A1C93
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.22Å | |
| C1 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C2 | sing | 1.46Å | 1.45Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C3 | C4 | sing | 1.55Å | 1.54Å | |
| C4 | C5 | sing | 1.54Å | 1.49Å | |
| C5 | O2 | sing | 1.44Å | 1.43Å | |
| O2 | C6 | sing | 1.44Å | 1.43Å | |
| C1 | C7 | sing | 1.48Å | 1.51Å | |
| C7 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| N2 | C9 | doub | 1.32Å | 1.33Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | C6 | sing | 1.55Å | 1.53Å | |
| C7 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N1 | 121.3° | 120.0° |
| O1 | C1 | C7 | 119.3° | 120.0° |
| C1 | N1 | C2 | 125.0° | 120.0° |
| N1 | C1 | C7 | 118.9° | 120.0° |
| C1 | N1 | H1 | 117.5° | 120.0° |
| N1 | C2 | C3 | 115.5° | 109.5° |
| N1 | C2 | H2 | 108.0° | 109.5° |
| N1 | C2 | H3 | 107.9° | 109.5° |
| C2 | N1 | H1 | 117.5° | 120.0° |
| C2 | C3 | C4 | 112.6° | 110.9° |
| C2 | C3 | C6 | 113.0° | 110.9° |
| C3 | C2 | H2 | 108.0° | 109.5° |
| C3 | C2 | H3 | 107.9° | 109.5° |
| C2 | C3 | H4 | 108.6° | 110.8° |
| C3 | C4 | C5 | 103.9° | 104.2° |
| C4 | C3 | C6 | 105.7° | 102.1° |
| C4 | C3 | H4 | 108.3° | 110.9° |
| C3 | C4 | H5 | 110.8° | 110.4° |
| C3 | C4 | H6 | 110.9° | 110.5° |
| C4 | C5 | O2 | 108.0° | 107.3° |
| C5 | C4 | H5 | 110.8° | 110.5° |
| C5 | C4 | H6 | 110.9° | 110.5° |
| C4 | C5 | H7 | 109.9° | 109.9° |
| C4 | C5 | H8 | 109.8° | 109.8° |
| C5 | O2 | C6 | 111.6° | 107.0° |
| O2 | C5 | H7 | 109.8° | 109.9° |
| O2 | C5 | H8 | 109.8° | 109.9° |
| O2 | C6 | C3 | 106.3° | 103.5° |
| O2 | C6 | H10 | 110.3° | 110.6° |
| O2 | C6 | H9 | 110.3° | 110.8° |
| C1 | C7 | C8 | 122.1° | 120.1° |
| C1 | C7 | N3 | 117.1° | 120.1° |
| C7 | C8 | N2 | 122.2° | 119.9° |
| C8 | C7 | N3 | 120.8° | 119.8° |
| C7 | C8 | H11 | 118.9° | 120.1° |
| C8 | N2 | C9 | 116.7° | 120.0° |
| N2 | C8 | H11 | 118.9° | 120.1° |
| N2 | C9 | C10 | 121.2° | 120.2° |
| N2 | C9 | H12 | 119.4° | 119.9° |
| C9 | C10 | N3 | 122.1° | 120.1° |
| C9 | C10 | H13 | 119.0° | 119.9° |
| C10 | C9 | H12 | 119.4° | 119.9° |
| C10 | N3 | C7 | 117.0° | 119.9° |
| N3 | C10 | H13 | 119.0° | 120.0° |
| C6 | C3 | H4 | 108.5° | 111.0° |
| C3 | C6 | H10 | 110.3° | 110.6° |
| C3 | C6 | H9 | 110.3° | 110.6° |
| H2 | C2 | H3 | 109.5° | 109.4° |
| H5 | C4 | H6 | 109.5° | 110.6° |
| H7 | C5 | H8 | 109.4° | 110.0° |
| H10 | C6 | H9 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N1 | C7 | 171.4° | 179.6° |
| O1 | C1 | N1 | C2 | 117.8° | 0.4° |
| O1 | C1 | C7 | C8 | 173.6° | 0.4° |
| O1 | C1 | C7 | N3 | 4.5° | 179.7° |
| O1 | C1 | N1 | H1 | 62.2° | 179.7° |
| C1 | N1 | C2 | H1 | 180.0° | 179.9° |
| C1 | N1 | C2 | C3 | 81.6° | 180.0° |
| N1 | C1 | C7 | C8 | 2.0° | 180.0° |
| N1 | C1 | C7 | N3 | 176.1° | 0.6° |
| C1 | N1 | C2 | H2 | 157.4° | 60.0° |
| C1 | N1 | C2 | H3 | 39.2° | 60.0° |
| N1 | C2 | C3 | H2 | 120.9° | 120.0° |
| N1 | C2 | C3 | H3 | 120.9° | 120.0° |
| N1 | C2 | C3 | C4 | 171.2° | 175.0° |
| C2 | N1 | C1 | C7 | 70.8° | 180.0° |
| N1 | C2 | C3 | C6 | 51.6° | 72.3° |
| N1 | C2 | H2 | H3 | 117.2° | 120.0° |
| N1 | C2 | C3 | H4 | 68.9° | 51.4° |
| C2 | C3 | C4 | C6 | 123.7° | 118.2° |
| C2 | C3 | C4 | H4 | 120.2° | 123.6° |
| C2 | C3 | C4 | C5 | 143.0° | 139.1° |
| C2 | C3 | C6 | O2 | 134.2° | 155.3° |
| C2 | C3 | C6 | H4 | 120.5° | 123.6° |
| C3 | C2 | H2 | H3 | 117.3° | 120.0° |
| C2 | C3 | C4 | H5 | 23.9° | 20.4° |
| C2 | C3 | C4 | H6 | 97.9° | 102.2° |
| C2 | C3 | C6 | H10 | 14.7° | 86.3° |
| C2 | C3 | C6 | H9 | 106.3° | 36.5° |
| C3 | C2 | N1 | H1 | 98.4° | 0.0° |
| C3 | C4 | C5 | H5 | 119.1° | 118.6° |
| C3 | C4 | C5 | H6 | 119.1° | 118.7° |
| C3 | C4 | C5 | O2 | 21.3° | 2.1° |
| C4 | C3 | C6 | O2 | 10.6° | 37.1° |
| C4 | C3 | C6 | H4 | 116.0° | 118.2° |
| C4 | C3 | C2 | H2 | 50.2° | 55.0° |
| C4 | C3 | C2 | H3 | 68.0° | 65.0° |
| C3 | C4 | H5 | H6 | 122.6° | 122.6° |
| C3 | C4 | C5 | H7 | 141.1° | 117.4° |
| C3 | C4 | C5 | H8 | 98.4° | 121.4° |
| C4 | C3 | C6 | H10 | 108.8° | 155.5° |
| C4 | C3 | C6 | H9 | 130.2° | 81.7° |
| C4 | C5 | O2 | H7 | 119.8° | 119.5° |
| C4 | C5 | O2 | H8 | 119.8° | 119.3° |
| C4 | C5 | O2 | C6 | 15.7° | 26.6° |
| C5 | C4 | C3 | C6 | 19.3° | 20.9° |
| C5 | C4 | C3 | H4 | 96.8° | 97.4° |
| C5 | C4 | H5 | H6 | 122.6° | 122.6° |
| C4 | C5 | H7 | H8 | 120.7° | 121.0° |
| C5 | O2 | C6 | C3 | 2.8° | 40.1° |
| O2 | C5 | C4 | H5 | 97.7° | 120.7° |
| O2 | C5 | C4 | H6 | 140.5° | 116.6° |
| O2 | C5 | H7 | H8 | 120.7° | 121.1° |
| C5 | O2 | C6 | H10 | 122.3° | 158.6° |
| C5 | O2 | C6 | H9 | 116.7° | 78.5° |
| O2 | C6 | C3 | H10 | 119.5° | 118.4° |
| O2 | C6 | C3 | H9 | 119.5° | 118.8° |
| O2 | C6 | C3 | H4 | 105.3° | 81.1° |
| C6 | O2 | C5 | H7 | 135.5° | 92.9° |
| C6 | O2 | C5 | H8 | 104.1° | 145.9° |
| O2 | C6 | H10 | H9 | 121.5° | 123.1° |
| C1 | C7 | C8 | N3 | 178.0° | 179.4° |
| C1 | C7 | C8 | N2 | 178.6° | 180.0° |
| C1 | C7 | N3 | C10 | 176.8° | 180.0° |
| C1 | C7 | C8 | H11 | 1.4° | 0.0° |
| C7 | C1 | N1 | H1 | 109.2° | 0.1° |
| C7 | C8 | N2 | H11 | 180.0° | 180.0° |
| C7 | C8 | N2 | C9 | 1.1° | 0.2° |
| C8 | C7 | N3 | C10 | 1.3° | 0.6° |
| C8 | N2 | C9 | C10 | 0.1° | 0.0° |
| N2 | C8 | C7 | N3 | 0.5° | 0.6° |
| C8 | N2 | C9 | H12 | 179.9° | 180.0° |
| N2 | C9 | C10 | H12 | 180.0° | 180.0° |
| N2 | C9 | C10 | N3 | 2.1° | 0.0° |
| N2 | C9 | C10 | H13 | 177.9° | 179.7° |
| C9 | N2 | C8 | H11 | 178.8° | 179.7° |
| C9 | C10 | N3 | H13 | 180.0° | 179.7° |
| C9 | C10 | N3 | C7 | 2.6° | 0.3° |
| N3 | C10 | C9 | H12 | 178.0° | 180.0° |
| C6 | C3 | C2 | H2 | 69.4° | 167.7° |
| C6 | C3 | C2 | H3 | 172.4° | 47.7° |
| C6 | C3 | C4 | H5 | 99.8° | 97.7° |
| C6 | C3 | C4 | H6 | 138.4° | 139.6° |
| C3 | C6 | H10 | H9 | 121.5° | 122.9° |
| C7 | N3 | C10 | H13 | 177.4° | 180.0° |
| N3 | C7 | C8 | H11 | 179.4° | 179.4° |
| H13 | C10 | C9 | H12 | 2.1° | 0.3° |
| H2 | C2 | C3 | H4 | 170.2° | 68.7° |
| H2 | C2 | N1 | H1 | 22.5° | 120.0° |
| H3 | C2 | C3 | H4 | 52.0° | 171.4° |
| H3 | C2 | N1 | H1 | 140.8° | 120.0° |
| H4 | C3 | C4 | H5 | 144.1° | 144.0° |
| H4 | C3 | C4 | H6 | 22.3° | 21.3° |
| H4 | C3 | C6 | H10 | 135.2° | 37.3° |
| H4 | C3 | C6 | H9 | 14.2° | 160.1° |
| H5 | C4 | C5 | H7 | 22.0° | 1.2° |
| H5 | C4 | C5 | H8 | 142.5° | 119.9° |
| H6 | C4 | C5 | H7 | 99.8° | 123.9° |
| H6 | C4 | C5 | H8 | 20.7° | 2.7° |
