KLV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.49Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | HA | sing | 1.09Å | 1.10Å | |
| C | HB | sing | 1.09Å | 1.10Å | |
| O | C3 | doub | 1.22Å | 1.21Å | |
| O4 | P | doub | 1.48Å | 1.54Å | |
| O2 | P | sing | 1.61Å | 1.60Å | |
| P | O5 | sing | 1.61Å | 1.54Å | |
| P | O3 | sing | 1.61Å | 1.50Å | |
| C2 | C1 | doub | 1.36Å | 1.35Å | |
| C1 | C5 | sing | 1.46Å | 1.45Å | |
| C3 | O1 | sing | 1.34Å | 1.37Å | |
| O1 | C4 | sing | 1.35Å | 1.38Å | |
| C2 | C3 | sing | 1.41Å | 1.45Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | O2 | sing | 1.36Å | 1.40Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C5 | C4 | doub | 1.41Å | 1.40Å | Aromatic |
| C4 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C6 | C7 | doub | 1.36Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C | HA | 109.5° | 109.5° |
| C1 | C | HB | 109.5° | 109.5° |
| C | C1 | C2 | 122.1° | 120.9° |
| C | C1 | C5 | 119.8° | 120.9° |
| H | C | HA | 109.4° | 109.4° |
| H | C | HB | 109.5° | 109.4° |
| HA | C | HB | 109.5° | 109.5° |
| O | C3 | O1 | 123.8° | 119.1° |
| O | C3 | C2 | 122.7° | 119.2° |
| O4 | P | O2 | 106.7° | 109.5° |
| O4 | P | O5 | 116.4° | 109.5° |
| O4 | P | O3 | 113.1° | 109.5° |
| O2 | P | O5 | 104.8° | 109.5° |
| O2 | P | O3 | 106.5° | 109.5° |
| P | O2 | C8 | 128.0° | 114.0° |
| O5 | P | O3 | 108.5° | 109.5° |
| P | O5 | HO5 | 109.5° | 114.0° |
| P | O3 | HO3 | 109.5° | 114.0° |
| C2 | C1 | C5 | 118.1° | 118.2° |
| C1 | C2 | C3 | 125.2° | 119.8° |
| C1 | C2 | H2 | 117.4° | 120.1° |
| C1 | C5 | C4 | 118.4° | 118.9° |
| C1 | C5 | C6 | 125.3° | 121.0° |
| C3 | O1 | C4 | 125.0° | 121.4° |
| O1 | C3 | C2 | 113.5° | 121.7° |
| O1 | C4 | C5 | 119.7° | 119.9° |
| O1 | C4 | C9 | 114.3° | 120.8° |
| C3 | C2 | H2 | 117.4° | 120.1° |
| O2 | C8 | C7 | 124.4° | 119.8° |
| O2 | C8 | C9 | 112.9° | 119.7° |
| C5 | C4 | C9 | 126.0° | 119.4° |
| C4 | C5 | C6 | 116.3° | 120.0° |
| C4 | C9 | C8 | 115.0° | 119.8° |
| C4 | C9 | H9 | 122.5° | 120.1° |
| C5 | C6 | C7 | 119.9° | 119.8° |
| C5 | C6 | H6 | 120.1° | 120.1° |
| C7 | C6 | H6 | 120.1° | 120.1° |
| C6 | C7 | C8 | 120.3° | 120.5° |
| C6 | C7 | H7 | 119.9° | 119.8° |
| C8 | C7 | H7 | 119.8° | 119.8° |
| C7 | C8 | C9 | 122.6° | 120.5° |
| C8 | C9 | H9 | 122.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C | H | HA | 120.0° | 120.1° |
| C1 | C | H | HB | 120.0° | 120.0° |
| C1 | C | HA | HB | 120.0° | 120.0° |
| C | C1 | C2 | C5 | 179.8° | 179.8° |
| C | C1 | C2 | C3 | 179.3° | 180.0° |
| C | C1 | C2 | H2 | 0.7° | 0.0° |
| C | C1 | C5 | C4 | 179.9° | 180.0° |
| C | C1 | C5 | C6 | 0.0° | 0.0° |
| H | C | HA | HB | 120.0° | 120.0° |
| H | C | C1 | C2 | 180.0° | 89.7° |
| H | C | C1 | C5 | 0.2° | 90.0° |
| HA | C | C1 | C2 | 60.0° | 30.3° |
| HA | C | C1 | C5 | 120.2° | 150.0° |
| HB | C | C1 | C2 | 60.0° | 150.3° |
| HB | C | C1 | C5 | 119.8° | 29.9° |
| O | C3 | C2 | C1 | 179.4° | 180.0° |
| O | C3 | O1 | C2 | 178.8° | 180.0° |
| O | C3 | O1 | C4 | 178.9° | 179.7° |
| O | C3 | C2 | H2 | 0.6° | 0.0° |
| O4 | P | O2 | O5 | 124.0° | 120.0° |
| O4 | P | O2 | O3 | 121.1° | 120.0° |
| O4 | P | O5 | O3 | 128.9° | 120.0° |
| O4 | P | O2 | C8 | 59.8° | 55.0° |
| O4 | P | O3 | HO3 | 0.0° | 180.0° |
| O4 | P | O5 | HO5 | 0.0° | 60.0° |
| O2 | P | O5 | O3 | 113.5° | 120.0° |
| O2 | P | O3 | HO3 | 117.0° | 60.0° |
| O2 | P | O5 | HO5 | 117.6° | 180.0° |
| P | O2 | C8 | C7 | 1.3° | 90.0° |
| P | O2 | C8 | C9 | 179.6° | 90.0° |
| O5 | P | O2 | C8 | 176.2° | 175.0° |
| O5 | P | O3 | HO3 | 130.7° | 60.1° |
| O3 | P | O2 | C8 | 61.3° | 65.0° |
| O3 | P | O5 | HO5 | 128.9° | 60.0° |
| C1 | C2 | C3 | O1 | 1.8° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C2 | C1 | C5 | C4 | 0.3° | 0.2° |
| C2 | C1 | C5 | C6 | 179.8° | 179.7° |
| C1 | C5 | C4 | O1 | 0.2° | 0.1° |
| C5 | C1 | C2 | C3 | 0.6° | 0.2° |
| C5 | C1 | C2 | H2 | 179.4° | 179.8° |
| C1 | C5 | C4 | C6 | 179.9° | 179.9° |
| C1 | C5 | C4 | C9 | 179.6° | 180.0° |
| C1 | C5 | C6 | C7 | 179.8° | 180.0° |
| C1 | C5 | C6 | H6 | 0.2° | 0.0° |
| O1 | C3 | C2 | H2 | 178.2° | 180.0° |
| C3 | O1 | C4 | C5 | 1.7° | 0.3° |
| C3 | O1 | C4 | C9 | 178.9° | 179.8° |
| C4 | O1 | C3 | C2 | 2.3° | 0.2° |
| O1 | C4 | C5 | C9 | 179.4° | 180.0° |
| O1 | C4 | C5 | C6 | 179.7° | 180.0° |
| O1 | C4 | C9 | C8 | 179.9° | 180.0° |
| O1 | C4 | C9 | H9 | 0.1° | 0.0° |
| O2 | C8 | C9 | C4 | 179.9° | 180.0° |
| O2 | C8 | C7 | C6 | 179.9° | 180.0° |
| O2 | C8 | C7 | C9 | 179.0° | 180.0° |
| O2 | C8 | C7 | H7 | 0.2° | 0.0° |
| O2 | C8 | C9 | H9 | 0.1° | 0.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.1° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C5 | C4 | C9 | C8 | 0.7° | 0.0° |
| C5 | C4 | C9 | H9 | 179.3° | 180.0° |
| C9 | C4 | C5 | C6 | 0.3° | 0.0° |
| C4 | C9 | C8 | C7 | 0.9° | 0.0° |
| C4 | C9 | C8 | H9 | 180.0° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.4° | 0.0° |
| C5 | C6 | C7 | H7 | 179.6° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.8° | 0.0° |
| H6 | C6 | C7 | C8 | 179.6° | 180.0° |
| H6 | C6 | C7 | H7 | 0.3° | 0.0° |
| C7 | C8 | C9 | H9 | 179.1° | 180.0° |
| H7 | C7 | C8 | C9 | 179.2° | 180.0° |
