3Q3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | doub | 1.35Å | 1.38Å | Aromatic |
| C10 | C4 | sing | 1.41Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | C5 | sing | 1.41Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C13 | doub | 1.39Å | 1.37Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | C7 | sing | 1.39Å | 1.37Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C12 | sing | 1.41Å | 1.38Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | C10 | sing | 1.47Å | 1.38Å | Aromatic |
| C10 | C16 | doub | 1.39Å | 1.42Å | Aromatic |
| C14 | C11 | sing | 1.48Å | 1.45Å | Aromatic |
| N26 | C12 | doub | 1.32Å | 1.37Å | Aromatic |
| C13 | N30 | sing | 1.40Å | 1.40Å | |
| N23 | C14 | doub | 1.33Å | 1.34Å | Aromatic |
| N24 | C15 | sing | 1.33Å | 1.34Å | Aromatic |
| C15 | N27 | sing | 1.39Å | 1.42Å | |
| N25 | C16 | sing | 1.34Å | 1.34Å | Aromatic |
| C16 | N28 | sing | 1.39Å | 1.36Å | |
| N29 | C17 | sing | 1.38Å | 1.40Å | |
| C17 | N24 | doub | 1.32Å | 1.34Å | Aromatic |
| C17 | N23 | sing | 1.32Å | 1.34Å | Aromatic |
| N30 | C18 | sing | 1.35Å | 1.38Å | |
| C18 | C22 | sing | 1.51Å | 1.50Å | |
| C18 | O31 | doub | 1.21Å | 1.22Å | |
| N27 | C19 | sing | 1.47Å | 1.44Å | |
| C21 | C19 | sing | 1.53Å | 1.52Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C22 | C20 | sing | 1.53Å | 1.52Å | |
| C20 | N27 | sing | 1.47Å | 1.45Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| O32 | C21 | sing | 1.43Å | 1.43Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C22 | O32 | sing | 1.43Å | 1.43Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| N26 | N25 | sing | 1.40Å | 1.34Å | Aromatic |
| N28 | HN28 | sing | 0.97Å | 1.00Å | |
| N28 | HN2A | sing | 0.97Å | 1.00Å | |
| N29 | HN29 | sing | 0.97Å | 1.00Å | |
| N29 | HN2B | sing | 0.97Å | 1.00Å | |
| N30 | HN30 | sing | 0.97Å | 1.00Å | |
| N25 | HN25 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 120.0° | 120.1° |
| C2 | C1 | H1 | 120.0° | 120.0° |
| C1 | C2 | C6 | 120.1° | 120.1° |
| C1 | C2 | H2 | 120.0° | 120.0° |
| C3 | C1 | H1 | 120.0° | 119.9° |
| C1 | C3 | C7 | 119.9° | 120.0° |
| C1 | C3 | H3 | 120.1° | 120.0° |
| C6 | C2 | H2 | 119.9° | 119.9° |
| C2 | C6 | C13 | 119.7° | 119.9° |
| C2 | C6 | H6 | 120.2° | 120.1° |
| C7 | C3 | H3 | 120.1° | 120.0° |
| C3 | C7 | C13 | 119.9° | 120.0° |
| C3 | C7 | H7 | 120.0° | 120.0° |
| C5 | C4 | C10 | 116.9° | 119.8° |
| C5 | C4 | H4 | 121.6° | 120.1° |
| C4 | C5 | C11 | 123.3° | 121.6° |
| C4 | C5 | H5 | 118.4° | 119.2° |
| C10 | C4 | H4 | 121.5° | 120.1° |
| C4 | C10 | C12 | 118.9° | 119.1° |
| C4 | C10 | C16 | 135.9° | 134.6° |
| C11 | C5 | H5 | 118.3° | 119.2° |
| C5 | C11 | C8 | 120.1° | 121.3° |
| C5 | C11 | C14 | 121.6° | 119.4° |
| C13 | C6 | H6 | 120.1° | 120.0° |
| C6 | C13 | C7 | 120.4° | 119.8° |
| C6 | C13 | N30 | 119.4° | 120.1° |
| C13 | C7 | H7 | 120.0° | 120.0° |
| C7 | C13 | N30 | 120.2° | 120.1° |
| C11 | C8 | C12 | 116.2° | 119.4° |
| C11 | C8 | H8 | 121.9° | 120.3° |
| C8 | C11 | C14 | 118.3° | 119.3° |
| C12 | C8 | H8 | 121.9° | 120.3° |
| C8 | C12 | C10 | 124.6° | 118.7° |
| C8 | C12 | N26 | 130.1° | 134.5° |
| C15 | C9 | C14 | 117.4° | 118.4° |
| C15 | C9 | H9 | 121.3° | 120.8° |
| C9 | C15 | N24 | 121.4° | 119.1° |
| C9 | C15 | N27 | 119.4° | 120.5° |
| C14 | C9 | H9 | 121.3° | 120.8° |
| C9 | C14 | C11 | 123.3° | 120.5° |
| C9 | C14 | N23 | 121.8° | 119.0° |
| C12 | C10 | C16 | 105.2° | 106.3° |
| C10 | C12 | N26 | 105.3° | 106.8° |
| C10 | C16 | N25 | 111.3° | 107.7° |
| C10 | C16 | N28 | 123.2° | 126.1° |
| C11 | C14 | N23 | 114.9° | 120.5° |
| C12 | N26 | N25 | 114.0° | 109.2° |
| C13 | N30 | C18 | 120.1° | 120.0° |
| C13 | N30 | HN30 | 119.9° | 120.0° |
| C14 | N23 | C17 | 117.2° | 120.8° |
| N24 | C15 | N27 | 119.1° | 120.4° |
| C15 | N24 | C17 | 117.5° | 120.9° |
| C15 | N27 | C19 | 116.5° | 111.0° |
| C15 | N27 | C20 | 117.1° | 111.0° |
| N25 | C16 | N28 | 125.4° | 126.1° |
| C16 | N25 | N26 | 104.1° | 110.0° |
| C16 | N25 | HN25 | 128.0° | 125.0° |
| C16 | N28 | HN28 | 109.5° | 120.0° |
| C16 | N28 | HN2A | 109.5° | 120.0° |
| N29 | C17 | N24 | 116.8° | 119.1° |
| N29 | C17 | N23 | 118.5° | 119.1° |
| C17 | N29 | HN29 | 109.5° | 120.0° |
| C17 | N29 | HN2B | 109.4° | 120.0° |
| N24 | C17 | N23 | 124.7° | 121.8° |
| N30 | C18 | C22 | 111.1° | 120.0° |
| N30 | C18 | O31 | 125.7° | 120.0° |
| C18 | N30 | HN30 | 120.0° | 120.0° |
| C22 | C18 | O31 | 123.1° | 120.0° |
| C18 | C22 | C20 | 110.4° | 109.5° |
| C18 | C22 | O32 | 104.5° | 109.5° |
| C18 | C22 | H22 | 112.3° | 109.5° |
| N27 | C19 | C21 | 101.5° | 109.3° |
| N27 | C19 | H19 | 112.2° | 109.5° |
| N27 | C19 | H19A | 112.2° | 109.5° |
| C19 | N27 | C20 | 113.2° | 110.8° |
| C21 | C19 | H19 | 112.2° | 109.5° |
| C21 | C19 | H19A | 112.2° | 109.5° |
| C19 | C21 | O32 | 109.7° | 109.2° |
| C19 | C21 | H21 | 109.4° | 109.5° |
| C19 | C21 | H21A | 109.4° | 109.5° |
| H19 | C19 | H19A | 106.6° | 109.5° |
| C22 | C20 | N27 | 101.1° | 109.2° |
| C22 | C20 | H20 | 112.4° | 109.5° |
| C22 | C20 | H20A | 112.4° | 109.5° |
| C20 | C22 | O32 | 110.0° | 109.2° |
| C20 | C22 | H22 | 107.0° | 109.5° |
| N27 | C20 | H20 | 112.4° | 109.5° |
| N27 | C20 | H20A | 112.4° | 109.5° |
| H20 | C20 | H20A | 106.4° | 109.5° |
| O32 | C21 | H21 | 109.4° | 109.5° |
| O32 | C21 | H21A | 109.4° | 109.6° |
| C21 | O32 | C22 | 111.2° | 113.7° |
| H21 | C21 | H21A | 109.5° | 109.5° |
| O32 | C22 | H22 | 112.7° | 109.6° |
| N26 | N25 | HN25 | 127.9° | 125.0° |
| HN28 | N28 | HN2A | 109.5° | 120.0° |
| HN29 | N29 | HN2B | 109.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | H1 | 180.0° | 179.7° |
| C1 | C2 | C6 | H2 | 180.0° | 180.0° |
| C2 | C1 | C3 | C7 | 0.1° | 0.2° |
| C2 | C1 | C3 | H3 | 179.9° | 179.7° |
| C1 | C2 | C6 | C13 | 0.0° | 0.0° |
| C1 | C2 | C6 | H6 | 179.9° | 180.0° |
| C3 | C1 | C2 | C6 | 0.1° | 0.0° |
| C3 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C3 | C7 | H3 | 180.0° | 180.0° |
| C1 | C3 | C7 | C13 | 0.1° | 0.5° |
| C1 | C3 | C7 | H7 | 179.9° | 180.0° |
| H1 | C1 | C2 | C6 | 179.9° | 179.7° |
| H1 | C1 | C2 | H2 | 0.1° | 0.3° |
| H1 | C1 | C3 | C7 | 180.0° | 179.9° |
| H1 | C1 | C3 | H3 | 0.0° | 0.0° |
| C2 | C6 | C13 | H6 | 180.0° | 180.0° |
| C2 | C6 | C13 | C7 | 0.1° | 0.3° |
| C2 | C6 | C13 | N30 | 180.0° | 180.0° |
| H2 | C2 | C6 | C13 | 180.0° | 180.0° |
| H2 | C2 | C6 | H6 | 0.0° | 0.0° |
| C3 | C7 | C13 | C6 | 0.1° | 0.5° |
| C3 | C7 | C13 | H7 | 180.0° | 179.5° |
| C3 | C7 | C13 | N30 | 180.0° | 179.8° |
| H3 | C3 | C7 | C13 | 179.9° | 179.5° |
| H3 | C3 | C7 | H7 | 0.1° | 0.0° |
| C5 | C4 | C10 | H4 | 180.0° | 179.7° |
| C4 | C5 | C11 | H5 | 180.0° | 180.0° |
| C4 | C5 | C11 | C8 | 0.5° | 0.0° |
| C5 | C4 | C10 | C12 | 0.1° | 0.3° |
| C5 | C4 | C10 | C16 | 179.9° | 179.7° |
| C4 | C5 | C11 | C14 | 177.7° | 179.8° |
| C10 | C4 | C5 | C11 | 0.5° | 0.3° |
| C10 | C4 | C5 | H5 | 179.5° | 179.7° |
| C4 | C10 | C12 | C8 | 0.8° | 0.0° |
| C4 | C10 | C12 | C16 | 180.0° | 180.0° |
| C4 | C10 | C12 | N26 | 179.7° | 179.9° |
| C4 | C10 | C16 | N25 | 179.4° | 179.9° |
| C4 | C10 | C16 | N28 | 0.0° | 0.0° |
| H4 | C4 | C5 | C11 | 179.5° | 180.0° |
| H4 | C4 | C5 | H5 | 0.5° | 0.0° |
| H4 | C4 | C10 | C12 | 179.9° | 180.0° |
| H4 | C4 | C10 | C16 | 0.1° | 0.0° |
| C5 | C11 | C8 | C14 | 178.2° | 179.7° |
| C5 | C11 | C8 | C12 | 0.2° | 0.3° |
| C5 | C11 | C8 | H8 | 179.8° | 180.0° |
| C5 | C11 | C14 | C9 | 2.4° | 0.2° |
| C5 | C11 | C14 | N23 | 176.4° | 179.7° |
| H5 | C5 | C11 | C8 | 179.5° | 180.0° |
| H5 | C5 | C11 | C14 | 2.3° | 0.3° |
| C6 | C13 | C7 | N30 | 179.9° | 179.7° |
| C6 | C13 | C7 | H7 | 179.8° | 180.0° |
| C6 | C13 | N30 | C18 | 144.2° | 33.3° |
| C6 | C13 | N30 | HN30 | 35.8° | 146.7° |
| H6 | C6 | C13 | C7 | 179.9° | 179.8° |
| H6 | C6 | C13 | N30 | 0.0° | 0.0° |
| C7 | C13 | N30 | C18 | 35.9° | 147.0° |
| C7 | C13 | N30 | HN30 | 144.1° | 33.1° |
| H7 | C7 | C13 | N30 | 0.0° | 0.3° |
| C11 | C8 | C12 | H8 | 180.0° | 179.7° |
| C8 | C11 | C14 | C9 | 179.4° | 179.9° |
| C11 | C8 | C12 | C10 | 0.8° | 0.3° |
| C11 | C8 | C12 | N26 | 179.4° | 179.9° |
| C8 | C11 | C14 | N23 | 1.8° | 0.0° |
| C8 | C12 | C10 | N26 | 178.9° | 179.8° |
| C8 | C12 | C10 | C16 | 179.2° | 180.0° |
| C12 | C8 | C11 | C14 | 178.4° | 180.0° |
| C8 | C12 | N26 | N25 | 178.8° | 180.0° |
| H8 | C8 | C12 | C10 | 179.2° | 180.0° |
| H8 | C8 | C11 | C14 | 1.6° | 0.2° |
| H8 | C8 | C12 | N26 | 0.6° | 0.2° |
| C15 | C9 | C14 | H9 | 180.0° | 179.8° |
| C15 | C9 | C14 | C11 | 179.3° | 179.7° |
| C15 | C9 | C14 | N23 | 0.6° | 0.2° |
| C9 | C15 | N24 | N27 | 176.8° | 180.0° |
| C9 | C15 | N24 | C17 | 1.2° | 0.0° |
| C9 | C15 | N27 | C19 | 23.9° | 56.4° |
| C9 | C15 | N27 | C20 | 162.5° | 180.0° |
| C9 | C14 | C11 | N23 | 178.8° | 179.9° |
| C14 | C9 | C15 | N24 | 1.2° | 0.2° |
| C14 | C9 | C15 | N27 | 178.0° | 179.8° |
| C9 | C14 | N23 | C17 | 0.2° | 0.0° |
| H9 | C9 | C14 | C11 | 0.6° | 0.1° |
| H9 | C9 | C14 | N23 | 179.3° | 180.0° |
| H9 | C9 | C15 | N24 | 178.8° | 180.0° |
| H9 | C9 | C15 | N27 | 2.0° | 0.0° |
| C12 | C10 | C16 | N25 | 0.6° | 0.1° |
| C12 | C10 | C16 | N28 | 180.0° | 180.0° |
| C10 | C12 | N26 | N25 | 0.0° | 0.2° |
| C16 | C10 | C12 | N26 | 0.3° | 0.2° |
| C10 | C16 | N25 | N28 | 179.5° | 179.9° |
| C10 | C16 | N25 | N26 | 0.6° | 0.0° |
| C10 | C16 | N28 | HN28 | 180.0° | 0.1° |
| C10 | C16 | N28 | HN2A | 60.0° | 179.9° |
| C10 | C16 | N25 | HN25 | 179.4° | 180.0° |
| C11 | C14 | N23 | C17 | 179.0° | 179.9° |
| C12 | N26 | N25 | C16 | 0.4° | 0.1° |
| C12 | N26 | N25 | HN25 | 179.6° | 179.9° |
| C13 | N30 | C18 | HN30 | 180.0° | 180.0° |
| C13 | N30 | C18 | C22 | 175.5° | 174.7° |
| C13 | N30 | C18 | O31 | 4.9° | 5.3° |
| C14 | N23 | C17 | N29 | 179.9° | 180.0° |
| C14 | N23 | C17 | N24 | 0.2° | 0.3° |
| C15 | N24 | C17 | N29 | 179.5° | 180.0° |
| C15 | N24 | C17 | N23 | 0.7° | 0.3° |
| N24 | C15 | N27 | C19 | 159.3° | 123.6° |
| N24 | C15 | N27 | C20 | 20.6° | 0.0° |
| N27 | C15 | N24 | C17 | 178.0° | 180.0° |
| C15 | N27 | C19 | C20 | 140.2° | 123.8° |
| C15 | N27 | C19 | C21 | 149.1° | 177.6° |
| C15 | N27 | C19 | H19 | 91.0° | 57.7° |
| C15 | N27 | C19 | H19A | 29.1° | 62.4° |
| C15 | N27 | C20 | C22 | 149.7° | 177.6° |
| C15 | N27 | C20 | H20 | 90.3° | 62.5° |
| C15 | N27 | C20 | H20A | 29.7° | 57.7° |
| C16 | N25 | N26 | HN25 | 180.0° | 180.0° |
| N25 | C16 | N28 | HN28 | 0.6° | 180.0° |
| N25 | C16 | N28 | HN2A | 119.4° | 0.1° |
| N28 | C16 | N25 | N26 | 180.0° | 179.9° |
| C16 | N28 | HN28 | HN2A | 120.0° | 179.9° |
| N28 | C16 | N25 | HN25 | 0.0° | 0.1° |
| N29 | C17 | N24 | N23 | 179.8° | 179.7° |
| C17 | N29 | HN29 | HN2B | 120.0° | 179.9° |
| N24 | C17 | N29 | HN29 | 0.0° | 0.1° |
| N24 | C17 | N29 | HN2B | 120.0° | 180.0° |
| N23 | C17 | N29 | HN29 | 179.8° | 179.8° |
| N23 | C17 | N29 | HN2B | 59.8° | 0.3° |
| N30 | C18 | C22 | O31 | 179.6° | 180.0° |
| N30 | C18 | C22 | C20 | 96.9° | 65.0° |
| N30 | C18 | C22 | O32 | 144.8° | 175.3° |
| N30 | C18 | C22 | H22 | 22.4° | 55.1° |
| C18 | C22 | C20 | O32 | 114.8° | 119.9° |
| C18 | C22 | C20 | H22 | 122.5° | 120.1° |
| C18 | C22 | C20 | N27 | 175.2° | 176.8° |
| C18 | C22 | C20 | H20 | 55.2° | 56.8° |
| C18 | C22 | C20 | H20A | 64.8° | 63.3° |
| C18 | C22 | O32 | C21 | 178.7° | 178.7° |
| C18 | C22 | O32 | H22 | 122.2° | 120.1° |
| C22 | C18 | N30 | HN30 | 4.5° | 5.2° |
| O31 | C18 | C22 | C20 | 83.5° | 115.0° |
| O31 | C18 | C22 | O32 | 34.8° | 4.8° |
| O31 | C18 | C22 | H22 | 157.2° | 124.9° |
| O31 | C18 | N30 | HN30 | 175.1° | 174.8° |
| N27 | C19 | C21 | H19 | 120.0° | 120.0° |
| N27 | C19 | C21 | H19A | 120.0° | 120.0° |
| N27 | C19 | H19 | H19A | 123.2° | 120.1° |
| C19 | N27 | C20 | C22 | 70.3° | 58.6° |
| C19 | N27 | C20 | H20 | 49.7° | 61.3° |
| C19 | N27 | C20 | H20A | 169.7° | 178.6° |
| N27 | C19 | C21 | O32 | 60.8° | 56.9° |
| N27 | C19 | C21 | H21 | 179.2° | 176.7° |
| N27 | C19 | C21 | H21A | 59.2° | 63.2° |
| C21 | C19 | H19 | H19A | 123.2° | 120.1° |
| C21 | C19 | N27 | C20 | 70.8° | 58.6° |
| C19 | C21 | O32 | H21 | 120.0° | 119.9° |
| C19 | C21 | O32 | H21A | 120.0° | 120.0° |
| C19 | C21 | H21 | H21A | 119.9° | 120.1° |
| C19 | C21 | O32 | C22 | 60.1° | 58.7° |
| H19 | C19 | N27 | C20 | 49.2° | 178.5° |
| H19 | C19 | C21 | O32 | 59.2° | 176.8° |
| H19 | C19 | C21 | H21 | 60.8° | 63.3° |
| H19 | C19 | C21 | H21A | 179.2° | 56.8° |
| H19A | C19 | N27 | C20 | 169.3° | 61.4° |
| H19A | C19 | C21 | O32 | 179.2° | 63.1° |
| H19A | C19 | C21 | H21 | 59.2° | 56.7° |
| H19A | C19 | C21 | H21A | 60.8° | 176.8° |
| C22 | C20 | N27 | H20 | 120.0° | 119.9° |
| C22 | C20 | N27 | H20A | 120.0° | 120.0° |
| C22 | C20 | H20 | H20A | 123.4° | 120.1° |
| C20 | C22 | O32 | C21 | 60.2° | 58.7° |
| C20 | C22 | O32 | H22 | 119.3° | 120.0° |
| N27 | C20 | H20 | H20A | 123.4° | 120.1° |
| N27 | C20 | C22 | O32 | 60.4° | 56.9° |
| N27 | C20 | C22 | H22 | 62.4° | 63.1° |
| H20 | C20 | C22 | O32 | 59.6° | 63.0° |
| H20 | C20 | C22 | H22 | 177.6° | 176.9° |
| H20A | C20 | C22 | O32 | 179.6° | 176.9° |
| H20A | C20 | C22 | H22 | 57.6° | 56.8° |
| O32 | C21 | H21 | H21A | 119.9° | 120.2° |
| C21 | O32 | C22 | H22 | 59.2° | 61.3° |
| H21 | C21 | O32 | C22 | 179.9° | 178.6° |
| H21A | C21 | O32 | C22 | 59.9° | 61.3° |
