A1CVV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.50Å | |
| C6 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | N1 | sing | 1.40Å | 1.44Å | |
| N1 | C9 | sing | 1.35Å | 1.34Å | |
| C9 | S1 | doub | 1.71Å | 1.68Å | |
| C9 | N2 | sing | 1.35Å | 1.33Å | |
| N2 | C10 | sing | 1.46Å | 1.45Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C11 | O1 | sing | 1.43Å | 1.42Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| O1 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 120.7° | 120.1° |
| C1 | C2 | C8 | 121.6° | 120.1° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.4° | 109.5° |
| C2 | C3 | C4 | 121.2° | 120.1° |
| C3 | C2 | C8 | 117.7° | 119.9° |
| C2 | C3 | H4 | 119.4° | 119.9° |
| C3 | C4 | C5 | 120.1° | 120.1° |
| C4 | C3 | H4 | 119.4° | 120.0° |
| C3 | C4 | H5 | 119.9° | 119.9° |
| C4 | C5 | C6 | 121.2° | 120.1° |
| C5 | C4 | H5 | 120.0° | 120.0° |
| C4 | C5 | H6 | 119.4° | 119.9° |
| C5 | C6 | C7 | 120.9° | 120.0° |
| C5 | C6 | C8 | 117.6° | 119.9° |
| C6 | C5 | H6 | 119.4° | 120.0° |
| C7 | C6 | C8 | 121.5° | 120.1° |
| C6 | C7 | H7 | 109.5° | 109.5° |
| C6 | C7 | H8 | 109.5° | 109.5° |
| C6 | C7 | H9 | 109.5° | 109.5° |
| C6 | C8 | C2 | 122.3° | 119.9° |
| C6 | C8 | N1 | 118.7° | 120.0° |
| C2 | C8 | N1 | 119.0° | 120.1° |
| C8 | N1 | C9 | 123.9° | 120.0° |
| C8 | N1 | H10 | 118.0° | 120.0° |
| N1 | C9 | S1 | 126.2° | 120.0° |
| N1 | C9 | N2 | 111.9° | 120.0° |
| C9 | N1 | H10 | 118.1° | 120.0° |
| S1 | C9 | N2 | 121.9° | 120.0° |
| C9 | N2 | C10 | 124.7° | 120.0° |
| C9 | N2 | H11 | 117.7° | 120.0° |
| N2 | C10 | C11 | 111.5° | 109.5° |
| N2 | C10 | H12 | 109.0° | 109.5° |
| N2 | C10 | H13 | 108.9° | 109.5° |
| C10 | N2 | H11 | 117.6° | 120.0° |
| C10 | C11 | O1 | 109.0° | 109.5° |
| C11 | C10 | H12 | 109.0° | 109.5° |
| C11 | C10 | H13 | 109.0° | 109.5° |
| C10 | C11 | H14 | 109.6° | 109.4° |
| C10 | C11 | H15 | 109.6° | 109.5° |
| O1 | C11 | H14 | 109.6° | 109.5° |
| O1 | C11 | H15 | 109.6° | 109.5° |
| C11 | O1 | H16 | 109.5° | 114.0° |
| H12 | C10 | H13 | 109.4° | 109.5° |
| H1 | C1 | H2 | 109.4° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H7 | C7 | H9 | 109.5° | 109.5° |
| H8 | C7 | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C8 | 179.8° | 179.8° |
| C1 | C2 | C3 | C4 | 179.8° | 180.0° |
| C1 | C2 | C8 | C6 | 179.8° | 179.8° |
| C1 | C2 | C8 | N1 | 0.4° | 0.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.1° |
| C2 | C1 | H2 | H3 | 120.0° | 120.1° |
| C1 | C2 | C3 | H4 | 0.2° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C3 | C2 | C8 | C6 | 0.0° | 0.5° |
| C3 | C2 | C8 | N1 | 179.8° | 179.7° |
| C3 | C2 | C1 | H1 | 90.1° | 90.0° |
| C3 | C2 | C1 | H2 | 149.9° | 150.0° |
| C3 | C2 | C1 | H3 | 29.9° | 30.0° |
| C2 | C3 | C4 | H5 | 180.0° | 180.0° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C4 | C3 | C2 | C8 | 0.0° | 0.3° |
| C3 | C4 | C5 | H6 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 179.8° | 180.0° |
| C4 | C5 | C6 | C8 | 0.1° | 0.2° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 179.9° | 179.8° |
| C5 | C6 | C8 | C2 | 0.1° | 0.5° |
| C5 | C6 | C8 | N1 | 179.9° | 179.7° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | H7 | 90.1° | 96.2° |
| C5 | C6 | C7 | H8 | 149.9° | 143.8° |
| C5 | C6 | C7 | H9 | 29.9° | 23.8° |
| C7 | C6 | C8 | C2 | 179.8° | 179.8° |
| C7 | C6 | C8 | N1 | 0.0° | 0.0° |
| C7 | C6 | C5 | H6 | 0.1° | 0.1° |
| C6 | C7 | H7 | H8 | 120.0° | 120.0° |
| C6 | C7 | H7 | H9 | 120.0° | 120.1° |
| C6 | C7 | H8 | H9 | 120.0° | 120.0° |
| C6 | C8 | C2 | N1 | 179.8° | 179.8° |
| C6 | C8 | N1 | C9 | 89.2° | 76.0° |
| C8 | C6 | C5 | H6 | 180.0° | 179.9° |
| C8 | C6 | C7 | H7 | 90.0° | 83.5° |
| C8 | C6 | C7 | H8 | 30.0° | 36.5° |
| C8 | C6 | C7 | H9 | 150.0° | 156.4° |
| C6 | C8 | N1 | H10 | 90.8° | 104.0° |
| C2 | C8 | N1 | C9 | 91.0° | 104.2° |
| C8 | C2 | C1 | H1 | 90.1° | 90.2° |
| C8 | C2 | C1 | H2 | 29.9° | 29.7° |
| C8 | C2 | C1 | H3 | 149.9° | 149.7° |
| C8 | C2 | C3 | H4 | 180.0° | 179.7° |
| C2 | C8 | N1 | H10 | 89.0° | 75.8° |
| C8 | N1 | C9 | H10 | 180.0° | 180.0° |
| C8 | N1 | C9 | S1 | 1.9° | 4.7° |
| C8 | N1 | C9 | N2 | 175.8° | 175.4° |
| N1 | C9 | S1 | N2 | 177.5° | 180.0° |
| N1 | C9 | N2 | C10 | 177.3° | 180.0° |
| N1 | C9 | N2 | H11 | 2.7° | 0.0° |
| S1 | C9 | N2 | C10 | 4.9° | 0.0° |
| S1 | C9 | N1 | H10 | 178.1° | 175.3° |
| S1 | C9 | N2 | H11 | 175.1° | 180.0° |
| C9 | N2 | C10 | H11 | 180.0° | 180.0° |
| C9 | N2 | C10 | C11 | 130.7° | 180.0° |
| C9 | N2 | C10 | H12 | 109.0° | 60.0° |
| C9 | N2 | C10 | H13 | 10.4° | 60.0° |
| N2 | C9 | N1 | H10 | 4.3° | 4.6° |
| N2 | C10 | C11 | H12 | 120.3° | 120.0° |
| N2 | C10 | C11 | H13 | 120.3° | 120.0° |
| N2 | C10 | C11 | O1 | 57.1° | 65.0° |
| N2 | C10 | H12 | H13 | 119.1° | 120.0° |
| N2 | C10 | C11 | H14 | 177.0° | 175.0° |
| N2 | C10 | C11 | H15 | 62.8° | 55.0° |
| C10 | C11 | O1 | H14 | 119.9° | 120.0° |
| C10 | C11 | O1 | H15 | 119.9° | 120.0° |
| C11 | C10 | H12 | H13 | 119.1° | 120.0° |
| C10 | C11 | H14 | H15 | 120.2° | 119.9° |
| C11 | C10 | N2 | H11 | 49.3° | 0.0° |
| C10 | C11 | O1 | H16 | 180.0° | 180.0° |
| O1 | C11 | C10 | H12 | 63.2° | 175.0° |
| O1 | C11 | C10 | H13 | 177.4° | 55.0° |
| O1 | C11 | H14 | H15 | 120.2° | 120.0° |
| H12 | C10 | C11 | H14 | 56.7° | 55.0° |
| H12 | C10 | C11 | H15 | 176.9° | 65.0° |
| H12 | C10 | N2 | H11 | 71.0° | 120.0° |
| H13 | C10 | C11 | H14 | 62.7° | 65.0° |
| H13 | C10 | C11 | H15 | 57.5° | 175.0° |
| H13 | C10 | N2 | H11 | 169.6° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H14 | C11 | O1 | H16 | 60.1° | 60.0° |
| H15 | C11 | O1 | H16 | 60.1° | 60.0° |
| H4 | C3 | C4 | H5 | 0.1° | 0.0° |
| H5 | C4 | C5 | H6 | 0.0° | 0.1° |
| H7 | C7 | H8 | H9 | 120.0° | 119.9° |
