A1ANA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.47Å | 1.45Å | |
| N | C1 | sing | 1.36Å | 1.34Å | Aromatic |
| C1 | C2 | doub | 1.36Å | 1.36Å | Aromatic |
| N1 | C2 | sing | 1.40Å | 1.34Å | |
| C2 | C3 | sing | 1.42Å | 1.30Å | Aromatic |
| N2 | C3 | doub | 1.32Å | 1.34Å | Aromatic |
| N | N2 | sing | 1.28Å | 1.34Å | Aromatic |
| C3 | C4 | sing | 1.47Å | 1.46Å | |
| C4 | O | doub | 1.22Å | 1.20Å | |
| N3 | C4 | sing | 1.35Å | 1.33Å | |
| C5 | N3 | sing | 1.47Å | 1.46Å | |
| C5 | C6 | sing | 1.54Å | 1.43Å | |
| C6 | C7 | sing | 1.54Å | 1.51Å | |
| C7 | C8 | sing | 1.54Å | 1.52Å | |
| C8 | C5 | sing | 1.54Å | 1.56Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| N3 | H6 | sing | 0.97Å | 1.00Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 128.0° | 124.9° |
| C | N | N2 | 119.7° | 124.9° |
| N | C | H1 | 109.5° | 109.5° |
| N | C | H | 109.5° | 109.4° |
| N | C | H2 | 109.5° | 109.4° |
| N | C1 | C2 | 105.4° | 107.1° |
| C1 | N | N2 | 112.2° | 110.2° |
| N | C1 | H3 | 127.3° | 126.5° |
| C1 | C2 | N1 | 133.2° | 127.3° |
| C1 | C2 | C3 | 106.7° | 105.5° |
| C2 | C1 | H3 | 127.3° | 126.5° |
| N1 | C2 | C3 | 119.9° | 127.2° |
| C2 | N1 | H4 | 109.5° | 120.0° |
| C2 | N1 | H5 | 109.5° | 120.0° |
| C2 | C3 | N2 | 113.5° | 107.0° |
| C2 | C3 | C4 | 120.3° | 126.5° |
| C3 | N2 | N | 102.1° | 110.3° |
| N2 | C3 | C4 | 126.1° | 126.5° |
| C3 | C4 | O | 120.0° | 120.0° |
| C3 | C4 | N3 | 116.3° | 120.0° |
| O | C4 | N3 | 123.5° | 120.0° |
| C4 | N3 | C5 | 120.8° | 120.0° |
| C4 | N3 | H6 | 119.6° | 120.1° |
| N3 | C5 | C6 | 117.7° | 113.6° |
| N3 | C5 | C8 | 117.3° | 113.6° |
| C5 | N3 | H6 | 119.6° | 120.0° |
| N3 | C5 | H7 | 110.8° | 112.9° |
| C5 | C6 | C7 | 86.7° | 87.1° |
| C6 | C5 | C8 | 88.6° | 87.1° |
| C6 | C5 | H7 | 111.3° | 113.6° |
| C5 | C6 | H9 | 114.8° | 113.6° |
| C5 | C6 | H8 | 114.8° | 113.6° |
| C6 | C7 | C8 | 87.2° | 87.1° |
| C7 | C6 | H9 | 114.8° | 113.6° |
| C7 | C6 | H8 | 114.8° | 113.6° |
| C6 | C7 | H11 | 114.7° | 113.6° |
| C6 | C7 | H10 | 114.7° | 113.6° |
| C7 | C8 | C5 | 81.9° | 87.1° |
| C8 | C7 | H11 | 114.7° | 113.6° |
| C8 | C7 | H10 | 114.7° | 113.6° |
| C7 | C8 | H13 | 115.8° | 113.7° |
| C7 | C8 | H12 | 115.8° | 113.6° |
| C8 | C5 | H7 | 109.4° | 113.7° |
| C5 | C8 | H13 | 115.9° | 113.6° |
| C5 | C8 | H12 | 115.8° | 113.6° |
| H4 | N1 | H5 | 109.5° | 119.9° |
| H9 | C6 | H8 | 109.5° | 112.9° |
| H11 | C7 | H10 | 109.5° | 112.9° |
| H13 | C8 | H12 | 109.5° | 112.9° |
| H1 | C | H | 109.4° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
| H | C | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | N2 | 176.8° | 179.8° |
| C | N | C1 | C2 | 176.7° | 179.8° |
| C | N | N2 | C3 | 177.5° | 179.8° |
| N | C | H1 | H | 120.0° | 119.9° |
| N | C | H1 | H2 | 120.0° | 120.0° |
| N | C | H | H2 | 120.0° | 119.9° |
| C | N | C1 | H3 | 3.3° | 0.2° |
| N | C1 | C2 | H3 | 180.0° | 180.0° |
| N | C1 | C2 | N1 | 176.0° | 180.0° |
| N | C1 | C2 | C3 | 0.6° | 0.0° |
| C1 | N | N2 | C3 | 0.4° | 0.0° |
| C1 | N | C | H1 | 176.6° | 90.0° |
| C1 | N | C | H | 63.4° | 150.0° |
| C1 | N | C | H2 | 56.6° | 30.1° |
| C1 | C2 | N1 | C3 | 176.3° | 179.9° |
| C1 | C2 | C3 | N2 | 1.0° | 0.0° |
| C2 | C1 | N | N2 | 0.1° | 0.0° |
| C1 | C2 | C3 | C4 | 178.7° | 179.9° |
| C1 | C2 | N1 | H4 | 180.0° | 0.0° |
| C1 | C2 | N1 | H5 | 60.0° | 179.7° |
| N1 | C2 | C3 | N2 | 176.2° | 180.0° |
| N1 | C2 | C3 | C4 | 4.1° | 0.0° |
| C2 | N1 | H4 | H5 | 120.0° | 179.7° |
| N1 | C2 | C1 | H3 | 4.0° | 0.1° |
| C2 | C3 | N2 | C4 | 179.6° | 179.9° |
| C2 | C3 | N2 | N | 0.9° | 0.0° |
| C2 | C3 | C4 | O | 18.2° | 0.0° |
| C2 | C3 | C4 | N3 | 156.8° | 180.0° |
| C3 | C2 | N1 | H4 | 3.7° | 179.9° |
| C3 | C2 | N1 | H5 | 116.3° | 0.2° |
| C3 | C2 | C1 | H3 | 179.4° | 180.0° |
| N2 | C3 | C4 | O | 161.4° | 180.0° |
| N2 | C3 | C4 | N3 | 23.6° | 0.1° |
| N | N2 | C3 | C4 | 178.8° | 179.9° |
| N2 | N | C | H1 | 0.0° | 90.2° |
| N2 | N | C | H | 120.0° | 29.7° |
| N2 | N | C | H2 | 120.0° | 149.7° |
| N2 | N | C1 | H3 | 179.9° | 180.0° |
| C3 | C4 | O | N3 | 174.6° | 180.0° |
| C3 | C4 | N3 | C5 | 167.6° | 180.0° |
| C3 | C4 | N3 | H6 | 12.4° | 0.0° |
| O | C4 | N3 | C5 | 17.7° | 0.0° |
| O | C4 | N3 | H6 | 162.3° | 180.0° |
| C4 | N3 | C5 | H6 | 180.0° | 180.0° |
| C4 | N3 | C5 | C6 | 177.1° | 155.0° |
| C4 | N3 | C5 | C8 | 73.2° | 107.5° |
| C4 | N3 | C5 | H7 | 53.4° | 23.8° |
| N3 | C5 | C6 | C8 | 120.4° | 114.5° |
| N3 | C5 | C6 | H7 | 129.3° | 130.8° |
| N3 | C5 | C6 | C7 | 149.7° | 89.1° |
| N3 | C5 | C8 | C7 | 150.2° | 89.1° |
| N3 | C5 | C8 | H7 | 127.2° | 130.9° |
| N3 | C5 | C6 | H9 | 33.8° | 25.4° |
| N3 | C5 | C6 | H8 | 94.4° | 156.4° |
| N3 | C5 | C8 | H13 | 35.3° | 156.3° |
| N3 | C5 | C8 | H12 | 95.0° | 25.4° |
| C5 | C6 | C7 | H9 | 115.9° | 114.5° |
| C5 | C6 | C7 | H8 | 115.9° | 114.5° |
| C6 | C5 | C8 | C7 | 29.4° | 25.4° |
| C6 | C5 | C8 | H7 | 112.1° | 114.5° |
| C6 | C5 | N3 | H6 | 2.9° | 25.0° |
| C5 | C6 | H9 | H8 | 130.9° | 131.3° |
| C5 | C6 | C7 | H11 | 146.3° | 89.1° |
| C5 | C6 | C7 | H10 | 85.7° | 140.0° |
| C6 | C5 | C8 | H13 | 85.4° | 89.1° |
| C6 | C5 | C8 | H12 | 144.3° | 140.0° |
| C6 | C7 | C8 | H11 | 116.0° | 114.6° |
| C6 | C7 | C8 | H10 | 116.0° | 114.6° |
| C7 | C6 | C5 | H7 | 80.9° | 140.1° |
| C7 | C6 | H9 | H8 | 130.9° | 131.3° |
| C6 | C7 | H11 | H10 | 130.6° | 131.3° |
| C6 | C7 | C8 | H13 | 87.1° | 89.1° |
| C6 | C7 | C8 | H12 | 142.6° | 140.0° |
| C7 | C8 | C5 | H13 | 114.9° | 114.6° |
| C7 | C8 | C5 | H12 | 114.9° | 114.5° |
| C7 | C8 | C5 | H7 | 82.6° | 140.0° |
| C8 | C7 | C6 | H9 | 85.6° | 140.0° |
| C8 | C7 | C6 | H8 | 146.2° | 89.1° |
| C8 | C7 | H11 | H10 | 130.6° | 131.2° |
| C7 | C8 | H13 | H12 | 133.2° | 131.3° |
| C8 | C5 | N3 | H6 | 106.8° | 72.5° |
| C8 | C5 | C6 | H9 | 86.5° | 140.0° |
| C8 | C5 | C6 | H8 | 145.3° | 89.1° |
| C5 | C8 | C7 | H11 | 143.7° | 89.1° |
| C5 | C8 | C7 | H10 | 88.3° | 140.0° |
| C5 | C8 | H13 | H12 | 133.3° | 131.2° |
| H6 | N3 | C5 | H7 | 126.6° | 156.2° |
| H7 | C5 | C6 | H9 | 163.2° | 105.4° |
| H7 | C5 | C6 | H8 | 35.0° | 25.5° |
| H7 | C5 | C8 | H13 | 162.5° | 25.4° |
| H7 | C5 | C8 | H12 | 32.3° | 105.5° |
| H9 | C6 | C7 | H11 | 30.4° | 25.4° |
| H9 | C6 | C7 | H10 | 158.4° | 105.5° |
| H8 | C6 | C7 | H11 | 97.8° | 156.4° |
| H8 | C6 | C7 | H10 | 30.2° | 25.5° |
| H11 | C7 | C8 | H13 | 28.9° | 156.4° |
| H11 | C7 | C8 | H12 | 101.4° | 25.4° |
| H10 | C7 | C8 | H13 | 156.9° | 25.5° |
| H10 | C7 | C8 | H12 | 26.6° | 105.4° |
| H1 | C | H | H2 | 120.0° | 120.1° |
