A1H5R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | N16 | doub | 1.32Å | 1.31Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| N16 | C11 | sing | 1.33Å | 1.33Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | N9 | sing | 1.46Å | 1.47Å | |
| C11 | N9 | sing | 1.39Å | 1.39Å | |
| C11 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| N9 | C8 | sing | 1.40Å | 1.40Å | |
| C14 | N17 | sing | 1.36Å | 1.35Å | Aromatic |
| C14 | C13 | doub | 1.41Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| N17 | C18 | doub | 1.30Å | 1.30Å | Aromatic |
| C8 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | N19 | sing | 1.38Å | 1.37Å | Aromatic |
| C18 | N19 | sing | 1.36Å | 1.36Å | Aromatic |
| N19 | C20 | sing | 1.46Å | 1.47Å | |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N16 | C15 | C14 | 120.0° | 120.4° |
| C15 | N16 | C11 | 123.3° | 122.3° |
| N16 | C15 | H11 | 120.0° | 119.8° |
| C15 | C14 | N17 | 134.5° | 134.4° |
| C15 | C14 | C13 | 118.4° | 118.8° |
| C14 | C15 | H11 | 120.0° | 119.8° |
| N16 | C11 | N9 | 118.6° | 119.5° |
| N16 | C11 | C12 | 120.5° | 121.1° |
| C6 | C7 | C8 | 120.0° | 119.9° |
| C7 | C6 | C5 | 120.0° | 120.1° |
| C7 | C6 | H8 | 120.0° | 120.0° |
| C6 | C7 | H9 | 120.0° | 120.0° |
| C7 | C8 | N9 | 120.1° | 120.0° |
| C7 | C8 | C3 | 120.4° | 119.9° |
| C8 | C7 | H9 | 120.0° | 120.1° |
| C10 | N9 | C11 | 123.3° | 120.0° |
| C10 | N9 | C8 | 115.0° | 120.1° |
| N9 | C10 | H13 | 109.5° | 109.5° |
| N9 | C10 | H14 | 109.5° | 109.5° |
| N9 | C10 | H15 | 109.5° | 109.5° |
| N9 | C11 | C12 | 120.9° | 119.4° |
| C11 | N9 | C8 | 121.2° | 120.0° |
| C11 | C12 | C13 | 117.7° | 118.7° |
| C11 | C12 | H10 | 121.1° | 120.7° |
| N9 | C8 | C3 | 119.5° | 120.1° |
| N17 | C14 | C13 | 107.1° | 106.8° |
| C14 | N17 | C18 | 108.7° | 109.6° |
| C14 | C13 | C12 | 120.1° | 118.7° |
| C14 | C13 | N19 | 106.6° | 106.1° |
| C6 | C5 | C4 | 119.9° | 120.1° |
| C6 | C5 | H7 | 120.1° | 120.0° |
| C5 | C6 | H8 | 120.0° | 119.9° |
| N17 | C18 | N19 | 111.2° | 110.1° |
| N17 | C18 | H12 | 124.4° | 124.9° |
| C8 | C3 | C4 | 118.0° | 119.9° |
| C8 | C3 | C2 | 122.7° | 120.0° |
| C12 | C13 | N19 | 133.3° | 135.2° |
| C13 | C12 | H10 | 121.1° | 120.6° |
| C13 | N19 | C18 | 106.5° | 107.3° |
| C13 | N19 | C20 | 125.3° | 126.4° |
| C18 | N19 | C20 | 128.2° | 126.4° |
| N19 | C18 | H12 | 124.4° | 124.9° |
| N19 | C20 | H16 | 109.5° | 109.5° |
| N19 | C20 | H17 | 109.5° | 109.5° |
| N19 | C20 | H18 | 109.5° | 109.5° |
| C5 | C4 | C3 | 121.7° | 120.1° |
| C5 | C4 | H6 | 119.2° | 119.9° |
| C4 | C5 | H7 | 120.1° | 119.9° |
| C4 | C3 | C2 | 119.3° | 120.0° |
| C3 | C4 | H6 | 119.1° | 120.0° |
| C3 | C2 | C1 | 111.8° | 109.5° |
| C3 | C2 | H4 | 108.9° | 109.5° |
| C3 | C2 | H5 | 108.9° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C1 | C2 | H4 | 108.9° | 109.5° |
| C1 | C2 | H5 | 108.9° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H4 | C2 | H5 | 109.4° | 109.5° |
| H13 | C10 | H14 | 109.5° | 109.4° |
| H13 | C10 | H15 | 109.5° | 109.5° |
| H14 | C10 | H15 | 109.5° | 109.5° |
| H16 | C20 | H17 | 109.5° | 109.5° |
| H16 | C20 | H18 | 109.4° | 109.4° |
| H17 | C20 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N16 | C15 | C14 | H11 | 180.0° | 179.4° |
| C15 | N16 | C11 | N9 | 177.1° | 179.7° |
| C15 | N16 | C11 | C12 | 0.0° | 0.6° |
| N16 | C15 | C14 | N17 | 179.7° | 180.0° |
| N16 | C15 | C14 | C13 | 0.5° | 0.3° |
| C14 | C15 | N16 | C11 | 0.3° | 0.6° |
| C15 | C14 | N17 | C13 | 179.8° | 179.7° |
| C15 | C14 | N17 | C18 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.4° | 0.0° |
| C15 | C14 | C13 | N19 | 179.5° | 180.0° |
| N16 | C11 | N9 | C10 | 9.6° | 5.3° |
| N16 | C11 | N9 | C12 | 177.0° | 179.8° |
| N16 | C11 | N9 | C8 | 179.1° | 174.8° |
| N16 | C11 | C12 | C13 | 0.2° | 0.2° |
| N16 | C11 | C12 | H10 | 179.8° | 179.7° |
| C11 | N16 | C15 | H11 | 179.7° | 179.9° |
| C6 | C7 | C8 | H9 | 180.0° | 179.8° |
| C6 | C7 | C8 | N9 | 179.1° | 180.0° |
| C7 | C6 | C5 | H8 | 180.0° | 180.0° |
| C6 | C7 | C8 | C3 | 0.4° | 0.6° |
| C7 | C6 | C5 | C4 | 0.4° | 0.0° |
| C7 | C6 | C5 | H7 | 179.6° | 180.0° |
| C7 | C8 | N9 | C10 | 91.7° | 90.0° |
| C7 | C8 | N9 | C11 | 96.3° | 90.0° |
| C7 | C8 | N9 | C3 | 179.5° | 179.4° |
| C8 | C7 | C6 | C5 | 0.2° | 0.2° |
| C7 | C8 | C3 | C4 | 0.8° | 0.6° |
| C7 | C8 | C3 | C2 | 179.2° | 179.7° |
| C8 | C7 | C6 | H8 | 179.8° | 179.8° |
| C10 | N9 | C11 | C8 | 171.3° | 180.0° |
| C10 | N9 | C11 | C12 | 167.5° | 175.0° |
| C10 | N9 | C8 | C3 | 87.8° | 89.4° |
| N9 | C10 | H13 | H14 | 120.0° | 120.0° |
| N9 | C10 | H13 | H15 | 120.0° | 120.0° |
| N9 | C10 | H14 | H15 | 120.0° | 120.0° |
| C11 | N9 | C8 | C3 | 84.2° | 90.6° |
| N9 | C11 | C12 | C13 | 177.1° | 180.0° |
| N9 | C11 | C12 | H10 | 2.8° | 0.1° |
| C11 | N9 | C10 | H13 | 180.0° | 90.0° |
| C11 | N9 | C10 | H14 | 60.0° | 150.0° |
| C11 | N9 | C10 | H15 | 60.0° | 30.0° |
| C12 | C11 | N9 | C8 | 3.9° | 5.0° |
| C11 | C12 | C13 | C14 | 0.0° | 0.1° |
| C11 | C12 | C13 | H10 | 180.0° | 179.9° |
| C11 | C12 | C13 | N19 | 179.8° | 180.0° |
| N9 | C8 | C3 | C4 | 178.7° | 180.0° |
| N9 | C8 | C3 | C2 | 0.3° | 0.3° |
| N9 | C8 | C7 | H9 | 0.9° | 0.3° |
| C8 | N9 | C10 | H13 | 8.2° | 90.0° |
| C8 | N9 | C10 | H14 | 128.2° | 30.0° |
| C8 | N9 | C10 | H15 | 111.8° | 150.0° |
| N17 | C14 | C13 | C12 | 179.8° | 179.8° |
| N17 | C14 | C13 | N19 | 0.3° | 0.2° |
| C14 | N17 | C18 | N19 | 0.7° | 0.2° |
| N17 | C14 | C15 | H11 | 0.3° | 0.6° |
| C14 | N17 | C18 | H12 | 179.3° | 179.8° |
| C13 | C14 | N17 | C18 | 0.2° | 0.2° |
| C14 | C13 | C12 | N19 | 179.8° | 179.9° |
| C14 | C13 | N19 | C18 | 0.7° | 0.1° |
| C14 | C13 | N19 | C20 | 179.1° | 179.9° |
| C14 | C13 | C12 | H10 | 180.0° | 180.0° |
| C13 | C14 | C15 | H11 | 179.5° | 179.6° |
| C6 | C5 | C4 | H7 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.0° | 0.0° |
| C6 | C5 | C4 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | H9 | 179.8° | 180.0° |
| N17 | C18 | N19 | C13 | 0.9° | 0.0° |
| N17 | C18 | N19 | H12 | 180.0° | 180.0° |
| N17 | C18 | N19 | C20 | 179.3° | 180.0° |
| C8 | C3 | C4 | C5 | 0.6° | 0.3° |
| C8 | C3 | C4 | C2 | 178.5° | 179.7° |
| C8 | C3 | C2 | C1 | 119.3° | 84.7° |
| C8 | C3 | C2 | H4 | 120.3° | 35.3° |
| C8 | C3 | C2 | H5 | 1.0° | 155.3° |
| C8 | C3 | C4 | H6 | 179.4° | 179.7° |
| C3 | C8 | C7 | H9 | 179.6° | 179.7° |
| C12 | C13 | N19 | C18 | 179.4° | 179.8° |
| C12 | C13 | N19 | C20 | 1.0° | 0.2° |
| C13 | N19 | C18 | C20 | 178.3° | 180.0° |
| N19 | C13 | C12 | H10 | 0.2° | 0.1° |
| C13 | N19 | C18 | H12 | 179.1° | 180.0° |
| C13 | N19 | C20 | H16 | 180.0° | 89.9° |
| C13 | N19 | C20 | H17 | 60.0° | 30.1° |
| C13 | N19 | C20 | H18 | 60.0° | 150.2° |
| C18 | N19 | C20 | H16 | 2.0° | 90.1° |
| C18 | N19 | C20 | H17 | 118.1° | 149.9° |
| C18 | N19 | C20 | H18 | 121.9° | 29.9° |
| C20 | N19 | C18 | H12 | 0.8° | 0.0° |
| N19 | C20 | H16 | H17 | 120.0° | 120.0° |
| N19 | C20 | H16 | H18 | 120.0° | 120.0° |
| N19 | C20 | H17 | H18 | 120.0° | 120.1° |
| C5 | C4 | C3 | H6 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 179.1° | 180.0° |
| C4 | C5 | C6 | H8 | 179.6° | 180.0° |
| C4 | C3 | C2 | C1 | 62.3° | 95.0° |
| C4 | C3 | C2 | H4 | 58.1° | 145.0° |
| C4 | C3 | C2 | H5 | 177.4° | 25.0° |
| C3 | C4 | C5 | H7 | 180.0° | 180.0° |
| C3 | C2 | C1 | H4 | 120.4° | 120.0° |
| C3 | C2 | C1 | H5 | 120.4° | 120.0° |
| C3 | C2 | C1 | H1 | 180.0° | 60.0° |
| C3 | C2 | C1 | H2 | 60.0° | 180.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C3 | C2 | H4 | H5 | 118.9° | 120.0° |
| C2 | C3 | C4 | H6 | 0.9° | 0.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.1° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 119.0° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 59.7° | 180.0° |
| H1 | C1 | C2 | H5 | 59.6° | 60.0° |
| H2 | C1 | C2 | H4 | 179.6° | 60.0° |
| H2 | C1 | C2 | H5 | 60.3° | 60.0° |
| H3 | C1 | C2 | H4 | 60.4° | 60.0° |
| H3 | C1 | C2 | H5 | 179.6° | 179.9° |
| H6 | C4 | C5 | H7 | 0.0° | 0.0° |
| H7 | C5 | C6 | H8 | 0.4° | 0.0° |
| H8 | C6 | C7 | H9 | 0.2° | 0.0° |
| H13 | C10 | H14 | H15 | 120.0° | 120.0° |
| H16 | C20 | H17 | H18 | 119.9° | 120.0° |
