A1AXJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C2 | N1 | sing | 1.47Å | 1.50Å | |
| N1 | C3 | sing | 1.47Å | 1.50Å | |
| N1 | C13 | sing | 1.47Å | 1.50Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | N2 | sing | 1.47Å | 1.46Å | |
| N2 | C5 | sing | 1.40Å | 1.43Å | |
| N2 | C12 | sing | 1.47Å | 1.46Å | |
| C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C11 | O1 | sing | 1.43Å | 1.41Å | |
| C12 | C13 | sing | 1.53Å | 1.51Å | |
| C7 | HC1 | sing | 1.08Å | 1.08Å | |
| C8 | HC8 | sing | 1.08Å | 1.08Å | |
| C11 | HC11 | sing | 1.09Å | 1.10Å | |
| C11 | HC10 | sing | 1.09Å | 1.10Å | |
| C12 | HC12 | sing | 1.09Å | 1.10Å | |
| C12 | HC13 | sing | 1.09Å | 1.10Å | |
| C13 | HC14 | sing | 1.09Å | 1.10Å | |
| C13 | HC15 | sing | 1.09Å | 1.10Å | |
| C9 | HC9 | sing | 1.08Å | 1.08Å | |
| C1 | HC18 | sing | 1.09Å | 1.10Å | |
| C1 | HC16 | sing | 1.09Å | 1.10Å | |
| C1 | HC17 | sing | 1.09Å | 1.10Å | |
| C2 | HC2 | sing | 1.09Å | 1.10Å | |
| C2 | HC3 | sing | 1.09Å | 1.10Å | |
| C3 | HC4 | sing | 1.09Å | 1.10Å | |
| C3 | HC5 | sing | 1.09Å | 1.10Å | |
| C4 | HC7 | sing | 1.09Å | 1.10Å | |
| C4 | HC6 | sing | 1.09Å | 1.10Å | |
| C6 | HC | sing | 1.08Å | 1.08Å | |
| O1 | HO | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N1 | 114.3° | 109.5° |
| C2 | C1 | HC18 | 109.5° | 109.5° |
| C2 | C1 | HC16 | 109.5° | 109.5° |
| C2 | C1 | HC17 | 109.5° | 109.5° |
| C1 | C2 | HC2 | 108.3° | 109.4° |
| C1 | C2 | HC3 | 108.3° | 109.5° |
| C2 | N1 | C3 | 110.6° | 111.0° |
| C2 | N1 | C13 | 111.9° | 111.0° |
| N1 | C2 | HC2 | 108.2° | 109.5° |
| N1 | C2 | HC3 | 108.2° | 109.5° |
| C3 | N1 | C13 | 111.9° | 110.9° |
| N1 | C3 | C4 | 111.3° | 109.3° |
| N1 | C3 | HC4 | 109.0° | 109.5° |
| N1 | C3 | HC5 | 109.0° | 109.5° |
| N1 | C13 | C12 | 111.1° | 109.3° |
| N1 | C13 | HC14 | 109.1° | 109.5° |
| N1 | C13 | HC15 | 109.1° | 109.5° |
| C3 | C4 | N2 | 109.6° | 109.4° |
| C4 | C3 | HC4 | 109.0° | 109.5° |
| C4 | C3 | HC5 | 109.0° | 109.5° |
| C3 | C4 | HC7 | 109.4° | 109.5° |
| C3 | C4 | HC6 | 109.4° | 109.5° |
| C4 | N2 | C5 | 122.8° | 111.0° |
| C4 | N2 | C12 | 114.6° | 110.9° |
| N2 | C4 | HC7 | 109.4° | 109.5° |
| N2 | C4 | HC6 | 109.4° | 109.5° |
| C5 | N2 | C12 | 122.5° | 111.0° |
| N2 | C5 | C6 | 120.0° | 120.1° |
| N2 | C5 | C10 | 120.0° | 120.1° |
| N2 | C12 | C13 | 109.5° | 109.4° |
| N2 | C12 | HC12 | 109.5° | 109.5° |
| N2 | C12 | HC13 | 109.4° | 109.5° |
| C6 | C5 | C10 | 119.9° | 119.9° |
| C5 | C6 | C7 | 120.5° | 119.9° |
| C5 | C6 | HC | 119.8° | 120.0° |
| C5 | C10 | C9 | 118.4° | 119.9° |
| C5 | C10 | C11 | 122.3° | 120.0° |
| C6 | C7 | C8 | 120.1° | 120.0° |
| C6 | C7 | HC1 | 120.0° | 120.0° |
| C7 | C6 | HC | 119.8° | 120.1° |
| C7 | C8 | C9 | 119.9° | 120.2° |
| C8 | C7 | HC1 | 119.9° | 120.0° |
| C7 | C8 | HC8 | 120.1° | 119.9° |
| C8 | C9 | C10 | 121.2° | 120.0° |
| C9 | C8 | HC8 | 120.0° | 119.9° |
| C8 | C9 | HC9 | 119.4° | 120.0° |
| C9 | C10 | C11 | 119.3° | 120.0° |
| C10 | C9 | HC9 | 119.4° | 120.0° |
| C10 | C11 | O1 | 114.1° | 109.5° |
| C10 | C11 | HC11 | 108.3° | 109.5° |
| C10 | C11 | HC10 | 108.3° | 109.5° |
| O1 | C11 | HC11 | 108.3° | 109.5° |
| O1 | C11 | HC10 | 108.3° | 109.5° |
| C11 | O1 | HO | 109.5° | 114.0° |
| C13 | C12 | HC12 | 109.5° | 109.5° |
| C13 | C12 | HC13 | 109.5° | 109.5° |
| C12 | C13 | HC14 | 109.1° | 109.5° |
| C12 | C13 | HC15 | 109.1° | 109.5° |
| HC11 | C11 | HC10 | 109.4° | 109.5° |
| HC12 | C12 | HC13 | 109.5° | 109.5° |
| HC14 | C13 | HC15 | 109.5° | 109.5° |
| HC18 | C1 | HC16 | 109.4° | 109.5° |
| HC18 | C1 | HC17 | 109.5° | 109.5° |
| HC16 | C1 | HC17 | 109.5° | 109.5° |
| HC2 | C2 | HC3 | 109.5° | 109.5° |
| HC4 | C3 | HC5 | 109.5° | 109.5° |
| HC7 | C4 | HC6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | HC2 | 120.7° | 119.9° |
| C1 | C2 | N1 | HC3 | 120.7° | 120.0° |
| C1 | C2 | N1 | C3 | 173.6° | 170.0° |
| C1 | C2 | N1 | C13 | 48.2° | 66.2° |
| C2 | C1 | HC18 | HC16 | 120.0° | 120.0° |
| C2 | C1 | HC18 | HC17 | 120.0° | 120.0° |
| C2 | C1 | HC16 | HC17 | 120.0° | 120.0° |
| C1 | C2 | HC2 | HC3 | 117.8° | 120.0° |
| C2 | N1 | C3 | C13 | 125.5° | 123.9° |
| C2 | N1 | C3 | C4 | 179.5° | 176.8° |
| C2 | N1 | C13 | C12 | 179.2° | 176.8° |
| C2 | N1 | C13 | HC14 | 58.9° | 56.9° |
| C2 | N1 | C13 | HC15 | 60.5° | 63.2° |
| N1 | C2 | C1 | HC18 | 180.0° | 60.0° |
| N1 | C2 | C1 | HC16 | 60.0° | 60.0° |
| N1 | C2 | C1 | HC17 | 60.0° | 180.0° |
| N1 | C2 | HC2 | HC3 | 117.7° | 120.0° |
| C2 | N1 | C3 | HC4 | 60.2° | 56.8° |
| C2 | N1 | C3 | HC5 | 59.2° | 63.2° |
| N1 | C3 | C4 | HC4 | 120.3° | 120.0° |
| N1 | C3 | C4 | HC5 | 120.3° | 119.9° |
| N1 | C3 | C4 | N2 | 53.5° | 58.4° |
| C3 | N1 | C13 | C12 | 54.5° | 59.3° |
| C3 | N1 | C13 | HC14 | 65.8° | 179.3° |
| C3 | N1 | C13 | HC15 | 174.7° | 60.6° |
| C3 | N1 | C2 | HC2 | 65.6° | 70.1° |
| C3 | N1 | C2 | HC3 | 52.9° | 50.0° |
| N1 | C3 | HC4 | HC5 | 119.2° | 120.0° |
| N1 | C3 | C4 | HC7 | 66.5° | 61.6° |
| N1 | C3 | C4 | HC6 | 173.5° | 178.4° |
| C13 | N1 | C3 | C4 | 54.1° | 59.3° |
| N1 | C13 | C12 | N2 | 54.4° | 58.4° |
| N1 | C13 | C12 | HC14 | 120.2° | 119.9° |
| N1 | C13 | C12 | HC15 | 120.2° | 120.0° |
| N1 | C13 | C12 | HC12 | 65.6° | 178.4° |
| N1 | C13 | C12 | HC13 | 174.4° | 61.6° |
| N1 | C13 | HC14 | HC15 | 119.3° | 120.1° |
| C13 | N1 | C2 | HC2 | 168.9° | 53.7° |
| C13 | N1 | C2 | HC3 | 72.6° | 173.8° |
| C13 | N1 | C3 | HC4 | 174.3° | 179.3° |
| C13 | N1 | C3 | HC5 | 66.2° | 60.6° |
| C3 | C4 | N2 | HC7 | 120.0° | 120.0° |
| C3 | C4 | N2 | HC6 | 120.0° | 119.9° |
| C3 | C4 | N2 | C5 | 120.8° | 176.8° |
| C3 | C4 | N2 | C12 | 56.8° | 59.4° |
| C4 | C3 | HC4 | HC5 | 119.2° | 120.1° |
| C3 | C4 | HC7 | HC6 | 119.9° | 120.0° |
| C4 | N2 | C5 | C12 | 177.5° | 123.8° |
| C4 | N2 | C5 | C6 | 106.7° | 64.5° |
| C4 | N2 | C5 | C10 | 72.9° | 115.9° |
| C4 | N2 | C12 | C13 | 57.3° | 59.4° |
| C4 | N2 | C12 | HC12 | 62.7° | 179.3° |
| C4 | N2 | C12 | HC13 | 177.3° | 60.7° |
| N2 | C4 | C3 | HC4 | 173.8° | 178.4° |
| N2 | C4 | C3 | HC5 | 66.7° | 61.5° |
| N2 | C4 | HC7 | HC6 | 119.9° | 120.1° |
| N2 | C5 | C6 | C10 | 179.6° | 179.7° |
| N2 | C5 | C6 | C7 | 179.1° | 179.7° |
| N2 | C5 | C10 | C9 | 179.5° | 179.7° |
| N2 | C5 | C10 | C11 | 0.4° | 0.3° |
| C5 | N2 | C12 | C13 | 120.3° | 176.8° |
| C5 | N2 | C12 | HC12 | 119.7° | 56.9° |
| C5 | N2 | C12 | HC13 | 0.3° | 63.2° |
| C5 | N2 | C4 | HC7 | 119.2° | 63.2° |
| C5 | N2 | C4 | HC6 | 0.8° | 56.9° |
| N2 | C5 | C6 | HC | 0.9° | 0.4° |
| C12 | N2 | C5 | C6 | 70.8° | 59.3° |
| C12 | N2 | C5 | C10 | 109.6° | 120.4° |
| N2 | C12 | C13 | HC12 | 120.0° | 119.9° |
| N2 | C12 | C13 | HC13 | 120.0° | 120.0° |
| N2 | C12 | HC12 | HC13 | 120.0° | 120.1° |
| N2 | C12 | C13 | HC14 | 65.8° | 178.4° |
| N2 | C12 | C13 | HC15 | 174.7° | 61.5° |
| C12 | N2 | C4 | HC7 | 63.2° | 60.6° |
| C12 | N2 | C4 | HC6 | 176.9° | 179.3° |
| C5 | C6 | C7 | HC | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.3° | 0.0° |
| C6 | C5 | C10 | C9 | 0.2° | 0.0° |
| C6 | C5 | C10 | C11 | 179.3° | 179.9° |
| C5 | C6 | C7 | HC1 | 179.7° | 179.9° |
| C10 | C5 | C6 | C7 | 0.5° | 0.0° |
| C5 | C10 | C9 | C8 | 0.3° | 0.0° |
| C5 | C10 | C9 | C11 | 179.1° | 180.0° |
| C5 | C10 | C11 | O1 | 155.4° | 174.8° |
| C5 | C10 | C11 | HC11 | 34.7° | 54.9° |
| C5 | C10 | C11 | HC10 | 84.0° | 65.1° |
| C5 | C10 | C9 | HC9 | 179.7° | 180.0° |
| C10 | C5 | C6 | HC | 179.5° | 180.0° |
| C6 | C7 | C8 | HC1 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.2° | 0.0° |
| C6 | C7 | C8 | HC8 | 179.8° | 179.9° |
| C7 | C8 | C9 | HC8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.5° | 0.1° |
| C7 | C8 | C9 | HC9 | 179.5° | 180.0° |
| C8 | C7 | C6 | HC | 179.7° | 180.0° |
| C8 | C9 | C10 | HC9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 178.8° | 180.0° |
| C9 | C8 | C7 | HC1 | 179.8° | 180.0° |
| C9 | C10 | C11 | O1 | 25.6° | 5.2° |
| C10 | C9 | C8 | HC8 | 179.4° | 180.0° |
| C9 | C10 | C11 | HC11 | 146.3° | 125.2° |
| C9 | C10 | C11 | HC10 | 95.1° | 114.8° |
| C10 | C11 | O1 | HC11 | 120.7° | 120.0° |
| C10 | C11 | O1 | HC10 | 120.7° | 120.0° |
| C10 | C11 | HC11 | HC10 | 117.9° | 120.0° |
| C11 | C10 | C9 | HC9 | 1.2° | 0.1° |
| C10 | C11 | O1 | HO | 180.0° | 180.0° |
| O1 | C11 | HC11 | HC10 | 117.9° | 120.0° |
| C13 | C12 | HC12 | HC13 | 120.0° | 120.0° |
| C12 | C13 | HC14 | HC15 | 119.3° | 120.0° |
| HC1 | C7 | C8 | HC8 | 0.2° | 0.1° |
| HC1 | C7 | C6 | HC | 0.3° | 0.0° |
| HC8 | C8 | C9 | HC9 | 0.5° | 0.1° |
| HC11 | C11 | O1 | HO | 59.3° | 60.0° |
| HC10 | C11 | O1 | HO | 59.3° | 60.0° |
| HC12 | C12 | C13 | HC14 | 174.2° | 61.7° |
| HC12 | C12 | C13 | HC15 | 54.7° | 58.4° |
| HC13 | C12 | C13 | HC14 | 54.2° | 58.3° |
| HC13 | C12 | C13 | HC15 | 65.3° | 178.4° |
| HC18 | C1 | HC16 | HC17 | 120.0° | 120.0° |
| HC18 | C1 | C2 | HC2 | 59.3° | 180.0° |
| HC18 | C1 | C2 | HC3 | 59.3° | 60.0° |
| HC16 | C1 | C2 | HC2 | 60.7° | 60.0° |
| HC16 | C1 | C2 | HC3 | 179.3° | 180.0° |
| HC17 | C1 | C2 | HC2 | 179.3° | 60.0° |
| HC17 | C1 | C2 | HC3 | 60.7° | 60.0° |
| HC4 | C3 | C4 | HC7 | 53.8° | 58.4° |
| HC4 | C3 | C4 | HC6 | 66.2° | 61.7° |
| HC5 | C3 | C4 | HC7 | 173.2° | 178.5° |
| HC5 | C3 | C4 | HC6 | 53.3° | 58.4° |
