A1DXF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.54Å | 1.53Å | |
| C3 | C4 | sing | 1.54Å | 1.53Å | |
| C2 | C1 | sing | 1.54Å | 1.54Å | |
| C4 | C1 | sing | 1.54Å | 1.55Å | |
| C4 | N1 | sing | 1.46Å | 1.46Å | |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| N1 | C5 | sing | 1.38Å | 1.39Å | |
| C9 | C10 | sing | 1.46Å | 1.43Å | Aromatic |
| C9 | C8 | doub | 1.34Å | 1.37Å | Aromatic |
| C5 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | N2 | sing | 1.33Å | 1.36Å | Aromatic |
| C10 | C7 | sing | 1.41Å | 1.41Å | Aromatic |
| N2 | C6 | doub | 1.32Å | 1.33Å | Aromatic |
| C8 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C7 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C7 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C6 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| N4 | H10 | 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) |
| C2 | C3 | C4 | 87.2° | 87.1° |
| C3 | C2 | C1 | 88.5° | 87.1° |
| C3 | C2 | H3 | 114.4° | 113.6° |
| C3 | C2 | H4 | 114.4° | 113.7° |
| C2 | C3 | H5 | 114.7° | 113.6° |
| C2 | C3 | H6 | 114.7° | 113.6° |
| C3 | C4 | C1 | 88.0° | 87.0° |
| C3 | C4 | N1 | 112.9° | 113.6° |
| C4 | C3 | H5 | 114.7° | 113.6° |
| C4 | C3 | H6 | 114.7° | 113.6° |
| C3 | C4 | H7 | 112.2° | 113.6° |
| C2 | C1 | C4 | 86.2° | 87.2° |
| C2 | C1 | O1 | 115.2° | 113.6° |
| C2 | C1 | H2 | 110.5° | 113.6° |
| C1 | C2 | H3 | 114.4° | 113.6° |
| C1 | C2 | H4 | 114.4° | 113.6° |
| C1 | C4 | N1 | 116.0° | 113.7° |
| C4 | C1 | O1 | 119.8° | 113.6° |
| C4 | C1 | H2 | 110.3° | 113.6° |
| C1 | C4 | H7 | 112.0° | 113.6° |
| C4 | N1 | C5 | 116.5° | 120.0° |
| N1 | C4 | H7 | 113.3° | 112.9° |
| C4 | N1 | H8 | 107.7° | 120.0° |
| O1 | C1 | H2 | 112.2° | 112.9° |
| C1 | O1 | H1 | 109.5° | 114.0° |
| N1 | C5 | C10 | 123.5° | 120.9° |
| N1 | C5 | N2 | 117.0° | 120.9° |
| C5 | N1 | H8 | 107.7° | 120.0° |
| C10 | C9 | C8 | 106.3° | 106.8° |
| C9 | C10 | C5 | 137.6° | 135.1° |
| C9 | C10 | C7 | 108.1° | 106.2° |
| C10 | C9 | H12 | 126.9° | 126.6° |
| C9 | C8 | N4 | 109.2° | 109.8° |
| C9 | C8 | H11 | 125.4° | 125.1° |
| C8 | C9 | H12 | 126.9° | 126.5° |
| C10 | C5 | N2 | 119.5° | 118.3° |
| C5 | C10 | C7 | 114.3° | 118.7° |
| C5 | N2 | C6 | 119.8° | 121.1° |
| C10 | C7 | N4 | 106.3° | 107.2° |
| C10 | C7 | N3 | 126.7° | 118.5° |
| N2 | C6 | N3 | 127.2° | 122.7° |
| N2 | C6 | H9 | 116.4° | 118.7° |
| C8 | N4 | C7 | 110.1° | 110.0° |
| N4 | C8 | H11 | 125.4° | 125.1° |
| C8 | N4 | H10 | 125.0° | 125.0° |
| N4 | C7 | N3 | 127.0° | 134.3° |
| C7 | N4 | H10 | 124.9° | 125.0° |
| C7 | N3 | C6 | 112.5° | 120.7° |
| N3 | C6 | H9 | 116.4° | 118.6° |
| H3 | C2 | H4 | 109.5° | 112.9° |
| H5 | C3 | H6 | 109.5° | 112.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | C4 | H5 | 116.0° | 114.6° |
| C2 | C3 | C4 | H6 | 116.0° | 114.6° |
| C3 | C2 | C1 | H3 | 116.3° | 114.5° |
| C3 | C2 | C1 | H4 | 116.2° | 114.6° |
| C2 | C3 | C4 | C1 | 23.7° | 25.4° |
| C2 | C3 | C4 | N1 | 141.1° | 140.0° |
| C3 | C2 | C1 | O1 | 144.8° | 140.0° |
| C3 | C2 | C1 | H2 | 86.7° | 89.2° |
| C3 | C2 | H3 | H4 | 129.9° | 131.3° |
| C2 | C3 | H5 | H6 | 130.6° | 131.3° |
| C2 | C3 | C4 | H7 | 89.3° | 89.1° |
| C3 | C4 | C1 | N1 | 114.5° | 114.5° |
| C3 | C4 | C1 | H7 | 113.2° | 114.5° |
| C3 | C4 | N1 | H7 | 129.0° | 131.3° |
| C3 | C4 | C1 | O1 | 140.5° | 139.9° |
| C3 | C4 | N1 | C5 | 173.4° | 104.5° |
| C3 | C4 | C1 | H2 | 87.0° | 89.2° |
| C4 | C3 | C2 | H3 | 92.4° | 139.9° |
| C4 | C3 | C2 | H4 | 140.1° | 89.2° |
| C4 | C3 | H5 | H6 | 130.6° | 131.2° |
| C3 | C4 | N1 | H8 | 52.4° | 75.5° |
| C2 | C1 | C4 | O1 | 117.0° | 114.6° |
| C2 | C1 | C4 | H2 | 110.5° | 114.6° |
| C2 | C1 | C4 | N1 | 138.1° | 139.9° |
| C2 | C1 | O1 | H2 | 127.6° | 131.2° |
| C1 | C2 | H3 | H4 | 130.0° | 131.2° |
| C1 | C2 | C3 | H5 | 92.2° | 89.1° |
| C1 | C2 | C3 | H6 | 139.8° | 139.9° |
| C2 | C1 | C4 | H7 | 89.7° | 89.1° |
| C2 | C1 | O1 | H1 | 180.0° | 80.9° |
| C1 | C4 | N1 | H7 | 131.6° | 131.3° |
| C4 | C1 | O1 | H2 | 131.7° | 131.2° |
| C1 | C4 | N1 | C5 | 74.0° | 158.0° |
| C4 | C1 | C2 | H3 | 92.7° | 139.9° |
| C4 | C1 | C2 | H4 | 139.8° | 89.2° |
| C1 | C4 | C3 | H5 | 92.3° | 89.2° |
| C1 | C4 | C3 | H6 | 139.6° | 140.0° |
| C1 | C4 | N1 | H8 | 47.0° | 21.9° |
| C4 | C1 | O1 | H1 | 79.3° | 178.5° |
| N1 | C4 | C1 | O1 | 104.9° | 105.5° |
| C4 | N1 | C5 | H8 | 121.0° | 179.9° |
| C4 | N1 | C5 | C10 | 167.9° | 180.0° |
| C4 | N1 | C5 | N2 | 12.3° | 0.0° |
| N1 | C4 | C1 | H2 | 27.6° | 25.3° |
| N1 | C4 | C3 | H5 | 25.1° | 25.4° |
| N1 | C4 | C3 | H6 | 102.9° | 105.5° |
| O1 | C1 | C2 | H3 | 28.6° | 105.5° |
| O1 | C1 | C2 | H4 | 98.9° | 25.3° |
| O1 | C1 | C4 | H7 | 27.3° | 25.4° |
| N1 | C5 | C10 | C9 | 0.5° | 0.3° |
| N1 | C5 | C10 | N2 | 179.7° | 180.0° |
| N1 | C5 | C10 | C7 | 180.0° | 180.0° |
| N1 | C5 | N2 | C6 | 179.9° | 180.0° |
| C5 | N1 | C4 | H7 | 57.6° | 26.7° |
| C10 | C9 | C8 | H12 | 180.0° | 180.0° |
| C9 | C10 | C5 | C7 | 179.5° | 179.7° |
| C9 | C10 | C5 | N2 | 179.2° | 179.7° |
| C10 | C9 | C8 | N4 | 0.3° | 0.2° |
| C9 | C10 | C7 | N4 | 0.0° | 0.2° |
| C9 | C10 | C7 | N3 | 179.5° | 179.8° |
| C10 | C9 | C8 | H11 | 179.6° | 179.9° |
| C8 | C9 | C10 | C5 | 179.7° | 179.7° |
| C8 | C9 | C10 | C7 | 0.2° | 0.0° |
| C9 | C8 | N4 | H11 | 180.0° | 179.7° |
| C9 | C8 | N4 | C7 | 0.3° | 0.4° |
| C9 | C8 | N4 | H10 | 179.7° | 179.9° |
| C10 | C5 | N2 | C6 | 0.3° | 0.0° |
| C5 | C10 | C7 | N4 | 179.6° | 180.0° |
| C5 | C10 | C7 | N3 | 0.1° | 0.0° |
| C5 | C10 | C9 | H12 | 0.3° | 0.2° |
| C10 | C5 | N1 | H8 | 71.0° | 0.1° |
| N2 | C5 | C10 | C7 | 0.2° | 0.0° |
| C5 | N2 | C6 | N3 | 0.3° | 0.1° |
| C5 | N2 | C6 | H9 | 179.8° | 180.0° |
| N2 | C5 | N1 | H8 | 108.7° | 179.9° |
| C10 | C7 | N4 | C8 | 0.2° | 0.4° |
| C10 | C7 | N4 | N3 | 179.6° | 180.0° |
| C10 | C7 | N3 | C6 | 0.0° | 0.0° |
| C7 | C10 | C9 | H12 | 179.8° | 180.0° |
| C10 | C7 | N4 | H10 | 179.8° | 179.9° |
| N2 | C6 | N3 | C7 | 0.1° | 0.1° |
| N2 | C6 | N3 | H9 | 180.0° | 180.0° |
| C8 | N4 | C7 | H10 | 180.0° | 179.7° |
| C8 | N4 | C7 | N3 | 179.7° | 179.6° |
| N4 | C8 | C9 | H12 | 179.7° | 179.8° |
| N4 | C7 | N3 | C6 | 179.5° | 180.0° |
| C7 | N4 | C8 | H11 | 179.7° | 180.0° |
| C7 | N3 | C6 | H9 | 179.9° | 180.0° |
| N3 | C7 | N4 | H10 | 0.3° | 0.1° |
| H2 | C1 | C2 | H3 | 157.0° | 25.3° |
| H2 | C1 | C2 | H4 | 29.5° | 156.2° |
| H2 | C1 | C4 | H7 | 159.8° | 156.3° |
| H2 | C1 | O1 | H1 | 52.4° | 50.3° |
| H3 | C2 | C3 | H5 | 151.6° | 25.4° |
| H3 | C2 | C3 | H6 | 23.6° | 105.5° |
| H4 | C2 | C3 | H5 | 24.1° | 156.3° |
| H4 | C2 | C3 | H6 | 103.9° | 25.4° |
| H5 | C3 | C4 | H7 | 154.7° | 156.4° |
| H6 | C3 | C4 | H7 | 26.7° | 25.5° |
| H7 | C4 | N1 | H8 | 178.6° | 153.2° |
| H11 | C8 | C9 | H12 | 0.3° | 0.2° |
| H11 | C8 | N4 | H10 | 0.3° | 0.3° |
