A1AJI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.51Å | |
| C1 | O | sing | 1.45Å | 1.44Å | |
| O | C2 | sing | 1.44Å | 1.42Å | |
| C2 | C3 | sing | 1.55Å | 1.51Å | |
| C3 | C4 | sing | 1.54Å | 1.55Å | |
| C1 | C4 | sing | 1.55Å | 1.53Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| N | C5 | sing | 1.35Å | 1.34Å | |
| C6 | N | sing | 1.39Å | 1.38Å | |
| C6 | N1 | doub | 1.33Å | 1.33Å | Aromatic |
| N1 | C7 | sing | 1.32Å | 1.34Å | Aromatic |
| C7 | N2 | doub | 1.31Å | 1.33Å | Aromatic |
| N2 | C8 | sing | 1.33Å | 1.34Å | Aromatic |
| C8 | C9 | doub | 1.41Å | 1.41Å | Aromatic |
| C9 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.46Å | 1.44Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.50Å | |
| C12 | C10 | doub | 1.34Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.49Å | |
| N3 | C12 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
| C5 | O1 | doub | 1.21Å | 1.23Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | O | 111.0° | 110.4° |
| C | C1 | C4 | 116.3° | 110.4° |
| C | C1 | H | 108.0° | 110.4° |
| C1 | C | H3 | 109.5° | 109.4° |
| C1 | C | H5 | 109.4° | 109.5° |
| C1 | C | H4 | 109.5° | 109.5° |
| C1 | O | C2 | 107.7° | 105.3° |
| O | C1 | C4 | 104.6° | 104.6° |
| O | C1 | H | 109.0° | 110.4° |
| O | C2 | C3 | 106.5° | 104.8° |
| O | C2 | H6 | 110.2° | 110.3° |
| O | C2 | H7 | 110.2° | 110.5° |
| C2 | C3 | C4 | 102.9° | 104.1° |
| C2 | C3 | H8 | 111.1° | 110.5° |
| C2 | C3 | H9 | 111.1° | 110.6° |
| C3 | C2 | H6 | 110.2° | 110.4° |
| C3 | C2 | H7 | 110.2° | 110.4° |
| C3 | C4 | C1 | 106.0° | 104.2° |
| C3 | C4 | C5 | 114.1° | 110.5° |
| C3 | C4 | H1 | 105.9° | 110.5° |
| C4 | C3 | H8 | 111.1° | 110.5° |
| C4 | C3 | H9 | 111.1° | 110.5° |
| C1 | C4 | C5 | 117.6° | 110.5° |
| C1 | C4 | H1 | 106.1° | 110.5° |
| C4 | C1 | H | 107.8° | 110.4° |
| C4 | C5 | N | 113.2° | 120.0° |
| C4 | C5 | O1 | 122.4° | 120.0° |
| C5 | C4 | H1 | 106.2° | 110.5° |
| C5 | N | C6 | 127.3° | 120.0° |
| N | C5 | O1 | 124.4° | 120.0° |
| C5 | N | H10 | 116.3° | 120.0° |
| N | C6 | N1 | 119.5° | 120.8° |
| N | C6 | C9 | 118.6° | 120.8° |
| C6 | N | H10 | 116.3° | 120.0° |
| C6 | N1 | C7 | 117.1° | 121.0° |
| N1 | C6 | C9 | 121.5° | 118.4° |
| N1 | C7 | N2 | 128.9° | 122.7° |
| N1 | C7 | H11 | 115.6° | 118.6° |
| C7 | N2 | C8 | 111.5° | 120.7° |
| N2 | C7 | H11 | 115.5° | 118.7° |
| N2 | C8 | C9 | 126.4° | 118.5° |
| N2 | C8 | N3 | 124.4° | 134.3° |
| C8 | C9 | C6 | 114.4° | 118.7° |
| C8 | C9 | C10 | 106.2° | 106.2° |
| C9 | C8 | N3 | 109.2° | 107.2° |
| C6 | C9 | C10 | 139.4° | 135.2° |
| C9 | C10 | C11 | 127.1° | 126.6° |
| C9 | C10 | C12 | 106.4° | 106.8° |
| C11 | C10 | C12 | 126.5° | 126.6° |
| C10 | C11 | H13 | 109.5° | 109.5° |
| C10 | C11 | H14 | 109.5° | 109.5° |
| C10 | C11 | H12 | 109.5° | 109.4° |
| C10 | C12 | C13 | 129.8° | 125.1° |
| C10 | C12 | N3 | 110.5° | 109.8° |
| C13 | C12 | N3 | 119.7° | 125.1° |
| C12 | C13 | H16 | 109.5° | 109.5° |
| C12 | C13 | H17 | 109.5° | 109.5° |
| C12 | C13 | H15 | 109.4° | 109.4° |
| C12 | N3 | C8 | 107.6° | 110.0° |
| C12 | N3 | H2 | 126.2° | 124.9° |
| C8 | N3 | H2 | 126.2° | 125.0° |
| H16 | C13 | H17 | 109.5° | 109.5° |
| H16 | C13 | H15 | 109.5° | 109.5° |
| H17 | C13 | H15 | 109.5° | 109.5° |
| H8 | C3 | H9 | 109.5° | 110.4° |
| H6 | C2 | H7 | 109.5° | 110.4° |
| H3 | C | H5 | 109.5° | 109.4° |
| H3 | C | H4 | 109.4° | 109.5° |
| H5 | C | H4 | 109.5° | 109.5° |
| H13 | C11 | H14 | 109.5° | 109.5° |
| H13 | C11 | H12 | 109.5° | 109.5° |
| H14 | C11 | H12 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | O | C4 | 126.2° | 118.8° |
| C | C1 | O | H | 118.8° | 122.4° |
| C | C1 | O | C2 | 158.5° | 159.3° |
| C | C1 | C4 | C3 | 138.4° | 142.8° |
| C | C1 | C4 | H | 121.3° | 122.4° |
| C | C1 | C4 | C5 | 9.3° | 24.1° |
| C | C1 | C4 | H1 | 109.3° | 98.5° |
| C1 | C | H3 | H5 | 120.0° | 120.0° |
| C1 | C | H3 | H4 | 120.0° | 120.0° |
| C1 | C | H5 | H4 | 120.0° | 120.1° |
| C1 | O | C2 | C3 | 36.7° | 40.6° |
| O | C1 | C4 | C3 | 15.7° | 24.0° |
| O | C1 | C4 | H | 115.9° | 118.8° |
| O | C1 | C4 | C5 | 113.4° | 94.7° |
| O | C1 | C4 | H1 | 127.9° | 142.7° |
| C1 | O | C2 | H6 | 82.9° | 159.3° |
| C1 | O | C2 | H7 | 156.2° | 78.3° |
| O | C1 | C | H3 | 180.0° | 66.1° |
| O | C1 | C | H5 | 60.0° | 173.9° |
| O | C1 | C | H4 | 60.0° | 53.9° |
| O | C2 | C3 | H6 | 119.5° | 118.8° |
| O | C2 | C3 | H7 | 119.5° | 119.0° |
| O | C2 | C3 | C4 | 24.7° | 24.0° |
| C2 | O | C1 | C4 | 32.3° | 40.6° |
| O | C2 | C3 | H8 | 143.6° | 94.7° |
| O | C2 | C3 | H9 | 94.3° | 142.7° |
| O | C2 | H6 | H7 | 121.4° | 122.4° |
| C2 | O | C1 | H | 82.7° | 78.3° |
| C2 | C3 | C4 | H8 | 118.9° | 118.6° |
| C2 | C3 | C4 | H9 | 119.0° | 118.8° |
| C2 | C3 | C4 | C1 | 5.2° | 0.1° |
| C2 | C3 | C4 | C5 | 136.3° | 118.6° |
| C2 | C3 | C4 | H1 | 107.3° | 118.8° |
| C2 | C3 | H8 | H9 | 123.1° | 122.7° |
| C3 | C2 | H6 | H7 | 121.4° | 122.3° |
| C3 | C4 | C1 | C5 | 129.1° | 118.7° |
| C3 | C4 | C1 | H1 | 112.3° | 118.7° |
| C3 | C4 | C5 | H1 | 116.3° | 122.6° |
| C3 | C4 | C5 | N | 122.3° | 144.7° |
| C3 | C4 | C5 | O1 | 57.8° | 35.3° |
| C4 | C3 | H8 | H9 | 123.0° | 122.6° |
| C4 | C3 | C2 | H6 | 94.9° | 142.8° |
| C4 | C3 | C2 | H7 | 144.2° | 95.0° |
| C3 | C4 | C1 | H | 100.2° | 94.8° |
| C1 | C4 | C5 | H1 | 118.5° | 122.6° |
| C1 | C4 | C5 | N | 112.6° | 100.6° |
| C1 | C4 | C5 | O1 | 67.4° | 79.4° |
| C1 | C4 | C3 | H8 | 124.1° | 118.7° |
| C1 | C4 | C3 | H9 | 113.8° | 118.7° |
| C4 | C1 | C | H3 | 60.6° | 178.7° |
| C4 | C1 | C | H5 | 59.4° | 58.7° |
| C4 | C1 | C | H4 | 179.4° | 61.3° |
| C4 | C5 | N | O1 | 179.9° | 180.0° |
| C4 | C5 | N | C6 | 174.4° | 180.0° |
| C5 | C4 | C3 | H8 | 104.8° | 0.0° |
| C5 | C4 | C3 | H9 | 17.3° | 122.6° |
| C5 | C4 | C1 | H | 130.7° | 146.5° |
| C4 | C5 | N | H10 | 5.6° | 0.0° |
| C5 | N | C6 | H10 | 180.0° | 179.9° |
| C5 | N | C6 | N1 | 62.1° | 0.0° |
| C5 | N | C6 | C9 | 111.1° | 180.0° |
| N | C5 | C4 | H1 | 6.0° | 22.0° |
| N | C6 | N1 | C9 | 173.1° | 180.0° |
| N | C6 | N1 | C7 | 170.8° | 180.0° |
| N | C6 | C9 | C8 | 170.0° | 179.9° |
| N | C6 | C9 | C10 | 9.1° | 0.1° |
| C6 | N | C5 | O1 | 5.7° | 0.0° |
| C6 | N1 | C7 | N2 | 1.3° | 0.0° |
| N1 | C6 | C9 | C8 | 3.1° | 0.0° |
| N1 | C6 | C9 | C10 | 177.7° | 180.0° |
| C6 | N1 | C7 | H11 | 178.7° | 179.9° |
| N1 | C6 | N | H10 | 117.9° | 180.0° |
| N1 | C7 | N2 | H11 | 180.0° | 179.9° |
| N1 | C7 | N2 | C8 | 3.3° | 0.0° |
| C7 | N1 | C6 | C9 | 2.2° | 0.0° |
| C7 | N2 | C8 | C9 | 2.0° | 0.1° |
| C7 | N2 | C8 | N3 | 178.1° | 180.0° |
| N2 | C8 | C9 | N3 | 179.9° | 179.9° |
| N2 | C8 | C9 | C6 | 0.8° | 0.1° |
| N2 | C8 | C9 | C10 | 179.7° | 179.9° |
| N2 | C8 | N3 | C12 | 179.8° | 180.0° |
| N2 | C8 | N3 | H2 | 0.1° | 0.2° |
| C8 | N2 | C7 | H11 | 176.7° | 179.9° |
| C8 | C9 | C6 | C10 | 179.2° | 180.0° |
| C8 | C9 | C10 | C11 | 177.0° | 179.9° |
| C8 | C9 | C10 | C12 | 0.4° | 0.0° |
| C9 | C8 | N3 | C12 | 0.3° | 0.1° |
| C9 | C8 | N3 | H2 | 179.7° | 180.0° |
| C6 | C9 | C10 | C11 | 3.7° | 0.0° |
| C6 | C9 | C10 | C12 | 178.8° | 180.0° |
| C6 | C9 | C8 | N3 | 179.0° | 180.0° |
| C9 | C6 | N | H10 | 68.8° | 0.1° |
| C9 | C10 | C11 | C12 | 176.9° | 179.9° |
| C9 | C10 | C12 | C13 | 179.0° | 180.0° |
| C9 | C10 | C12 | N3 | 0.2° | 0.0° |
| C10 | C9 | C8 | N3 | 0.4° | 0.0° |
| C9 | C10 | C11 | H13 | 91.5° | 90.0° |
| C9 | C10 | C11 | H14 | 148.5° | 150.0° |
| C9 | C10 | C11 | H12 | 28.5° | 30.0° |
| C11 | C10 | C12 | C13 | 3.5° | 0.1° |
| C11 | C10 | C12 | N3 | 177.2° | 180.0° |
| C10 | C11 | H13 | H14 | 120.0° | 120.0° |
| C10 | C11 | H13 | H12 | 120.0° | 120.0° |
| C10 | C11 | H14 | H12 | 120.0° | 120.0° |
| C10 | C12 | C13 | N3 | 179.2° | 179.9° |
| C10 | C12 | N3 | C8 | 0.0° | 0.1° |
| C10 | C12 | N3 | H2 | 180.0° | 180.0° |
| C10 | C12 | C13 | H16 | 89.5° | 89.9° |
| C10 | C12 | C13 | H17 | 150.5° | 30.0° |
| C10 | C12 | C13 | H15 | 30.5° | 150.1° |
| C12 | C10 | C11 | H13 | 91.5° | 90.0° |
| C12 | C10 | C11 | H14 | 28.5° | 30.1° |
| C12 | C10 | C11 | H12 | 148.5° | 150.1° |
| C13 | C12 | N3 | C8 | 179.4° | 180.0° |
| C13 | C12 | N3 | H2 | 0.6° | 0.1° |
| C12 | C13 | H16 | H17 | 120.0° | 120.0° |
| C12 | C13 | H16 | H15 | 120.0° | 120.0° |
| C12 | C13 | H17 | H15 | 120.0° | 120.0° |
| C12 | N3 | C8 | H2 | 180.0° | 179.9° |
| N3 | C12 | C13 | H16 | 89.7° | 90.0° |
| N3 | C12 | C13 | H17 | 30.3° | 150.0° |
| N3 | C12 | C13 | H15 | 150.3° | 30.0° |
| O1 | C5 | C4 | H1 | 174.1° | 158.0° |
| O1 | C5 | N | H10 | 174.4° | 180.0° |
| H1 | C4 | C3 | H8 | 11.7° | 122.6° |
| H1 | C4 | C3 | H9 | 133.8° | 0.0° |
| H1 | C4 | C1 | H | 12.1° | 23.9° |
| H16 | C13 | H17 | H15 | 120.0° | 120.0° |
| H8 | C3 | C2 | H6 | 24.0° | 24.1° |
| H8 | C3 | C2 | H7 | 96.9° | 146.4° |
| H9 | C3 | C2 | H6 | 146.2° | 98.5° |
| H9 | C3 | C2 | H7 | 25.3° | 23.8° |
| H | C1 | C | H3 | 60.6° | 56.3° |
| H | C1 | C | H5 | 179.4° | 63.7° |
| H | C1 | C | H4 | 59.4° | 176.3° |
| H3 | C | H5 | H4 | 120.0° | 120.0° |
| H13 | C11 | H14 | H12 | 120.0° | 120.0° |
