NBO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| O1 | C2 | doub | 1.21Å | 1.20Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C1' | sing | 1.51Å | 1.50Å | |
| C10' | C1' | doub | 1.39Å | 1.36Å | Aromatic |
| C10' | C9' | sing | 1.36Å | 1.38Å | Aromatic |
| C1' | C2' | sing | 1.36Å | 1.36Å | Aromatic |
| C11' | O2' | sing | 1.43Å | 1.37Å | |
| C2' | C3' | doub | 1.40Å | 1.37Å | Aromatic |
| O2' | C6' | sing | 1.36Å | 1.35Å | |
| C3' | C4' | sing | 1.41Å | 1.37Å | Aromatic |
| C3' | C8' | sing | 1.42Å | 1.37Å | Aromatic |
| C4' | C5' | doub | 1.36Å | 1.35Å | Aromatic |
| C5' | C6' | sing | 1.40Å | 1.35Å | Aromatic |
| C6' | C7' | doub | 1.37Å | 1.37Å | Aromatic |
| C7' | C8' | sing | 1.40Å | 1.37Å | Aromatic |
| C8' | C9' | doub | 1.41Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C10' | H10' | sing | 1.08Å | 1.08Å | |
| C11' | H11' | sing | 1.09Å | 1.10Å | |
| C11' | H11A | sing | 1.09Å | 1.10Å | |
| C11' | H11B | sing | 1.09Å | 1.10Å | |
| C2' | H2' | sing | 1.08Å | 1.08Å | |
| C4' | H4' | sing | 1.08Å | 1.08Å | |
| C5' | H5' | sing | 1.08Å | 1.08Å | |
| C7' | H7' | sing | 1.08Å | 1.08Å | |
| C9' | H9' | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | O1 | 126.8° | 120.0° |
| C1 | C2 | C3 | 119.6° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H1A | 109.4° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| O1 | C2 | C3 | 113.6° | 120.0° |
| C2 | C3 | C4 | 99.5° | 109.5° |
| C2 | C3 | H3 | 113.0° | 109.5° |
| C2 | C3 | H3A | 113.0° | 109.5° |
| C3 | C4 | C1' | 113.5° | 109.5° |
| C4 | C3 | H3 | 112.9° | 109.5° |
| C4 | C3 | H3A | 113.0° | 109.5° |
| C3 | C4 | H4 | 108.2° | 109.4° |
| C3 | C4 | H4A | 108.1° | 109.4° |
| C4 | C1' | C10' | 122.0° | 119.5° |
| C4 | C1' | C2' | 116.7° | 119.5° |
| C1' | C4 | H4 | 108.2° | 109.5° |
| C1' | C4 | H4A | 108.2° | 109.5° |
| C1' | C10' | C9' | 119.3° | 121.0° |
| C10' | C1' | C2' | 121.4° | 121.0° |
| C1' | C10' | H10' | 120.4° | 119.6° |
| C10' | C9' | C8' | 119.1° | 119.7° |
| C9' | C10' | H10' | 120.4° | 119.5° |
| C10' | C9' | H9' | 120.4° | 120.2° |
| C1' | C2' | C3' | 120.2° | 119.6° |
| C1' | C2' | H2' | 119.9° | 120.2° |
| C11' | O2' | C6' | 116.0° | 117.0° |
| O2' | C11' | H11' | 109.5° | 109.5° |
| O2' | C11' | H11A | 109.5° | 109.5° |
| O2' | C11' | H11B | 109.4° | 109.5° |
| C2' | C3' | C4' | 119.0° | 121.2° |
| C2' | C3' | C8' | 119.0° | 119.4° |
| C3' | C2' | H2' | 119.9° | 120.2° |
| O2' | C6' | C5' | 119.8° | 119.6° |
| O2' | C6' | C7' | 119.4° | 119.5° |
| C4' | C3' | C8' | 122.0° | 119.4° |
| C3' | C4' | C5' | 118.7° | 119.8° |
| C3' | C4' | H4' | 120.6° | 120.1° |
| C3' | C8' | C7' | 117.9° | 119.4° |
| C3' | C8' | C9' | 121.1° | 119.3° |
| C4' | C5' | C6' | 120.3° | 120.9° |
| C5' | C4' | H4' | 120.6° | 120.1° |
| C4' | C5' | H5' | 119.9° | 119.6° |
| C5' | C6' | C7' | 120.6° | 120.9° |
| C6' | C5' | H5' | 119.8° | 119.5° |
| C6' | C7' | C8' | 120.3° | 119.6° |
| C6' | C7' | H7' | 119.9° | 120.2° |
| C7' | C8' | C9' | 121.1° | 121.3° |
| C8' | C7' | H7' | 119.9° | 120.2° |
| C8' | C9' | H9' | 120.5° | 120.1° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.4° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| H3 | C3 | H3A | 105.8° | 109.4° |
| H4 | C4 | H4A | 110.7° | 109.5° |
| H11' | C11' | H11A | 109.5° | 109.5° |
| H11' | C11' | H11B | 109.4° | 109.5° |
| H11A | C11' | H11B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | O1 | C3 | 179.7° | 180.0° |
| C1 | C2 | C3 | C4 | 167.0° | 180.0° |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.1° |
| C1 | C2 | C3 | H3 | 47.0° | 60.0° |
| C1 | C2 | C3 | H3A | 73.0° | 60.0° |
| O1 | C2 | C3 | C4 | 13.3° | 0.0° |
| O1 | C2 | C1 | H1 | 0.0° | 0.0° |
| O1 | C2 | C1 | H1A | 120.0° | 120.0° |
| O1 | C2 | C1 | H1B | 120.0° | 120.0° |
| O1 | C2 | C3 | H3 | 133.3° | 120.0° |
| O1 | C2 | C3 | H3A | 106.7° | 120.0° |
| C2 | C3 | C4 | H3 | 120.0° | 120.0° |
| C2 | C3 | C4 | H3A | 120.0° | 120.0° |
| C2 | C3 | C4 | C1' | 129.5° | 180.0° |
| C3 | C2 | C1 | H1 | 179.6° | 180.0° |
| C3 | C2 | C1 | H1A | 59.6° | 60.0° |
| C3 | C2 | C1 | H1B | 60.4° | 60.1° |
| C2 | C3 | H3 | H3A | 124.1° | 120.0° |
| C2 | C3 | C4 | H4 | 110.5° | 60.0° |
| C2 | C3 | C4 | H4A | 9.5° | 60.0° |
| C3 | C4 | C1' | H4 | 120.0° | 120.0° |
| C3 | C4 | C1' | H4A | 120.0° | 120.0° |
| C3 | C4 | C1' | C10' | 1.1° | 90.0° |
| C3 | C4 | C1' | C2' | 177.9° | 90.1° |
| C4 | C3 | H3 | H3A | 124.0° | 120.0° |
| C3 | C4 | H4 | H4A | 118.3° | 120.0° |
| C4 | C1' | C10' | C2' | 178.9° | 179.9° |
| C4 | C1' | C10' | C9' | 179.6° | 180.0° |
| C4 | C1' | C2' | C3' | 179.2° | 180.0° |
| C1' | C4 | C3 | H3 | 9.5° | 60.0° |
| C1' | C4 | C3 | H3A | 110.5° | 60.0° |
| C1' | C4 | H4 | H4A | 118.4° | 120.1° |
| C4 | C1' | C10' | H10' | 0.4° | 0.3° |
| C4 | C1' | C2' | H2' | 0.8° | 0.1° |
| C1' | C10' | C9' | H10' | 180.0° | 179.7° |
| C10' | C1' | C2' | C3' | 0.3° | 0.1° |
| C1' | C10' | C9' | C8' | 1.1° | 0.0° |
| C10' | C1' | C4 | H4 | 121.1° | 29.9° |
| C10' | C1' | C4 | H4A | 118.9° | 150.0° |
| C10' | C1' | C2' | H2' | 179.7° | 180.0° |
| C1' | C10' | C9' | H9' | 178.9° | 180.0° |
| C9' | C10' | C1' | C2' | 0.7° | 0.1° |
| C10' | C9' | C8' | C3' | 1.2° | 0.0° |
| C10' | C9' | C8' | C7' | 179.7° | 180.0° |
| C10' | C9' | C8' | H9' | 180.0° | 180.0° |
| C1' | C2' | C3' | H2' | 180.0° | 179.9° |
| C1' | C2' | C3' | C4' | 179.3° | 179.9° |
| C1' | C2' | C3' | C8' | 0.3° | 0.0° |
| C2' | C1' | C4 | H4 | 57.9° | 150.0° |
| C2' | C1' | C4 | H4A | 62.1° | 29.9° |
| C2' | C1' | C10' | H10' | 179.3° | 179.8° |
| C11' | O2' | C6' | C5' | 87.2° | 0.0° |
| C11' | O2' | C6' | C7' | 89.2° | 180.0° |
| O2' | C11' | H11' | H11A | 120.0° | 120.0° |
| O2' | C11' | H11' | H11B | 120.0° | 120.0° |
| O2' | C11' | H11A | H11B | 120.0° | 120.0° |
| C2' | C3' | C4' | C8' | 179.6° | 180.0° |
| C2' | C3' | C4' | C5' | 179.2° | 180.0° |
| C2' | C3' | C8' | C7' | 179.9° | 180.0° |
| C2' | C3' | C8' | C9' | 0.8° | 0.0° |
| C2' | C3' | C4' | H4' | 0.8° | 0.1° |
| O2' | C6' | C5' | C4' | 179.8° | 180.0° |
| O2' | C6' | C5' | C7' | 176.4° | 180.0° |
| O2' | C6' | C7' | C8' | 179.3° | 180.0° |
| C6' | O2' | C11' | H11' | 180.0° | 180.0° |
| C6' | O2' | C11' | H11A | 60.0° | 60.0° |
| C6' | O2' | C11' | H11B | 60.0° | 60.0° |
| O2' | C6' | C5' | H5' | 0.2° | 0.0° |
| O2' | C6' | C7' | H7' | 0.7° | 0.0° |
| C3' | C4' | C5' | H4' | 180.0° | 179.9° |
| C3' | C4' | C5' | C6' | 2.9° | 0.0° |
| C4' | C3' | C8' | C7' | 0.3° | 0.0° |
| C4' | C3' | C8' | C9' | 178.8° | 180.0° |
| C4' | C3' | C2' | H2' | 0.7° | 0.0° |
| C3' | C4' | C5' | H5' | 177.1° | 179.9° |
| C8' | C3' | C4' | C5' | 1.2° | 0.0° |
| C3' | C8' | C7' | C6' | 1.1° | 0.0° |
| C3' | C8' | C7' | C9' | 179.1° | 180.0° |
| C8' | C3' | C2' | H2' | 179.6° | 180.0° |
| C8' | C3' | C4' | H4' | 178.8° | 180.0° |
| C3' | C8' | C7' | H7' | 178.9° | 180.0° |
| C3' | C8' | C9' | H9' | 178.8° | 180.0° |
| C4' | C5' | C6' | H5' | 180.0° | 179.9° |
| C4' | C5' | C6' | C7' | 3.8° | 0.0° |
| C5' | C6' | C7' | C8' | 2.9° | 0.0° |
| C6' | C5' | C4' | H4' | 177.1° | 180.0° |
| C5' | C6' | C7' | H7' | 177.1° | 180.0° |
| C6' | C7' | C8' | H7' | 180.0° | 180.0° |
| C6' | C7' | C8' | C9' | 178.0° | 180.0° |
| C7' | C6' | C5' | H5' | 176.2° | 179.9° |
| C7' | C8' | C9' | H9' | 0.3° | 0.0° |
| C8' | C9' | C10' | H10' | 178.9° | 179.7° |
| C9' | C8' | C7' | H7' | 2.0° | 0.0° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H3 | C3 | C4 | H4 | 129.5° | 180.0° |
| H3 | C3 | C4 | H4A | 110.6° | 60.0° |
| H3A | C3 | C4 | H4 | 9.5° | 60.0° |
| H3A | C3 | C4 | H4A | 129.5° | 180.0° |
| H10' | C10' | C9' | H9' | 1.1° | 0.3° |
| H11' | C11' | H11A | H11B | 120.0° | 120.0° |
| H4' | C4' | C5' | H5' | 2.9° | 0.0° |
