° |
| N21 | C15 | H15 | 111.6° | 109.5° |
| C16 | C15 | H15 | 105.8° | 109.5° |
| C15 | C16 | H16 | 109.5° | 109.5° |
| C15 | C16 | H16A | 109.5° | 109.5° |
| C15 | C16 | H16B | 109.5° | 109.4° |
| H16 | C16 | H16A | 109.5° | 109.5° |
| H16 | C16 | H16B | 109.4° | 109.5° |
| H16A | C16 | H16B | 109.5° | 109.4° |
| N20 | N19 | HN19 | 127.7° | 125.0° |
| HN22 | N22 | HN2A | 109.5° | 120.0° |
| HN23 | N23 | HN2B | 109.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C5 | H1 | 180.0° | 179.7° |
| C1 | C2 | C6 | H2 | 180.0° | 179.9° |
| C1 | C2 | C6 | C3 | 1.3° | 0.0° |
| C2 | C1 | C5 | C7 | 0.7° | 0.2° |
| C2 | C1 | C5 | C10 | 180.0° | 179.8° |
| C1 | C2 | C6 | C8 | 176.5° | 179.7° |
| C5 | C1 | C2 | C6 | 0.7° | 0.3° |
| C5 | C1 | C2 | H2 | 179.3° | 179.8° |
| C1 | C5 | C7 | C3 | 1.6° | 0.1° |
| C1 | C5 | C7 | C10 | 179.5° | 180.0° |
| C1 | C5 | C7 | N20 | 179.9° | 179.9° |
| C1 | C5 | C10 | N19 | 179.8° | 180.0° |
| C1 | C5 | C10 | N22 | 0.2° | 0.0° |
| H1 | C1 | C2 | C6 | 179.3° | 180.0° |
| H1 | C1 | C2 | H2 | 0.7° | 0.1° |
| H1 | C1 | C5 | C7 | 179.3° | 179.9° |
| H1 | C1 | C5 | C10 | 0.0° | 0.0° |
| C2 | C6 | C3 | C8 | 177.9° | 179.7° |
| C2 | C6 | C3 | C7 | 0.5° | 0.3° |
| C2 | C6 | C3 | H3 | 179.6° | 180.0° |
| C2 | C6 | C8 | C4 | 5.0° | 0.2° |
| C2 | C6 | C8 | N17 | 174.3° | 179.8° |
| H2 | C2 | C6 | C3 | 178.7° | 179.9° |
| H2 | C2 | C6 | C8 | 3.5° | 0.2° |
| C6 | C3 | C7 | H3 | 180.0° | 179.7° |
| C3 | C6 | C8 | C4 | 177.2° | 180.0° |
| C6 | C3 | C7 | C5 | 1.0° | 0.3° |
| C6 | C3 | C7 | N20 | 178.9° | 180.0° |
| C3 | C6 | C8 | N17 | 3.5° | 0.0° |
| C3 | C7 | C5 | N20 | 178.3° | 179.8° |
| C3 | C7 | C5 | C10 | 178.9° | 179.9° |
| C7 | C3 | C6 | C8 | 177.5° | 180.0° |
| C3 | C7 | N20 | N19 | 178.7° | 179.9° |
| H3 | C3 | C7 | C5 | 179.0° | 180.0° |
| H3 | C3 | C6 | C8 | 2.5° | 0.3° |
| H3 | C3 | C7 | N20 | 1.1° | 0.3° |
| C9 | C4 | C8 | H4 | 180.0° | 179.7° |
| C9 | C4 | C8 | C6 | 179.2° | 179.7° |
| C9 | C4 | C8 | N17 | 0.1° | 0.3° |
| C4 | C9 | N18 | N21 | 177.2° | 179.9° |
| C4 | C9 | N18 | C11 | 1.3° | 0.0° |
| C4 | C9 | N21 | C12 | 155.0° | 56.1° |
| C4 | C9 | N21 | C15 | 14.6° | 179.6° |
| C4 | C8 | C6 | N17 | 179.3° | 180.0° |
| C8 | C4 | C9 | N18 | 0.9° | 0.2° |
| C8 | C4 | C9 | N21 | 178.1° | 179.7° |
| C4 | C8 | N17 | C11 | 0.5° | 0.0° |
| H4 | C4 | C8 | C6 | 0.8° | 0.0° |
| H4 | C4 | C8 | N17 | 179.9° | 180.0° |
| H4 | C4 | C9 | N18 | 179.1° | 180.0° |
| H4 | C4 | C9 | N21 | 1.9° | 0.0° |
| C7 | C5 | C10 | N19 | 0.5° | 0.0° |
| C7 | C5 | C10 | N22 | 179.2° | 179.9° |
| C5 | C7 | N20 | N19 | 0.5° | 0.2° |
| C10 | C5 | C7 | N20 | 0.6° | 0.2° |
| C5 | C10 | N19 | N22 | 179.6° | 180.0° |
| C5 | C10 | N19 | N20 | 0.1° | 0.1° |
| C5 | C10 | N22 | HN22 | 180.0° | 0.0° |
| C5 | C10 | N22 | HN2A | 60.0° | 180.0° |
| C5 | C10 | N19 | HN19 | 179.8° | 179.9° |
| C6 | C8 | N17 | C11 | 178.8° | 180.0° |
| C7 | N20 | N19 | C10 | 0.2° | 0.2° |
| C7 | N20 | N19 | HN19 | 179.8° | 179.8° |
| C8 | N17 | C11 | N23 | 179.6° | 180.0° |
| C8 | N17 | C11 | N18 | 0.1° | 0.2° |
| C9 | N18 | C11 | N23 | 179.5° | 180.0° |
| C9 | N18 | C11 | N17 | 0.8° | 0.3° |
| N18 | C9 | N21 | C12 | 27.7° | 124.0° |
| N18 | C9 | N21 | C15 | 168.1° | 0.4° |
| N21 | C9 | N18 | C11 | 178.5° | 180.0° |
| C9 | N21 | C12 | C13 | 157.4° | 177.6° |
| C9 | N21 | C12 | C15 | 140.4° | 123.7° |
| C9 | N21 | C12 | H12 | 82.7° | 62.4° |
| C9 | N21 | C12 | H12A | 37.3° | 57.7° |
| C9 | N21 | C15 | C14 | 155.9° | 177.6° |
| C9 | N21 | C15 | C16 | 86.3° | 62.4° |
| C9 | N21 | C15 | H15 | 32.3° | 57.7° |
| C10 | N19 | N20 | HN19 | 180.0° | 180.0° |
| N19 | C10 | N22 | HN22 | 0.5° | 180.0° |
| N19 | C10 | N22 | HN2A | 120.5° | 0.0° |
| N22 | C10 | N19 | N20 | 179.5° | 179.9° |
| C10 | N22 | HN22 | HN2A | 120.0° | 180.0° |
| N22 | C10 | N19 | HN19 | 0.5° | 0.1° |
| N23 | C11 | N18 | N17 | 179.7° | 179.7° |
| C11 | N23 | HN23 | HN2B | 120.0° | 180.0° |
| N18 | C11 | N23 | HN23 | 0.0° | 0.0° |
| N18 | C11 | N23 | HN2B | 120.0° | 180.0° |
| N17 | C11 | N23 | HN23 | 179.7° | 179.8° |
| N17 | C11 | N23 | HN2B | 59.7° | 0.3° |
| C13 | C12 | N21 | H12 | 120.0° | 120.0° |
| C13 | C12 | N21 | H12A | 120.0° | 119.9° |
| C13 | C12 | H12 | H12A | 122.2° | 120.1° |
| C12 | C13 | O24 | H13 | 120.0° | 120.0° |
| C12 | C13 | O24 | H13A | 120.0° | 119.9° |
| C12 | C13 | H13 | H13A | 119.8° | 120.0° |
| C12 | C13 | O24 | C14 | 62.5° | 58.7° |
| C13 | C12 | N21 | C15 | 62.3° | 58.7° |
| N21 | C12 | H12 | H12A | 122.2° | 120.0° |
| N21 | C12 | C13 | O24 | 57.2° | 56.9° |
| N21 | C12 | C13 | H13 | 62.8° | 63.1° |
| N21 | C12 | C13 | H13A | 177.2° | 176.9° |
| C12 | N21 | C15 | C14 | 63.8° | 58.6° |
| C12 | N21 | C15 | C16 | 53.9° | 61.4° |
| C12 | N21 | C15 | H15 | 172.6° | 178.5° |
| H12 | C12 | C13 | O24 | 62.8° | 63.1° |
| H12 | C12 | C13 | H13 | 177.2° | 176.9° |
| H12 | C12 | C13 | H13A | 57.2° | 56.9° |
| H12 | C12 | N21 | C15 | 57.7° | 61.3° |
| H12A | C12 | C13 | O24 | 177.2° | 176.8° |
| H12A | C12 | C13 | H13 | 57.2° | 56.8° |
| H12A | C12 | C13 | H13A | 62.8° | 63.2° |
| H12A | C12 | N21 | C15 | 177.7° | 178.6° |
| O24 | C13 | H13 | H13A | 119.8° | 120.2° |
| C13 | O24 | C14 | C15 | 63.9° | 58.7° |
| C13 | O24 | C14 | H14 | 56.2° | 178.6° |
| C13 | O24 | C14 | H14A | 176.1° | 61.3° |
| H13 | C13 | O24 | C14 | 57.6° | 61.2° |
| H13A | C13 | O24 | C14 | 177.6° | 178.6° |
| O24 | C14 | C15 | H14 | 120.0° | 119.9° |
| O24 | C14 | C15 | H14A | 120.0° | 120.0° |
| O24 | C14 | H14 | H14A | 120.3° | 120.1° |
| O24 | C14 | C15 | N21 | 59.7° | 56.9° |
| O24 | C14 | C15 | C16 | 60.3° | 63.0° |
| O24 | C14 | C15 | H15 | 178.8° | 176.9° |
| C15 | C14 | H14 | H14A | 120.3° | 120.1° |
| C14 | C15 | N21 | C16 | 117.8° | 120.0° |
| C14 | C15 | N21 | H15 | 123.5° | 119.9° |
| C14 | C15 | C16 | H15 | 123.8° | 120.1° |
| C14 | C15 | C16 | H16 | 180.0° | 59.9° |
| C14 | C15 | C16 | H16A | 60.0° | 179.9° |
| C14 | C15 | C16 | H16B | 60.0° | 60.0° |
| H14 | C14 | C15 | N21 | 60.4° | 176.8° |
| H14 | C14 | C15 | C16 | 179.7° | 56.8° |
| H14 | C14 | C15 | H15 | 61.2° | 63.3° |
| H14A | C14 | C15 | N21 | 179.7° | 63.1° |
| H14A | C14 | C15 | C16 | 59.7° | 177.0° |
| H14A | C14 | C15 | H15 | 58.8° | 56.9° |
| N21 | C15 | C16 | H15 | 122.0° | 120.1° |
| N21 | C15 | C16 | H16 | 65.9° | 59.8° |
| N21 | C15 | C16 | H16A | 174.1° | 60.3° |
| N21 | C15 | C16 | H16B | 54.1° | 179.8° |
| C15 | C16 | H16 | H16A | 120.0° | 120.1° |
| C15 | C16 | H16 | H16B | 120.0° | 119.9° |
| C15 | C16 | H16A | H16B | 120.0° | 119.9° |
| H15 | C15 | C16 | H16 | 56.2° | 179.9° |
| H15 | C15 | C16 | H16A | 63.9° | 59.8° |
| H15 | C15 | C16 | H16B | 176.1° | 60.1° |
| H16 | C16 | H16A | H16B | 119.9° | 120.0° |
