CWJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C7 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | doub | 1.34Å | 1.34Å | Aromatic |
| C6 | C2 | sing | 1.47Å | 1.51Å | Aromatic |
| C7 | N3 | sing | 1.37Å | 1.30Å | Aromatic |
| C2 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.41Å | 1.38Å | Aromatic |
| C5 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| N3 | C1 | sing | 1.38Å | 1.35Å | Aromatic |
| C12 | O11 | sing | 1.43Å | 1.44Å | |
| C1 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | O11 | sing | 1.36Å | 1.40Å | |
| C9 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C7 | C6 | 126.9° | 125.0° |
| C10 | C7 | N3 | 122.8° | 125.1° |
| C7 | C10 | H4 | 109.5° | 109.5° |
| C7 | C10 | H5 | 109.5° | 109.4° |
| C7 | C10 | H6 | 109.5° | 109.5° |
| C7 | C6 | C2 | 105.9° | 107.0° |
| C6 | C7 | N3 | 110.3° | 109.9° |
| C7 | C6 | H9 | 127.1° | 126.5° |
| C6 | C2 | C5 | 135.1° | 133.9° |
| C6 | C2 | C1 | 103.2° | 106.1° |
| C2 | C6 | H9 | 127.1° | 126.5° |
| C7 | N3 | C1 | 111.5° | 109.9° |
| C7 | N3 | H11 | 124.3° | 125.1° |
| C5 | C2 | C1 | 121.8° | 120.0° |
| C2 | C5 | C9 | 117.8° | 119.6° |
| C2 | C5 | H8 | 121.1° | 120.2° |
| C2 | C1 | N3 | 109.1° | 107.1° |
| C2 | C1 | C4 | 121.6° | 119.5° |
| C5 | C9 | O11 | 118.2° | 119.8° |
| C5 | C9 | C8 | 120.0° | 120.3° |
| C9 | C5 | H8 | 121.1° | 120.2° |
| N3 | C1 | C4 | 129.2° | 133.4° |
| C1 | N3 | H11 | 124.2° | 125.0° |
| C12 | O11 | C9 | 122.6° | 117.0° |
| O11 | C12 | H1 | 109.5° | 109.5° |
| O11 | C12 | H2 | 109.5° | 109.5° |
| O11 | C12 | H3 | 109.5° | 109.5° |
| C1 | C4 | C8 | 117.2° | 120.0° |
| C1 | C4 | H7 | 121.4° | 120.0° |
| O11 | C9 | C8 | 121.7° | 119.9° |
| C9 | C8 | C4 | 121.5° | 120.6° |
| C9 | C8 | H10 | 119.2° | 119.7° |
| C8 | C4 | H7 | 121.4° | 120.0° |
| C4 | C8 | H10 | 119.3° | 119.7° |
| H1 | C12 | H2 | 109.5° | 109.5° |
| H1 | C12 | H3 | 109.4° | 109.4° |
| H2 | C12 | H3 | 109.5° | 109.5° |
| H4 | C10 | H5 | 109.5° | 109.5° |
| H4 | C10 | H6 | 109.4° | 109.5° |
| H5 | C10 | H6 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C7 | C6 | N3 | 180.0° | 179.7° |
| C10 | C7 | C6 | C2 | 180.0° | 180.0° |
| C10 | C7 | N3 | C1 | 180.0° | 179.9° |
| C7 | C10 | H4 | H5 | 120.0° | 119.9° |
| C7 | C10 | H4 | H6 | 120.0° | 120.0° |
| C7 | C10 | H5 | H6 | 120.0° | 120.0° |
| C10 | C7 | C6 | H9 | 0.0° | 0.3° |
| C10 | C7 | N3 | H11 | 0.0° | 0.0° |
| C7 | C6 | C2 | H9 | 180.0° | 179.8° |
| C7 | C6 | C2 | C5 | 180.0° | 180.0° |
| C7 | C6 | C2 | C1 | 0.0° | 0.0° |
| C6 | C7 | N3 | C1 | 0.0° | 0.4° |
| C6 | C7 | C10 | H4 | 90.0° | 90.0° |
| C6 | C7 | C10 | H5 | 150.0° | 150.0° |
| C6 | C7 | C10 | H6 | 30.0° | 30.0° |
| C6 | C7 | N3 | H11 | 179.9° | 179.7° |
| C2 | C6 | C7 | N3 | 0.0° | 0.3° |
| C6 | C2 | C5 | C1 | 179.9° | 180.0° |
| C6 | C2 | C5 | C9 | 180.0° | 180.0° |
| C6 | C2 | C1 | N3 | 0.0° | 0.2° |
| C6 | C2 | C1 | C4 | 180.0° | 180.0° |
| C6 | C2 | C5 | H8 | 0.0° | 0.0° |
| C7 | N3 | C1 | C2 | 0.1° | 0.4° |
| C7 | N3 | C1 | H11 | 180.0° | 179.8° |
| C7 | N3 | C1 | C4 | 180.0° | 179.8° |
| N3 | C7 | C10 | H4 | 90.1° | 89.7° |
| N3 | C7 | C10 | H5 | 30.0° | 30.3° |
| N3 | C7 | C10 | H6 | 150.0° | 150.3° |
| N3 | C7 | C6 | H9 | 180.0° | 180.0° |
| C2 | C5 | C9 | H8 | 180.0° | 180.0° |
| C5 | C2 | C1 | N3 | 180.0° | 179.7° |
| C5 | C2 | C1 | C4 | 0.0° | 0.0° |
| C2 | C5 | C9 | O11 | 180.0° | 180.0° |
| C2 | C5 | C9 | C8 | 0.1° | 0.0° |
| C5 | C2 | C6 | H9 | 0.0° | 0.3° |
| C1 | C2 | C5 | C9 | 0.1° | 0.0° |
| C2 | C1 | N3 | C4 | 180.0° | 179.8° |
| C2 | C1 | C4 | C8 | 0.0° | 0.0° |
| C2 | C1 | C4 | H7 | 180.0° | 180.0° |
| C1 | C2 | C5 | H8 | 179.9° | 180.0° |
| C1 | C2 | C6 | H9 | 180.0° | 179.8° |
| C2 | C1 | N3 | H11 | 179.9° | 179.8° |
| C5 | C9 | O11 | C12 | 11.9° | 180.0° |
| C5 | C9 | O11 | C8 | 179.9° | 180.0° |
| C5 | C9 | C8 | C4 | 0.0° | 0.0° |
| C5 | C9 | C8 | H10 | 179.9° | 180.0° |
| N3 | C1 | C4 | C8 | 180.0° | 179.7° |
| N3 | C1 | C4 | H7 | 0.0° | 0.3° |
| C12 | O11 | C9 | C8 | 168.2° | 0.0° |
| O11 | C12 | H1 | H2 | 120.0° | 120.0° |
| O11 | C12 | H1 | H3 | 120.0° | 119.9° |
| O11 | C12 | H2 | H3 | 120.0° | 120.0° |
| C1 | C4 | C8 | C9 | 0.0° | 0.0° |
| C1 | C4 | C8 | H7 | 180.0° | 180.0° |
| C1 | C4 | C8 | H10 | 180.0° | 180.0° |
| C4 | C1 | N3 | H11 | 0.0° | 0.0° |
| O11 | C9 | C8 | C4 | 180.0° | 180.0° |
| C9 | O11 | C12 | H1 | 180.0° | 180.0° |
| C9 | O11 | C12 | H2 | 60.0° | 60.0° |
| C9 | O11 | C12 | H3 | 60.0° | 60.1° |
| O11 | C9 | C5 | H8 | 0.0° | 0.0° |
| O11 | C9 | C8 | H10 | 0.0° | 0.1° |
| C9 | C8 | C4 | H10 | 180.0° | 179.9° |
| C9 | C8 | C4 | H7 | 180.0° | 180.0° |
| C8 | C9 | C5 | H8 | 179.9° | 180.0° |
| H1 | C12 | H2 | H3 | 120.0° | 120.0° |
| H4 | C10 | H5 | H6 | 120.0° | 120.0° |
| H7 | C4 | C8 | H10 | 0.1° | 0.0° |
