KIX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | B | sing | 1.37Å | 1.58Å | |
| B | O1 | sing | 1.37Å | 1.57Å | |
| B | O2 | sing | 1.37Å | 1.48Å | |
| O2 | C | sing | 1.43Å | 1.42Å | |
| C | C1 | sing | 1.53Å | 1.51Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | C7 | sing | 1.38Å | 1.42Å | Aromatic |
| C7 | B | sing | 1.56Å | 1.61Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| O | H | sing | 0.97Å | 0.95Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | B | O1 | 105.3° | 109.4° |
| O | B | O2 | 112.8° | 109.3° |
| O | B | C7 | 107.0° | 109.5° |
| B | O | H | 109.5° | 114.1° |
| O1 | B | O2 | 102.1° | 109.3° |
| O1 | B | C7 | 118.2° | 109.4° |
| B | O1 | H1 | 109.5° | 114.0° |
| B | O2 | C | 99.6° | 113.5° |
| O2 | B | C7 | 111.4° | 109.9° |
| O2 | C | C1 | 110.9° | 108.8° |
| O2 | C | H3 | 109.1° | 109.6° |
| O2 | C | H2 | 109.1° | 109.5° |
| C | C1 | C2 | 108.5° | 109.5° |
| C | C1 | H4 | 109.7° | 109.4° |
| C | C1 | H5 | 109.7° | 109.5° |
| C1 | C | H3 | 109.1° | 109.7° |
| C1 | C | H2 | 109.1° | 109.6° |
| C1 | C2 | C3 | 122.2° | 119.4° |
| C1 | C2 | C7 | 116.1° | 120.6° |
| C2 | C1 | H4 | 109.7° | 109.5° |
| C2 | C1 | H5 | 109.7° | 109.5° |
| C2 | C3 | C4 | 120.2° | 120.1° |
| C3 | C2 | C7 | 121.3° | 120.0° |
| C2 | C3 | H6 | 119.9° | 119.9° |
| C3 | C4 | C5 | 119.8° | 119.9° |
| C4 | C3 | H6 | 119.9° | 119.9° |
| C3 | C4 | H7 | 120.1° | 120.1° |
| C4 | C5 | C6 | 119.8° | 119.9° |
| C4 | C5 | H8 | 120.1° | 120.1° |
| C5 | C4 | H7 | 120.1° | 120.0° |
| C5 | C6 | C7 | 122.1° | 120.2° |
| C6 | C5 | H8 | 120.1° | 120.0° |
| C5 | C6 | H9 | 119.0° | 119.9° |
| C6 | C7 | C2 | 116.6° | 119.8° |
| C6 | C7 | B | 121.8° | 119.3° |
| C7 | C6 | H9 | 118.9° | 119.9° |
| C2 | C7 | B | 121.5° | 120.9° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H3 | C | H2 | 109.4° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | B | O1 | O2 | 118.0° | 119.7° |
| O | B | O1 | C7 | 119.4° | 119.9° |
| O | B | O2 | C7 | 120.3° | 120.2° |
| O | B | O2 | C | 172.2° | 172.8° |
| O | B | C7 | C6 | 47.0° | 43.6° |
| O | B | C7 | C2 | 135.1° | 136.3° |
| O | B | O1 | H1 | 180.0° | 60.1° |
| O1 | B | O2 | C7 | 127.1° | 120.1° |
| O1 | B | O2 | C | 75.2° | 67.5° |
| O1 | B | C7 | C6 | 71.6° | 76.2° |
| O1 | B | C7 | C2 | 106.4° | 103.9° |
| O1 | B | O | H | 180.0° | 60.2° |
| B | O2 | C | C1 | 83.6° | 72.8° |
| O2 | B | C7 | C6 | 170.6° | 163.7° |
| O2 | B | C7 | C2 | 11.5° | 16.2° |
| O2 | B | O1 | H1 | 62.0° | 59.5° |
| O2 | B | O | H | 69.4° | 59.5° |
| B | O2 | C | H3 | 36.7° | 167.4° |
| B | O2 | C | H2 | 156.2° | 47.0° |
| O2 | C | C1 | H3 | 120.2° | 119.8° |
| O2 | C | C1 | H2 | 120.2° | 119.7° |
| O2 | C | C1 | C2 | 65.3° | 49.7° |
| C | O2 | B | C7 | 51.9° | 52.6° |
| O2 | C | C1 | H4 | 174.9° | 70.3° |
| O2 | C | C1 | H5 | 54.6° | 169.7° |
| O2 | C | H3 | H2 | 119.3° | 120.3° |
| C | C1 | C2 | H4 | 119.8° | 120.0° |
| C | C1 | C2 | H5 | 119.8° | 120.0° |
| C | C1 | C2 | C3 | 157.3° | 163.0° |
| C | C1 | C2 | C7 | 14.9° | 17.0° |
| C | C1 | H4 | H5 | 120.5° | 120.0° |
| C1 | C | H3 | H2 | 119.4° | 120.4° |
| C1 | C2 | C3 | C7 | 171.8° | 179.9° |
| C1 | C2 | C3 | C4 | 170.2° | 179.9° |
| C1 | C2 | C7 | C6 | 169.9° | 179.9° |
| C1 | C2 | C7 | B | 8.1° | 0.1° |
| C2 | C1 | H4 | H5 | 120.5° | 120.1° |
| C1 | C2 | C3 | H6 | 9.9° | 0.0° |
| C2 | C1 | C | H3 | 55.0° | 169.5° |
| C2 | C1 | C | H2 | 174.5° | 70.0° |
| C2 | C3 | C4 | H6 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C3 | C2 | C7 | C6 | 2.3° | 0.2° |
| C3 | C2 | C7 | B | 179.7° | 179.9° |
| C3 | C2 | C1 | H4 | 37.4° | 77.1° |
| C3 | C2 | C1 | H5 | 82.9° | 43.0° |
| C2 | C3 | C4 | H7 | 179.7° | 180.0° |
| C3 | C4 | C5 | H7 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.4° | 0.0° |
| C4 | C3 | C2 | C7 | 1.6° | 0.1° |
| C3 | C4 | C5 | H8 | 178.6° | 179.9° |
| C4 | C5 | C6 | H8 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.6° | 0.0° |
| C5 | C4 | C3 | H6 | 179.7° | 180.0° |
| C4 | C5 | C6 | H9 | 179.4° | 180.0° |
| C5 | C6 | C7 | H9 | 180.0° | 179.9° |
| C5 | C6 | C7 | C2 | 1.2° | 0.2° |
| C5 | C6 | C7 | B | 179.2° | 179.9° |
| C6 | C5 | C4 | H7 | 178.6° | 180.0° |
| C6 | C7 | C2 | B | 178.0° | 179.9° |
| C7 | C6 | C5 | H8 | 179.4° | 180.0° |
| C7 | C2 | C1 | H4 | 134.8° | 103.0° |
| C7 | C2 | C1 | H5 | 104.9° | 137.0° |
| C7 | C2 | C3 | H6 | 178.4° | 179.9° |
| C2 | C7 | C6 | H9 | 178.8° | 179.9° |
| B | C7 | C6 | H9 | 0.8° | 0.0° |
| C7 | B | O1 | H1 | 60.6° | 180.0° |
| C7 | B | O | H | 53.4° | 180.0° |
| H4 | C1 | C | H3 | 64.9° | 49.5° |
| H4 | C1 | C | H2 | 54.7° | 170.0° |
| H5 | C1 | C | H3 | 174.8° | 70.5° |
| H5 | C1 | C | H2 | 65.6° | 50.0° |
| H6 | C3 | C4 | H7 | 0.3° | 0.1° |
| H8 | C5 | C4 | H7 | 1.4° | 0.1° |
| H8 | C5 | C6 | H9 | 0.6° | 0.1° |
