XBL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.48Å | |
| C1 | N2 | sing | 1.35Å | 1.38Å | Aromatic |
| C1 | N | doub | 1.31Å | 1.30Å | Aromatic |
| N2 | N3 | sing | 1.39Å | 1.39Å | Aromatic |
| N2 | C2 | sing | 1.37Å | 1.38Å | Aromatic |
| N3 | C3 | doub | 1.31Å | 1.28Å | Aromatic |
| C3 | C13 | sing | 1.47Å | 1.46Å | Aromatic |
| C3 | N4 | sing | 1.39Å | 1.40Å | |
| C13 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.41Å | 1.41Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C2 | sing | 1.47Å | 1.44Å | Aromatic |
| C2 | N1 | doub | 1.32Å | 1.31Å | Aromatic |
| N1 | N | sing | 1.29Å | 1.39Å | Aromatic |
| N4 | C8 | sing | 1.47Å | 1.47Å | |
| N4 | C4 | sing | 1.47Å | 1.47Å | |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C4 | sing | 1.53Å | 1.51Å | |
| C | HC1 | sing | 1.09Å | 1.10Å | |
| C | HC2 | sing | 1.09Å | 1.10Å | |
| C | HC3 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | N2 | 124.1° | 126.1° |
| C | C1 | N | 126.4° | 126.2° |
| C1 | C | HC1 | 109.5° | 109.4° |
| C1 | C | HC2 | 109.5° | 109.5° |
| C1 | C | HC3 | 109.5° | 109.5° |
| N2 | C1 | N | 109.5° | 107.7° |
| C1 | N2 | N3 | 127.0° | 133.0° |
| C1 | N2 | C2 | 105.9° | 105.7° |
| C1 | N | N1 | 107.9° | 110.1° |
| N3 | N2 | C2 | 127.1° | 121.3° |
| N2 | N3 | C3 | 117.2° | 122.6° |
| N2 | C2 | C14 | 115.1° | 119.0° |
| N2 | C2 | N1 | 108.7° | 107.2° |
| N3 | C3 | C13 | 123.0° | 120.3° |
| N3 | C3 | N4 | 113.8° | 119.8° |
| C13 | C3 | N4 | 123.2° | 119.9° |
| C3 | C13 | C18 | 122.3° | 121.7° |
| C3 | C13 | C14 | 118.6° | 118.7° |
| C3 | N4 | C8 | 118.5° | 121.3° |
| C3 | N4 | C4 | 118.0° | 121.4° |
| C18 | C13 | C14 | 119.1° | 119.6° |
| C13 | C18 | C17 | 120.5° | 119.6° |
| C13 | C18 | H18 | 119.8° | 120.2° |
| C13 | C14 | C15 | 119.4° | 119.8° |
| C13 | C14 | C2 | 119.0° | 118.2° |
| C18 | C17 | C16 | 120.4° | 120.8° |
| C17 | C18 | H18 | 119.8° | 120.2° |
| C18 | C17 | H17 | 119.8° | 119.6° |
| C17 | C16 | C15 | 120.2° | 120.6° |
| C16 | C17 | H17 | 119.8° | 119.6° |
| C17 | C16 | H16 | 119.9° | 119.7° |
| C16 | C15 | C14 | 120.3° | 119.6° |
| C15 | C16 | H16 | 119.9° | 119.7° |
| C16 | C15 | H15 | 119.9° | 120.2° |
| C15 | C14 | C2 | 121.6° | 122.0° |
| C14 | C15 | H15 | 119.8° | 120.2° |
| C14 | C2 | N1 | 136.1° | 133.8° |
| C2 | N1 | N | 108.0° | 109.3° |
| C8 | N4 | C4 | 112.4° | 117.3° |
| N4 | C8 | C7 | 112.3° | 109.7° |
| N4 | C8 | H81C | 108.8° | 109.5° |
| N4 | C8 | H82C | 108.8° | 109.5° |
| N4 | C4 | C5 | 110.3° | 107.6° |
| N4 | C4 | H41C | 109.3° | 109.8° |
| N4 | C4 | H42C | 109.2° | 109.7° |
| C8 | C7 | C9 | 119.6° | 117.8° |
| C8 | C7 | C6 | 121.4° | 122.3° |
| C7 | C8 | H81C | 108.7° | 109.4° |
| C7 | C8 | H82C | 108.8° | 109.4° |
| C9 | C7 | C6 | 119.1° | 119.9° |
| C7 | C9 | C10 | 121.1° | 120.6° |
| C7 | C9 | H9 | 119.5° | 119.8° |
| C7 | C6 | C12 | 119.0° | 119.5° |
| C7 | C6 | C5 | 120.9° | 122.9° |
| C9 | C10 | C11 | 119.9° | 119.7° |
| C10 | C9 | H9 | 119.5° | 119.7° |
| C9 | C10 | H10 | 120.1° | 120.2° |
| C10 | C11 | C12 | 120.1° | 119.9° |
| C11 | C10 | H10 | 120.0° | 120.2° |
| C10 | C11 | H11 | 120.0° | 120.1° |
| C11 | C12 | C6 | 120.9° | 120.6° |
| C12 | C11 | H11 | 120.0° | 120.1° |
| C11 | C12 | H12 | 119.6° | 119.7° |
| C12 | C6 | C5 | 120.1° | 117.6° |
| C6 | C12 | H12 | 119.5° | 119.7° |
| C6 | C5 | C4 | 111.5° | 110.8° |
| C6 | C5 | H51C | 109.0° | 109.2° |
| C6 | C5 | H52C | 108.9° | 109.2° |
| C5 | C4 | H41C | 109.2° | 110.0° |
| C5 | C4 | H42C | 109.2° | 109.9° |
| C4 | C5 | H51C | 108.9° | 109.3° |
| C4 | C5 | H52C | 109.0° | 109.1° |
| HC1 | C | HC2 | 109.4° | 109.5° |
| HC1 | C | HC3 | 109.5° | 109.5° |
| HC2 | C | HC3 | 109.5° | 109.5° |
| H81C | C8 | H82C | 109.5° | 109.3° |
| H41C | C4 | H42C | 109.5° | 109.8° |
| H51C | C5 | H52C | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | N2 | N | 179.2° | 179.6° |
| C | C1 | N2 | N3 | 1.4° | 0.0° |
| C | C1 | N2 | C2 | 179.1° | 179.9° |
| C | C1 | N | N1 | 179.1° | 179.9° |
| C1 | C | HC1 | HC2 | 120.0° | 120.0° |
| C1 | C | HC1 | HC3 | 120.0° | 120.0° |
| C1 | C | HC2 | HC3 | 120.0° | 120.0° |
| C1 | N2 | N3 | C2 | 177.2° | 180.0° |
| C1 | N2 | N3 | C3 | 176.4° | 180.0° |
| C1 | N2 | C2 | C14 | 177.2° | 180.0° |
| C1 | N2 | C2 | N1 | 0.0° | 0.0° |
| N2 | C1 | N | N1 | 0.1° | 0.5° |
| N2 | C1 | C | HC1 | 179.1° | 90.0° |
| N2 | C1 | C | HC2 | 59.1° | 150.0° |
| N2 | C1 | C | HC3 | 60.9° | 30.0° |
| N | C1 | N2 | N3 | 177.8° | 179.7° |
| N | C1 | N2 | C2 | 0.1° | 0.3° |
| C1 | N | N1 | C2 | 0.0° | 0.4° |
| N | C1 | C | HC1 | 0.0° | 90.4° |
| N | C1 | C | HC2 | 120.0° | 29.6° |
| N | C1 | C | HC3 | 120.0° | 149.6° |
| N2 | N3 | C3 | C13 | 0.5° | 0.0° |
| N2 | N3 | C3 | N4 | 177.9° | 180.0° |
| N3 | N2 | C2 | C14 | 0.5° | 0.0° |
| N3 | N2 | C2 | N1 | 177.7° | 180.0° |
| C2 | N2 | N3 | C3 | 0.8° | 0.0° |
| N2 | C2 | C14 | C13 | 1.0° | 0.0° |
| N2 | C2 | C14 | C15 | 179.2° | 180.0° |
| N2 | C2 | C14 | N1 | 176.2° | 180.0° |
| N2 | C2 | N1 | N | 0.0° | 0.2° |
| N3 | C3 | C13 | N4 | 178.2° | 179.9° |
| N3 | C3 | C13 | C18 | 178.1° | 180.0° |
| N3 | C3 | C13 | C14 | 1.9° | 0.0° |
| N3 | C3 | N4 | C8 | 119.2° | 147.2° |
| N3 | C3 | N4 | C4 | 22.2° | 33.1° |
| C3 | C13 | C18 | C14 | 179.9° | 180.0° |
| C3 | C13 | C18 | C17 | 177.9° | 180.0° |
| C3 | C13 | C14 | C15 | 178.0° | 180.0° |
| C3 | C13 | C14 | C2 | 2.1° | 0.0° |
| C13 | C3 | N4 | C8 | 59.2° | 32.9° |
| C13 | C3 | N4 | C4 | 159.5° | 146.8° |
| C3 | C13 | C18 | H18 | 2.1° | 0.0° |
| N4 | C3 | C13 | C18 | 3.6° | 0.0° |
| N4 | C3 | C13 | C14 | 176.3° | 180.0° |
| C3 | N4 | C8 | C4 | 143.4° | 179.7° |
| C3 | N4 | C8 | C7 | 169.8° | 135.6° |
| C3 | N4 | C4 | C5 | 150.7° | 115.8° |
| C3 | N4 | C8 | H81C | 49.4° | 15.6° |
| C3 | N4 | C8 | H82C | 69.7° | 104.3° |
| C3 | N4 | C4 | H41C | 89.2° | 124.5° |
| C3 | N4 | C4 | H42C | 30.6° | 3.8° |
| C13 | C18 | C17 | H18 | 180.0° | 180.0° |
| C13 | C18 | C17 | C16 | 0.6° | 0.0° |
| C18 | C13 | C14 | C15 | 1.9° | 0.0° |
| C18 | C13 | C14 | C2 | 178.0° | 180.0° |
| C13 | C18 | C17 | H17 | 179.4° | 180.0° |
| C14 | C13 | C18 | C17 | 2.0° | 0.0° |
| C13 | C14 | C15 | C16 | 0.3° | 0.0° |
| C13 | C14 | C15 | C2 | 179.8° | 180.0° |
| C13 | C14 | C2 | N1 | 175.2° | 180.0° |
| C14 | C13 | C18 | H18 | 177.9° | 180.0° |
| C13 | C14 | C15 | H15 | 179.7° | 180.0° |
| C18 | C17 | C16 | H17 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 1.0° | 0.0° |
| C18 | C17 | C16 | H16 | 179.0° | 179.9° |
| C17 | C16 | C15 | H16 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 1.1° | 0.0° |
| C16 | C17 | C18 | H18 | 179.4° | 180.0° |
| C17 | C16 | C15 | H15 | 178.9° | 180.0° |
| C16 | C15 | C14 | H15 | 180.0° | 180.0° |
| C16 | C15 | C14 | C2 | 179.5° | 180.0° |
| C15 | C16 | C17 | H17 | 179.0° | 180.0° |
| C15 | C14 | C2 | N1 | 4.6° | 0.1° |
| C14 | C15 | C16 | H16 | 178.9° | 179.9° |
| C14 | C2 | N1 | N | 176.3° | 179.7° |
| C2 | C14 | C15 | H15 | 0.5° | 0.0° |
| N4 | C8 | C7 | H81C | 120.4° | 120.1° |
| N4 | C8 | C7 | H82C | 120.4° | 120.1° |
| N4 | C8 | C7 | C9 | 165.9° | 168.5° |
| N4 | C8 | C7 | C6 | 14.5° | 11.6° |
| C8 | N4 | C4 | C5 | 65.7° | 64.5° |
| N4 | C8 | H81C | H82C | 118.7° | 119.9° |
| C8 | N4 | C4 | H41C | 54.4° | 55.1° |
| C8 | N4 | C4 | H42C | 174.1° | 175.9° |
| C4 | N4 | C8 | C7 | 46.8° | 44.7° |
| N4 | C4 | C5 | C6 | 48.7° | 47.7° |
| N4 | C4 | C5 | H41C | 120.1° | 119.6° |
| N4 | C4 | C5 | H42C | 120.1° | 119.4° |
| C4 | N4 | C8 | H81C | 167.1° | 164.8° |
| C4 | N4 | C8 | H82C | 73.7° | 75.4° |
| N4 | C4 | H41C | H42C | 119.6° | 120.7° |
| N4 | C4 | C5 | H51C | 71.7° | 72.8° |
| N4 | C4 | C5 | H52C | 169.0° | 167.9° |
| C8 | C7 | C9 | C6 | 179.6° | 179.9° |
| C8 | C7 | C9 | C10 | 179.7° | 179.5° |
| C8 | C7 | C6 | C12 | 179.9° | 179.2° |
| C8 | C7 | C6 | C5 | 0.6° | 1.6° |
| C7 | C8 | H81C | H82C | 118.7° | 119.8° |
| C8 | C7 | C9 | H9 | 0.3° | 0.5° |
| C7 | C9 | C10 | H9 | 180.0° | 180.0° |
| C7 | C9 | C10 | C11 | 0.7° | 0.1° |
| C9 | C7 | C6 | C12 | 0.3° | 0.7° |
| C9 | C7 | C6 | C5 | 179.8° | 178.6° |
| C9 | C7 | C8 | H81C | 45.5° | 48.4° |
| C9 | C7 | C8 | H82C | 73.6° | 71.4° |
| C7 | C9 | C10 | H10 | 179.3° | 179.9° |
| C6 | C7 | C9 | C10 | 0.7° | 0.4° |
| C7 | C6 | C12 | C11 | 0.2° | 0.6° |
| C7 | C6 | C12 | C5 | 179.5° | 179.3° |
| C7 | C6 | C5 | C4 | 17.7° | 20.4° |
| C6 | C7 | C8 | H81C | 134.9° | 131.7° |
| C6 | C7 | C8 | H82C | 106.0° | 108.5° |
| C6 | C7 | C9 | H9 | 179.3° | 179.6° |
| C7 | C6 | C12 | H12 | 179.7° | 179.5° |
| C7 | C6 | C5 | H51C | 102.6° | 100.2° |
| C7 | C6 | C5 | H52C | 138.0° | 140.5° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.2° | 0.2° |
| C9 | C10 | C11 | H11 | 179.8° | 179.7° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C6 | 0.3° | 0.1° |
| C11 | C10 | C9 | H9 | 179.3° | 179.9° |
| C10 | C11 | C12 | H12 | 179.7° | 180.0° |
| C11 | C12 | C6 | H12 | 180.0° | 179.9° |
| C11 | C12 | C6 | C5 | 179.3° | 178.7° |
| C12 | C11 | C10 | H10 | 179.9° | 179.7° |
| C12 | C6 | C5 | C4 | 162.8° | 160.3° |
| C6 | C12 | C11 | H11 | 179.7° | 180.0° |
| C12 | C6 | C5 | H51C | 76.9° | 79.1° |
| C12 | C6 | C5 | H52C | 42.5° | 40.2° |
| C6 | C5 | C4 | H51C | 120.3° | 120.5° |
| C6 | C5 | C4 | H52C | 120.3° | 120.2° |
| C6 | C5 | C4 | H41C | 71.5° | 71.8° |
| C6 | C5 | C4 | H42C | 168.8° | 167.1° |
| C5 | C6 | C12 | H12 | 0.7° | 1.2° |
| C6 | C5 | H51C | H52C | 119.0° | 119.3° |
| C5 | C4 | H41C | H42C | 119.6° | 121.1° |
| C4 | C5 | H51C | H52C | 119.0° | 119.3° |
| HC1 | C | HC2 | HC3 | 120.0° | 120.0° |
| H18 | C18 | C17 | H17 | 0.6° | 0.0° |
| H17 | C17 | C16 | H16 | 1.0° | 0.1° |
| H16 | C16 | C15 | H15 | 1.1° | 0.1° |
| H41C | C4 | C5 | H51C | 168.2° | 167.7° |
| H41C | C4 | C5 | H52C | 48.8° | 48.4° |
| H42C | C4 | C5 | H51C | 48.5° | 46.7° |
| H42C | C4 | C5 | H52C | 70.9° | 72.6° |
| H9 | C9 | C10 | H10 | 0.7° | 0.1° |
| H10 | C10 | C11 | H11 | 0.1° | 0.3° |
| H11 | C11 | C12 | H12 | 0.3° | 0.0° |
