KVD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C17 | sing | 1.40Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.43Å | 1.51Å | |
| C11 | C10 | trip | 1.17Å | 1.17Å | |
| O03 | C02 | doub | 1.22Å | 1.27Å | |
| C10 | C08 | sing | 1.43Å | 1.51Å | |
| C09 | C08 | doub | 1.40Å | 1.38Å | Aromatic |
| C09 | C04 | sing | 1.40Å | 1.38Å | Aromatic |
| C02 | C04 | sing | 1.48Å | 1.51Å | |
| C02 | O01 | sing | 1.35Å | 1.26Å | |
| C08 | C07 | sing | 1.40Å | 1.39Å | Aromatic |
| C04 | C05 | doub | 1.40Å | 1.39Å | Aromatic |
| C07 | N06 | doub | 1.32Å | 1.32Å | Aromatic |
| C05 | N06 | sing | 1.32Å | 1.32Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| O01 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 119.6° | 120.2° |
| C14 | C15 | C16 | 120.8° | 120.3° |
| C15 | C14 | H141 | 120.2° | 120.0° |
| C14 | C15 | H151 | 119.6° | 119.8° |
| C14 | C13 | C12 | 119.6° | 119.8° |
| C14 | C13 | H131 | 120.2° | 120.1° |
| C13 | C14 | H141 | 120.2° | 119.9° |
| C15 | C16 | C17 | 120.1° | 120.2° |
| C16 | C15 | H151 | 119.6° | 119.8° |
| C15 | C16 | H161 | 120.0° | 119.9° |
| C13 | C12 | C17 | 121.1° | 119.7° |
| C13 | C12 | C11 | 119.6° | 120.1° |
| C12 | C13 | H131 | 120.2° | 120.1° |
| C16 | C17 | C12 | 118.8° | 119.8° |
| C17 | C16 | H161 | 119.9° | 119.9° |
| C16 | C17 | H171 | 120.6° | 120.1° |
| C17 | C12 | C11 | 119.2° | 120.1° |
| C12 | C17 | H171 | 120.6° | 120.1° |
| C12 | C11 | C10 | 176.5° | 179.9° |
| C11 | C10 | C08 | 176.7° | 179.9° |
| O03 | C02 | C04 | 119.8° | 120.0° |
| O03 | C02 | O01 | 121.7° | 120.0° |
| C10 | C08 | C09 | 119.9° | 120.5° |
| C10 | C08 | C07 | 119.5° | 120.5° |
| C08 | C09 | C04 | 117.6° | 118.1° |
| C09 | C08 | C07 | 120.6° | 119.0° |
| C08 | C09 | H091 | 121.2° | 120.9° |
| C09 | C04 | C02 | 120.0° | 120.5° |
| C09 | C04 | C05 | 119.1° | 119.0° |
| C04 | C09 | H091 | 121.1° | 120.9° |
| C04 | C02 | O01 | 118.5° | 120.1° |
| C02 | C04 | C05 | 120.9° | 120.5° |
| C02 | O01 | H1 | 109.5° | 117.0° |
| C08 | C07 | N06 | 120.6° | 120.8° |
| C08 | C07 | H071 | 119.7° | 119.5° |
| C04 | C05 | N06 | 121.9° | 120.9° |
| C04 | C05 | H051 | 119.0° | 119.5° |
| C07 | N06 | C05 | 120.2° | 122.1° |
| N06 | C07 | H071 | 119.7° | 119.6° |
| N06 | C05 | H051 | 119.1° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H141 | 180.0° | 180.0° |
| C14 | C15 | C16 | H151 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.8° | 0.0° |
| C14 | C15 | C16 | C17 | 0.8° | 0.0° |
| C15 | C14 | C13 | H131 | 179.2° | 180.0° |
| C14 | C15 | C16 | H161 | 179.1° | 180.0° |
| C13 | C14 | C15 | C16 | 0.2° | 0.0° |
| C14 | C13 | C12 | H131 | 180.0° | 180.0° |
| C14 | C13 | C12 | C17 | 1.2° | 0.0° |
| C14 | C13 | C12 | C11 | 178.9° | 179.8° |
| C13 | C14 | C15 | H151 | 179.8° | 180.0° |
| C15 | C16 | C17 | H161 | 180.0° | 180.0° |
| C15 | C16 | C17 | C12 | 0.4° | 0.1° |
| C16 | C15 | C14 | H141 | 179.7° | 180.0° |
| C15 | C16 | C17 | H171 | 179.6° | 179.7° |
| C13 | C12 | C17 | C16 | 0.6° | 0.1° |
| C13 | C12 | C17 | C11 | 179.9° | 179.8° |
| C13 | C12 | C11 | C10 | 179.2° | 105.1° |
| C12 | C13 | C14 | H141 | 179.3° | 180.0° |
| C13 | C12 | C17 | H171 | 179.4° | 179.7° |
| C16 | C17 | C12 | H171 | 180.0° | 179.6° |
| C16 | C17 | C12 | C11 | 179.5° | 179.7° |
| C17 | C16 | C15 | H151 | 179.2° | 179.9° |
| C17 | C12 | C11 | C10 | 0.9° | 74.7° |
| C17 | C12 | C13 | H131 | 178.8° | 180.0° |
| C12 | C17 | C16 | H161 | 179.5° | 180.0° |
| C12 | C11 | C10 | C08 | 54.2° | 174.2° |
| C11 | C12 | C13 | H131 | 1.1° | 0.3° |
| C11 | C12 | C17 | H171 | 0.5° | 0.1° |
| C11 | C10 | C08 | C09 | 8.4° | 110.9° |
| C11 | C10 | C08 | C07 | 170.8° | 68.8° |
| O03 | C02 | C04 | C09 | 4.2° | 0.3° |
| O03 | C02 | C04 | O01 | 179.7° | 180.0° |
| O03 | C02 | C04 | C05 | 175.4° | 180.0° |
| O03 | C02 | O01 | H1 | 0.0° | 0.0° |
| C10 | C08 | C09 | C07 | 179.1° | 179.7° |
| C10 | C08 | C09 | C04 | 179.2° | 179.7° |
| C10 | C08 | C07 | N06 | 179.3° | 180.0° |
| C10 | C08 | C07 | H071 | 0.7° | 0.3° |
| C10 | C08 | C09 | H091 | 0.8° | 0.3° |
| C08 | C09 | C04 | H091 | 180.0° | 180.0° |
| C08 | C09 | C04 | C02 | 179.9° | 180.0° |
| C08 | C09 | C04 | C05 | 0.3° | 0.3° |
| C09 | C08 | C07 | N06 | 0.1° | 0.3° |
| C09 | C08 | C07 | H071 | 179.9° | 179.9° |
| C09 | C04 | C02 | C05 | 179.6° | 179.7° |
| C09 | C04 | C02 | O01 | 176.1° | 179.7° |
| C04 | C09 | C08 | C07 | 0.1° | 0.0° |
| C09 | C04 | C05 | N06 | 0.7° | 0.3° |
| C09 | C04 | C05 | H051 | 179.3° | 179.8° |
| C02 | C04 | C05 | N06 | 179.7° | 180.0° |
| C02 | C04 | C05 | H051 | 0.3° | 0.0° |
| C02 | C04 | C09 | H091 | 0.1° | 0.0° |
| C04 | C02 | O01 | H1 | 179.7° | 180.0° |
| O01 | C02 | C04 | C05 | 4.3° | 0.0° |
| C08 | C07 | N06 | H071 | 180.0° | 179.6° |
| C08 | C07 | N06 | C05 | 0.3° | 0.3° |
| C07 | C08 | C09 | H091 | 179.9° | 180.0° |
| C04 | C05 | N06 | C07 | 0.6° | 0.0° |
| C04 | C05 | N06 | H051 | 180.0° | 180.0° |
| C05 | C04 | C09 | H091 | 179.7° | 179.7° |
| C07 | N06 | C05 | H051 | 179.3° | 180.0° |
| C05 | N06 | C07 | H071 | 179.7° | 179.9° |
| H131 | C13 | C14 | H141 | 0.8° | 0.0° |
| H141 | C14 | C15 | H151 | 0.2° | 0.1° |
| H151 | C15 | C16 | H161 | 0.9° | 0.1° |
| H161 | C16 | C17 | H171 | 0.4° | 0.3° |
