KDV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | doub | 1.36Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.41Å | 1.42Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C6 | sing | 1.42Å | 1.41Å | Aromatic |
| C8 | C7 | doub | 1.36Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.43Å | 1.44Å | |
| C3 | C4 | doub | 1.41Å | 1.39Å | Aromatic |
| N1 | C2 | trip | 1.14Å | 1.14Å | |
| C6 | C7 | sing | 1.41Å | 1.41Å | Aromatic |
| C6 | N5 | doub | 1.34Å | 1.37Å | Aromatic |
| C4 | N5 | sing | 1.31Å | 1.34Å | Aromatic |
| C7 | H14 | sing | 1.08Å | 1.08Å | |
| C8 | H15 | sing | 1.08Å | 1.08Å | |
| C10 | H17 | sing | 1.08Å | 1.08Å | |
| C12 | H18 | sing | 1.08Å | 1.08Å | |
| C4 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | C11 | 120.6° | 119.6° |
| C10 | C9 | C8 | 120.5° | 120.8° |
| C9 | C10 | H17 | 119.7° | 120.2° |
| C10 | C9 | H16 | 119.8° | 119.6° |
| C10 | C11 | C12 | 122.9° | 121.2° |
| C10 | C11 | C6 | 118.7° | 119.6° |
| C11 | C10 | H17 | 119.7° | 120.2° |
| C9 | C8 | C7 | 120.3° | 121.1° |
| C9 | C8 | H15 | 119.8° | 119.5° |
| C8 | C9 | H16 | 119.7° | 119.6° |
| C11 | C12 | C3 | 119.2° | 117.9° |
| C12 | C11 | C6 | 118.4° | 119.2° |
| C11 | C12 | H18 | 120.4° | 121.1° |
| C12 | C3 | C2 | 120.7° | 120.3° |
| C12 | C3 | C4 | 119.0° | 119.4° |
| C3 | C12 | H18 | 120.4° | 121.0° |
| C11 | C6 | C7 | 119.3° | 119.0° |
| C11 | C6 | N5 | 121.7° | 120.1° |
| C8 | C7 | C6 | 120.6° | 119.8° |
| C8 | C7 | H14 | 119.7° | 120.1° |
| C7 | C8 | H15 | 119.9° | 119.4° |
| C2 | C3 | C4 | 120.3° | 120.3° |
| C3 | C2 | N1 | 179.3° | 180.0° |
| C3 | C4 | N5 | 123.3° | 121.5° |
| C3 | C4 | H13 | 118.3° | 119.3° |
| C7 | C6 | N5 | 119.0° | 120.9° |
| C6 | C7 | H14 | 119.7° | 120.1° |
| C6 | N5 | C4 | 118.3° | 121.8° |
| N5 | C4 | H13 | 118.3° | 119.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | C11 | H17 | 180.0° | 179.2° |
| C10 | C9 | C8 | H16 | 180.0° | 179.2° |
| C9 | C10 | C11 | C12 | 180.0° | 179.5° |
| C9 | C10 | C11 | C6 | 0.0° | 0.5° |
| C10 | C9 | C8 | C7 | 0.0° | 0.5° |
| C10 | C9 | C8 | H15 | 179.9° | 179.5° |
| C11 | C10 | C9 | C8 | 0.0° | 0.8° |
| C10 | C11 | C12 | C6 | 180.0° | 180.0° |
| C10 | C11 | C12 | C3 | 180.0° | 180.0° |
| C10 | C11 | C6 | C7 | 0.1° | 0.0° |
| C10 | C11 | C6 | N5 | 180.0° | 179.7° |
| C10 | C11 | C12 | H18 | 0.0° | 0.0° |
| C11 | C10 | C9 | H16 | 180.0° | 180.0° |
| C9 | C8 | C7 | H15 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.0° | 0.0° |
| C9 | C8 | C7 | H14 | 180.0° | 180.0° |
| C8 | C9 | C10 | H17 | 180.0° | 180.0° |
| C11 | C12 | C3 | H18 | 180.0° | 180.0° |
| C11 | C12 | C3 | C2 | 180.0° | 180.0° |
| C11 | C12 | C3 | C4 | 0.0° | 0.2° |
| C12 | C11 | C6 | C7 | 180.0° | 180.0° |
| C12 | C11 | C6 | N5 | 0.0° | 0.3° |
| C12 | C11 | C10 | H17 | 0.0° | 0.3° |
| C3 | C12 | C11 | C6 | 0.0° | 0.0° |
| C12 | C3 | C2 | C4 | 180.0° | 179.8° |
| C12 | C3 | C2 | N1 | 5.6° | 85.0° |
| C12 | C3 | C4 | N5 | 0.1° | 0.2° |
| C12 | C3 | C4 | H13 | 179.9° | 179.7° |
| C11 | C6 | C7 | C8 | 0.0° | 0.3° |
| C11 | C6 | C7 | N5 | 179.9° | 179.7° |
| C11 | C6 | N5 | C4 | 0.0° | 0.3° |
| C11 | C6 | C7 | H14 | 179.9° | 179.7° |
| C6 | C11 | C10 | H17 | 180.0° | 179.7° |
| C6 | C11 | C12 | H18 | 180.0° | 180.0° |
| C8 | C7 | C6 | H14 | 180.0° | 180.0° |
| C8 | C7 | C6 | N5 | 180.0° | 179.9° |
| C7 | C8 | C9 | H16 | 180.0° | 179.7° |
| C2 | C3 | C4 | N5 | 180.0° | 180.0° |
| C2 | C3 | C12 | H18 | 0.0° | 0.0° |
| C2 | C3 | C4 | H13 | 0.1° | 0.1° |
| C4 | C3 | C2 | N1 | 174.4° | 94.8° |
| C3 | C4 | N5 | C6 | 0.0° | 0.1° |
| C3 | C4 | N5 | H13 | 180.0° | 179.9° |
| C4 | C3 | C12 | H18 | 180.0° | 179.8° |
| C7 | C6 | N5 | C4 | 179.9° | 180.0° |
| C6 | C7 | C8 | H15 | 180.0° | 180.0° |
| N5 | C6 | C7 | H14 | 0.0° | 0.1° |
| C6 | N5 | C4 | H13 | 179.9° | 180.0° |
| H14 | C7 | C8 | H15 | 0.0° | 0.0° |
| H15 | C8 | C9 | H16 | 0.0° | 0.3° |
| H17 | C10 | C9 | H16 | 0.0° | 0.9° |






