X03
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | N2 | sing | 1.29Å | 1.42Å | Aromatic |
| N1 | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C3 | sing | 1.34Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.36Å | 1.38Å | Aromatic |
| C3 | C10 | sing | 1.51Å | 1.55Å | |
| C4 | C5 | sing | 1.41Å | 1.48Å | Aromatic |
| C4 | C13 | sing | 1.50Å | 1.54Å | |
| C5 | C6 | sing | 1.48Å | 1.48Å | |
| C6 | N7 | sing | 1.35Å | 1.35Å | |
| C6 | O9 | doub | 1.22Å | 1.24Å | |
| N7 | N8 | sing | 1.37Å | 1.43Å | |
| C10 | C11 | sing | 1.53Å | 1.60Å | |
| C11 | C12 | sing | 1.53Å | 1.62Å | |
| C12 | C13 | sing | 1.53Å | 1.60Å | |
| C12 | C14 | sing | 1.53Å | 1.66Å | |
| C14 | C15 | sing | 1.53Å | 1.62Å | |
| C14 | C17 | sing | 1.53Å | 1.58Å | |
| C14 | C18 | sing | 1.53Å | 1.56Å | |
| C15 | C16 | sing | 1.53Å | 1.48Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| N8 | HN8 | sing | 1.01Å | 1.00Å | |
| N8 | HN8A | sing | 1.01Å | 1.00Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | 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 | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | N1 | C5 | 109.5° | 110.1° |
| N1 | N2 | C3 | 108.0° | 110.0° |
| N1 | N2 | HN2 | 126.0° | 124.9° |
| N1 | C5 | C4 | 106.6° | 106.7° |
| N1 | C5 | C6 | 126.5° | 126.7° |
| N2 | C3 | C4 | 109.0° | 107.3° |
| N2 | C3 | C10 | 128.3° | 128.8° |
| C3 | N2 | HN2 | 126.0° | 125.1° |
| C4 | C3 | C10 | 122.7° | 123.9° |
| C3 | C4 | C5 | 106.9° | 105.9° |
| C3 | C4 | C13 | 122.7° | 124.6° |
| C3 | C10 | C11 | 114.8° | 108.3° |
| C3 | C10 | H10 | 107.7° | 109.6° |
| C3 | C10 | H10A | 107.7° | 109.7° |
| C5 | C4 | C13 | 130.3° | 129.5° |
| C4 | C5 | C6 | 126.8° | 126.6° |
| C4 | C13 | C12 | 114.7° | 108.3° |
| C4 | C13 | H13 | 107.7° | 109.7° |
| C4 | C13 | H13A | 107.8° | 109.7° |
| C5 | C6 | N7 | 119.7° | 120.0° |
| C5 | C6 | O9 | 120.3° | 120.0° |
| N7 | C6 | O9 | 120.0° | 120.0° |
| C6 | N7 | N8 | 121.5° | 120.0° |
| C6 | N7 | HN7 | 119.2° | 120.0° |
| N8 | N7 | HN7 | 119.2° | 120.0° |
| N7 | N8 | HN8 | 109.5° | 111.0° |
| N7 | N8 | HN8A | 109.5° | 111.0° |
| C10 | C11 | C12 | 115.2° | 109.7° |
| C11 | C10 | H10 | 107.7° | 109.7° |
| C11 | C10 | H10A | 107.7° | 109.7° |
| C10 | C11 | H11 | 107.6° | 109.5° |
| C10 | C11 | H11A | 107.6° | 109.4° |
| C11 | C12 | C13 | 106.5° | 109.5° |
| C11 | C12 | C14 | 117.1° | 109.5° |
| C12 | C11 | H11 | 107.6° | 109.5° |
| C12 | C11 | H11A | 107.6° | 109.4° |
| C11 | C12 | H12 | 107.3° | 109.4° |
| C13 | C12 | C14 | 112.0° | 109.5° |
| C13 | C12 | H12 | 112.9° | 109.4° |
| C12 | C13 | H13 | 107.8° | 109.7° |
| C12 | C13 | H13A | 107.7° | 109.8° |
| C12 | C14 | C15 | 110.0° | 109.5° |
| C12 | C14 | C17 | 110.5° | 109.5° |
| C12 | C14 | C18 | 112.3° | 109.4° |
| C14 | C12 | H12 | 101.1° | 109.5° |
| C15 | C14 | C17 | 110.1° | 109.5° |
| C15 | C14 | C18 | 107.3° | 109.4° |
| C14 | C15 | C16 | 106.4° | 109.5° |
| C14 | C15 | H15 | 110.5° | 109.5° |
| C14 | C15 | H15A | 110.5° | 109.4° |
| C17 | C14 | C18 | 106.6° | 109.5° |
| C14 | C17 | H17 | 109.5° | 109.5° |
| C14 | C17 | H17A | 109.5° | 109.4° |
| C14 | C17 | H17B | 109.5° | 109.4° |
| C14 | C18 | H18 | 109.5° | 109.5° |
| C14 | C18 | H18A | 109.5° | 109.4° |
| C14 | C18 | H18B | 109.5° | 109.5° |
| C16 | C15 | H15 | 110.5° | 109.5° |
| C16 | C15 | H15A | 110.5° | 109.4° |
| C15 | C16 | H16 | 109.5° | 109.5° |
| C15 | C16 | H16A | 109.5° | 109.5° |
| C15 | C16 | H16B | 109.5° | 109.5° |
| HN8 | N8 | HN8A | 109.5° | 111.1° |
| H10 | C10 | H10A | 111.1° | 109.7° |
| H11 | C11 | H11A | 111.2° | 109.4° |
| H13 | C13 | H13A | 111.1° | 109.7° |
| H15 | C15 | H15A | 108.4° | 109.4° |
| H16 | C16 | H16A | 109.5° | 109.4° |
| H16 | C16 | H16B | 109.5° | 109.5° |
| H16A | C16 | H16B | 109.5° | 109.4° |
| H17 | C17 | H17A | 109.5° | 109.5° |
| H17 | C17 | H17B | 109.5° | 109.5° |
| H17A | C17 | H17B | 109.4° | 109.4° |
| H18 | C18 | H18A | 109.5° | 109.5° |
| H18 | C18 | H18B | 109.4° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | N2 | C3 | HN2 | 180.0° | 179.9° |
| N1 | N2 | C3 | C4 | 0.4° | 0.1° |
| N1 | N2 | C3 | C10 | 179.4° | 179.7° |
| N2 | N1 | C5 | C4 | 0.5° | 0.0° |
| N2 | N1 | C5 | C6 | 179.6° | 179.9° |
| C5 | N1 | N2 | C3 | 0.6° | 0.0° |
| N1 | C5 | C4 | C3 | 0.2° | 0.1° |
| N1 | C5 | C4 | C6 | 179.9° | 180.0° |
| N1 | C5 | C4 | C13 | 179.5° | 179.8° |
| N1 | C5 | C6 | N7 | 1.1° | 0.0° |
| N1 | C5 | C6 | O9 | 179.0° | 179.9° |
| C5 | N1 | N2 | HN2 | 179.4° | 179.9° |
| N2 | C3 | C4 | C10 | 179.9° | 179.8° |
| N2 | C3 | C4 | C5 | 0.2° | 0.1° |
| N2 | C3 | C4 | C13 | 179.9° | 179.8° |
| N2 | C3 | C10 | C11 | 178.4° | 163.2° |
| N2 | C3 | C10 | H10 | 61.6° | 77.1° |
| N2 | C3 | C10 | H10A | 58.3° | 43.5° |
| C3 | C4 | C5 | C13 | 179.7° | 179.9° |
| C3 | C4 | C5 | C6 | 179.9° | 179.9° |
| C4 | C3 | C10 | C11 | 1.5° | 16.5° |
| C3 | C4 | C13 | C12 | 26.6° | 16.2° |
| C4 | C3 | N2 | HN2 | 179.5° | 179.8° |
| C4 | C3 | C10 | H10 | 118.5° | 103.1° |
| C4 | C3 | C10 | H10A | 121.5° | 136.3° |
| C3 | C4 | C13 | H13 | 93.4° | 103.5° |
| C3 | C4 | C13 | H13A | 146.6° | 135.9° |
| C10 | C3 | C4 | C5 | 179.7° | 179.7° |
| C10 | C3 | C4 | C13 | 0.0° | 0.3° |
| C3 | C10 | C11 | H10 | 120.0° | 119.6° |
| C3 | C10 | C11 | H10A | 120.0° | 119.8° |
| C3 | C10 | C11 | C12 | 29.5° | 49.9° |
| C10 | C3 | N2 | HN2 | 0.6° | 0.3° |
| C3 | C10 | H10 | H10A | 117.8° | 120.6° |
| C3 | C10 | C11 | H11 | 149.5° | 170.1° |
| C3 | C10 | C11 | H11A | 90.5° | 70.1° |
| C4 | C5 | C6 | N7 | 178.8° | 179.9° |
| C4 | C5 | C6 | O9 | 1.1° | 0.0° |
| C5 | C4 | C13 | C12 | 153.7° | 163.7° |
| C5 | C4 | C13 | H13 | 86.2° | 76.6° |
| C5 | C4 | C13 | H13A | 33.8° | 44.0° |
| C13 | C4 | C5 | C6 | 0.4° | 0.2° |
| C4 | C13 | C12 | C11 | 50.1° | 49.4° |
| C4 | C13 | C12 | H13 | 120.0° | 119.7° |
| C4 | C13 | C12 | H13A | 120.0° | 119.7° |
| C4 | C13 | C12 | C14 | 179.3° | 169.5° |
| C4 | C13 | C12 | H12 | 67.4° | 70.5° |
| C4 | C13 | H13 | H13A | 117.9° | 120.5° |
| C5 | C6 | N7 | O9 | 179.9° | 179.9° |
| C5 | C6 | N7 | N8 | 179.8° | 180.0° |
| C5 | C6 | N7 | HN7 | 0.2° | 0.1° |
| C6 | N7 | N8 | HN7 | 180.0° | 179.9° |
| C6 | N7 | N8 | HN8 | 180.0° | 180.0° |
| C6 | N7 | N8 | HN8A | 60.0° | 56.0° |
| O9 | C6 | N7 | N8 | 0.1° | 0.1° |
| O9 | C6 | N7 | HN7 | 179.9° | 180.0° |
| N7 | N8 | HN8 | HN8A | 120.0° | 124.0° |
| C10 | C11 | C12 | H11 | 120.0° | 120.1° |
| C10 | C11 | C12 | H11A | 120.0° | 120.0° |
| C10 | C11 | C12 | C13 | 52.1° | 70.0° |
| C10 | C11 | C12 | C14 | 178.3° | 169.9° |
| C11 | C10 | H10 | H10A | 117.8° | 120.6° |
| C10 | C11 | H11 | H11A | 117.7° | 119.9° |
| C10 | C11 | C12 | H12 | 69.0° | 50.0° |
| C11 | C12 | C13 | C14 | 129.2° | 120.1° |
| C11 | C12 | C13 | H12 | 117.4° | 119.9° |
| C11 | C12 | C14 | H12 | 116.1° | 119.9° |
| C11 | C12 | C14 | C15 | 116.2° | 60.0° |
| C11 | C12 | C14 | C17 | 122.1° | 60.1° |
| C11 | C12 | C14 | C18 | 3.2° | 180.0° |
| C12 | C11 | C10 | H10 | 90.5° | 69.7° |
| C12 | C11 | C10 | H10A | 149.5° | 169.7° |
| C12 | C11 | H11 | H11A | 117.6° | 119.8° |
| C11 | C12 | C13 | H13 | 69.9° | 70.2° |
| C11 | C12 | C13 | H13A | 170.1° | 169.1° |
| C13 | C12 | C14 | H12 | 120.4° | 120.0° |
| C13 | C12 | C14 | C15 | 120.4° | 179.9° |
| C13 | C12 | C14 | C17 | 1.3° | 60.0° |
| C13 | C12 | C14 | C18 | 120.2° | 59.9° |
| C13 | C12 | C11 | H11 | 172.1° | 169.9° |
| C13 | C12 | C11 | H11A | 68.0° | 50.0° |
| C12 | C13 | H13 | H13A | 117.8° | 120.6° |
| C12 | C14 | C15 | C17 | 122.0° | 120.0° |
| C12 | C14 | C15 | C18 | 122.4° | 120.0° |
| C12 | C14 | C17 | C18 | 122.3° | 120.0° |
| C12 | C14 | C15 | C16 | 58.2° | 180.0° |
| C14 | C12 | C11 | H11 | 61.7° | 49.8° |
| C14 | C12 | C11 | H11A | 58.2° | 70.0° |
| C14 | C12 | C13 | H13 | 59.3° | 49.8° |
| C14 | C12 | C13 | H13A | 60.7° | 70.8° |
| C12 | C14 | C15 | H15 | 178.2° | 59.9° |
| C12 | C14 | C15 | H15A | 61.8° | 60.0° |
| C12 | C14 | C17 | H17 | 180.0° | 60.0° |
| C12 | C14 | C17 | H17A | 60.0° | 180.0° |
| C12 | C14 | C17 | H17B | 60.0° | 60.0° |
| C12 | C14 | C18 | H18 | 180.0° | 60.0° |
| C12 | C14 | C18 | H18A | 60.0° | 180.0° |
| C12 | C14 | C18 | H18B | 60.0° | 60.0° |
| C15 | C14 | C17 | C18 | 116.0° | 120.0° |
| C14 | C15 | C16 | H15 | 120.0° | 120.1° |
| C14 | C15 | C16 | H15A | 120.0° | 119.9° |
| C15 | C14 | C12 | H12 | 0.0° | 59.9° |
| C14 | C15 | H15 | H15A | 121.3° | 120.0° |
| C14 | C15 | C16 | H16 | 180.0° | 60.1° |
| C14 | C15 | C16 | H16A | 60.0° | 180.0° |
| C14 | C15 | C16 | H16B | 60.0° | 60.0° |
| C15 | C14 | C17 | H17 | 58.3° | 180.0° |
| C15 | C14 | C17 | H17A | 178.3° | 59.9° |
| C15 | C14 | C17 | H17B | 61.7° | 60.0° |
| C15 | C14 | C18 | H18 | 59.1° | 60.0° |
| C15 | C14 | C18 | H18A | 60.9° | 60.0° |
| C15 | C14 | C18 | H18B | 179.1° | 180.0° |
| C17 | C14 | C15 | C16 | 179.8° | 59.9° |
| C17 | C14 | C12 | H12 | 121.8° | 180.0° |
| C17 | C14 | C15 | H15 | 59.8° | 180.0° |
| C17 | C14 | C15 | H15A | 60.2° | 60.0° |
| C14 | C17 | H17 | H17A | 120.0° | 120.0° |
| C14 | C17 | H17 | H17B | 120.0° | 120.0° |
| C14 | C17 | H17A | H17B | 120.0° | 119.9° |
| C17 | C14 | C18 | H18 | 58.8° | 180.0° |
| C17 | C14 | C18 | H18A | 178.8° | 60.0° |
| C17 | C14 | C18 | H18B | 61.2° | 59.9° |
| C18 | C14 | C15 | C16 | 64.2° | 60.1° |
| C18 | C14 | C12 | H12 | 119.3° | 60.0° |
| C18 | C14 | C15 | H15 | 55.8° | 60.0° |
| C18 | C14 | C15 | H15A | 175.8° | 180.0° |
| C18 | C14 | C17 | H17 | 57.7° | 60.0° |
| C18 | C14 | C17 | H17A | 62.3° | 60.1° |
| C18 | C14 | C17 | H17B | 177.7° | 180.0° |
| C14 | C18 | H18 | H18A | 120.0° | 119.9° |
| C14 | C18 | H18 | H18B | 120.0° | 120.1° |
| C14 | C18 | H18A | H18B | 120.0° | 120.0° |
| C16 | C15 | H15 | H15A | 121.2° | 119.9° |
| C15 | C16 | H16 | H16A | 120.0° | 120.0° |
| C15 | C16 | H16 | H16B | 120.0° | 120.1° |
| C15 | C16 | H16A | H16B | 120.0° | 120.1° |
| HN7 | N7 | N8 | HN8 | 0.0° | 0.1° |
| HN7 | N7 | N8 | HN8A | 120.0° | 123.9° |
| H10 | C10 | C11 | H11 | 29.5° | 50.4° |
| H10 | C10 | C11 | H11A | 149.5° | 170.3° |
| H10A | C10 | C11 | H11 | 90.5° | 70.2° |
| H10A | C10 | C11 | H11A | 29.5° | 49.7° |
| H11 | C11 | C12 | H12 | 51.0° | 70.2° |
| H11A | C11 | C12 | H12 | 170.9° | 170.0° |
| H12 | C12 | C13 | H13 | 172.7° | 169.8° |
| H12 | C12 | C13 | H13A | 52.7° | 49.2° |
| H15 | C15 | C16 | H16 | 60.0° | 60.0° |
| H15 | C15 | C16 | H16A | 180.0° | 59.9° |
| H15 | C15 | C16 | H16B | 60.0° | 179.9° |
| H15A | C15 | C16 | H16 | 60.0° | 180.0° |
| H15A | C15 | C16 | H16A | 60.0° | 60.0° |
| H15A | C15 | C16 | H16B | 180.0° | 60.0° |
| H16 | C16 | H16A | H16B | 120.0° | 120.0° |
| H17 | C17 | H17A | H17B | 120.0° | 120.1° |
| H18 | C18 | H18A | H18B | 119.9° | 120.0° |
