A1JJR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.49Å | |
| C7 | C8 | doub | 1.40Å | 1.47Å | Aromatic |
| C8 | N9 | sing | 1.33Å | 1.35Å | Aromatic |
| N9 | C10 | doub | 1.32Å | 1.34Å | Aromatic |
| C10 | N11 | sing | 1.32Å | 1.34Å | Aromatic |
| N11 | C12 | doub | 1.33Å | 1.32Å | Aromatic |
| C12 | O13 | sing | 1.36Å | 1.35Å | |
| O13 | C14 | sing | 1.43Å | 1.44Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C15 | O16 | sing | 1.43Å | 1.44Å | |
| O16 | C17 | sing | 1.35Å | 1.34Å | |
| C17 | N18 | doub | 1.32Å | 1.33Å | Aromatic |
| N18 | C19 | sing | 1.32Å | 1.34Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C21 | N22 | doub | 1.32Å | 1.34Å | Aromatic |
| C20 | BR23 | sing | 1.89Å | 1.89Å | |
| C8 | N24 | sing | 1.38Å | 1.40Å | |
| N24 | S25 | sing | 1.66Å | 1.64Å | |
| S25 | O26 | doub | 1.42Å | 1.39Å | |
| S25 | O27 | doub | 1.42Å | 1.48Å | |
| S25 | N28 | sing | 1.66Å | 1.77Å | |
| C3 | BR29 | sing | 1.89Å | 1.91Å | |
| C6 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| N22 | C17 | sing | 1.32Å | 1.33Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| N24 | H24 | sing | 0.97Å | 1.00Å | |
| N28 | H28A | sing | 0.97Å | 1.00Å | |
| N28 | H28B | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 119.2° | 120.1° |
| C2 | C1 | C6 | 121.2° | 119.9° |
| C1 | C2 | H2 | 120.4° | 120.0° |
| C2 | C1 | H1 | 119.4° | 120.0° |
| C2 | C3 | C4 | 121.0° | 120.2° |
| C2 | C3 | BR29 | 119.7° | 119.9° |
| C3 | C2 | H2 | 120.4° | 119.9° |
| C3 | C4 | C5 | 119.0° | 120.2° |
| C4 | C3 | BR29 | 119.2° | 119.9° |
| C3 | C4 | H4 | 120.5° | 119.9° |
| C4 | C5 | C6 | 121.4° | 119.8° |
| C5 | C4 | H4 | 120.5° | 119.9° |
| C4 | C5 | H5 | 119.3° | 120.0° |
| C5 | C6 | C7 | 120.7° | 120.1° |
| C5 | C6 | C1 | 118.1° | 119.8° |
| C6 | C5 | H5 | 119.3° | 120.1° |
| C6 | C7 | C8 | 124.1° | 121.0° |
| C7 | C6 | C1 | 120.9° | 120.1° |
| C6 | C7 | C12 | 121.2° | 120.9° |
| C7 | C8 | N9 | 121.3° | 118.8° |
| C7 | C8 | N24 | 121.6° | 120.6° |
| C8 | C7 | C12 | 114.7° | 118.1° |
| C8 | N9 | C10 | 115.7° | 121.0° |
| N9 | C8 | N24 | 116.9° | 120.6° |
| N9 | C10 | N11 | 128.4° | 122.1° |
| N9 | C10 | H10 | 115.8° | 118.9° |
| C10 | N11 | C12 | 116.3° | 121.0° |
| N11 | C10 | H10 | 115.8° | 118.9° |
| N11 | C12 | O13 | 119.7° | 120.6° |
| N11 | C12 | C7 | 123.6° | 118.9° |
| C12 | O13 | C14 | 118.5° | 117.0° |
| O13 | C12 | C7 | 116.7° | 120.5° |
| O13 | C14 | C15 | 113.0° | 109.5° |
| O13 | C14 | H14A | 108.6° | 109.5° |
| O13 | C14 | H14B | 108.6° | 109.5° |
| C14 | C15 | O16 | 113.5° | 109.4° |
| C15 | C14 | H14A | 108.6° | 109.4° |
| C15 | C14 | H14B | 108.6° | 109.4° |
| C14 | C15 | H15A | 108.4° | 109.5° |
| C14 | C15 | H15B | 108.5° | 109.5° |
| C15 | O16 | C17 | 118.3° | 117.0° |
| O16 | C15 | H15A | 108.5° | 109.5° |
| O16 | C15 | H15B | 108.5° | 109.4° |
| O16 | C17 | N18 | 117.3° | 119.2° |
| O16 | C17 | N22 | 114.4° | 119.2° |
| C17 | N18 | C19 | 115.1° | 120.8° |
| N18 | C17 | N22 | 128.2° | 121.6° |
| N18 | C19 | C20 | 121.9° | 119.1° |
| N18 | C19 | H19 | 119.0° | 120.5° |
| C19 | C20 | C21 | 117.7° | 118.5° |
| C19 | C20 | BR23 | 121.1° | 120.8° |
| C20 | C19 | H19 | 119.0° | 120.4° |
| C20 | C21 | N22 | 122.0° | 119.2° |
| C21 | C20 | BR23 | 121.2° | 120.8° |
| C20 | C21 | H21 | 119.0° | 120.4° |
| C21 | N22 | C17 | 115.1° | 120.8° |
| N22 | C21 | H21 | 119.0° | 120.4° |
| C8 | N24 | S25 | 123.9° | 120.0° |
| C8 | N24 | H24 | 105.7° | 120.0° |
| N24 | S25 | O26 | 103.6° | 106.4° |
| N24 | S25 | O27 | 105.9° | 106.4° |
| N24 | S25 | N28 | 102.7° | 107.2° |
| S25 | N24 | H24 | 105.7° | 120.0° |
| O26 | S25 | O27 | 121.7° | 123.1° |
| O26 | S25 | N28 | 107.0° | 106.4° |
| O27 | S25 | N28 | 113.7° | 106.4° |
| S25 | N28 | H28A | 109.5° | 120.0° |
| S25 | N28 | H28B | 109.4° | 120.0° |
| C6 | C1 | H1 | 119.4° | 120.1° |
| H14A | C14 | H14B | 109.5° | 109.4° |
| H15A | C15 | H15B | 109.5° | 109.5° |
| H28A | N28 | H28B | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H2 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.0° | 0.2° |
| C2 | C1 | C6 | C5 | 0.1° | 0.6° |
| C2 | C1 | C6 | C7 | 173.9° | 179.8° |
| C1 | C2 | C3 | BR29 | 179.2° | 179.7° |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | BR29 | 179.2° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C2 | C1 | C6 | 0.1° | 0.1° |
| C2 | C3 | C4 | H4 | 179.8° | 179.5° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.5° |
| C3 | C4 | C5 | C6 | 0.3° | 0.5° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C3 | C4 | C5 | H5 | 179.7° | 179.5° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 173.8° | 180.0° |
| C5 | C4 | C3 | BR29 | 179.1° | 180.0° |
| C4 | C5 | C6 | C1 | 0.3° | 0.8° |
| C5 | C6 | C7 | C1 | 173.9° | 179.2° |
| C5 | C6 | C7 | C8 | 136.2° | 114.9° |
| C5 | C6 | C7 | C12 | 46.1° | 65.0° |
| C6 | C5 | C4 | H4 | 179.7° | 180.0° |
| C5 | C6 | C1 | H1 | 179.9° | 179.4° |
| C6 | C7 | C8 | C12 | 177.8° | 180.0° |
| C6 | C7 | C8 | N9 | 176.3° | 180.0° |
| C6 | C7 | C12 | N11 | 176.8° | 179.5° |
| C6 | C7 | C12 | O13 | 2.8° | 0.2° |
| C6 | C7 | C8 | N24 | 7.4° | 0.3° |
| C7 | C6 | C5 | H5 | 6.2° | 0.1° |
| C7 | C6 | C1 | H1 | 6.1° | 0.3° |
| C7 | C8 | N9 | N24 | 176.4° | 179.7° |
| C7 | C8 | N9 | C10 | 1.1° | 0.3° |
| C8 | C7 | C12 | N11 | 1.1° | 0.5° |
| C8 | C7 | C12 | O13 | 179.3° | 179.7° |
| C7 | C8 | N24 | S25 | 171.5° | 179.7° |
| C8 | C7 | C6 | C1 | 49.9° | 64.2° |
| C7 | C8 | N24 | H24 | 66.6° | 0.3° |
| C8 | N9 | C10 | N11 | 0.4° | 0.0° |
| N9 | C8 | N24 | S25 | 4.9° | 0.0° |
| N9 | C8 | C7 | C12 | 1.5° | 0.1° |
| C8 | N9 | C10 | H10 | 179.6° | 180.0° |
| N9 | C8 | N24 | H24 | 117.0° | 180.0° |
| N9 | C10 | N11 | H10 | 180.0° | 180.0° |
| N9 | C10 | N11 | C12 | 0.0° | 0.6° |
| C10 | N9 | C8 | N24 | 175.3° | 180.0° |
| C10 | N11 | C12 | O13 | 180.0° | 179.9° |
| C10 | N11 | C12 | C7 | 0.4° | 0.8° |
| N11 | C12 | O13 | C7 | 179.6° | 179.2° |
| N11 | C12 | O13 | C14 | 6.9° | 0.0° |
| C12 | N11 | C10 | H10 | 180.0° | 179.4° |
| C12 | O13 | C14 | C15 | 169.6° | 180.0° |
| C12 | O13 | C14 | H14A | 69.9° | 60.0° |
| C12 | O13 | C14 | H14B | 49.1° | 60.1° |
| O13 | C14 | C15 | H14A | 120.5° | 120.1° |
| O13 | C14 | C15 | H14B | 120.5° | 120.0° |
| O13 | C14 | C15 | O16 | 16.8° | 65.0° |
| C14 | O13 | C12 | C7 | 173.5° | 179.2° |
| O13 | C14 | H14A | H14B | 118.4° | 120.1° |
| O13 | C14 | C15 | H15A | 103.8° | 175.0° |
| O13 | C14 | C15 | H15B | 137.4° | 54.9° |
| C14 | C15 | O16 | H15A | 120.6° | 120.0° |
| C14 | C15 | O16 | H15B | 120.6° | 120.0° |
| C14 | C15 | O16 | C17 | 95.5° | 180.0° |
| C15 | C14 | H14A | H14B | 118.4° | 119.9° |
| C14 | C15 | H15A | H15B | 118.2° | 120.0° |
| C15 | O16 | C17 | N18 | 14.5° | 180.0° |
| C15 | O16 | C17 | N22 | 163.1° | 0.2° |
| O16 | C15 | C14 | H14A | 137.3° | 55.1° |
| O16 | C15 | C14 | H14B | 103.7° | 175.0° |
| O16 | C15 | H15A | H15B | 118.2° | 120.0° |
| O16 | C17 | N18 | N22 | 177.1° | 179.8° |
| O16 | C17 | N18 | C19 | 177.2° | 180.0° |
| O16 | C17 | N22 | C21 | 177.2° | 179.7° |
| C17 | O16 | C15 | H15A | 25.0° | 60.0° |
| C17 | O16 | C15 | H15B | 143.9° | 60.1° |
| C17 | N18 | C19 | C20 | 0.0° | 0.0° |
| N18 | C17 | N22 | C21 | 0.0° | 0.5° |
| C17 | N18 | C19 | H19 | 180.0° | 180.0° |
| N18 | C19 | C20 | H19 | 180.0° | 180.0° |
| N18 | C19 | C20 | C21 | 0.1° | 0.0° |
| N18 | C19 | C20 | BR23 | 178.9° | 180.0° |
| C19 | N18 | C17 | N22 | 0.1° | 0.2° |
| C19 | C20 | C21 | BR23 | 179.0° | 179.9° |
| C19 | C20 | C21 | N22 | 0.2° | 0.3° |
| C19 | C20 | C21 | H21 | 179.8° | 180.0° |
| C20 | C21 | N22 | H21 | 180.0° | 179.7° |
| C20 | C21 | N22 | C17 | 0.2° | 0.5° |
| C21 | C20 | C19 | H19 | 179.9° | 180.0° |
| N22 | C21 | C20 | BR23 | 178.8° | 179.8° |
| BR23 | C20 | C19 | H19 | 1.1° | 0.1° |
| BR23 | C20 | C21 | H21 | 1.3° | 0.1° |
| C8 | N24 | S25 | H24 | 122.0° | 180.0° |
| C8 | N24 | S25 | O26 | 69.2° | 178.6° |
| C8 | N24 | S25 | O27 | 59.9° | 48.6° |
| C8 | N24 | S25 | N28 | 179.4° | 65.0° |
| N24 | C8 | C7 | C12 | 174.8° | 179.7° |
| N24 | S25 | O26 | O27 | 118.7° | 122.9° |
| N24 | S25 | O26 | N28 | 108.2° | 114.1° |
| N24 | S25 | O27 | N28 | 112.0° | 114.1° |
| N24 | S25 | N28 | H28A | 180.0° | 150.0° |
| N24 | S25 | N28 | H28B | 60.0° | 30.0° |
| O26 | S25 | O27 | N28 | 130.3° | 123.0° |
| O26 | S25 | N24 | H24 | 168.8° | 1.4° |
| O26 | S25 | N28 | H28A | 71.2° | 36.5° |
| O26 | S25 | N28 | H28B | 168.8° | 143.6° |
| O27 | S25 | N24 | H24 | 62.0° | 131.4° |
| O27 | S25 | N28 | H28A | 66.1° | 96.4° |
| O27 | S25 | N28 | H28B | 53.9° | 83.5° |
| N28 | S25 | N24 | H24 | 57.5° | 115.0° |
| S25 | N28 | H28A | H28B | 120.0° | 179.9° |
| BR29 | C3 | C2 | H2 | 0.7° | 0.0° |
| BR29 | C3 | C4 | H4 | 1.0° | 0.6° |
| C1 | C6 | C7 | C12 | 127.8° | 115.8° |
| C6 | C1 | C2 | H2 | 179.9° | 179.7° |
| C1 | C6 | C5 | H5 | 179.7° | 179.2° |
| C17 | N22 | C21 | H21 | 179.8° | 179.8° |
| H2 | C2 | C1 | H1 | 0.1° | 0.3° |
| H4 | C4 | C5 | H5 | 0.3° | 0.0° |
| H14A | C14 | C15 | H15A | 16.7° | 64.9° |
| H14A | C14 | C15 | H15B | 102.1° | 175.0° |
| H14B | C14 | C15 | H15A | 135.7° | 55.0° |
| H14B | C14 | C15 | H15B | 16.9° | 65.1° |
