A3H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C12 | sing | 1.51Å | 1.56Å | |
| C12 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| N2 | C7 | trip | 1.14Å | 1.15Å | |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C4 | sing | 1.43Å | 1.44Å | |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C2 | sing | 1.48Å | 1.48Å | |
| C4 | C5 | sing | 1.47Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.36Å | 1.39Å | Aromatic |
| C2 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | C | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | N1 | sing | 1.36Å | 1.36Å | Aromatic |
| C | C1 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | N1 | sing | 1.38Å | 1.33Å | Aromatic |
| C6 | N | doub | 1.33Å | 1.33Å | Aromatic |
| C1 | N | sing | 1.32Å | 1.36Å | Aromatic |
| C1 | N3 | sing | 1.39Å | 1.36Å | |
| N5 | N4 | sing | 1.40Å | 1.34Å | Aromatic |
| N5 | C14 | doub | 1.31Å | 1.32Å | Aromatic |
| C17 | N4 | sing | 1.46Å | 1.46Å | |
| N4 | C16 | sing | 1.35Å | 1.36Å | Aromatic |
| N3 | C14 | sing | 1.40Å | 1.37Å | |
| C14 | C15 | sing | 1.40Å | 1.38Å | Aromatic |
| C16 | C15 | doub | 1.35Å | 1.38Å | Aromatic |
| C | H1 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N3 | H4 | sing | 0.97Å | 1.00Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C12 | C11 | 122.8° | 119.9° |
| C18 | C12 | C13 | 118.6° | 119.9° |
| C12 | C18 | H14 | 109.5° | 109.5° |
| C12 | C18 | H15 | 109.4° | 109.5° |
| C12 | C18 | H16 | 109.5° | 109.5° |
| C11 | C12 | C13 | 118.5° | 120.1° |
| C12 | C11 | C10 | 119.4° | 120.3° |
| C12 | C11 | H7 | 120.3° | 119.9° |
| C12 | C13 | C8 | 123.0° | 119.9° |
| C12 | C13 | H8 | 118.5° | 120.1° |
| C11 | C10 | C9 | 122.3° | 120.1° |
| C11 | C10 | H6 | 118.9° | 119.9° |
| C10 | C11 | H7 | 120.3° | 119.9° |
| C13 | C8 | C9 | 117.8° | 119.7° |
| C13 | C8 | C2 | 116.9° | 120.2° |
| C8 | C13 | H8 | 118.5° | 120.0° |
| N2 | C7 | C4 | 179.5° | 180.0° |
| C10 | C9 | C8 | 118.8° | 119.9° |
| C10 | C9 | H5 | 120.6° | 120.0° |
| C9 | C10 | H6 | 118.8° | 119.9° |
| C7 | C4 | C5 | 126.6° | 126.8° |
| C7 | C4 | C3 | 124.7° | 126.8° |
| C9 | C8 | C2 | 124.8° | 120.1° |
| C8 | C9 | H5 | 120.6° | 120.1° |
| C8 | C2 | C5 | 124.6° | 121.1° |
| C8 | C2 | C | 112.8° | 121.0° |
| C5 | C4 | C3 | 108.7° | 106.4° |
| C4 | C5 | C2 | 136.3° | 134.2° |
| C4 | C5 | C6 | 104.0° | 106.2° |
| C4 | C3 | N1 | 108.1° | 109.6° |
| C4 | C3 | H3 | 125.9° | 125.2° |
| C5 | C2 | C | 122.3° | 117.9° |
| C2 | C5 | C6 | 119.6° | 119.6° |
| C2 | C | C1 | 114.4° | 119.2° |
| C2 | C | H1 | 122.8° | 120.4° |
| C5 | C6 | N1 | 111.3° | 107.3° |
| C5 | C6 | N | 118.1° | 119.9° |
| C3 | N1 | C6 | 107.7° | 110.5° |
| C3 | N1 | H2 | 126.2° | 124.8° |
| N1 | C3 | H3 | 125.9° | 125.2° |
| C | C1 | N | 122.3° | 121.4° |
| C | C1 | N3 | 126.4° | 119.3° |
| C1 | C | H1 | 122.8° | 120.4° |
| N1 | C6 | N | 130.6° | 132.8° |
| C6 | N1 | H2 | 126.1° | 124.7° |
| C6 | N | C1 | 123.2° | 121.9° |
| N | C1 | N3 | 111.2° | 119.3° |
| C1 | N3 | C14 | 125.1° | 120.0° |
| C1 | N3 | H4 | 117.4° | 120.0° |
| N4 | N5 | C14 | 107.4° | 108.2° |
| N5 | N4 | C17 | 125.6° | 126.0° |
| N5 | N4 | C16 | 110.8° | 108.0° |
| N5 | C14 | N3 | 128.4° | 125.9° |
| N5 | C14 | C15 | 109.4° | 108.1° |
| C17 | N4 | C16 | 123.5° | 125.9° |
| N4 | C17 | H11 | 109.5° | 109.5° |
| N4 | C17 | H12 | 109.5° | 109.5° |
| N4 | C17 | H13 | 109.4° | 109.5° |
| N4 | C16 | C15 | 105.9° | 107.9° |
| N4 | C16 | H10 | 127.0° | 126.1° |
| N3 | C14 | C15 | 122.2° | 126.0° |
| C14 | N3 | H4 | 117.4° | 120.0° |
| C14 | C15 | C16 | 106.4° | 107.8° |
| C14 | C15 | H9 | 126.8° | 126.1° |
| C16 | C15 | H9 | 126.8° | 126.1° |
| C15 | C16 | H10 | 127.0° | 126.0° |
| H11 | C17 | H12 | 109.4° | 109.4° |
| H11 | C17 | H13 | 109.5° | 109.5° |
| H12 | C17 | H13 | 109.5° | 109.4° |
| H14 | C18 | H15 | 109.5° | 109.5° |
| H14 | C18 | H16 | 109.4° | 109.5° |
| H15 | C18 | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C12 | C11 | C13 | 176.9° | 179.8° |
| C18 | C12 | C11 | C10 | 179.3° | 180.0° |
| C18 | C12 | C13 | C8 | 177.8° | 179.7° |
| C18 | C12 | C11 | H7 | 0.7° | 0.0° |
| C18 | C12 | C13 | H8 | 2.2° | 0.3° |
| C12 | C18 | H14 | H15 | 120.0° | 120.0° |
| C12 | C18 | H14 | H16 | 120.0° | 120.0° |
| C12 | C18 | H15 | H16 | 120.0° | 120.0° |
| C12 | C11 | C10 | H7 | 180.0° | 180.0° |
| C11 | C12 | C13 | C8 | 0.8° | 0.6° |
| C12 | C11 | C10 | C9 | 0.6° | 0.1° |
| C12 | C11 | C10 | H6 | 179.4° | 180.0° |
| C11 | C12 | C13 | H8 | 179.2° | 179.9° |
| C11 | C12 | C18 | H14 | 91.7° | 90.0° |
| C11 | C12 | C18 | H15 | 148.3° | 150.0° |
| C11 | C12 | C18 | H16 | 28.3° | 30.0° |
| C13 | C12 | C11 | C10 | 2.4° | 0.2° |
| C12 | C13 | C8 | H8 | 180.0° | 179.4° |
| C12 | C13 | C8 | C9 | 2.6° | 0.5° |
| C12 | C13 | C8 | C2 | 174.9° | 179.7° |
| C13 | C12 | C11 | H7 | 177.6° | 179.7° |
| C13 | C12 | C18 | H14 | 91.4° | 89.7° |
| C13 | C12 | C18 | H15 | 28.6° | 30.3° |
| C13 | C12 | C18 | H16 | 148.6° | 150.2° |
| C11 | C10 | C9 | H6 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 2.9° | 0.1° |
| C11 | C10 | C9 | H5 | 177.1° | 180.0° |
| C13 | C8 | C9 | C10 | 4.3° | 0.2° |
| C13 | C8 | C9 | C2 | 171.6° | 179.8° |
| C13 | C8 | C2 | C5 | 50.7° | 129.7° |
| C13 | C8 | C2 | C | 123.8° | 50.2° |
| C13 | C8 | C9 | H5 | 175.6° | 179.7° |
| N2 | C7 | C4 | C5 | 99.8° | 68.3° |
| N2 | C7 | C4 | C3 | 78.8° | 111.7° |
| C10 | C9 | C8 | H5 | 180.0° | 179.9° |
| C10 | C9 | C8 | C2 | 176.0° | 180.0° |
| C9 | C10 | C11 | H7 | 179.4° | 180.0° |
| C7 | C4 | C5 | C3 | 178.8° | 180.0° |
| C7 | C4 | C5 | C2 | 3.2° | 0.1° |
| C7 | C4 | C5 | C6 | 179.5° | 180.0° |
| C7 | C4 | C3 | N1 | 178.3° | 180.0° |
| C7 | C4 | C3 | H3 | 1.7° | 0.0° |
| C9 | C8 | C2 | C5 | 137.7° | 50.0° |
| C9 | C8 | C2 | C | 47.9° | 130.0° |
| C8 | C9 | C10 | H6 | 177.1° | 180.0° |
| C9 | C8 | C13 | H8 | 177.4° | 179.9° |
| C8 | C2 | C5 | C4 | 6.6° | 0.0° |
| C8 | C2 | C5 | C | 173.9° | 179.9° |
| C8 | C2 | C5 | C6 | 177.5° | 179.9° |
| C8 | C2 | C | C1 | 179.2° | 179.9° |
| C8 | C2 | C | H1 | 0.8° | 0.0° |
| C2 | C8 | C9 | H5 | 4.0° | 0.0° |
| C2 | C8 | C13 | H8 | 5.1° | 0.3° |
| C4 | C5 | C2 | C6 | 175.8° | 180.0° |
| C4 | C5 | C2 | C | 179.4° | 179.9° |
| C5 | C4 | C3 | N1 | 0.5° | 0.0° |
| C4 | C5 | C6 | N1 | 3.5° | 0.0° |
| C4 | C5 | C6 | N | 177.8° | 180.0° |
| C5 | C4 | C3 | H3 | 179.5° | 179.9° |
| C3 | C4 | C5 | C2 | 178.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.7° | 0.0° |
| C4 | C3 | N1 | H3 | 180.0° | 179.9° |
| C4 | C3 | N1 | C6 | 2.7° | 0.0° |
| C4 | C3 | N1 | H2 | 177.3° | 180.0° |
| C5 | C2 | C | C1 | 4.6° | 0.0° |
| C2 | C5 | C6 | N1 | 179.5° | 180.0° |
| C2 | C5 | C6 | N | 0.8° | 0.0° |
| C5 | C2 | C | H1 | 175.4° | 180.0° |
| C | C2 | C5 | C6 | 3.6° | 0.0° |
| C2 | C | C1 | H1 | 180.0° | 180.0° |
| C2 | C | C1 | N | 3.3° | 0.0° |
| C2 | C | C1 | N3 | 179.7° | 180.0° |
| C5 | C6 | N1 | C3 | 3.9° | 0.0° |
| C5 | C6 | N1 | N | 178.4° | 180.0° |
| C5 | C6 | N | C1 | 0.5° | 0.0° |
| C5 | C6 | N1 | H2 | 176.0° | 180.0° |
| C3 | N1 | C6 | H2 | 180.0° | 180.0° |
| C3 | N1 | C6 | N | 177.6° | 180.0° |
| C | C1 | N | C6 | 0.8° | 0.0° |
| C | C1 | N | N3 | 177.4° | 180.0° |
| C | C1 | N3 | C14 | 9.4° | 174.6° |
| C | C1 | N3 | H4 | 170.7° | 5.4° |
| N1 | C6 | N | C1 | 177.8° | 180.0° |
| C6 | N1 | C3 | H3 | 177.3° | 179.9° |
| C6 | N | C1 | N3 | 178.2° | 180.0° |
| N | C6 | N1 | H2 | 2.4° | 0.0° |
| N | C1 | N3 | C14 | 173.3° | 5.5° |
| N | C1 | C | H1 | 176.7° | 180.0° |
| N | C1 | N3 | H4 | 6.6° | 174.6° |
| C1 | N3 | C14 | N5 | 4.6° | 174.0° |
| C1 | N3 | C14 | H4 | 180.0° | 179.9° |
| C1 | N3 | C14 | C15 | 174.0° | 5.9° |
| N3 | C1 | C | H1 | 0.3° | 0.0° |
| N5 | N4 | C17 | C16 | 179.6° | 179.8° |
| N4 | N5 | C14 | N3 | 179.4° | 180.0° |
| N4 | N5 | C14 | C15 | 0.7° | 0.1° |
| N5 | N4 | C16 | C15 | 1.1° | 0.1° |
| N5 | N4 | C16 | H10 | 178.9° | 180.0° |
| N5 | N4 | C17 | H11 | 0.0° | 89.7° |
| N5 | N4 | C17 | H12 | 120.0° | 30.2° |
| N5 | N4 | C17 | H13 | 120.0° | 150.3° |
| C14 | N5 | N4 | C17 | 178.5° | 179.8° |
| C14 | N5 | N4 | C16 | 1.1° | 0.1° |
| N5 | C14 | N3 | C15 | 178.6° | 179.9° |
| N5 | C14 | C15 | C16 | 0.0° | 0.0° |
| N5 | C14 | N3 | H4 | 175.4° | 5.9° |
| N5 | C14 | C15 | H9 | 180.0° | 180.0° |
| C17 | N4 | C16 | C15 | 178.5° | 179.8° |
| C17 | N4 | C16 | H10 | 1.5° | 0.2° |
| N4 | C17 | H11 | H12 | 120.0° | 120.0° |
| N4 | C17 | H11 | H13 | 120.0° | 120.1° |
| N4 | C17 | H12 | H13 | 120.0° | 120.1° |
| N4 | C16 | C15 | C14 | 0.7° | 0.0° |
| N4 | C16 | C15 | H10 | 180.0° | 179.9° |
| N4 | C16 | C15 | H9 | 179.3° | 180.0° |
| C16 | N4 | C17 | H11 | 179.6° | 90.1° |
| C16 | N4 | C17 | H12 | 60.4° | 150.0° |
| C16 | N4 | C17 | H13 | 59.6° | 29.9° |
| N3 | C14 | C15 | C16 | 178.8° | 180.0° |
| N3 | C14 | C15 | H9 | 1.2° | 0.0° |
| C14 | C15 | C16 | H9 | 180.0° | 180.0° |
| C15 | C14 | N3 | H4 | 6.0° | 174.1° |
| C14 | C15 | C16 | H10 | 179.3° | 180.0° |
| H2 | N1 | C3 | H3 | 2.7° | 0.1° |
| H5 | C9 | C10 | H6 | 2.9° | 0.0° |
| H6 | C10 | C11 | H7 | 0.6° | 0.0° |
| H9 | C15 | C16 | H10 | 0.7° | 0.1° |
| H11 | C17 | H12 | H13 | 120.0° | 119.9° |
| H14 | C18 | H15 | H16 | 120.0° | 120.0° |
