A1A95
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | sing | 1.53Å | 1.49Å | |
| C10 | C2 | sing | 1.53Å | 1.55Å | |
| C9 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.56Å | |
| C2 | N1 | sing | 1.46Å | 1.43Å | |
| O1 | C1 | sing | 1.43Å | 1.41Å | |
| N1 | C3 | sing | 1.38Å | 1.36Å | |
| C3 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C3 | N2 | sing | 1.33Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.46Å | 1.43Å | Aromatic |
| C7 | C8 | doub | 1.34Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.40Å | Aromatic |
| N2 | C4 | doub | 1.32Å | 1.36Å | Aromatic |
| C8 | N4 | sing | 1.37Å | 1.41Å | Aromatic |
| C5 | N4 | sing | 1.37Å | 1.40Å | Aromatic |
| C5 | N3 | doub | 1.33Å | 1.38Å | Aromatic |
| C4 | N3 | sing | 1.31Å | 1.34Å | Aromatic |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| N4 | H8 | sing | 0.97Å | 1.00Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | C2 | 60.2° | 60.0° |
| C10 | C9 | C2 | 61.5° | 60.0° |
| C10 | C9 | H10 | 119.8° | 117.5° |
| C10 | C9 | H9 | 119.7° | 117.5° |
| C9 | C10 | H12 | 120.0° | 117.5° |
| C9 | C10 | H11 | 120.0° | 117.5° |
| C10 | C2 | C9 | 58.2° | 60.0° |
| C10 | C2 | C1 | 114.0° | 117.5° |
| C10 | C2 | N1 | 117.2° | 117.5° |
| C2 | C10 | H12 | 120.0° | 117.5° |
| C2 | C10 | H11 | 120.0° | 117.5° |
| C9 | C2 | C1 | 115.8° | 117.5° |
| C9 | C2 | N1 | 115.8° | 117.5° |
| C2 | C9 | H10 | 119.8° | 117.6° |
| C2 | C9 | H9 | 119.7° | 117.5° |
| C1 | C2 | N1 | 120.5° | 115.6° |
| C2 | C1 | O1 | 108.0° | 109.5° |
| C2 | C1 | H3 | 109.8° | 109.5° |
| C2 | C1 | H2 | 109.8° | 109.5° |
| C2 | N1 | C3 | 127.8° | 120.0° |
| C2 | N1 | H4 | 104.7° | 120.0° |
| O1 | C1 | H3 | 109.8° | 109.4° |
| O1 | C1 | H2 | 109.8° | 109.4° |
| C1 | O1 | H1 | 109.5° | 114.0° |
| N1 | C3 | C6 | 123.8° | 120.8° |
| N1 | C3 | N2 | 115.7° | 120.8° |
| C3 | N1 | H4 | 104.7° | 120.0° |
| C6 | C3 | N2 | 120.4° | 118.4° |
| C3 | C6 | C7 | 141.0° | 135.2° |
| C3 | C6 | C5 | 115.4° | 118.6° |
| C3 | N2 | C4 | 117.0° | 121.0° |
| C6 | C7 | C8 | 110.2° | 106.8° |
| C7 | C6 | C5 | 103.6° | 106.2° |
| C6 | C7 | H6 | 124.9° | 126.5° |
| C7 | C8 | N4 | 108.3° | 109.9° |
| C8 | C7 | H6 | 124.9° | 126.6° |
| C7 | C8 | H7 | 125.9° | 125.1° |
| C6 | C5 | N4 | 112.0° | 107.2° |
| C6 | C5 | N3 | 126.8° | 118.6° |
| N2 | C4 | N3 | 129.0° | 122.7° |
| N2 | C4 | H5 | 115.5° | 118.6° |
| C8 | N4 | C5 | 105.9° | 110.0° |
| N4 | C8 | H7 | 125.9° | 125.0° |
| C8 | N4 | H8 | 127.0° | 125.0° |
| N4 | C5 | N3 | 121.3° | 134.3° |
| C5 | N4 | H8 | 127.0° | 125.0° |
| C5 | N3 | C4 | 111.4° | 120.7° |
| N3 | C4 | H5 | 115.5° | 118.7° |
| H10 | C9 | H9 | 109.5° | 115.6° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H12 | C10 | H11 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | C2 | H12 | 109.5° | 107.5° |
| C9 | C10 | C2 | H11 | 109.5° | 107.5° |
| C10 | C9 | C2 | H10 | 109.9° | 107.5° |
| C10 | C9 | C2 | H9 | 109.9° | 107.5° |
| C9 | C10 | C2 | C1 | 106.6° | 107.5° |
| C9 | C10 | C2 | N1 | 105.0° | 107.5° |
| C10 | C9 | H10 | H9 | 143.9° | 145.6° |
| C9 | C10 | H12 | H11 | 144.6° | 145.7° |
| C10 | C2 | C1 | N1 | 147.3° | 145.7° |
| C10 | C2 | C1 | O1 | 93.0° | 112.6° |
| C10 | C2 | N1 | C3 | 155.9° | 133.7° |
| C10 | C2 | C1 | H3 | 26.7° | 7.4° |
| C10 | C2 | C1 | H2 | 147.2° | 127.4° |
| C2 | C10 | H12 | H11 | 144.6° | 145.7° |
| C10 | C2 | N1 | H4 | 33.5° | 46.3° |
| C9 | C2 | C1 | N1 | 147.8° | 145.7° |
| C9 | C2 | C1 | O1 | 157.9° | 178.7° |
| C9 | C2 | N1 | C3 | 90.0° | 65.1° |
| C2 | C9 | H10 | H9 | 143.9° | 145.7° |
| C9 | C2 | C1 | H3 | 38.1° | 61.3° |
| C9 | C2 | C1 | H2 | 82.3° | 58.8° |
| C9 | C2 | N1 | H4 | 32.4° | 114.9° |
| C2 | C1 | O1 | H3 | 119.8° | 120.0° |
| C2 | C1 | O1 | H2 | 119.8° | 120.0° |
| C1 | C2 | N1 | C3 | 57.8° | 80.6° |
| C1 | C2 | C9 | H10 | 6.5° | 0.0° |
| C1 | C2 | C9 | H9 | 146.8° | 145.1° |
| C2 | C1 | H3 | H2 | 120.7° | 120.0° |
| C1 | C2 | C10 | H12 | 143.9° | 145.1° |
| C1 | C2 | C10 | H11 | 3.0° | 0.0° |
| C1 | C2 | N1 | H4 | 179.8° | 99.4° |
| C2 | C1 | O1 | H1 | 180.0° | 179.9° |
| N1 | C2 | C1 | O1 | 54.3° | 33.1° |
| C2 | N1 | C3 | H4 | 122.4° | 180.0° |
| C2 | N1 | C3 | C6 | 173.2° | 174.7° |
| C2 | N1 | C3 | N2 | 6.9° | 5.3° |
| N1 | C2 | C9 | H10 | 142.8° | 145.1° |
| N1 | C2 | C9 | H9 | 2.6° | 0.0° |
| N1 | C2 | C1 | H3 | 174.1° | 153.1° |
| N1 | C2 | C1 | H2 | 65.5° | 86.9° |
| N1 | C2 | C10 | H12 | 4.5° | 0.0° |
| N1 | C2 | C10 | H11 | 145.5° | 145.0° |
| O1 | C1 | H3 | H2 | 120.7° | 119.9° |
| N1 | C3 | C6 | N2 | 179.8° | 180.0° |
| N1 | C3 | C6 | C7 | 0.7° | 0.0° |
| N1 | C3 | C6 | C5 | 179.5° | 180.0° |
| N1 | C3 | N2 | C4 | 179.4° | 179.9° |
| C3 | C6 | C7 | C5 | 179.9° | 180.0° |
| C3 | C6 | C7 | C8 | 179.9° | 180.0° |
| C6 | C3 | N2 | C4 | 0.7° | 0.1° |
| C3 | C6 | C5 | N4 | 179.8° | 180.0° |
| C3 | C6 | C5 | N3 | 0.0° | 0.0° |
| C3 | C6 | C7 | H6 | 0.1° | 0.0° |
| C6 | C3 | N1 | H4 | 64.3° | 5.3° |
| N2 | C3 | C6 | C7 | 179.1° | 180.0° |
| N2 | C3 | C6 | C5 | 0.7° | 0.0° |
| C3 | N2 | C4 | N3 | 0.0° | 0.1° |
| C3 | N2 | C4 | H5 | 179.9° | 180.0° |
| N2 | C3 | N1 | H4 | 115.5° | 174.7° |
| C6 | C7 | C8 | H6 | 180.0° | 179.9° |
| C6 | C7 | C8 | N4 | 0.0° | 0.1° |
| C7 | C6 | C5 | N4 | 0.3° | 0.0° |
| C7 | C6 | C5 | N3 | 179.9° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.2° | 0.1° |
| C7 | C8 | N4 | H7 | 180.0° | 179.9° |
| C7 | C8 | N4 | C5 | 0.2° | 0.0° |
| C7 | C8 | N4 | H8 | 179.9° | 180.0° |
| C6 | C5 | N4 | C8 | 0.3° | 0.0° |
| C6 | C5 | N4 | N3 | 179.7° | 180.0° |
| C6 | C5 | N3 | C4 | 0.6° | 0.0° |
| C5 | C6 | C7 | H6 | 179.8° | 180.0° |
| C6 | C5 | N4 | H8 | 179.7° | 180.0° |
| N2 | C4 | N3 | C5 | 0.6° | 0.1° |
| N2 | C4 | N3 | H5 | 180.0° | 179.9° |
| C8 | N4 | C5 | H8 | 180.0° | 180.0° |
| C8 | N4 | C5 | N3 | 179.9° | 180.0° |
| N4 | C8 | C7 | H6 | 179.9° | 180.0° |
| N4 | C5 | N3 | C4 | 179.7° | 179.9° |
| C5 | N4 | C8 | H7 | 179.8° | 180.0° |
| C5 | N3 | C4 | H5 | 179.4° | 180.0° |
| N3 | C5 | N4 | H8 | 0.0° | 0.0° |
| H10 | C9 | C10 | H12 | 140.6° | 144.9° |
| H10 | C9 | C10 | H11 | 0.3° | 0.1° |
| H9 | C9 | C10 | H12 | 0.3° | 0.0° |
| H9 | C9 | C10 | H11 | 140.6° | 145.0° |
| H3 | C1 | O1 | H1 | 60.2° | 60.0° |
| H2 | C1 | O1 | H1 | 60.2° | 60.0° |
| H6 | C7 | C8 | H7 | 0.0° | 0.1° |
| H7 | C8 | N4 | H8 | 0.1° | 0.0° |
