QCF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C2 | sing | 1.47Å | 1.46Å | |
| N1 | C3 | sing | 1.47Å | 1.48Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | O1 | doub | 1.22Å | 1.23Å | |
| C5 | C6 | sing | 1.41Å | 1.38Å | |
| C6 | C7 | doub | 1.37Å | 1.42Å | Aromatic |
| C7 | C8 | sing | 1.37Å | 1.42Å | Aromatic |
| C8 | C9 | doub | 1.34Å | 1.34Å | Aromatic |
| C9 | S1 | sing | 1.71Å | 1.73Å | Aromatic |
| C6 | S1 | sing | 1.76Å | 1.74Å | 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 | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 109.7° | 111.0° |
| C1 | N1 | C3 | 111.5° | 111.0° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H2 | 109.4° | 109.4° |
| N1 | C1 | H3 | 109.5° | 109.4° |
| C2 | N1 | C3 | 112.1° | 111.0° |
| N1 | C2 | H4 | 109.5° | 109.5° |
| N1 | C2 | H5 | 109.5° | 109.4° |
| N1 | C2 | H6 | 109.5° | 109.5° |
| N1 | C3 | C4 | 114.1° | 109.5° |
| N1 | C3 | H7 | 108.3° | 109.5° |
| N1 | C3 | H8 | 108.3° | 109.4° |
| C3 | C4 | C5 | 113.9° | 109.5° |
| C4 | C3 | H7 | 108.3° | 109.5° |
| C4 | C3 | H8 | 108.3° | 109.4° |
| C3 | C4 | H9 | 108.4° | 109.5° |
| C3 | C4 | H10 | 108.3° | 109.5° |
| C4 | C5 | O1 | 120.3° | 120.0° |
| C4 | C5 | C6 | 122.8° | 120.1° |
| C5 | C4 | H9 | 108.3° | 109.5° |
| C5 | C4 | H10 | 108.3° | 109.5° |
| O1 | C5 | C6 | 116.9° | 120.0° |
| C5 | C6 | C7 | 129.2° | 125.5° |
| C5 | C6 | S1 | 121.5° | 125.5° |
| C6 | C7 | C8 | 111.3° | 113.2° |
| C7 | C6 | S1 | 109.3° | 109.0° |
| C6 | C7 | H11 | 124.3° | 123.4° |
| C7 | C8 | C9 | 115.7° | 115.2° |
| C8 | C7 | H11 | 124.4° | 123.4° |
| C7 | C8 | H12 | 122.2° | 122.4° |
| C8 | C9 | S1 | 110.3° | 111.0° |
| C9 | C8 | H12 | 122.2° | 122.4° |
| C8 | C9 | H13 | 124.8° | 124.6° |
| C9 | S1 | C6 | 93.4° | 91.6° |
| S1 | C9 | H13 | 124.8° | 124.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H4 | C2 | H6 | 109.5° | 109.5° |
| H5 | C2 | H6 | 109.4° | 109.5° |
| H7 | C3 | H8 | 109.5° | 109.5° |
| H9 | C4 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | C3 | 124.4° | 123.9° |
| C1 | N1 | C3 | C4 | 166.1° | 170.0° |
| N1 | C1 | H1 | H2 | 120.0° | 120.0° |
| N1 | C1 | H1 | H3 | 120.0° | 120.0° |
| N1 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | N1 | C2 | H4 | 180.0° | 60.0° |
| C1 | N1 | C2 | H5 | 60.0° | 180.0° |
| C1 | N1 | C2 | H6 | 60.0° | 60.0° |
| C1 | N1 | C3 | H7 | 45.4° | 70.0° |
| C1 | N1 | C3 | H8 | 73.2° | 50.0° |
| C2 | N1 | C3 | C4 | 70.5° | 66.1° |
| C2 | N1 | C1 | H1 | 180.0° | 56.1° |
| C2 | N1 | C1 | H2 | 60.0° | 176.1° |
| C2 | N1 | C1 | H3 | 60.0° | 64.0° |
| N1 | C2 | H4 | H5 | 120.0° | 120.0° |
| N1 | C2 | H4 | H6 | 120.0° | 120.0° |
| N1 | C2 | H5 | H6 | 120.0° | 120.0° |
| C2 | N1 | C3 | H7 | 168.8° | 53.9° |
| C2 | N1 | C3 | H8 | 50.2° | 174.0° |
| N1 | C3 | C4 | H7 | 120.7° | 120.0° |
| N1 | C3 | C4 | H8 | 120.7° | 119.9° |
| N1 | C3 | C4 | C5 | 162.9° | 179.9° |
| C3 | N1 | C1 | H1 | 55.2° | 180.0° |
| C3 | N1 | C1 | H2 | 175.3° | 60.0° |
| C3 | N1 | C1 | H3 | 64.7° | 59.9° |
| C3 | N1 | C2 | H4 | 55.6° | 63.9° |
| C3 | N1 | C2 | H5 | 64.4° | 56.1° |
| C3 | N1 | C2 | H6 | 175.6° | 176.1° |
| N1 | C3 | H7 | H8 | 117.9° | 120.0° |
| N1 | C3 | C4 | H9 | 76.4° | 59.9° |
| N1 | C3 | C4 | H10 | 42.3° | 60.0° |
| C3 | C4 | C5 | H9 | 120.7° | 120.1° |
| C3 | C4 | C5 | H10 | 120.7° | 120.0° |
| C3 | C4 | C5 | O1 | 125.3° | 0.0° |
| C3 | C4 | C5 | C6 | 54.9° | 180.0° |
| C4 | C3 | H7 | H8 | 117.9° | 120.0° |
| C3 | C4 | H9 | H10 | 118.0° | 120.0° |
| C4 | C5 | O1 | C6 | 179.7° | 179.9° |
| C4 | C5 | C6 | C7 | 143.0° | 180.0° |
| C4 | C5 | C6 | S1 | 38.0° | 0.3° |
| C5 | C4 | C3 | H7 | 42.3° | 60.0° |
| C5 | C4 | C3 | H8 | 76.4° | 60.0° |
| C5 | C4 | H9 | H10 | 117.9° | 120.0° |
| O1 | C5 | C6 | C7 | 37.3° | 0.0° |
| O1 | C5 | C6 | S1 | 141.7° | 179.7° |
| O1 | C5 | C4 | H9 | 114.0° | 120.1° |
| O1 | C5 | C4 | H10 | 4.7° | 120.0° |
| C5 | C6 | C7 | S1 | 179.1° | 179.8° |
| C5 | C6 | C7 | C8 | 178.4° | 180.0° |
| C5 | C6 | S1 | C9 | 178.6° | 179.9° |
| C6 | C5 | C4 | H9 | 65.7° | 60.0° |
| C6 | C5 | C4 | H10 | 175.6° | 60.0° |
| C5 | C6 | C7 | H11 | 1.6° | 0.0° |
| C6 | C7 | C8 | H11 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.4° | 0.0° |
| C7 | C6 | S1 | C9 | 0.6° | 0.3° |
| C6 | C7 | C8 | H12 | 179.6° | 180.0° |
| C7 | C8 | C9 | H12 | 180.0° | 179.9° |
| C7 | C8 | C9 | S1 | 0.0° | 0.3° |
| C8 | C7 | C6 | S1 | 0.6° | 0.2° |
| C7 | C8 | C9 | H13 | 180.0° | 180.0° |
| C8 | C9 | S1 | H13 | 180.0° | 179.7° |
| C8 | C9 | S1 | C6 | 0.4° | 0.4° |
| C9 | C8 | C7 | H11 | 179.6° | 179.9° |
| S1 | C9 | C8 | H12 | 180.0° | 179.8° |
| S1 | C6 | C7 | H11 | 179.4° | 179.8° |
| C6 | S1 | C9 | H13 | 179.6° | 180.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H4 | C2 | H5 | H6 | 120.0° | 120.0° |
| H7 | C3 | C4 | H9 | 162.9° | 180.0° |
| H7 | C3 | C4 | H10 | 78.4° | 60.0° |
| H8 | C3 | C4 | H9 | 44.2° | 60.0° |
| H8 | C3 | C4 | H10 | 163.0° | 180.0° |
| H11 | C7 | C8 | H12 | 0.4° | 0.0° |
| H12 | C8 | C9 | H13 | 0.0° | 0.1° |
