OQC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.47Å | 1.46Å | |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| CL | C5 | sing | 1.74Å | 1.73Å | |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.48Å | |
| C7 | C8 | doub | 1.36Å | 1.35Å | Aromatic |
| C7 | C10 | sing | 1.47Å | 1.42Å | Aromatic |
| C8 | O | sing | 1.34Å | 1.36Å | Aromatic |
| C10 | C9 | doub | 1.34Å | 1.34Å | Aromatic |
| O | C9 | sing | 1.34Å | 1.36Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| N | H4 | sing | 1.01Å | 1.00Å | |
| N | H5 | sing | 1.01Å | 1.00Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | C1 | 114.3° | 109.4° |
| N | C | H2 | 108.3° | 109.5° |
| N | C | H3 | 108.2° | 109.4° |
| C | N | H4 | 109.5° | 111.0° |
| C | N | H5 | 109.5° | 111.0° |
| C | C1 | C6 | 120.4° | 119.9° |
| C | C1 | C2 | 121.2° | 119.8° |
| C1 | C | H2 | 108.2° | 109.5° |
| C1 | C | H3 | 108.2° | 109.5° |
| C1 | C6 | C5 | 120.5° | 120.2° |
| C6 | C1 | C2 | 118.4° | 120.3° |
| C1 | C6 | H1 | 119.8° | 119.9° |
| C6 | C5 | CL | 117.8° | 120.1° |
| C6 | C5 | C4 | 121.5° | 119.8° |
| C5 | C6 | H1 | 119.8° | 119.9° |
| CL | C5 | C4 | 120.7° | 120.1° |
| C1 | C2 | C3 | 121.2° | 120.1° |
| C1 | C2 | H8 | 119.4° | 119.9° |
| C5 | C4 | C3 | 117.7° | 119.7° |
| C5 | C4 | C7 | 122.6° | 120.2° |
| C2 | C3 | C4 | 120.8° | 119.9° |
| C2 | C3 | H7 | 119.6° | 120.0° |
| C3 | C2 | H8 | 119.4° | 120.0° |
| C3 | C4 | C7 | 119.7° | 120.1° |
| C4 | C3 | H7 | 119.6° | 120.0° |
| C4 | C7 | C8 | 132.0° | 127.1° |
| C4 | C7 | C10 | 122.5° | 127.1° |
| C8 | C7 | C10 | 105.5° | 105.8° |
| C7 | C8 | O | 110.8° | 108.4° |
| C7 | C8 | H11 | 124.6° | 125.8° |
| C7 | C10 | C9 | 107.3° | 106.0° |
| C7 | C10 | H9 | 126.4° | 127.0° |
| C8 | O | C9 | 106.1° | 110.7° |
| O | C8 | H11 | 124.6° | 125.8° |
| C10 | C9 | O | 110.3° | 109.0° |
| C9 | C10 | H9 | 126.3° | 127.0° |
| C10 | C9 | H10 | 124.8° | 125.5° |
| O | C9 | H10 | 124.8° | 125.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H4 | N | H5 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | C1 | H2 | 120.7° | 120.0° |
| N | C | C1 | H3 | 120.7° | 120.0° |
| N | C | C1 | C6 | 112.2° | 90.0° |
| N | C | C1 | C2 | 67.6° | 90.1° |
| N | C | H2 | H3 | 117.8° | 119.9° |
| C | N | H4 | H5 | 120.0° | 124.0° |
| C | C1 | C6 | C2 | 179.9° | 179.9° |
| C | C1 | C6 | C5 | 179.9° | 179.9° |
| C | C1 | C2 | C3 | 179.7° | 179.8° |
| C | C1 | C6 | H1 | 0.1° | 0.1° |
| C1 | C | H2 | H3 | 117.8° | 120.1° |
| C1 | C | N | H4 | 180.0° | 56.1° |
| C1 | C | N | H5 | 60.0° | 180.0° |
| C | C1 | C2 | H8 | 0.3° | 0.1° |
| C1 | C6 | C5 | H1 | 180.0° | 179.9° |
| C1 | C6 | C5 | CL | 178.7° | 179.9° |
| C1 | C6 | C5 | C4 | 0.5° | 0.2° |
| C6 | C1 | C2 | C3 | 0.1° | 0.3° |
| C6 | C1 | C | H2 | 8.5° | 150.0° |
| C6 | C1 | C | H3 | 127.1° | 29.9° |
| C6 | C1 | C2 | H8 | 179.9° | 180.0° |
| C6 | C5 | CL | C4 | 179.2° | 179.7° |
| C5 | C6 | C1 | C2 | 0.1° | 0.1° |
| C6 | C5 | C4 | C3 | 0.6° | 0.2° |
| C6 | C5 | C4 | C7 | 177.7° | 179.7° |
| CL | C5 | C4 | C3 | 178.5° | 180.0° |
| CL | C5 | C4 | C7 | 3.1° | 0.0° |
| CL | C5 | C6 | H1 | 1.3° | 0.0° |
| C1 | C2 | C3 | H8 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.0° | 0.3° |
| C2 | C1 | C6 | H1 | 179.9° | 180.0° |
| C2 | C1 | C | H2 | 171.7° | 29.9° |
| C2 | C1 | C | H3 | 53.1° | 149.9° |
| C1 | C2 | C3 | H7 | 179.9° | 179.7° |
| C5 | C4 | C3 | C2 | 0.4° | 0.0° |
| C5 | C4 | C3 | C7 | 178.4° | 180.0° |
| C5 | C4 | C7 | C8 | 57.9° | 50.0° |
| C5 | C4 | C7 | C10 | 123.5° | 130.3° |
| C4 | C5 | C6 | H1 | 179.5° | 179.7° |
| C5 | C4 | C3 | H7 | 179.6° | 180.0° |
| C2 | C3 | C4 | H7 | 180.0° | 180.0° |
| C2 | C3 | C4 | C7 | 178.0° | 180.0° |
| C3 | C4 | C7 | C8 | 120.4° | 130.0° |
| C3 | C4 | C7 | C10 | 58.2° | 49.7° |
| C4 | C3 | C2 | H8 | 180.0° | 180.0° |
| C4 | C7 | C8 | C10 | 178.8° | 179.7° |
| C4 | C7 | C8 | O | 178.6° | 179.8° |
| C4 | C7 | C10 | C9 | 178.9° | 179.7° |
| C7 | C4 | C3 | H7 | 2.0° | 0.0° |
| C4 | C7 | C10 | H9 | 1.2° | 0.3° |
| C4 | C7 | C8 | H11 | 1.3° | 0.3° |
| C7 | C8 | O | H11 | 180.0° | 180.0° |
| C8 | C7 | C10 | C9 | 0.1° | 0.0° |
| C7 | C8 | O | C9 | 0.1° | 0.1° |
| C8 | C7 | C10 | H9 | 179.9° | 180.0° |
| C10 | C7 | C8 | O | 0.1° | 0.0° |
| C7 | C10 | C9 | H9 | 180.0° | 180.0° |
| C7 | C10 | C9 | O | 0.0° | 0.1° |
| C7 | C10 | C9 | H10 | 180.0° | 179.9° |
| C10 | C7 | C8 | H11 | 179.9° | 180.0° |
| C8 | O | C9 | C10 | 0.1° | 0.1° |
| C8 | O | C9 | H10 | 179.9° | 179.9° |
| C10 | C9 | O | H10 | 180.0° | 179.9° |
| O | C9 | C10 | H9 | 180.0° | 179.9° |
| C9 | O | C8 | H11 | 179.9° | 180.0° |
| H2 | C | N | H4 | 59.3° | 64.0° |
| H2 | C | N | H5 | 60.7° | 60.0° |
| H3 | C | N | H4 | 59.3° | 176.1° |
| H3 | C | N | H5 | 179.3° | 60.0° |
| H7 | C3 | C2 | H8 | 0.0° | 0.0° |
| H9 | C10 | C9 | H10 | 0.0° | 0.1° |
