KVA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.21Å | 1.23Å | |
| I | C3 | sing | 2.09Å | 2.13Å | |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.40Å | Aromatic |
| C | C1 | sing | 1.47Å | 1.49Å | |
| C | O1 | sing | 1.35Å | 1.31Å | |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C10 | doub | 1.40Å | 1.42Å | Aromatic |
| C4 | N | sing | 1.40Å | 1.43Å | |
| C4 | C9 | doub | 1.39Å | 1.43Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | O2 | sing | 1.36Å | 1.36Å | |
| N | C8 | sing | 1.37Å | 1.38Å | Aromatic |
| N | C5 | sing | 1.37Å | 1.38Å | Aromatic |
| C9 | I1 | sing | 2.09Å | 2.12Å | |
| C8 | C7 | doub | 1.35Å | 1.36Å | Aromatic |
| C5 | C6 | doub | 1.35Å | 1.36Å | Aromatic |
| C7 | C6 | sing | 1.41Å | 1.39Å | Aromatic |
| C7 | F1 | sing | 1.35Å | 1.35Å | |
| C6 | F | sing | 1.35Å | 1.34Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| O1 | H2 | sing | 0.97Å | 0.95Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| O2 | H5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C1 | 121.4° | 120.0° |
| O | C | O1 | 123.4° | 120.0° |
| I | C3 | C2 | 116.6° | 119.9° |
| I | C3 | C4 | 124.6° | 119.9° |
| C3 | C2 | C1 | 120.2° | 120.0° |
| C2 | C3 | C4 | 118.8° | 120.2° |
| C3 | C2 | H4 | 119.9° | 120.0° |
| C2 | C1 | C | 118.8° | 120.2° |
| C2 | C1 | C10 | 121.0° | 119.7° |
| C1 | C2 | H4 | 119.9° | 120.0° |
| C1 | C | O1 | 115.2° | 120.0° |
| C | C1 | C10 | 120.1° | 120.1° |
| C | O1 | H2 | 109.5° | 117.0° |
| C3 | C4 | N | 123.1° | 119.8° |
| C3 | C4 | C9 | 123.1° | 120.3° |
| C1 | C10 | C9 | 120.4° | 119.8° |
| C1 | C10 | O2 | 120.1° | 120.1° |
| N | C4 | C9 | 113.8° | 119.8° |
| C4 | N | C8 | 125.4° | 125.6° |
| C4 | N | C5 | 125.0° | 125.7° |
| C4 | C9 | C10 | 116.5° | 120.0° |
| C4 | C9 | I1 | 124.2° | 120.0° |
| C9 | C10 | O2 | 119.5° | 120.1° |
| C10 | C9 | I1 | 119.3° | 120.0° |
| C10 | O2 | H5 | 109.5° | 114.0° |
| C8 | N | C5 | 109.4° | 108.7° |
| N | C8 | C7 | 106.7° | 108.2° |
| N | C8 | H1 | 126.7° | 125.9° |
| N | C5 | C6 | 106.8° | 108.2° |
| N | C5 | H3 | 126.6° | 126.0° |
| C8 | C7 | C6 | 108.4° | 107.5° |
| C8 | C7 | F1 | 126.2° | 126.3° |
| C7 | C8 | H1 | 126.6° | 125.9° |
| C5 | C6 | C7 | 108.7° | 107.5° |
| C5 | C6 | F | 126.2° | 126.2° |
| C6 | C5 | H3 | 126.6° | 125.9° |
| C6 | C7 | F1 | 125.4° | 126.2° |
| C7 | C6 | F | 125.2° | 126.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C1 | C2 | 0.9° | 179.5° |
| O | C | C1 | O1 | 179.8° | 180.0° |
| O | C | C1 | C10 | 179.0° | 0.0° |
| O | C | O1 | H2 | 0.0° | 0.0° |
| I | C3 | C2 | C4 | 178.7° | 180.0° |
| I | C3 | C2 | C1 | 179.0° | 180.0° |
| I | C3 | C4 | N | 3.3° | 0.0° |
| I | C3 | C4 | C9 | 177.5° | 179.9° |
| I | C3 | C2 | H4 | 1.1° | 0.0° |
| C3 | C2 | C1 | H4 | 180.0° | 180.0° |
| C3 | C2 | C1 | C | 179.6° | 179.7° |
| C3 | C2 | C1 | C10 | 0.5° | 0.3° |
| C2 | C3 | C4 | N | 178.1° | 180.0° |
| C2 | C3 | C4 | C9 | 1.1° | 0.0° |
| C2 | C1 | C | C10 | 179.9° | 179.4° |
| C2 | C1 | C | O1 | 179.3° | 0.5° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C2 | C1 | C10 | C9 | 0.6° | 0.6° |
| C2 | C1 | C10 | O2 | 178.6° | 180.0° |
| C | C1 | C10 | C9 | 179.3° | 180.0° |
| C | C1 | C10 | O2 | 1.5° | 0.6° |
| C1 | C | O1 | H2 | 179.7° | 180.0° |
| C | C1 | C2 | H4 | 0.4° | 0.3° |
| O1 | C | C1 | C10 | 0.8° | 180.0° |
| C3 | C4 | N | C9 | 179.3° | 179.9° |
| C3 | C4 | C9 | C10 | 2.2° | 0.4° |
| C3 | C4 | N | C8 | 108.0° | 65.0° |
| C3 | C4 | N | C5 | 78.5° | 114.7° |
| C3 | C4 | C9 | I1 | 174.6° | 180.0° |
| C4 | C3 | C2 | H4 | 179.8° | 180.0° |
| C1 | C10 | C9 | C4 | 1.9° | 0.6° |
| C1 | C10 | C9 | O2 | 179.3° | 179.4° |
| C1 | C10 | C9 | I1 | 175.1° | 179.7° |
| C10 | C1 | C2 | H4 | 179.5° | 179.7° |
| C1 | C10 | O2 | H5 | 180.0° | 90.0° |
| N | C4 | C9 | C10 | 177.1° | 179.7° |
| C4 | N | C8 | C5 | 174.4° | 179.8° |
| N | C4 | C9 | I1 | 6.1° | 0.1° |
| C4 | N | C8 | C7 | 173.5° | 180.0° |
| C4 | N | C5 | C6 | 173.7° | 179.8° |
| C4 | N | C8 | H1 | 6.5° | 0.0° |
| C4 | N | C5 | H3 | 6.3° | 0.2° |
| C4 | C9 | C10 | I1 | 177.0° | 179.6° |
| C4 | C9 | C10 | O2 | 177.4° | 180.0° |
| C9 | C4 | N | C8 | 71.4° | 115.1° |
| C9 | C4 | N | C5 | 102.1° | 65.2° |
| C9 | C10 | O2 | H5 | 0.8° | 90.6° |
| O2 | C10 | C9 | I1 | 5.7° | 0.3° |
| N | C8 | C7 | H1 | 180.0° | 179.9° |
| C8 | N | C5 | C6 | 0.7° | 0.4° |
| N | C8 | C7 | C6 | 0.7° | 0.0° |
| N | C8 | C7 | F1 | 179.0° | 179.7° |
| C8 | N | C5 | H3 | 179.3° | 179.9° |
| C5 | N | C8 | C7 | 0.9° | 0.3° |
| N | C5 | C6 | H3 | 180.0° | 179.7° |
| N | C5 | C6 | C7 | 0.3° | 0.4° |
| N | C5 | C6 | F | 179.8° | 179.6° |
| C5 | N | C8 | H1 | 179.1° | 179.8° |
| C8 | C7 | C6 | C5 | 0.3° | 0.3° |
| C8 | C7 | C6 | F1 | 179.8° | 179.7° |
| C8 | C7 | C6 | F | 179.2° | 179.7° |
| C5 | C6 | C7 | F | 179.5° | 180.0° |
| C5 | C6 | C7 | F1 | 179.5° | 180.0° |
| C6 | C7 | C8 | H1 | 179.3° | 179.9° |
| C7 | C6 | C5 | H3 | 179.8° | 179.9° |
| F1 | C7 | C6 | F | 1.0° | 0.0° |
| F1 | C7 | C8 | H1 | 0.9° | 0.2° |
| F | C6 | C5 | H3 | 0.2° | 0.1° |
