A1AX1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | C4 | sing | 1.53Å | 1.53Å | |
| C2 | C5 | sing | 1.51Å | 1.53Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C11 | sing | 1.47Å | 1.49Å | |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | O1 | doub | 1.21Å | 1.22Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C13 | N1 | sing | 1.35Å | 1.32Å | |
| C13 | O2 | doub | 1.21Å | 1.23Å | |
| C12 | H123 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H33 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C4 | H43 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N1 | HN12 | sing | 0.97Å | 1.00Å | |
| N1 | HN11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 108.5° | 109.5° |
| C1 | C2 | C4 | 109.8° | 109.4° |
| C1 | C2 | C5 | 106.4° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.4° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C3 | C2 | C4 | 110.3° | 109.5° |
| C3 | C2 | C5 | 109.8° | 109.5° |
| C2 | C3 | H33 | 109.5° | 109.5° |
| C2 | C3 | H32 | 109.4° | 109.4° |
| C2 | C3 | H31 | 109.5° | 109.5° |
| C4 | C2 | C5 | 111.9° | 109.5° |
| C2 | C4 | H43 | 109.5° | 109.5° |
| C2 | C4 | H42 | 109.4° | 109.4° |
| C2 | C4 | H41 | 109.4° | 109.5° |
| C2 | C5 | C6 | 124.3° | 119.9° |
| C2 | C5 | C10 | 117.9° | 119.8° |
| C6 | C5 | C10 | 117.8° | 120.3° |
| C5 | C6 | C7 | 121.1° | 120.2° |
| C5 | C6 | H6 | 119.5° | 119.9° |
| C5 | C10 | C9 | 121.8° | 120.2° |
| C5 | C10 | H10 | 119.1° | 119.9° |
| C6 | C7 | C8 | 120.1° | 119.8° |
| C7 | C6 | H6 | 119.4° | 119.9° |
| C6 | C7 | H7 | 120.0° | 120.1° |
| C7 | C8 | C9 | 119.2° | 119.7° |
| C7 | C8 | C11 | 125.8° | 120.2° |
| C8 | C7 | H7 | 119.9° | 120.1° |
| C9 | C8 | C11 | 115.0° | 120.1° |
| C8 | C9 | C10 | 120.0° | 119.8° |
| C8 | C9 | H9 | 120.0° | 120.1° |
| C8 | C11 | O1 | 119.9° | 120.0° |
| C8 | C11 | C12 | 119.1° | 120.0° |
| C9 | C10 | H10 | 119.1° | 119.9° |
| C10 | C9 | H9 | 120.0° | 120.1° |
| O1 | C11 | C12 | 120.9° | 120.0° |
| C11 | C12 | C13 | 111.5° | 109.5° |
| C11 | C12 | H123 | 109.0° | 109.5° |
| C11 | C12 | H122 | 109.0° | 109.5° |
| C12 | C13 | N1 | 116.2° | 120.0° |
| C12 | C13 | O2 | 120.1° | 120.0° |
| C13 | C12 | H123 | 109.0° | 109.5° |
| C13 | C12 | H122 | 109.0° | 109.4° |
| N1 | C13 | O2 | 123.7° | 120.0° |
| C13 | N1 | HN12 | 120.0° | 120.0° |
| C13 | N1 | HN11 | 120.0° | 120.0° |
| H123 | C12 | H122 | 109.5° | 109.5° |
| H13 | C1 | H11 | 109.5° | 109.5° |
| H13 | C1 | H12 | 109.4° | 109.4° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H33 | C3 | H32 | 109.5° | 109.4° |
| H33 | C3 | H31 | 109.4° | 109.5° |
| H32 | C3 | H31 | 109.5° | 109.5° |
| H43 | C4 | H42 | 109.5° | 109.5° |
| H43 | C4 | H41 | 109.5° | 109.4° |
| H42 | C4 | H41 | 109.5° | 109.5° |
| HN12 | N1 | HN11 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 120.3° | 120.0° |
| C1 | C2 | C3 | C5 | 115.9° | 120.0° |
| C1 | C2 | C4 | C5 | 118.0° | 120.0° |
| C1 | C2 | C5 | C6 | 142.9° | 60.0° |
| C1 | C2 | C5 | C10 | 38.1° | 120.0° |
| C2 | C1 | H13 | H11 | 120.0° | 120.0° |
| C2 | C1 | H13 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C1 | C2 | C3 | H33 | 180.0° | 60.0° |
| C1 | C2 | C3 | H32 | 60.0° | 180.0° |
| C1 | C2 | C3 | H31 | 60.0° | 60.0° |
| C1 | C2 | C4 | H43 | 180.0° | 60.0° |
| C1 | C2 | C4 | H42 | 60.0° | 180.0° |
| C1 | C2 | C4 | H41 | 60.0° | 60.0° |
| C3 | C2 | C4 | C5 | 122.5° | 120.0° |
| C3 | C2 | C5 | C6 | 99.9° | 60.0° |
| C3 | C2 | C5 | C10 | 79.1° | 120.0° |
| C3 | C2 | C1 | H13 | 180.0° | 60.0° |
| C3 | C2 | C1 | H11 | 60.0° | 180.0° |
| C3 | C2 | C1 | H12 | 60.0° | 60.0° |
| C2 | C3 | H33 | H32 | 120.0° | 119.9° |
| C2 | C3 | H33 | H31 | 120.0° | 120.1° |
| C2 | C3 | H32 | H31 | 120.0° | 120.0° |
| C3 | C2 | C4 | H43 | 60.5° | 180.0° |
| C3 | C2 | C4 | H42 | 59.5° | 60.0° |
| C3 | C2 | C4 | H41 | 179.5° | 60.0° |
| C4 | C2 | C5 | C6 | 23.0° | 180.0° |
| C4 | C2 | C5 | C10 | 158.1° | 0.1° |
| C4 | C2 | C1 | H13 | 59.4° | 180.0° |
| C4 | C2 | C1 | H11 | 60.6° | 60.0° |
| C4 | C2 | C1 | H12 | 179.4° | 60.0° |
| C4 | C2 | C3 | H33 | 59.7° | 60.0° |
| C4 | C2 | C3 | H32 | 179.7° | 60.0° |
| C4 | C2 | C3 | H31 | 60.3° | 180.0° |
| C2 | C4 | H43 | H42 | 120.0° | 120.0° |
| C2 | C4 | H43 | H41 | 120.0° | 120.0° |
| C2 | C4 | H42 | H41 | 120.0° | 120.0° |
| C2 | C5 | C6 | C10 | 178.9° | 179.9° |
| C2 | C5 | C6 | C7 | 179.8° | 180.0° |
| C2 | C5 | C10 | C9 | 179.9° | 179.7° |
| C5 | C2 | C1 | H13 | 61.9° | 60.0° |
| C5 | C2 | C1 | H11 | 178.1° | 60.0° |
| C5 | C2 | C1 | H12 | 58.1° | 180.0° |
| C2 | C5 | C10 | H10 | 0.1° | 0.0° |
| C5 | C2 | C3 | H33 | 64.1° | 180.0° |
| C5 | C2 | C3 | H32 | 55.9° | 60.0° |
| C5 | C2 | C3 | H31 | 175.9° | 60.0° |
| C5 | C2 | C4 | H43 | 62.0° | 60.0° |
| C5 | C2 | C4 | H42 | 178.0° | 60.0° |
| C5 | C2 | C4 | H41 | 58.0° | 180.0° |
| C2 | C5 | C6 | H6 | 0.2° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.3° | 0.1° |
| C6 | C5 | C10 | C9 | 0.9° | 0.2° |
| C6 | C5 | C10 | H10 | 179.1° | 179.9° |
| C5 | C6 | C7 | H7 | 179.6° | 180.0° |
| C10 | C5 | C6 | C7 | 0.9° | 0.1° |
| C5 | C10 | C9 | C8 | 0.3° | 0.5° |
| C5 | C10 | C9 | H10 | 180.0° | 179.7° |
| C10 | C5 | C6 | H6 | 179.2° | 179.9° |
| C5 | C10 | C9 | H9 | 179.7° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.2° | 0.2° |
| C6 | C7 | C8 | C11 | 179.6° | 180.0° |
| C7 | C8 | C9 | C11 | 179.8° | 179.8° |
| C7 | C8 | C9 | C10 | 0.2° | 0.5° |
| C7 | C8 | C11 | O1 | 160.5° | 0.1° |
| C7 | C8 | C11 | C12 | 17.0° | 179.8° |
| C8 | C7 | C6 | H6 | 179.7° | 179.9° |
| C7 | C8 | C9 | H9 | 179.8° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.5° |
| C9 | C8 | C11 | O1 | 19.3° | 179.7° |
| C9 | C8 | C11 | C12 | 163.2° | 0.0° |
| C8 | C9 | C10 | H10 | 179.6° | 179.8° |
| C9 | C8 | C7 | H7 | 179.8° | 179.7° |
| C11 | C8 | C9 | C10 | 179.6° | 179.7° |
| C8 | C11 | O1 | C12 | 177.5° | 179.7° |
| C8 | C11 | C12 | C13 | 101.8° | 179.7° |
| C8 | C11 | C12 | H123 | 137.9° | 59.7° |
| C8 | C11 | C12 | H122 | 18.5° | 60.3° |
| C11 | C8 | C7 | H7 | 0.4° | 0.1° |
| C11 | C8 | C9 | H9 | 0.4° | 0.2° |
| O1 | C11 | C12 | C13 | 75.7° | 0.0° |
| O1 | C11 | C12 | H123 | 44.6° | 120.0° |
| O1 | C11 | C12 | H122 | 164.0° | 120.0° |
| C11 | C12 | C13 | H123 | 120.3° | 120.0° |
| C11 | C12 | C13 | H122 | 120.3° | 120.0° |
| C11 | C12 | C13 | N1 | 0.6° | 180.0° |
| C11 | C12 | C13 | O2 | 178.9° | 0.0° |
| C11 | C12 | H123 | H122 | 119.0° | 120.0° |
| C12 | C13 | N1 | O2 | 179.6° | 180.0° |
| C13 | C12 | H123 | H122 | 119.0° | 120.0° |
| C12 | C13 | N1 | HN12 | 179.5° | 0.0° |
| C12 | C13 | N1 | HN11 | 0.5° | 180.0° |
| N1 | C13 | C12 | H123 | 121.0° | 60.0° |
| N1 | C13 | C12 | H122 | 119.7° | 60.0° |
| C13 | N1 | HN12 | HN11 | 180.0° | 180.0° |
| O2 | C13 | C12 | H123 | 58.6° | 120.0° |
| O2 | C13 | C12 | H122 | 60.7° | 120.1° |
| O2 | C13 | N1 | HN12 | 0.0° | 180.0° |
| O2 | C13 | N1 | HN11 | 180.0° | 0.1° |
| H13 | C1 | H11 | H12 | 120.0° | 119.9° |
| H10 | C10 | C9 | H9 | 0.3° | 0.3° |
| H33 | C3 | H32 | H31 | 120.0° | 120.0° |
| H43 | C4 | H42 | H41 | 120.0° | 120.0° |
| H6 | C6 | C7 | H7 | 0.3° | 0.0° |
