RZX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.40Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.37Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.49Å | Aromatic |
| C2 | N9 | sing | 1.36Å | 1.35Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | N7 | sing | 1.38Å | 1.35Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| N7 | C8 | sing | 1.36Å | 1.35Å | Aromatic |
| C8 | N9 | doub | 1.30Å | 1.35Å | Aromatic |
| C8 | S10 | sing | 1.76Å | 1.70Å | |
| S10 | C11 | sing | 1.81Å | 1.73Å | |
| S10 | O18 | doub | 1.42Å | 1.51Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | N13 | doub | 1.32Å | 1.34Å | Aromatic |
| C12 | C17 | sing | 1.38Å | 1.42Å | Aromatic |
| N13 | C14 | sing | 1.32Å | 1.34Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.41Å | Aromatic |
| C16 | O19 | sing | 1.36Å | 1.39Å | |
| C17 | C25 | sing | 1.51Å | 1.52Å | |
| O19 | C20 | sing | 1.43Å | 1.43Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| C22 | O23 | sing | 1.43Å | 1.43Å | |
| O23 | C24 | sing | 1.43Å | 1.43Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| 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 | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C24 | H24B | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C25 | H25B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.0° | 119.9° |
| C1 | C2 | C3 | 119.3° | 119.5° |
| C1 | C2 | N9 | 133.3° | 133.6° |
| C2 | C1 | H1 | 120.5° | 120.0° |
| C1 | C6 | C5 | 122.3° | 120.6° |
| C6 | C1 | H1 | 120.5° | 120.0° |
| C1 | C6 | H6 | 118.9° | 119.7° |
| C3 | C2 | N9 | 107.4° | 106.9° |
| C2 | C3 | C4 | 119.0° | 119.8° |
| C2 | C3 | N7 | 107.3° | 106.0° |
| C2 | N9 | C8 | 104.6° | 109.7° |
| C4 | C3 | N7 | 133.6° | 134.1° |
| C3 | C4 | C5 | 120.0° | 119.7° |
| C3 | C4 | H4 | 120.0° | 120.1° |
| C3 | N7 | C8 | 104.6° | 107.3° |
| C3 | N7 | HN7 | 127.7° | 126.4° |
| C4 | C5 | C6 | 120.4° | 120.5° |
| C5 | C4 | H4 | 120.0° | 120.2° |
| C4 | C5 | H5 | 119.8° | 119.8° |
| C6 | C5 | H5 | 119.8° | 119.8° |
| C5 | C6 | H6 | 118.9° | 119.7° |
| N7 | C8 | N9 | 116.1° | 110.1° |
| N7 | C8 | S10 | 119.6° | 125.0° |
| C8 | N7 | HN7 | 127.7° | 126.3° |
| N9 | C8 | S10 | 124.2° | 125.0° |
| C8 | S10 | C11 | 122.1° | 103.0° |
| C8 | S10 | O18 | 107.5° | 103.0° |
| C11 | S10 | O18 | 101.9° | 109.5° |
| S10 | C11 | C12 | 124.9° | 109.5° |
| S10 | C11 | H11 | 104.6° | 109.5° |
| S10 | C11 | H11A | 104.7° | 109.5° |
| C11 | C12 | N13 | 111.8° | 119.6° |
| C11 | C12 | C17 | 129.0° | 119.6° |
| C12 | C11 | H11 | 104.6° | 109.4° |
| C12 | C11 | H11A | 104.6° | 109.4° |
| N13 | C12 | C17 | 119.2° | 120.8° |
| C12 | N13 | C14 | 122.2° | 121.9° |
| C12 | C17 | C16 | 119.0° | 119.1° |
| C12 | C17 | C25 | 123.2° | 120.4° |
| N13 | C14 | C15 | 121.8° | 120.8° |
| N13 | C14 | H14 | 119.1° | 119.6° |
| C14 | C15 | C16 | 118.4° | 119.1° |
| C15 | C14 | H14 | 119.1° | 119.6° |
| C14 | C15 | H15 | 120.8° | 120.5° |
| C15 | C16 | C17 | 119.4° | 118.3° |
| C15 | C16 | O19 | 118.4° | 120.9° |
| C16 | C15 | H15 | 120.8° | 120.4° |
| C17 | C16 | O19 | 122.1° | 120.9° |
| C16 | C17 | C25 | 117.8° | 120.4° |
| C16 | O19 | C20 | 121.5° | 117.0° |
| C17 | C25 | H25 | 109.5° | 109.4° |
| C17 | C25 | H25A | 109.5° | 109.5° |
| C17 | C25 | H25B | 109.5° | 109.5° |
| O19 | C20 | C21 | 107.6° | 109.5° |
| O19 | C20 | H20 | 110.1° | 109.5° |
| O19 | C20 | H20A | 110.1° | 109.5° |
| C20 | C21 | C22 | 112.3° | 109.5° |
| C21 | C20 | H20 | 110.1° | 109.5° |
| C21 | C20 | H20A | 110.1° | 109.5° |
| C20 | C21 | H21 | 108.5° | 109.5° |
| C20 | C21 | H21A | 108.5° | 109.4° |
| C21 | C22 | O23 | 105.9° | 109.4° |
| C22 | C21 | H21 | 108.5° | 109.5° |
| C22 | C21 | H21A | 108.5° | 109.5° |
| C21 | C22 | H22 | 110.7° | 109.5° |
| C21 | C22 | H22A | 110.7° | 109.5° |
| C22 | O23 | C24 | 112.6° | 114.0° |
| O23 | C22 | H22 | 110.7° | 109.5° |
| O23 | C22 | H22A | 110.7° | 109.4° |
| O23 | C24 | H24 | 109.5° | 109.5° |
| O23 | C24 | H24A | 109.5° | 109.4° |
| O23 | C24 | H24B | 109.4° | 109.5° |
| H11 | C11 | H11A | 113.8° | 109.5° |
| H20 | C20 | H20A | 108.8° | 109.4° |
| H21 | C21 | H21A | 110.4° | 109.4° |
| H22 | C22 | H22A | 108.3° | 109.5° |
| H24 | C24 | H24A | 109.5° | 109.4° |
| H24 | C24 | H24B | 109.5° | 109.5° |
| H24A | C24 | H24B | 109.5° | 109.5° |
| H25 | C25 | H25A | 109.4° | 109.4° |
| H25 | C25 | H25B | 109.5° | 109.5° |
| H25A | C25 | H25B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | N9 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C1 | C2 | C3 | N7 | 179.8° | 180.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.0° |
| C1 | C2 | N9 | C8 | 179.7° | 180.0° |
| C2 | C1 | C6 | H6 | 179.7° | 180.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.1° |
| C6 | C1 | C2 | N9 | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.5° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.5° | 180.0° |
| C2 | C3 | C4 | N7 | 179.7° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C2 | C3 | N7 | C8 | 0.6° | 0.1° |
| C3 | C2 | N9 | C8 | 0.4° | 0.0° |
| C3 | C2 | C1 | H1 | 179.8° | 179.7° |
| C2 | C3 | C4 | H4 | 179.8° | 180.0° |
| C2 | C3 | N7 | HN7 | 179.4° | 180.0° |
| N9 | C2 | C3 | C4 | 179.7° | 180.0° |
| N9 | C2 | C3 | N7 | 0.1° | 0.1° |
| C2 | N9 | C8 | N7 | 0.9° | 0.0° |
| C2 | N9 | C8 | S10 | 178.3° | 180.0° |
| N9 | C2 | C1 | H1 | 0.1° | 0.2° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C4 | C3 | N7 | C8 | 179.1° | 180.0° |
| C3 | C4 | C5 | H5 | 179.7° | 180.0° |
| C4 | C3 | N7 | HN7 | 0.9° | 0.1° |
| N7 | C3 | C4 | C5 | 179.9° | 179.9° |
| C3 | N7 | C8 | HN7 | 180.0° | 179.9° |
| C3 | N7 | C8 | N9 | 0.9° | 0.0° |
| C3 | N7 | C8 | S10 | 178.4° | 180.0° |
| N7 | C3 | C4 | H4 | 0.1° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.5° | 180.0° |
| C5 | C6 | C1 | H1 | 179.7° | 179.7° |
| C6 | C5 | C4 | H4 | 179.7° | 180.0° |
| N7 | C8 | N9 | S10 | 177.4° | 180.0° |
| N7 | C8 | S10 | C11 | 167.8° | 89.9° |
| N7 | C8 | S10 | O18 | 75.3° | 156.2° |
| N9 | C8 | S10 | C11 | 14.9° | 90.0° |
| N9 | C8 | S10 | O18 | 102.0° | 23.9° |
| N9 | C8 | N7 | HN7 | 179.1° | 180.0° |
| C8 | S10 | C11 | O18 | 119.6° | 109.1° |
| C8 | S10 | C11 | C12 | 2.9° | 180.0° |
| S10 | C8 | N7 | HN7 | 1.6° | 0.1° |
| C8 | S10 | C11 | H11 | 122.9° | 60.0° |
| C8 | S10 | C11 | H11A | 117.2° | 60.0° |
| S10 | C11 | C12 | H11 | 120.0° | 120.0° |
| S10 | C11 | C12 | H11A | 120.0° | 120.0° |
| S10 | C11 | C12 | N13 | 139.3° | 90.0° |
| S10 | C11 | C12 | C17 | 43.2° | 90.2° |
| S10 | C11 | H11 | H11A | 113.6° | 120.0° |
| O18 | S10 | C11 | C12 | 116.7° | 70.9° |
| O18 | S10 | C11 | H11 | 3.3° | 169.1° |
| O18 | S10 | C11 | H11A | 123.2° | 49.1° |
| C11 | C12 | N13 | C17 | 177.8° | 179.8° |
| C11 | C12 | N13 | C14 | 179.9° | 180.0° |
| C11 | C12 | C17 | C16 | 179.0° | 179.7° |
| C11 | C12 | C17 | C25 | 1.7° | 0.1° |
| C12 | C11 | H11 | H11A | 113.6° | 119.9° |
| C12 | N13 | C14 | C15 | 1.7° | 0.1° |
| N13 | C12 | C17 | C16 | 1.7° | 0.5° |
| N13 | C12 | C17 | C25 | 179.1° | 179.7° |
| N13 | C12 | C11 | H11 | 100.7° | 30.1° |
| N13 | C12 | C11 | H11A | 19.3° | 150.0° |
| C12 | N13 | C14 | H14 | 178.2° | 180.0° |
| C17 | C12 | N13 | C14 | 2.3° | 0.2° |
| C12 | C17 | C16 | C15 | 0.5° | 0.4° |
| C12 | C17 | C16 | C25 | 179.3° | 179.8° |
| C12 | C17 | C16 | O19 | 179.3° | 179.8° |
| C17 | C12 | C11 | H11 | 76.8° | 149.8° |
| C17 | C12 | C11 | H11A | 163.2° | 29.8° |
| C12 | C17 | C25 | H25 | 90.4° | 90.0° |
| C12 | C17 | C25 | H25A | 149.6° | 150.0° |
| C12 | C17 | C25 | H25B | 29.6° | 30.0° |
| N13 | C14 | C15 | H14 | 180.0° | 179.9° |
| N13 | C14 | C15 | C16 | 0.4° | 0.1° |
| N13 | C14 | C15 | H15 | 179.5° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.2° | 0.2° |
| C14 | C15 | C16 | O19 | 179.9° | 180.0° |
| C15 | C16 | C17 | O19 | 179.7° | 179.8° |
| C15 | C16 | C17 | C25 | 179.8° | 179.7° |
| C15 | C16 | O19 | C20 | 64.9° | 0.0° |
| C16 | C15 | C14 | H14 | 179.5° | 180.0° |
| C17 | C16 | O19 | C20 | 115.4° | 179.8° |
| C17 | C16 | C15 | H15 | 179.9° | 179.7° |
| C16 | C17 | C25 | H25 | 90.3° | 89.8° |
| C16 | C17 | C25 | H25A | 29.7° | 30.2° |
| C16 | C17 | C25 | H25B | 149.7° | 150.2° |
| O19 | C16 | C17 | C25 | 0.0° | 0.0° |
| C16 | O19 | C20 | C21 | 86.3° | 180.0° |
| O19 | C16 | C15 | H15 | 0.1° | 0.0° |
| C16 | O19 | C20 | H20 | 33.7° | 60.0° |
| C16 | O19 | C20 | H20A | 153.7° | 60.0° |
| C17 | C25 | H25 | H25A | 120.0° | 120.0° |
| C17 | C25 | H25 | H25B | 120.0° | 120.0° |
| C17 | C25 | H25A | H25B | 120.0° | 120.0° |
| O19 | C20 | C21 | H20 | 120.0° | 120.1° |
| O19 | C20 | C21 | H20A | 120.0° | 120.0° |
| O19 | C20 | C21 | C22 | 178.4° | 180.0° |
| O19 | C20 | H20 | H20A | 120.8° | 120.0° |
| O19 | C20 | C21 | H21 | 61.6° | 60.0° |
| O19 | C20 | C21 | H21A | 58.4° | 60.0° |
| C20 | C21 | C22 | H21 | 120.0° | 120.0° |
| C20 | C21 | C22 | H21A | 120.0° | 120.0° |
| C20 | C21 | C22 | O23 | 145.0° | 180.0° |
| C21 | C20 | H20 | H20A | 120.8° | 120.0° |
| C20 | C21 | H21 | H21A | 118.9° | 120.0° |
| C20 | C21 | C22 | H22 | 25.0° | 60.0° |
| C20 | C21 | C22 | H22A | 95.0° | 60.0° |
| C21 | C22 | O23 | H22 | 120.0° | 120.0° |
| C21 | C22 | O23 | H22A | 120.0° | 120.0° |
| C21 | C22 | O23 | C24 | 137.1° | 180.0° |
| C22 | C21 | C20 | H20 | 58.3° | 60.0° |
| C22 | C21 | C20 | H20A | 61.6° | 59.9° |
| C22 | C21 | H21 | H21A | 118.8° | 120.0° |
| C21 | C22 | H22 | H22A | 121.5° | 120.1° |
| O23 | C22 | C21 | H21 | 95.0° | 60.0° |
| O23 | C22 | C21 | H21A | 25.0° | 60.0° |
| O23 | C22 | H22 | H22A | 121.5° | 120.0° |
| C22 | O23 | C24 | H24 | 180.0° | 59.9° |
| C22 | O23 | C24 | H24A | 60.0° | 60.0° |
| C22 | O23 | C24 | H24B | 60.0° | 180.0° |
| C24 | O23 | C22 | H22 | 17.1° | 60.0° |
| C24 | O23 | C22 | H22A | 102.9° | 60.1° |
| O23 | C24 | H24 | H24A | 120.0° | 119.9° |
| O23 | C24 | H24 | H24B | 120.0° | 120.0° |
| O23 | C24 | H24A | H24B | 120.0° | 120.0° |
| H1 | C1 | C6 | H6 | 0.3° | 0.2° |
| H4 | C4 | C5 | H5 | 0.3° | 0.0° |
| H5 | C5 | C6 | H6 | 0.5° | 0.0° |
| H14 | C14 | C15 | H15 | 0.5° | 0.1° |
| H20 | C20 | C21 | H21 | 178.3° | 180.0° |
| H20 | C20 | C21 | H21A | 61.7° | 60.1° |
| H20A | C20 | C21 | H21 | 58.4° | 60.1° |
| H20A | C20 | C21 | H21A | 178.4° | 180.0° |
| H21 | C21 | C22 | H22 | 145.0° | 179.9° |
| H21 | C21 | C22 | H22A | 25.0° | 60.0° |
| H21A | C21 | C22 | H22 | 95.0° | 60.0° |
| H21A | C21 | C22 | H22A | 145.0° | 180.0° |
| H24 | C24 | H24A | H24B | 120.0° | 120.1° |
| H25 | C25 | H25A | H25B | 120.0° | 120.0° |
