A1H27
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | N5 | sing | 1.47Å | 1.46Å | |
| N10 | N5 | sing | 1.29Å | 1.35Å | Aromatic |
| N10 | N11 | doub | 1.29Å | 1.31Å | Aromatic |
| N5 | C15 | sing | 1.35Å | 1.34Å | Aromatic |
| N11 | C14 | sing | 1.34Å | 1.36Å | Aromatic |
| C15 | C14 | doub | 1.36Å | 1.37Å | Aromatic |
| C14 | C12 | sing | 1.48Å | 1.47Å | |
| O5 | C23 | doub | 1.21Å | 1.31Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | C10 | sing | 1.48Å | 1.49Å | |
| C23 | O6 | sing | 1.35Å | 1.22Å | |
| C10 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.49Å | 1.47Å | |
| C7 | N3 | sing | 1.35Å | 1.36Å | Aromatic |
| C7 | C6 | doub | 1.36Å | 1.37Å | Aromatic |
| N3 | N4 | doub | 1.29Å | 1.31Å | Aromatic |
| C6 | N2 | sing | 1.35Å | 1.34Å | Aromatic |
| N4 | N2 | sing | 1.29Å | 1.35Å | Aromatic |
| N2 | C5 | sing | 1.47Å | 1.46Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| O6 | H10 | sing | 0.97Å | 0.95Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | N5 | N10 | 120.8° | 125.7° |
| C16 | N5 | C15 | 128.1° | 125.8° |
| N5 | C16 | H7 | 109.5° | 109.4° |
| N5 | C16 | H8 | 109.5° | 109.4° |
| N5 | C16 | H9 | 109.5° | 109.5° |
| N5 | N10 | N11 | 107.0° | 110.4° |
| N10 | N5 | C15 | 110.9° | 108.5° |
| N10 | N11 | C14 | 109.1° | 108.8° |
| N5 | C15 | C14 | 105.2° | 106.0° |
| N5 | C15 | H6 | 127.4° | 127.0° |
| N11 | C14 | C15 | 107.8° | 106.2° |
| N11 | C14 | C12 | 122.7° | 126.9° |
| C15 | C14 | C12 | 129.4° | 126.9° |
| C14 | C15 | H6 | 127.4° | 127.0° |
| C14 | C12 | C11 | 120.5° | 119.9° |
| C14 | C12 | C13 | 119.8° | 120.0° |
| O5 | C23 | C10 | 114.7° | 120.0° |
| O5 | C23 | O6 | 123.3° | 120.0° |
| C12 | C11 | C10 | 120.2° | 119.9° |
| C11 | C12 | C13 | 119.7° | 120.0° |
| C12 | C11 | H5 | 119.9° | 120.0° |
| C11 | C10 | C23 | 119.8° | 120.0° |
| C11 | C10 | C9 | 119.9° | 120.0° |
| C10 | C11 | H5 | 119.9° | 120.1° |
| C12 | C13 | C8 | 120.5° | 120.1° |
| C12 | C13 | H11 | 119.7° | 120.0° |
| C10 | C23 | O6 | 122.1° | 120.0° |
| C23 | C10 | C9 | 120.3° | 120.0° |
| C23 | O6 | H10 | 109.5° | 117.0° |
| C10 | C9 | C8 | 120.2° | 119.9° |
| C10 | C9 | H12 | 119.9° | 120.0° |
| C13 | C8 | C9 | 119.6° | 120.0° |
| C13 | C8 | C7 | 119.8° | 120.0° |
| C8 | C13 | H11 | 119.8° | 120.0° |
| C9 | C8 | C7 | 120.6° | 120.0° |
| C8 | C9 | H12 | 119.9° | 120.0° |
| C8 | C7 | N3 | 122.5° | 126.9° |
| C8 | C7 | C6 | 129.8° | 126.9° |
| N3 | C7 | C6 | 107.7° | 106.2° |
| C7 | N3 | N4 | 109.1° | 108.8° |
| C7 | C6 | N2 | 105.2° | 106.0° |
| C7 | C6 | H4 | 127.4° | 127.0° |
| N3 | N4 | N2 | 107.0° | 110.5° |
| C6 | N2 | N4 | 110.9° | 108.6° |
| C6 | N2 | C5 | 128.5° | 125.7° |
| N2 | C6 | H4 | 127.4° | 127.0° |
| N4 | N2 | C5 | 120.6° | 125.7° |
| N2 | C5 | H1 | 109.5° | 109.5° |
| N2 | C5 | H2 | 109.5° | 109.4° |
| N2 | C5 | H3 | 109.4° | 109.5° |
| H1 | C5 | H2 | 109.5° | 109.5° |
| H1 | C5 | H3 | 109.5° | 109.5° |
| H2 | C5 | H3 | 109.5° | 109.5° |
| H7 | C16 | H8 | 109.5° | 109.5° |
| H7 | C16 | H9 | 109.5° | 109.5° |
| H8 | C16 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | N5 | N10 | C15 | 175.6° | 179.9° |
| C16 | N5 | N10 | N11 | 174.6° | 180.0° |
| C16 | N5 | C15 | C14 | 173.8° | 180.0° |
| C16 | N5 | C15 | H6 | 6.2° | 0.0° |
| N5 | C16 | H7 | H8 | 120.0° | 119.9° |
| N5 | C16 | H7 | H9 | 120.0° | 120.0° |
| N5 | C16 | H8 | H9 | 120.0° | 120.0° |
| N5 | N10 | N11 | C14 | 0.2° | 0.0° |
| N10 | N5 | C15 | C14 | 1.3° | 0.0° |
| N10 | N5 | C15 | H6 | 178.7° | 180.0° |
| N10 | N5 | C16 | H7 | 0.0° | 90.0° |
| N10 | N5 | C16 | H8 | 120.0° | 150.1° |
| N10 | N5 | C16 | H9 | 120.0° | 30.0° |
| N11 | N10 | N5 | C15 | 1.0° | 0.1° |
| N10 | N11 | C14 | C15 | 0.7° | 0.0° |
| N10 | N11 | C14 | C12 | 176.9° | 180.0° |
| N5 | C15 | C14 | N11 | 1.2° | 0.0° |
| N5 | C15 | C14 | H6 | 180.0° | 180.0° |
| N5 | C15 | C14 | C12 | 176.2° | 179.9° |
| C15 | N5 | C16 | H7 | 174.8° | 89.9° |
| C15 | N5 | C16 | H8 | 54.8° | 30.0° |
| C15 | N5 | C16 | H9 | 65.2° | 150.1° |
| N11 | C14 | C15 | C12 | 177.4° | 180.0° |
| N11 | C14 | C12 | C11 | 11.2° | 175.0° |
| N11 | C14 | C12 | C13 | 171.6° | 5.3° |
| N11 | C14 | C15 | H6 | 178.8° | 180.0° |
| C15 | C14 | C12 | C11 | 165.8° | 5.1° |
| C15 | C14 | C12 | C13 | 11.3° | 174.7° |
| C14 | C12 | C11 | C13 | 177.2° | 179.8° |
| C14 | C12 | C11 | C10 | 176.6° | 180.0° |
| C14 | C12 | C13 | C8 | 176.5° | 179.7° |
| C14 | C12 | C11 | H5 | 3.4° | 0.3° |
| C12 | C14 | C15 | H6 | 3.8° | 0.0° |
| C14 | C12 | C13 | H11 | 3.5° | 0.2° |
| O5 | C23 | C10 | C11 | 0.2° | 0.1° |
| O5 | C23 | C10 | O6 | 179.8° | 179.9° |
| O5 | C23 | C10 | C9 | 178.9° | 179.7° |
| O5 | C23 | O6 | H10 | 0.0° | 0.0° |
| C12 | C11 | C10 | H5 | 180.0° | 179.7° |
| C12 | C11 | C10 | C23 | 178.7° | 180.0° |
| C12 | C11 | C10 | C9 | 0.3° | 0.3° |
| C11 | C12 | C13 | C8 | 0.8° | 0.0° |
| C11 | C12 | C13 | H11 | 179.3° | 180.0° |
| C10 | C11 | C12 | C13 | 0.6° | 0.3° |
| C11 | C10 | C23 | C9 | 179.1° | 179.6° |
| C11 | C10 | C23 | O6 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.2° | 0.0° |
| C11 | C10 | C9 | H12 | 179.8° | 180.0° |
| C12 | C13 | C8 | H11 | 180.0° | 179.9° |
| C12 | C13 | C8 | C9 | 0.6° | 0.3° |
| C12 | C13 | C8 | C7 | 178.1° | 180.0° |
| C13 | C12 | C11 | H5 | 179.4° | 180.0° |
| C23 | C10 | C9 | C8 | 178.9° | 179.7° |
| C23 | C10 | C11 | H5 | 1.3° | 0.3° |
| C10 | C23 | O6 | H10 | 179.8° | 179.9° |
| C23 | C10 | C9 | H12 | 1.1° | 0.3° |
| O6 | C23 | C10 | C9 | 0.9° | 0.4° |
| C10 | C9 | C8 | C13 | 0.4° | 0.3° |
| C10 | C9 | C8 | H12 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 178.4° | 180.0° |
| C9 | C10 | C11 | H5 | 179.7° | 180.0° |
| C13 | C8 | C9 | C7 | 178.7° | 179.7° |
| C13 | C8 | C7 | N3 | 171.1° | 0.1° |
| C13 | C8 | C7 | C6 | 8.1° | 180.0° |
| C13 | C8 | C9 | H12 | 179.6° | 179.7° |
| C9 | C8 | C7 | N3 | 7.6° | 179.8° |
| C9 | C8 | C7 | C6 | 173.2° | 0.3° |
| C9 | C8 | C13 | H11 | 179.4° | 179.7° |
| C8 | C7 | N3 | C6 | 179.3° | 179.9° |
| C8 | C7 | N3 | N4 | 179.3° | 180.0° |
| C8 | C7 | C6 | N2 | 179.3° | 179.9° |
| C8 | C7 | C6 | H4 | 0.7° | 0.1° |
| C7 | C8 | C13 | H11 | 1.9° | 0.1° |
| C7 | C8 | C9 | H12 | 1.6° | 0.0° |
| N3 | C7 | C6 | N2 | 0.0° | 0.0° |
| C7 | N3 | N4 | N2 | 0.1° | 0.0° |
| N3 | C7 | C6 | H4 | 179.9° | 180.0° |
| C6 | C7 | N3 | N4 | 0.1° | 0.0° |
| C7 | C6 | N2 | H4 | 180.0° | 180.0° |
| C7 | C6 | N2 | N4 | 0.1° | 0.0° |
| C7 | C6 | N2 | C5 | 179.4° | 180.0° |
| N3 | N4 | N2 | C6 | 0.2° | 0.0° |
| N3 | N4 | N2 | C5 | 179.4° | 180.0° |
| C6 | N2 | N4 | C5 | 179.6° | 180.0° |
| C6 | N2 | C5 | H1 | 179.6° | 90.0° |
| C6 | N2 | C5 | H2 | 59.5° | 150.0° |
| C6 | N2 | C5 | H3 | 60.4° | 30.0° |
| N4 | N2 | C5 | H1 | 0.0° | 90.0° |
| N4 | N2 | C5 | H2 | 120.0° | 30.0° |
| N4 | N2 | C5 | H3 | 120.0° | 150.0° |
| N4 | N2 | C6 | H4 | 179.8° | 179.9° |
| N2 | C5 | H1 | H2 | 120.0° | 120.0° |
| N2 | C5 | H1 | H3 | 120.0° | 120.0° |
| N2 | C5 | H2 | H3 | 120.0° | 120.0° |
| C5 | N2 | C6 | H4 | 0.6° | 0.0° |
| H1 | C5 | H2 | H3 | 120.0° | 120.0° |
| H7 | C16 | H8 | H9 | 120.0° | 120.1° |
