A1AUM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.52Å | |
| C1 | O | doub | 1.21Å | 1.22Å | |
| C1 | N | sing | 1.35Å | 1.38Å | |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | N | sing | 1.41Å | 1.42Å | |
| C2 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| N | C9 | sing | 1.46Å | 1.49Å | |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | N1 | sing | 1.40Å | 1.39Å | |
| C13 | C9 | sing | 1.54Å | 1.54Å | |
| C13 | C12 | sing | 1.54Å | 1.52Å | |
| N1 | C8 | sing | 1.35Å | 1.35Å | |
| C9 | C8 | sing | 1.50Å | 1.53Å | |
| C9 | C10 | sing | 1.54Å | 1.54Å | |
| C8 | O1 | doub | 1.21Å | 1.22Å | |
| C12 | C11 | sing | 1.54Å | 1.50Å | |
| C10 | C11 | sing | 1.54Å | 1.52Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | O | 122.0° | 120.0° |
| C | C1 | N | 114.9° | 120.0° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.5° | 109.4° |
| C1 | C | H11 | 109.5° | 109.5° |
| O | C1 | N | 123.1° | 120.0° |
| C1 | N | C2 | 123.5° | 121.1° |
| C1 | N | C9 | 119.3° | 121.2° |
| C3 | C4 | C5 | 120.5° | 120.1° |
| C4 | C3 | C2 | 119.6° | 119.7° |
| C3 | C4 | H2 | 119.8° | 119.9° |
| C4 | C3 | H16 | 120.2° | 120.1° |
| C4 | C5 | C6 | 120.5° | 120.4° |
| C5 | C4 | H2 | 119.8° | 120.0° |
| C4 | C5 | H3 | 119.7° | 119.8° |
| C3 | C2 | N | 122.0° | 121.0° |
| C3 | C2 | C7 | 120.1° | 120.3° |
| C2 | C3 | H16 | 120.2° | 120.2° |
| C5 | C6 | C7 | 119.8° | 120.0° |
| C6 | C5 | H3 | 119.8° | 119.9° |
| C5 | C6 | H4 | 120.1° | 120.0° |
| N | C2 | C7 | 117.9° | 118.8° |
| C2 | N | C9 | 117.3° | 117.8° |
| C2 | C7 | C6 | 119.6° | 119.5° |
| C2 | C7 | N1 | 119.8° | 120.0° |
| N | C9 | C13 | 109.8° | 110.5° |
| N | C9 | C8 | 112.9° | 110.7° |
| N | C9 | C10 | 107.6° | 110.5° |
| C6 | C7 | N1 | 120.6° | 120.5° |
| C7 | C6 | H4 | 120.1° | 120.0° |
| C7 | N1 | C8 | 125.2° | 120.6° |
| C7 | N1 | H1 | 117.4° | 119.8° |
| C9 | C13 | C12 | 104.4° | 104.2° |
| C13 | C9 | C8 | 108.8° | 110.9° |
| C13 | C9 | C10 | 108.0° | 103.7° |
| C9 | C13 | H7 | 110.7° | 110.5° |
| C9 | C13 | H8 | 110.7° | 110.5° |
| C13 | C12 | C11 | 105.7° | 106.6° |
| C12 | C13 | H7 | 110.7° | 110.5° |
| C12 | C13 | H8 | 110.7° | 110.5° |
| C13 | C12 | H14 | 110.4° | 110.0° |
| C13 | C12 | H15 | 110.4° | 110.0° |
| N1 | C8 | C9 | 115.8° | 120.4° |
| N1 | C8 | O1 | 121.3° | 119.8° |
| C8 | N1 | H1 | 117.4° | 119.6° |
| C8 | C9 | C10 | 109.6° | 110.3° |
| C9 | C8 | O1 | 122.9° | 119.8° |
| C9 | C10 | C11 | 104.0° | 104.1° |
| C9 | C10 | H5 | 110.8° | 110.5° |
| C9 | C10 | H6 | 110.8° | 110.5° |
| C12 | C11 | C10 | 105.3° | 106.6° |
| C12 | C11 | H12 | 110.5° | 110.0° |
| C12 | C11 | H13 | 110.5° | 110.0° |
| C11 | C12 | H14 | 110.4° | 110.1° |
| C11 | C12 | H15 | 110.4° | 110.0° |
| C11 | C10 | H5 | 110.8° | 110.5° |
| C11 | C10 | H6 | 110.8° | 110.5° |
| C10 | C11 | H12 | 110.5° | 110.0° |
| C10 | C11 | H13 | 110.5° | 110.0° |
| H5 | C10 | H6 | 109.5° | 110.6° |
| H7 | C13 | H8 | 109.5° | 110.5° |
| H9 | C | H10 | 109.5° | 109.4° |
| H9 | C | H11 | 109.5° | 109.5° |
| H10 | C | H11 | 109.5° | 109.5° |
| H12 | C11 | H13 | 109.5° | 110.1° |
| H14 | C12 | H15 | 109.5° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | O | N | 179.0° | 180.0° |
| C | C1 | N | C2 | 70.2° | 16.7° |
| C | C1 | N | C9 | 109.8° | 163.4° |
| C1 | C | H9 | H10 | 120.0° | 119.9° |
| C1 | C | H9 | H11 | 120.0° | 120.0° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| O | C1 | N | C2 | 108.9° | 163.4° |
| O | C1 | N | C9 | 71.1° | 16.6° |
| O | C1 | C | H9 | 0.0° | 53.2° |
| O | C1 | C | H10 | 120.0° | 173.2° |
| O | C1 | C | H11 | 120.0° | 66.8° |
| C1 | N | C2 | C3 | 27.4° | 27.7° |
| C1 | N | C2 | C9 | 180.0° | 180.0° |
| C1 | N | C2 | C7 | 152.3° | 152.6° |
| C1 | N | C9 | C13 | 19.3° | 17.0° |
| C1 | N | C9 | C8 | 140.9° | 140.3° |
| C1 | N | C9 | C10 | 98.1° | 97.2° |
| N | C1 | C | H9 | 179.1° | 126.8° |
| N | C1 | C | H10 | 60.9° | 6.8° |
| N | C1 | C | H11 | 59.1° | 113.2° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | H16 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C4 | C3 | C2 | N | 179.4° | 179.7° |
| C4 | C3 | C2 | C7 | 0.2° | 0.0° |
| C3 | C4 | C5 | H3 | 179.9° | 179.8° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C4 | C5 | C6 | H3 | 180.0° | 179.7° |
| C4 | C5 | C6 | C7 | 0.0° | 0.2° |
| C4 | C5 | C6 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | H16 | 179.9° | 179.9° |
| C3 | C2 | N | C7 | 179.7° | 179.7° |
| C3 | C2 | N | C9 | 152.6° | 152.3° |
| C3 | C2 | C7 | C6 | 0.3° | 0.1° |
| C3 | C2 | C7 | N1 | 179.2° | 179.7° |
| C2 | C3 | C4 | H2 | 179.9° | 180.0° |
| C5 | C6 | C7 | C2 | 0.1° | 0.2° |
| C5 | C6 | C7 | H4 | 180.0° | 179.8° |
| C5 | C6 | C7 | N1 | 179.3° | 179.6° |
| C6 | C5 | C4 | H2 | 179.9° | 179.9° |
| N | C2 | C7 | C6 | 179.4° | 179.6° |
| N | C2 | C7 | N1 | 1.2° | 0.6° |
| C2 | N | C9 | C13 | 160.7° | 163.0° |
| C2 | N | C9 | C8 | 39.1° | 39.7° |
| C2 | N | C9 | C10 | 81.9° | 82.8° |
| N | C2 | C3 | H16 | 0.6° | 0.4° |
| C7 | C2 | N | C9 | 27.7° | 27.4° |
| C2 | C7 | C6 | N1 | 179.4° | 179.8° |
| C2 | C7 | N1 | C8 | 13.6° | 13.6° |
| C2 | C7 | N1 | H1 | 166.4° | 166.6° |
| C2 | C7 | C6 | H4 | 179.8° | 180.0° |
| C7 | C2 | C3 | H16 | 179.8° | 179.9° |
| N | C9 | C13 | C8 | 124.0° | 123.2° |
| N | C9 | C13 | C10 | 117.1° | 118.4° |
| N | C9 | C13 | C12 | 110.0° | 81.5° |
| N | C9 | C8 | N1 | 25.0° | 27.3° |
| N | C9 | C8 | C10 | 119.9° | 122.6° |
| N | C9 | C8 | O1 | 154.9° | 152.7° |
| N | C9 | C10 | C11 | 133.0° | 81.5° |
| N | C9 | C10 | H5 | 13.9° | 159.8° |
| N | C9 | C10 | H6 | 107.9° | 37.1° |
| N | C9 | C13 | H7 | 130.8° | 37.2° |
| N | C9 | C13 | H8 | 9.1° | 159.8° |
| C6 | C7 | N1 | C8 | 165.8° | 166.6° |
| C6 | C7 | N1 | H1 | 14.2° | 13.2° |
| C7 | C6 | C5 | H3 | 180.0° | 179.9° |
| C7 | N1 | C8 | H1 | 180.0° | 179.8° |
| C7 | N1 | C8 | C9 | 0.3° | 1.7° |
| C7 | N1 | C8 | O1 | 179.7° | 178.3° |
| N1 | C7 | C6 | H4 | 0.7° | 0.2° |
| C9 | C13 | C12 | H7 | 119.2° | 118.7° |
| C9 | C13 | C12 | H8 | 119.2° | 118.7° |
| C13 | C9 | C8 | N1 | 147.2° | 150.4° |
| C13 | C9 | C8 | C10 | 117.9° | 114.3° |
| C13 | C9 | C8 | O1 | 32.8° | 29.6° |
| C9 | C13 | C12 | C11 | 26.5° | 22.8° |
| C13 | C9 | C10 | C11 | 14.5° | 37.0° |
| C13 | C9 | C10 | H5 | 104.6° | 81.7° |
| C13 | C9 | C10 | H6 | 133.7° | 155.6° |
| C9 | C13 | H7 | H8 | 122.3° | 122.6° |
| C9 | C13 | C12 | H14 | 146.0° | 142.1° |
| C9 | C13 | C12 | H15 | 92.9° | 96.5° |
| C12 | C13 | C9 | C8 | 125.9° | 155.3° |
| C12 | C13 | C9 | C10 | 7.0° | 36.9° |
| C13 | C12 | C11 | H14 | 119.4° | 119.3° |
| C13 | C12 | C11 | H15 | 119.4° | 119.2° |
| C13 | C12 | C11 | C10 | 36.5° | 0.0° |
| C12 | C13 | H7 | H8 | 122.4° | 122.6° |
| C13 | C12 | C11 | H12 | 82.9° | 119.3° |
| C13 | C12 | C11 | H13 | 155.8° | 119.3° |
| C13 | C12 | H14 | H15 | 121.7° | 121.4° |
| N1 | C8 | C9 | O1 | 180.0° | 180.0° |
| N1 | C8 | C9 | C10 | 94.9° | 95.3° |
| C8 | C9 | C10 | C11 | 103.8° | 155.7° |
| C9 | C8 | N1 | H1 | 179.7° | 178.0° |
| C8 | C9 | C10 | H5 | 137.0° | 37.1° |
| C8 | C9 | C10 | H6 | 15.3° | 85.6° |
| C8 | C9 | C13 | H7 | 6.7° | 86.1° |
| C8 | C9 | C13 | H8 | 114.9° | 36.6° |
| C10 | C9 | C8 | O1 | 85.2° | 84.7° |
| C9 | C10 | C11 | C12 | 31.1° | 22.8° |
| C9 | C10 | C11 | H5 | 119.1° | 118.7° |
| C9 | C10 | C11 | H6 | 119.1° | 118.7° |
| C9 | C10 | H5 | H6 | 122.5° | 122.7° |
| C10 | C9 | C13 | H7 | 112.1° | 155.6° |
| C10 | C9 | C13 | H8 | 126.2° | 81.7° |
| C9 | C10 | C11 | H12 | 88.2° | 96.5° |
| C9 | C10 | C11 | H13 | 150.5° | 142.1° |
| O1 | C8 | N1 | H1 | 0.3° | 1.9° |
| C12 | C11 | C10 | H12 | 119.3° | 119.3° |
| C12 | C11 | C10 | H13 | 119.3° | 119.3° |
| C12 | C11 | C10 | H5 | 88.0° | 95.8° |
| C12 | C11 | C10 | H6 | 150.3° | 141.5° |
| C11 | C12 | C13 | H7 | 92.6° | 141.4° |
| C11 | C12 | C13 | H8 | 145.7° | 95.9° |
| C12 | C11 | H12 | H13 | 121.9° | 121.4° |
| C11 | C12 | H14 | H15 | 121.7° | 121.4° |
| C11 | C10 | H5 | H6 | 122.5° | 122.6° |
| C10 | C11 | H12 | H13 | 121.9° | 121.4° |
| C10 | C11 | C12 | H14 | 155.9° | 119.3° |
| C10 | C11 | C12 | H15 | 82.9° | 119.3° |
| H2 | C4 | C5 | H3 | 0.1° | 0.2° |
| H2 | C4 | C3 | H16 | 0.1° | 0.1° |
| H3 | C5 | C6 | H4 | 0.0° | 0.3° |
| H5 | C10 | C11 | H12 | 152.7° | 144.9° |
| H5 | C10 | C11 | H13 | 31.3° | 23.4° |
| H6 | C10 | C11 | H12 | 30.9° | 22.2° |
| H6 | C10 | C11 | H13 | 90.4° | 99.2° |
| H7 | C13 | C12 | H14 | 26.8° | 99.2° |
| H7 | C13 | C12 | H15 | 148.0° | 22.2° |
| H8 | C13 | C12 | H14 | 94.9° | 23.4° |
| H8 | C13 | C12 | H15 | 26.3° | 144.9° |
| H9 | C | H10 | H11 | 120.0° | 120.0° |
| H12 | C11 | C12 | H14 | 36.5° | 121.4° |
| H12 | C11 | C12 | H15 | 157.7° | 0.0° |
| H13 | C11 | C12 | H14 | 84.8° | 0.0° |
| H13 | C11 | C12 | H15 | 36.4° | 121.4° |
