H05
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C1 | sing | 1.37Å | 1.35Å | Aromatic |
| N3 | C1 | doub | 1.32Å | 1.36Å | Aromatic |
| C1 | C8 | sing | 1.47Å | 1.40Å | Aromatic |
| N4 | N2 | sing | 1.40Å | 1.41Å | Aromatic |
| N2 | C5 | sing | 1.36Å | 1.36Å | Aromatic |
| C7 | N3 | sing | 1.33Å | 1.37Å | Aromatic |
| N4 | C7 | doub | 1.32Å | 1.36Å | Aromatic |
| C12 | C5 | sing | 1.51Å | 1.52Å | |
| C5 | N6 | doub | 1.30Å | 1.37Å | Aromatic |
| N6 | C9 | sing | 1.36Å | 1.38Å | Aromatic |
| N10 | C7 | sing | 1.39Å | 1.36Å | |
| C8 | C9 | doub | 1.41Å | 1.40Å | Aromatic |
| C8 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| N10 | HN1A | sing | 0.97Å | 1.00Å | |
| C11 | C15 | doub | 1.37Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C14 | sing | 1.53Å | 1.53Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | C16 | doub | 1.37Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C17 | sing | 1.53Å | 1.52Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | N3 | 108.2° | 107.9° |
| N2 | C1 | C8 | 123.1° | 117.6° |
| C1 | N2 | N4 | 112.7° | 106.0° |
| C1 | N2 | C5 | 120.4° | 120.2° |
| N3 | C1 | C8 | 128.7° | 134.5° |
| C1 | N3 | C7 | 103.8° | 109.6° |
| C1 | C8 | C9 | 116.1° | 117.8° |
| C1 | C8 | C11 | 122.7° | 122.3° |
| N4 | N2 | C5 | 127.0° | 133.7° |
| N2 | N4 | C7 | 99.1° | 107.1° |
| N2 | C5 | C12 | 121.5° | 118.4° |
| N2 | C5 | N6 | 118.9° | 123.1° |
| N3 | C7 | N4 | 116.2° | 109.4° |
| N3 | C7 | N10 | 121.3° | 125.3° |
| N4 | C7 | N10 | 122.5° | 125.3° |
| C12 | C5 | N6 | 119.6° | 118.5° |
| C5 | C12 | C14 | 110.5° | 109.5° |
| C5 | C12 | H12 | 109.2° | 109.5° |
| C5 | C12 | H12A | 109.2° | 109.4° |
| C5 | N6 | C9 | 121.6° | 122.1° |
| N6 | C9 | C8 | 119.9° | 119.2° |
| N6 | C9 | C13 | 121.5° | 121.7° |
| C7 | N10 | HN10 | 109.5° | 120.0° |
| C7 | N10 | HN1A | 109.5° | 120.0° |
| C9 | C8 | C11 | 121.2° | 119.9° |
| C8 | C9 | C13 | 118.6° | 119.2° |
| C8 | C11 | C15 | 119.4° | 119.5° |
| C8 | C11 | H11 | 120.3° | 120.2° |
| C9 | C13 | C16 | 119.8° | 119.7° |
| C9 | C13 | H13 | 120.1° | 120.2° |
| HN10 | N10 | HN1A | 109.5° | 120.1° |
| C15 | C11 | H11 | 120.3° | 120.3° |
| C11 | C15 | C16 | 119.9° | 120.7° |
| C11 | C15 | H15 | 120.1° | 119.6° |
| C14 | C12 | H12 | 109.2° | 109.5° |
| C14 | C12 | H12A | 109.2° | 109.5° |
| C12 | C14 | C17 | 112.9° | 109.5° |
| C12 | C14 | H14 | 108.6° | 109.4° |
| C12 | C14 | H14A | 108.6° | 109.5° |
| H12 | C12 | H12A | 109.5° | 109.5° |
| C16 | C13 | H13 | 120.1° | 120.2° |
| C13 | C16 | C15 | 121.0° | 121.0° |
| C13 | C16 | H16 | 119.5° | 119.5° |
| C17 | C14 | H14 | 108.6° | 109.5° |
| C17 | C14 | H14A | 108.6° | 109.5° |
| C14 | C17 | H17 | 109.5° | 109.5° |
| C14 | C17 | H17A | 109.5° | 109.5° |
| C14 | C17 | H17B | 109.5° | 109.5° |
| H14 | C14 | H14A | 109.5° | 109.4° |
| C16 | C15 | H15 | 120.1° | 119.7° |
| C15 | C16 | H16 | 119.5° | 119.5° |
| H17 | C17 | H17A | 109.4° | 109.4° |
| H17 | C17 | H17B | 109.5° | 109.5° |
| H17A | C17 | H17B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | N3 | C8 | 179.8° | 179.7° |
| C1 | N2 | N4 | C5 | 179.3° | 179.9° |
| N2 | C1 | N3 | C7 | 0.0° | 0.3° |
| C1 | N2 | N4 | C7 | 0.1° | 0.0° |
| C1 | N2 | C5 | C12 | 179.1° | 180.0° |
| C1 | N2 | C5 | N6 | 0.8° | 0.0° |
| N2 | C1 | C8 | C9 | 0.3° | 0.0° |
| N2 | C1 | C8 | C11 | 179.7° | 179.9° |
| N3 | C1 | N2 | N4 | 0.0° | 0.2° |
| N3 | C1 | N2 | C5 | 179.4° | 179.7° |
| C1 | N3 | C7 | N4 | 0.1° | 0.3° |
| C1 | N3 | C7 | N10 | 179.6° | 179.8° |
| N3 | C1 | C8 | C9 | 179.9° | 179.7° |
| N3 | C1 | C8 | C11 | 0.1° | 0.4° |
| C8 | C1 | N2 | N4 | 179.8° | 180.0° |
| C8 | C1 | N2 | C5 | 0.8° | 0.0° |
| C8 | C1 | N3 | C7 | 179.8° | 180.0° |
| C1 | C8 | C9 | N6 | 0.1° | 0.1° |
| C1 | C8 | C9 | C11 | 180.0° | 179.9° |
| C1 | C8 | C9 | C13 | 179.8° | 180.0° |
| C1 | C8 | C11 | C15 | 179.7° | 180.0° |
| C1 | C8 | C11 | H11 | 0.2° | 0.1° |
| N2 | N4 | C7 | N3 | 0.1° | 0.2° |
| N4 | N2 | C5 | C12 | 0.1° | 0.1° |
| N4 | N2 | C5 | N6 | 179.9° | 179.9° |
| N2 | N4 | C7 | N10 | 179.6° | 180.0° |
| C5 | N2 | N4 | C7 | 179.4° | 179.9° |
| N2 | C5 | C12 | N6 | 179.9° | 180.0° |
| N2 | C5 | N6 | C9 | 0.4° | 0.1° |
| N2 | C5 | C12 | C14 | 72.6° | 180.0° |
| N2 | C5 | C12 | H12 | 167.2° | 60.0° |
| N2 | C5 | C12 | H12A | 47.5° | 60.1° |
| N3 | C7 | N4 | N10 | 179.8° | 179.9° |
| N3 | C7 | N10 | HN10 | 0.0° | 179.9° |
| N3 | C7 | N10 | HN1A | 120.0° | 0.1° |
| N4 | C7 | N10 | HN10 | 179.7° | 0.1° |
| N4 | C7 | N10 | HN1A | 60.2° | 180.0° |
| C12 | C5 | N6 | C9 | 179.5° | 179.9° |
| C5 | C12 | C14 | H12 | 120.2° | 120.0° |
| C5 | C12 | C14 | H12A | 120.1° | 119.9° |
| C5 | C12 | H12 | H12A | 119.5° | 120.0° |
| C5 | C12 | C14 | C17 | 67.1° | 180.0° |
| C5 | C12 | C14 | H14 | 172.4° | 59.9° |
| C5 | C12 | C14 | H14A | 53.4° | 60.0° |
| C5 | N6 | C9 | C8 | 0.0° | 0.1° |
| C5 | N6 | C9 | C13 | 179.8° | 180.0° |
| N6 | C5 | C12 | C14 | 107.4° | 0.0° |
| N6 | C5 | C12 | H12 | 12.8° | 120.0° |
| N6 | C5 | C12 | H12A | 132.5° | 120.0° |
| N6 | C9 | C8 | C13 | 179.7° | 179.9° |
| N6 | C9 | C8 | C11 | 179.9° | 180.0° |
| N6 | C9 | C13 | C16 | 179.8° | 180.0° |
| N6 | C9 | C13 | H13 | 0.2° | 0.1° |
| C7 | N10 | HN10 | HN1A | 120.0° | 179.9° |
| C9 | C8 | C11 | C15 | 0.2° | 0.0° |
| C9 | C8 | C11 | H11 | 179.8° | 180.0° |
| C8 | C9 | C13 | C16 | 0.1° | 0.1° |
| C8 | C9 | C13 | H13 | 179.9° | 180.0° |
| C11 | C8 | C9 | C13 | 0.2° | 0.1° |
| C8 | C11 | C15 | H11 | 180.0° | 180.0° |
| C8 | C11 | C15 | C16 | 0.2° | 0.0° |
| C8 | C11 | C15 | H15 | 179.8° | 180.0° |
| C9 | C13 | C16 | H13 | 180.0° | 179.9° |
| C9 | C13 | C16 | C15 | 0.1° | 0.0° |
| C9 | C13 | C16 | H16 | 180.0° | 180.0° |
| C11 | C15 | C16 | C13 | 0.1° | 0.0° |
| C11 | C15 | C16 | H15 | 180.0° | 180.0° |
| C11 | C15 | C16 | H16 | 179.9° | 180.0° |
| H11 | C11 | C15 | C16 | 179.8° | 180.0° |
| H11 | C11 | C15 | H15 | 0.2° | 0.0° |
| C14 | C12 | H12 | H12A | 119.5° | 120.0° |
| C12 | C14 | C17 | H14 | 120.5° | 120.0° |
| C12 | C14 | C17 | H14A | 120.5° | 120.0° |
| C12 | C14 | H14 | H14A | 118.4° | 120.0° |
| C12 | C14 | C17 | H17 | 180.0° | 60.0° |
| C12 | C14 | C17 | H17A | 60.0° | 180.0° |
| C12 | C14 | C17 | H17B | 60.0° | 60.0° |
| H12 | C12 | C14 | C17 | 53.1° | 60.0° |
| H12 | C12 | C14 | H14 | 67.4° | 180.0° |
| H12 | C12 | C14 | H14A | 173.6° | 60.0° |
| H12A | C12 | C14 | C17 | 172.8° | 60.0° |
| H12A | C12 | C14 | H14 | 52.2° | 60.0° |
| H12A | C12 | C14 | H14A | 66.7° | 179.9° |
| C13 | C16 | C15 | H16 | 180.0° | 180.0° |
| C13 | C16 | C15 | H15 | 179.9° | 180.0° |
| H13 | C13 | C16 | C15 | 179.9° | 180.0° |
| H13 | C13 | C16 | H16 | 0.0° | 0.0° |
| C17 | C14 | H14 | H14A | 118.4° | 120.0° |
| C14 | C17 | H17 | H17A | 120.0° | 120.0° |
| C14 | C17 | H17 | H17B | 120.0° | 120.0° |
| C14 | C17 | H17A | H17B | 120.0° | 120.0° |
| H14 | C14 | C17 | H17 | 59.5° | 60.0° |
| H14 | C14 | C17 | H17A | 179.5° | 60.0° |
| H14 | C14 | C17 | H17B | 60.5° | 180.0° |
| H14A | C14 | C17 | H17 | 59.5° | 180.0° |
| H14A | C14 | C17 | H17A | 60.5° | 60.0° |
| H14A | C14 | C17 | H17B | 179.5° | 60.0° |
| H15 | C15 | C16 | H16 | 0.1° | 0.0° |
| H17 | C17 | H17A | H17B | 120.0° | 120.0° |
