A1C9U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | N1 | sing | 1.47Å | 1.47Å | |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C3 | C4 | doub | 1.35Å | 1.36Å | Aromatic |
| C4 | N2 | sing | 1.36Å | 1.36Å | Aromatic |
| N2 | N3 | sing | 1.29Å | 1.35Å | Aromatic |
| N3 | N4 | doub | 1.29Å | 1.32Å | Aromatic |
| N2 | C5 | sing | 1.40Å | 1.43Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | N4 | sing | 1.34Å | 1.36Å | Aromatic |
| C5 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| N1 | H5 | sing | 1.01Å | 1.00Å | |
| N1 | H6 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N1 | 112.3° | 109.4° |
| C1 | C2 | C3 | 112.1° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 106.5° | 109.5° |
| N1 | C2 | C3 | 111.5° | 109.5° |
| N1 | C2 | H4 | 107.2° | 109.5° |
| C2 | N1 | H5 | 109.5° | 111.0° |
| C2 | N1 | H6 | 109.5° | 111.0° |
| C2 | C3 | C4 | 131.2° | 126.7° |
| C2 | C3 | N4 | 120.7° | 126.8° |
| C3 | C2 | H4 | 106.9° | 109.5° |
| C3 | C4 | N2 | 105.8° | 106.1° |
| C4 | C3 | N4 | 108.1° | 106.5° |
| C3 | C4 | H7 | 127.1° | 126.9° |
| C4 | N2 | N3 | 109.6° | 108.1° |
| C4 | N2 | C5 | 129.3° | 125.9° |
| N2 | C4 | H7 | 127.1° | 127.0° |
| N2 | N3 | N4 | 107.3° | 110.3° |
| N3 | N2 | C5 | 120.9° | 126.0° |
| N3 | N4 | C3 | 109.2° | 109.1° |
| N2 | C5 | C6 | 119.7° | 120.0° |
| N2 | C5 | C10 | 120.0° | 120.1° |
| C5 | C6 | C7 | 119.7° | 120.0° |
| C6 | C5 | C10 | 120.2° | 119.8° |
| C5 | C6 | H8 | 120.1° | 120.0° |
| C6 | C7 | C8 | 120.3° | 120.1° |
| C7 | C6 | H8 | 120.1° | 120.0° |
| C6 | C7 | H9 | 119.8° | 120.0° |
| C7 | C8 | C9 | 119.8° | 120.1° |
| C8 | C7 | H9 | 119.9° | 119.9° |
| C7 | C8 | H10 | 120.1° | 120.0° |
| C8 | C9 | C10 | 121.3° | 120.0° |
| C9 | C8 | H10 | 120.1° | 119.9° |
| C8 | C9 | H11 | 119.4° | 120.0° |
| C9 | C10 | C5 | 118.7° | 120.0° |
| C9 | C10 | H12 | 120.7° | 120.1° |
| C10 | C9 | H11 | 119.4° | 120.0° |
| C5 | C10 | H12 | 120.7° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H5 | N1 | H6 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | C3 | 126.7° | 119.9° |
| C1 | C2 | N1 | H4 | 116.6° | 120.0° |
| C1 | C2 | C3 | H4 | 116.4° | 120.0° |
| C1 | C2 | C3 | C4 | 161.7° | 125.0° |
| C1 | C2 | C3 | N4 | 17.5° | 55.3° |
| C2 | C1 | H1 | H2 | 120.0° | 119.9° |
| C2 | C1 | H1 | H3 | 120.0° | 120.1° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | N1 | H5 | 180.0° | 60.0° |
| C1 | C2 | N1 | H6 | 60.0° | 64.0° |
| N1 | C2 | C3 | H4 | 116.8° | 120.1° |
| N1 | C2 | C3 | C4 | 34.9° | 115.0° |
| N1 | C2 | C3 | N4 | 144.3° | 64.7° |
| N1 | C2 | C1 | H1 | 180.0° | 60.0° |
| N1 | C2 | C1 | H2 | 60.0° | 180.0° |
| N1 | C2 | C1 | H3 | 60.0° | 60.0° |
| C2 | N1 | H5 | H6 | 120.0° | 124.0° |
| C2 | C3 | C4 | N4 | 179.3° | 179.7° |
| C2 | C3 | C4 | N2 | 178.6° | 180.0° |
| C2 | C3 | N4 | N3 | 179.5° | 179.9° |
| C3 | C2 | C1 | H1 | 53.6° | 180.0° |
| C3 | C2 | C1 | H2 | 66.4° | 60.1° |
| C3 | C2 | C1 | H3 | 173.6° | 60.0° |
| C2 | C3 | C4 | H7 | 1.4° | 0.1° |
| C3 | C2 | N1 | H5 | 53.3° | 180.0° |
| C3 | C2 | N1 | H6 | 173.3° | 56.0° |
| C3 | C4 | N2 | H7 | 180.0° | 179.9° |
| C3 | C4 | N2 | N3 | 1.3° | 0.0° |
| C4 | C3 | N4 | N3 | 0.2° | 0.4° |
| C3 | C4 | N2 | C5 | 176.6° | 180.0° |
| C4 | C3 | C2 | H4 | 81.9° | 5.0° |
| C4 | N2 | N3 | C5 | 175.7° | 180.0° |
| C4 | N2 | N3 | N4 | 1.5° | 0.2° |
| C4 | N2 | C5 | C6 | 4.5° | 180.0° |
| N2 | C4 | C3 | N4 | 0.7° | 0.2° |
| C4 | N2 | C5 | C10 | 179.2° | 0.0° |
| N3 | N2 | C5 | C6 | 170.3° | 0.1° |
| N2 | N3 | N4 | C3 | 1.0° | 0.4° |
| N3 | N2 | C5 | C10 | 4.4° | 179.9° |
| N3 | N2 | C4 | H7 | 178.7° | 179.9° |
| N4 | N3 | N2 | C5 | 177.2° | 179.7° |
| N2 | C5 | C6 | C10 | 174.7° | 180.0° |
| N2 | C5 | C6 | C7 | 176.9° | 180.0° |
| N2 | C5 | C10 | C9 | 177.9° | 179.7° |
| N2 | C5 | C10 | H12 | 2.1° | 0.0° |
| C5 | N2 | C4 | H7 | 3.4° | 0.1° |
| N2 | C5 | C6 | H8 | 3.1° | 0.0° |
| C5 | C6 | C7 | H8 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.6° | 0.0° |
| C6 | C5 | C10 | C9 | 3.3° | 0.3° |
| C6 | C5 | C10 | H12 | 176.8° | 180.0° |
| C5 | C6 | C7 | H9 | 179.5° | 180.0° |
| C6 | C7 | C8 | H9 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 2.2° | 0.3° |
| C7 | C6 | C5 | C10 | 2.2° | 0.0° |
| C6 | C7 | C8 | H10 | 177.8° | 180.0° |
| C7 | C8 | C9 | H10 | 180.0° | 179.8° |
| C7 | C8 | C9 | C10 | 1.0° | 0.6° |
| C8 | C7 | C6 | H8 | 179.4° | 180.0° |
| C7 | C8 | C9 | H11 | 179.0° | 180.0° |
| C8 | C9 | C10 | H11 | 180.0° | 179.4° |
| C8 | C9 | C10 | C5 | 1.7° | 0.6° |
| C8 | C9 | C10 | H12 | 178.4° | 179.7° |
| C9 | C8 | C7 | H9 | 177.9° | 179.7° |
| C9 | C10 | C5 | H12 | 180.0° | 179.7° |
| C10 | C9 | C8 | H10 | 179.0° | 179.7° |
| N4 | C3 | C2 | H4 | 98.9° | 175.3° |
| N4 | C3 | C4 | H7 | 179.3° | 179.8° |
| C10 | C5 | C6 | H8 | 177.8° | 180.0° |
| C5 | C10 | C9 | H11 | 178.3° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 63.0° | 59.9° |
| H2 | C1 | C2 | H4 | 177.0° | 60.0° |
| H3 | C1 | C2 | H4 | 57.0° | 180.0° |
| H12 | C10 | C9 | H11 | 1.6° | 0.3° |
| H4 | C2 | N1 | H5 | 63.4° | 59.9° |
| H4 | C2 | N1 | H6 | 56.6° | 176.1° |
| H8 | C6 | C7 | H9 | 0.5° | 0.0° |
| H9 | C7 | C8 | H10 | 2.1° | 0.0° |
| H10 | C8 | C9 | H11 | 1.0° | 0.3° |
