DX1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | N4 | sing | 1.32Å | 1.36Å | Aromatic |
| C5 | C13 | sing | 1.51Å | 1.50Å | |
| N7 | C6 | sing | 1.32Å | 1.36Å | Aromatic |
| N7 | C8 | doub | 1.33Å | 1.35Å | Aromatic |
| C2 | N1 | doub | 1.33Å | 1.36Å | Aromatic |
| C2 | N12 | sing | 1.38Å | 1.35Å | |
| C2 | C3 | sing | 1.46Å | 1.39Å | Aromatic |
| N1 | C10 | sing | 1.33Å | 1.36Å | Aromatic |
| C6 | C16 | sing | 1.51Å | 1.49Å | |
| N11 | C10 | sing | 1.38Å | 1.36Å | |
| C10 | N9 | doub | 1.32Å | 1.37Å | Aromatic |
| N9 | C8 | sing | 1.34Å | 1.36Å | Aromatic |
| C8 | C3 | sing | 1.42Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C16 | C18 | sing | 1.53Å | 1.53Å | |
| N4 | C3 | doub | 1.33Å | 1.36Å | Aromatic |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C13 | C15 | sing | 1.53Å | 1.52Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| N11 | HN1A | sing | 0.97Å | 1.00Å | |
| N12 | HN12 | sing | 0.97Å | 1.00Å | |
| N12 | HN1B | sing | 0.97Å | 1.00Å | |
| C16 | H16 | 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 | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | N4 | 117.5° | 120.7° |
| C6 | C5 | C13 | 122.0° | 119.7° |
| C5 | C6 | N7 | 121.3° | 120.8° |
| C5 | C6 | C16 | 120.9° | 119.6° |
| N4 | C5 | C13 | 120.5° | 119.7° |
| C5 | N4 | C3 | 121.1° | 119.5° |
| C5 | C13 | C14 | 113.1° | 109.4° |
| C5 | C13 | C15 | 112.1° | 109.5° |
| C5 | C13 | H13 | 104.9° | 109.5° |
| C6 | N7 | C8 | 120.9° | 119.5° |
| N7 | C6 | C16 | 117.8° | 119.6° |
| N7 | C8 | N9 | 121.8° | 121.9° |
| N7 | C8 | C3 | 118.0° | 119.4° |
| N1 | C2 | N12 | 121.8° | 121.2° |
| N1 | C2 | C3 | 119.8° | 117.7° |
| C2 | N1 | C10 | 120.8° | 121.3° |
| N12 | C2 | C3 | 118.4° | 121.1° |
| C2 | N12 | HN12 | 109.5° | 120.0° |
| C2 | N12 | HN1B | 109.4° | 120.0° |
| C2 | C3 | C8 | 119.0° | 117.8° |
| C2 | C3 | N4 | 119.7° | 122.1° |
| N1 | C10 | N11 | 118.9° | 118.3° |
| N1 | C10 | N9 | 120.2° | 123.5° |
| C6 | C16 | C17 | 106.5° | 109.5° |
| C6 | C16 | C18 | 109.4° | 109.5° |
| C6 | C16 | H16 | 112.6° | 109.5° |
| N11 | C10 | N9 | 120.9° | 118.2° |
| C10 | N11 | HN11 | 109.5° | 120.0° |
| C10 | N11 | HN1A | 109.4° | 120.0° |
| C10 | N9 | C8 | 120.0° | 121.1° |
| N9 | C8 | C3 | 120.2° | 118.6° |
| C8 | C3 | N4 | 121.3° | 120.1° |
| C17 | C16 | C18 | 112.8° | 109.5° |
| C17 | C16 | H16 | 109.3° | 109.5° |
| C16 | C17 | H17 | 109.5° | 109.5° |
| C16 | C17 | H17A | 109.5° | 109.5° |
| C16 | C17 | H17B | 109.5° | 109.5° |
| C18 | C16 | H16 | 106.4° | 109.5° |
| C16 | C18 | H18 | 109.5° | 109.4° |
| C16 | C18 | H18A | 109.5° | 109.5° |
| C16 | C18 | H18B | 109.5° | 109.5° |
| C14 | C13 | C15 | 109.1° | 109.4° |
| C14 | C13 | H13 | 108.2° | 109.5° |
| C13 | C14 | H14 | 109.5° | 109.6° |
| C13 | C14 | H14A | 109.5° | 109.4° |
| C13 | C14 | H14B | 109.5° | 109.5° |
| C15 | C13 | H13 | 109.3° | 109.5° |
| C13 | C15 | H15 | 109.5° | 109.5° |
| C13 | C15 | H15A | 109.5° | 109.5° |
| C13 | C15 | H15B | 109.4° | 109.4° |
| HN11 | N11 | HN1A | 109.5° | 120.0° |
| HN12 | N12 | HN1B | 109.5° | 119.9° |
| H17 | C17 | H17A | 109.5° | 109.5° |
| H17 | C17 | H17B | 109.4° | 109.5° |
| H17A | C17 | H17B | 109.5° | 109.4° |
| H18 | C18 | H18A | 109.5° | 109.5° |
| H18 | C18 | H18B | 109.4° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.4° |
| H14 | C14 | H14A | 109.4° | 109.5° |
| H14 | C14 | H14B | 109.5° | 109.5° |
| H14A | C14 | H14B | 109.5° | 109.4° |
| H15 | C15 | H15A | 109.5° | 109.5° |
| H15 | C15 | H15B | 109.5° | 109.5° |
| H15A | C15 | H15B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | N4 | C13 | 179.7° | 179.7° |
| C5 | C6 | N7 | C16 | 179.9° | 179.9° |
| C5 | C6 | N7 | C8 | 0.4° | 0.0° |
| C5 | C6 | C16 | C17 | 86.7° | 140.1° |
| C5 | C6 | C16 | C18 | 151.2° | 99.9° |
| C6 | C5 | N4 | C3 | 0.2° | 0.0° |
| C6 | C5 | C13 | C14 | 99.8° | 128.8° |
| C6 | C5 | C13 | C15 | 136.3° | 111.2° |
| C5 | C6 | C16 | H16 | 33.1° | 20.1° |
| C6 | C5 | C13 | H13 | 17.8° | 8.8° |
| N4 | C5 | C6 | N7 | 0.0° | 0.0° |
| C5 | N4 | C3 | C2 | 179.7° | 180.0° |
| N4 | C5 | C6 | C16 | 179.9° | 180.0° |
| C5 | N4 | C3 | C8 | 0.1° | 0.0° |
| N4 | C5 | C13 | C14 | 80.4° | 51.5° |
| N4 | C5 | C13 | C15 | 43.4° | 68.5° |
| N4 | C5 | C13 | H13 | 161.9° | 171.5° |
| C13 | C5 | C6 | N7 | 179.7° | 179.7° |
| C13 | C5 | C6 | C16 | 0.4° | 0.4° |
| C13 | C5 | N4 | C3 | 179.5° | 179.7° |
| C5 | C13 | C14 | C15 | 125.5° | 120.0° |
| C5 | C13 | C14 | H13 | 115.8° | 120.0° |
| C5 | C13 | C15 | H13 | 115.8° | 120.0° |
| C5 | C13 | C14 | H14 | 27.7° | 60.0° |
| C5 | C13 | C14 | H14A | 92.3° | 180.0° |
| C5 | C13 | C14 | H14B | 147.7° | 60.0° |
| C5 | C13 | C15 | H15 | 116.1° | 180.0° |
| C5 | C13 | C15 | H15A | 3.9° | 60.0° |
| C5 | C13 | C15 | H15B | 123.9° | 60.0° |
| C6 | N7 | C8 | N9 | 179.8° | 180.0° |
| C6 | N7 | C8 | C3 | 0.5° | 0.0° |
| N7 | C6 | C16 | C17 | 93.4° | 40.0° |
| N7 | C6 | C16 | C18 | 28.7° | 80.0° |
| N7 | C6 | C16 | H16 | 146.8° | 160.0° |
| N7 | C8 | C3 | C2 | 179.3° | 180.0° |
| C8 | N7 | C6 | C16 | 179.7° | 180.0° |
| N7 | C8 | N9 | C10 | 179.2° | 180.0° |
| N7 | C8 | N9 | C3 | 179.3° | 180.0° |
| N7 | C8 | C3 | N4 | 0.2° | 0.0° |
| N1 | C2 | N12 | C3 | 179.8° | 180.0° |
| C2 | N1 | C10 | N11 | 179.8° | 180.0° |
| C2 | N1 | C10 | N9 | 0.3° | 0.1° |
| N1 | C2 | C3 | C8 | 0.3° | 0.1° |
| N1 | C2 | C3 | N4 | 179.3° | 180.0° |
| N1 | C2 | N12 | HN12 | 73.9° | 0.1° |
| N1 | C2 | N12 | HN1B | 46.1° | 180.0° |
| N12 | C2 | N1 | C10 | 179.8° | 180.0° |
| N12 | C2 | C3 | C8 | 179.9° | 180.0° |
| N12 | C2 | C3 | N4 | 0.5° | 0.0° |
| C2 | N12 | HN12 | HN1B | 120.0° | 180.0° |
| C3 | C2 | N1 | C10 | 0.4° | 0.1° |
| C2 | C3 | C8 | N9 | 0.0° | 0.1° |
| C2 | C3 | C8 | N4 | 179.6° | 180.0° |
| C3 | C2 | N12 | HN12 | 105.9° | 180.0° |
| C3 | C2 | N12 | HN1B | 134.1° | 0.0° |
| N1 | C10 | N11 | N9 | 179.9° | 179.9° |
| N1 | C10 | N9 | C8 | 0.0° | 0.1° |
| N1 | C10 | N11 | HN11 | 108.0° | 0.0° |
| N1 | C10 | N11 | HN1A | 12.1° | 180.0° |
| C6 | C16 | C17 | C18 | 120.0° | 120.0° |
| C6 | C16 | C17 | H16 | 121.9° | 120.0° |
| C6 | C16 | C18 | H16 | 121.9° | 120.0° |
| C6 | C16 | C17 | H17 | 83.4° | 180.0° |
| C6 | C16 | C17 | H17A | 36.6° | 60.0° |
| C6 | C16 | C17 | H17B | 156.6° | 60.0° |
| C6 | C16 | C18 | H18 | 106.3° | 60.0° |
| C6 | C16 | C18 | H18A | 13.7° | 180.0° |
| C6 | C16 | C18 | H18B | 133.7° | 60.0° |
| N11 | C10 | N9 | C8 | 179.9° | 180.0° |
| C10 | N11 | HN11 | HN1A | 120.0° | 180.0° |
| C10 | N9 | C8 | C3 | 0.1° | 0.1° |
| N9 | C10 | N11 | HN11 | 72.1° | 179.9° |
| N9 | C10 | N11 | HN1A | 167.8° | 0.0° |
| N9 | C8 | C3 | N4 | 179.5° | 180.0° |
| C17 | C16 | C18 | H16 | 119.8° | 120.0° |
| C16 | C17 | H17 | H17A | 120.0° | 120.0° |
| C16 | C17 | H17 | H17B | 120.0° | 120.0° |
| C16 | C17 | H17A | H17B | 120.0° | 120.0° |
| C17 | C16 | C18 | H18 | 12.0° | 180.0° |
| C17 | C16 | C18 | H18A | 132.0° | 60.0° |
| C17 | C16 | C18 | H18B | 108.0° | 60.0° |
| C18 | C16 | C17 | H17 | 156.6° | 60.0° |
| C18 | C16 | C17 | H17A | 83.4° | 180.0° |
| C18 | C16 | C17 | H17B | 36.6° | 60.0° |
| C16 | C18 | H18 | H18A | 120.0° | 120.0° |
| C16 | C18 | H18 | H18B | 120.0° | 120.1° |
| C16 | C18 | H18A | H18B | 120.0° | 120.0° |
| C14 | C13 | C15 | H13 | 118.1° | 120.0° |
| C13 | C14 | H14 | H14A | 120.0° | 120.0° |
| C13 | C14 | H14 | H14B | 120.0° | 120.0° |
| C13 | C14 | H14A | H14B | 120.0° | 120.0° |
| C14 | C13 | C15 | H15 | 10.0° | 60.1° |
| C14 | C13 | C15 | H15A | 130.0° | 60.0° |
| C14 | C13 | C15 | H15B | 110.0° | 180.0° |
| C15 | C13 | C14 | H14 | 153.2° | 60.0° |
| C15 | C13 | C14 | H14A | 33.2° | 60.1° |
| C15 | C13 | C14 | H14B | 86.8° | 180.0° |
| C13 | C15 | H15 | H15A | 120.0° | 120.1° |
| C13 | C15 | H15 | H15B | 120.0° | 119.9° |
| C13 | C15 | H15A | H15B | 120.0° | 119.9° |
| H16 | C16 | C17 | H17 | 38.5° | 60.0° |
| H16 | C16 | C17 | H17A | 158.6° | 60.0° |
| H16 | C16 | C17 | H17B | 81.4° | 180.0° |
| H16 | C16 | C18 | H18 | 131.7° | 60.0° |
| H16 | C16 | C18 | H18A | 108.3° | 60.0° |
| H16 | C16 | C18 | H18B | 11.8° | 180.0° |
| H17 | C17 | H17A | H17B | 120.0° | 120.0° |
| H18 | C18 | H18A | H18B | 120.0° | 120.0° |
| H13 | C13 | C14 | H14 | 88.1° | 180.0° |
| H13 | C13 | C14 | H14A | 152.0° | 60.0° |
| H13 | C13 | C14 | H14B | 31.9° | 60.0° |
| H13 | C13 | C15 | H15 | 128.1° | 59.9° |
| H13 | C13 | C15 | H15A | 111.9° | 180.0° |
| H13 | C13 | C15 | H15B | 8.1° | 60.0° |
| H14 | C14 | H14A | H14B | 120.0° | 120.0° |
| H15 | C15 | H15A | H15B | 120.0° | 120.0° |
