RVB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | sing | 1.53Å | 1.50Å | |
| C11 | C9 | sing | 1.53Å | 1.51Å | |
| OA' | C' | doub | 1.22Å | 1.23Å | |
| OA | C | sing | 1.35Å | 1.20Å | |
| OB' | C' | sing | 1.35Å | 1.24Å | |
| OB | C | doub | 1.21Å | 1.20Å | |
| O2 | C2 | sing | 1.36Å | 1.31Å | |
| C8 | C7 | doub | 1.34Å | 1.49Å | |
| C8 | C9 | sing | 1.51Å | 1.49Å | |
| C5 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.36Å | Aromatic |
| C6 | C1 | doub | 1.40Å | 1.36Å | Aromatic |
| O3 | C7 | sing | 1.36Å | 1.32Å | |
| O3 | C3 | sing | 1.36Å | 1.33Å | |
| C' | C7 | sing | 1.47Å | 1.48Å | |
| C | C1 | sing | 1.47Å | 1.37Å | |
| C2 | C3 | doub | 1.39Å | 1.35Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.35Å | Aromatic |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| OA | HOA | sing | 0.97Å | 0.95Å | |
| OB' | HOB' | sing | 0.97Å | 0.95Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C11 | 107.6° | 109.5° |
| C10 | C9 | C8 | 106.3° | 109.5° |
| C9 | C10 | H10 | 109.5° | 109.5° |
| C9 | C10 | H10A | 109.5° | 109.5° |
| C9 | C10 | H10B | 109.5° | 109.5° |
| C10 | C9 | H9 | 111.0° | 109.5° |
| C11 | C9 | C8 | 109.8° | 109.5° |
| C9 | C11 | H11 | 109.5° | 109.4° |
| C9 | C11 | H11A | 109.4° | 109.5° |
| C9 | C11 | H11B | 109.4° | 109.4° |
| C11 | C9 | H9 | 110.8° | 109.5° |
| OA' | C' | OB' | 121.3° | 120.0° |
| OA' | C' | C7 | 118.3° | 120.0° |
| OA | C | OB | 117.2° | 120.0° |
| OA | C | C1 | 121.2° | 120.0° |
| C | OA | HOA | 109.5° | 117.0° |
| OB' | C' | C7 | 120.4° | 120.0° |
| C' | OB' | HOB' | 109.5° | 117.0° |
| OB | C | C1 | 121.6° | 120.0° |
| O2 | C2 | C3 | 118.7° | 120.2° |
| O2 | C2 | C1 | 117.5° | 120.2° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C7 | C8 | C9 | 116.7° | 120.0° |
| C8 | C7 | O3 | 117.5° | 120.0° |
| C8 | C7 | C' | 113.1° | 120.0° |
| C7 | C8 | H8 | 121.7° | 120.0° |
| C9 | C8 | H8 | 121.6° | 120.0° |
| C8 | C9 | H9 | 111.2° | 109.5° |
| C4 | C5 | C6 | 122.6° | 120.4° |
| C5 | C4 | C3 | 116.6° | 120.3° |
| C4 | C5 | H5 | 118.7° | 119.8° |
| C5 | C4 | H4 | 121.7° | 119.8° |
| C5 | C6 | C1 | 119.9° | 120.0° |
| C6 | C5 | H5 | 118.7° | 119.8° |
| C5 | C6 | H6 | 120.0° | 120.0° |
| C4 | C3 | O3 | 122.7° | 120.0° |
| C4 | C3 | C2 | 120.3° | 120.0° |
| C3 | C4 | H4 | 121.7° | 119.9° |
| C6 | C1 | C | 122.1° | 120.2° |
| C6 | C1 | C2 | 116.7° | 119.6° |
| C1 | C6 | H6 | 120.0° | 120.0° |
| C7 | O3 | C3 | 107.7° | 118.0° |
| O3 | C7 | C' | 116.8° | 120.0° |
| O3 | C3 | C2 | 117.0° | 120.0° |
| C | C1 | C2 | 121.2° | 120.2° |
| C3 | C2 | C1 | 123.8° | 119.7° |
| H10 | C10 | H10A | 109.5° | 109.5° |
| H10 | C10 | H10B | 109.5° | 109.5° |
| H10A | C10 | H10B | 109.4° | 109.4° |
| H11 | C11 | H11A | 109.5° | 109.5° |
| H11 | C11 | H11B | 109.5° | 109.5° |
| H11A | C11 | H11B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C11 | C8 | 115.3° | 120.0° |
| C10 | C9 | C11 | H9 | 121.5° | 120.0° |
| C10 | C9 | C8 | C7 | 128.7° | 114.9° |
| C10 | C9 | C8 | H9 | 120.9° | 120.0° |
| C9 | C10 | H10 | H10A | 120.0° | 120.0° |
| C9 | C10 | H10 | H10B | 120.0° | 120.0° |
| C9 | C10 | H10A | H10B | 120.0° | 120.0° |
| C10 | C9 | C11 | H11 | 180.0° | 175.2° |
| C10 | C9 | C11 | H11A | 60.0° | 55.2° |
| C10 | C9 | C11 | H11B | 60.0° | 64.8° |
| C10 | C9 | C8 | H8 | 51.3° | 65.0° |
| C11 | C9 | C8 | C7 | 115.2° | 125.1° |
| C11 | C9 | C8 | H9 | 122.9° | 120.0° |
| C11 | C9 | C10 | H10 | 180.0° | 55.2° |
| C11 | C9 | C10 | H10A | 60.0° | 175.2° |
| C11 | C9 | C10 | H10B | 60.0° | 64.8° |
| C9 | C11 | H11 | H11A | 120.0° | 120.0° |
| C9 | C11 | H11 | H11B | 120.0° | 120.0° |
| C9 | C11 | H11A | H11B | 120.0° | 120.0° |
| C11 | C9 | C8 | H8 | 64.8° | 55.0° |
| OA' | C' | OB' | C7 | 177.2° | 180.0° |
| OA' | C' | C7 | C8 | 88.3° | 180.0° |
| OA' | C' | C7 | O3 | 130.7° | 0.0° |
| OA' | C' | OB' | HOB' | 0.0° | 0.0° |
| OA | C | OB | C1 | 179.4° | 180.0° |
| OA | C | C1 | C6 | 2.7° | 0.0° |
| OA | C | C1 | C2 | 178.0° | 180.0° |
| OB' | C' | C7 | C8 | 89.0° | 0.0° |
| OB' | C' | C7 | O3 | 52.0° | 180.0° |
| OB | C | C1 | C6 | 176.6° | 180.0° |
| OB | C | C1 | C2 | 2.7° | 0.1° |
| OB | C | OA | HOA | 0.0° | 0.0° |
| O2 | C2 | C3 | C4 | 179.6° | 180.0° |
| O2 | C2 | C1 | C6 | 179.2° | 180.0° |
| O2 | C2 | C3 | O3 | 0.3° | 0.1° |
| O2 | C2 | C1 | C | 1.5° | 0.1° |
| O2 | C2 | C3 | C1 | 178.2° | 179.9° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C8 | C7 | O3 | C' | 139.3° | 180.0° |
| C8 | C7 | O3 | C3 | 129.8° | 113.1° |
| C7 | C8 | C9 | H9 | 7.8° | 5.1° |
| C9 | C8 | C7 | O3 | 3.1° | 5.2° |
| C9 | C8 | C7 | C' | 143.7° | 174.8° |
| C8 | C9 | C10 | H10 | 62.4° | 175.2° |
| C8 | C9 | C10 | H10A | 177.6° | 64.7° |
| C8 | C9 | C10 | H10B | 57.6° | 55.2° |
| C8 | C9 | C11 | H11 | 64.6° | 64.8° |
| C8 | C9 | C11 | H11A | 55.3° | 175.2° |
| C8 | C9 | C11 | H11B | 175.4° | 55.2° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.2° | 0.1° |
| C5 | C4 | C3 | O3 | 179.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.9° | 0.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.0° |
| C5 | C6 | C1 | H6 | 180.0° | 179.9° |
| C5 | C6 | C1 | C | 179.5° | 180.0° |
| C5 | C6 | C1 | C2 | 0.2° | 0.1° |
| C6 | C5 | C4 | H4 | 179.9° | 180.0° |
| C4 | C3 | O3 | C7 | 17.2° | 5.6° |
| C4 | C3 | O3 | C2 | 179.9° | 179.9° |
| C4 | C3 | C2 | C1 | 1.3° | 0.0° |
| C3 | C4 | C5 | H5 | 179.9° | 179.7° |
| C6 | C1 | C | C2 | 179.3° | 179.9° |
| C6 | C1 | C2 | C3 | 1.0° | 0.1° |
| C1 | C6 | C5 | H5 | 179.8° | 179.7° |
| C7 | O3 | C3 | C2 | 163.0° | 174.4° |
| O3 | C7 | C8 | H8 | 176.9° | 174.8° |
| C3 | O3 | C7 | C' | 91.0° | 66.9° |
| O3 | C3 | C2 | C1 | 178.5° | 180.0° |
| O3 | C3 | C4 | H4 | 1.0° | 0.1° |
| C7 | C' | OB' | HOB' | 177.2° | 180.0° |
| C' | C7 | C8 | H8 | 36.3° | 5.2° |
| C | C1 | C2 | C3 | 179.7° | 180.0° |
| C1 | C | OA | HOA | 179.4° | 180.0° |
| C | C1 | C6 | H6 | 0.4° | 0.1° |
| C3 | C2 | O2 | HO2 | 179.1° | 90.0° |
| C2 | C3 | C4 | H4 | 179.2° | 180.0° |
| C1 | C2 | O2 | HO2 | 2.5° | 90.1° |
| C2 | C1 | C6 | H6 | 179.7° | 180.0° |
| H10 | C10 | H10A | H10B | 120.0° | 120.0° |
| H10 | C10 | C9 | H9 | 58.7° | 64.8° |
| H10A | C10 | C9 | H9 | 61.3° | 55.2° |
| H10B | C10 | C9 | H9 | 178.7° | 175.2° |
| H11 | C11 | H11A | H11B | 120.0° | 120.1° |
| H11 | C11 | C9 | H9 | 58.5° | 55.2° |
| H11A | C11 | C9 | H9 | 178.5° | 64.8° |
| H11B | C11 | C9 | H9 | 61.5° | 175.2° |
| H8 | C8 | C9 | H9 | 172.2° | 175.0° |
| H5 | C5 | C4 | H4 | 0.1° | 0.3° |
| H5 | C5 | C6 | H6 | 0.2° | 0.3° |
