A1CVW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.51Å | 1.49Å | |
| C4 | O1 | doub | 1.21Å | 1.23Å | |
| C4 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | N2 | sing | 1.40Å | 1.38Å | |
| N2 | C5 | doub | 1.30Å | 1.29Å | |
| C2 | C5 | sing | 1.51Å | 1.50Å | |
| C5 | C6 | sing | 1.47Å | 1.47Å | |
| C6 | C7 | doub | 1.36Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.42Å | Aromatic |
| C8 | C9 | doub | 1.34Å | 1.34Å | Aromatic |
| C9 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
| C6 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | 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 | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 111.5° | 109.4° |
| C1 | C2 | C5 | 110.2° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 106.5° | 109.4° |
| C2 | C3 | C4 | 116.6° | 109.1° |
| C3 | C2 | C5 | 114.8° | 109.7° |
| C3 | C2 | H4 | 106.6° | 109.4° |
| C2 | C3 | H5 | 107.6° | 109.5° |
| C2 | C3 | H6 | 107.7° | 109.5° |
| C3 | C4 | O1 | 121.7° | 120.1° |
| C3 | C4 | N1 | 117.3° | 119.7° |
| C4 | C3 | H5 | 107.6° | 109.6° |
| C4 | C3 | H6 | 107.6° | 109.5° |
| O1 | C4 | N1 | 121.0° | 120.2° |
| C4 | N1 | N2 | 128.4° | 120.5° |
| C4 | N1 | H7 | 115.8° | 119.8° |
| N1 | N2 | C5 | 118.4° | 121.5° |
| N2 | N1 | H7 | 115.8° | 119.7° |
| N2 | C5 | C2 | 124.5° | 121.1° |
| N2 | C5 | C6 | 116.1° | 119.4° |
| C2 | C5 | C6 | 119.4° | 119.5° |
| C5 | C2 | H4 | 106.8° | 109.4° |
| C5 | C6 | C7 | 129.8° | 125.4° |
| C5 | C6 | S1 | 121.6° | 125.3° |
| C6 | C7 | C8 | 111.9° | 114.5° |
| C7 | C6 | S1 | 108.6° | 109.3° |
| C6 | C7 | H8 | 124.0° | 122.8° |
| C7 | C8 | C9 | 116.8° | 115.2° |
| C8 | C7 | H8 | 124.0° | 122.8° |
| C7 | C8 | H9 | 121.6° | 122.4° |
| C8 | C9 | S1 | 108.0° | 110.0° |
| C9 | C8 | H9 | 121.6° | 122.4° |
| C8 | C9 | H10 | 126.0° | 125.0° |
| C9 | S1 | C6 | 94.6° | 91.1° |
| S1 | C9 | H10 | 126.0° | 125.1° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C5 | 126.2° | 120.1° |
| C1 | C2 | C3 | H4 | 115.8° | 119.9° |
| C1 | C2 | C3 | C4 | 126.4° | 73.0° |
| C1 | C2 | C5 | N2 | 126.8° | 86.8° |
| C1 | C2 | C5 | H4 | 115.2° | 119.9° |
| C1 | C2 | C5 | C6 | 55.2° | 93.3° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H5 | 5.4° | 46.9° |
| C1 | C2 | C3 | H6 | 112.5° | 167.1° |
| C2 | C3 | C4 | H5 | 121.0° | 119.9° |
| C2 | C3 | C4 | H6 | 121.1° | 119.9° |
| C2 | C3 | C4 | O1 | 179.9° | 144.4° |
| C2 | C3 | C4 | N1 | 0.4° | 35.6° |
| C3 | C2 | C5 | N2 | 0.1° | 33.3° |
| C3 | C2 | C5 | H4 | 117.9° | 120.1° |
| C3 | C2 | C5 | C6 | 177.9° | 146.7° |
| C3 | C2 | C1 | H1 | 180.0° | 60.1° |
| C3 | C2 | C1 | H2 | 60.0° | 180.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C2 | C3 | H5 | H6 | 116.8° | 120.2° |
| C3 | C4 | O1 | N1 | 179.7° | 180.0° |
| C3 | C4 | N1 | N2 | 0.3° | 4.3° |
| C4 | C3 | C2 | C5 | 0.2° | 47.1° |
| C4 | C3 | C2 | H4 | 117.8° | 167.1° |
| C4 | C3 | H5 | H6 | 116.7° | 120.2° |
| C3 | C4 | N1 | H7 | 179.7° | 175.8° |
| O1 | C4 | N1 | N2 | 180.0° | 175.7° |
| O1 | C4 | C3 | H5 | 59.1° | 24.5° |
| O1 | C4 | C3 | H6 | 58.9° | 95.7° |
| O1 | C4 | N1 | H7 | 0.0° | 4.2° |
| C4 | N1 | N2 | H7 | 180.0° | 179.9° |
| C4 | N1 | N2 | C5 | 0.0° | 15.2° |
| N1 | C4 | C3 | H5 | 120.7° | 155.5° |
| N1 | C4 | C3 | H6 | 121.4° | 84.3° |
| N1 | N2 | C5 | C2 | 0.3° | 1.2° |
| N1 | N2 | C5 | C6 | 177.8° | 178.7° |
| N2 | C5 | C2 | C6 | 178.0° | 179.9° |
| N2 | C5 | C6 | C7 | 145.9° | 0.0° |
| N2 | C5 | C6 | S1 | 34.1° | 179.7° |
| N2 | C5 | C2 | H4 | 118.0° | 153.4° |
| C5 | N2 | N1 | H7 | 179.9° | 164.8° |
| C2 | C5 | C6 | C7 | 32.3° | 180.0° |
| C2 | C5 | C6 | S1 | 147.7° | 0.2° |
| C5 | C2 | C1 | H1 | 51.3° | 60.2° |
| C5 | C2 | C1 | H2 | 171.3° | 59.7° |
| C5 | C2 | C1 | H3 | 68.7° | 179.7° |
| C5 | C2 | C3 | H5 | 120.8° | 167.0° |
| C5 | C2 | C3 | H6 | 121.2° | 72.8° |
| C5 | C6 | C7 | S1 | 180.0° | 179.8° |
| C5 | C6 | C7 | C8 | 179.9° | 180.0° |
| C5 | C6 | S1 | C9 | 180.0° | 179.9° |
| C6 | C5 | C2 | H4 | 60.0° | 26.6° |
| C5 | C6 | C7 | H8 | 0.1° | 0.0° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C7 | C6 | S1 | C9 | 0.0° | 0.4° |
| C6 | C7 | C8 | H9 | 179.9° | 179.9° |
| C7 | C8 | C9 | H9 | 180.0° | 179.9° |
| C7 | C8 | C9 | S1 | 0.1° | 0.3° |
| C8 | C7 | C6 | S1 | 0.1° | 0.3° |
| C7 | C8 | C9 | H10 | 179.9° | 180.0° |
| C8 | C9 | S1 | H10 | 180.0° | 179.7° |
| C8 | C9 | S1 | C6 | 0.0° | 0.4° |
| C9 | C8 | C7 | H8 | 179.9° | 179.9° |
| S1 | C9 | C8 | H9 | 179.9° | 179.8° |
| S1 | C6 | C7 | H8 | 179.9° | 179.8° |
| C6 | S1 | C9 | H10 | 180.0° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H1 | C1 | C2 | H4 | 64.1° | 179.9° |
| H2 | C1 | C2 | H4 | 55.9° | 60.1° |
| H3 | C1 | C2 | H4 | 175.9° | 59.9° |
| H4 | C2 | C3 | H5 | 121.2° | 73.0° |
| H4 | C2 | C3 | H6 | 3.3° | 47.2° |
| H8 | C7 | C8 | H9 | 0.1° | 0.0° |
| H9 | C8 | C9 | H10 | 0.1° | 0.1° |
