2D2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O14 | C11 | doub | 1.22Å | 1.34Å | |
| C11 | O15 | sing | 1.35Å | 1.21Å | |
| C11 | C7 | sing | 1.47Å | 1.46Å | |
| C3 | C7 | sing | 1.47Å | 1.46Å | Aromatic |
| C3 | C1 | doub | 1.35Å | 1.33Å | Aromatic |
| C6 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C2 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.37Å | 1.33Å | Aromatic |
| C1 | C2 | sing | 1.48Å | 1.51Å | |
| C1 | O4 | sing | 1.35Å | 1.34Å | Aromatic |
| C2 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C13 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | O4 | sing | 1.34Å | 1.33Å | Aromatic |
| C8 | C12 | sing | 1.51Å | 1.50Å | |
| C5 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| O15 | H10 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O14 | C11 | O15 | 121.9° | 120.0° |
| O14 | C11 | C7 | 119.8° | 120.0° |
| O15 | C11 | C7 | 118.3° | 120.0° |
| C11 | O15 | H10 | 109.5° | 117.0° |
| C11 | C7 | C3 | 125.0° | 127.1° |
| C11 | C7 | C8 | 131.5° | 127.2° |
| C7 | C3 | C1 | 103.2° | 105.9° |
| C3 | C7 | C8 | 103.4° | 105.7° |
| C7 | C3 | H1 | 128.4° | 127.0° |
| C3 | C1 | C2 | 124.3° | 125.6° |
| C3 | C1 | O4 | 115.7° | 108.9° |
| C1 | C3 | H1 | 128.4° | 127.1° |
| C10 | C6 | C2 | 120.1° | 119.8° |
| C6 | C10 | C13 | 119.9° | 120.1° |
| C10 | C6 | H3 | 120.0° | 120.1° |
| C6 | C10 | H5 | 120.1° | 120.0° |
| C6 | C2 | C1 | 122.4° | 120.1° |
| C6 | C2 | C5 | 119.5° | 119.8° |
| C2 | C6 | H3 | 119.9° | 120.1° |
| C10 | C13 | C9 | 120.1° | 120.3° |
| C13 | C10 | H5 | 120.1° | 119.9° |
| C10 | C13 | H9 | 119.9° | 119.8° |
| C7 | C8 | O4 | 115.9° | 108.7° |
| C7 | C8 | C12 | 128.2° | 125.6° |
| C2 | C1 | O4 | 119.8° | 125.5° |
| C1 | C2 | C5 | 117.9° | 120.1° |
| C1 | O4 | C8 | 101.7° | 110.9° |
| C2 | C5 | C9 | 120.4° | 119.8° |
| C2 | C5 | H2 | 119.8° | 120.1° |
| C13 | C9 | C5 | 119.9° | 120.1° |
| C13 | C9 | H4 | 120.1° | 120.0° |
| C9 | C13 | H9 | 119.9° | 119.9° |
| O4 | C8 | C12 | 115.9° | 125.7° |
| C8 | C12 | H6 | 109.5° | 109.5° |
| C8 | C12 | H7 | 109.5° | 109.4° |
| C8 | C12 | H8 | 109.5° | 109.5° |
| C9 | C5 | H2 | 119.8° | 120.0° |
| C5 | C9 | H4 | 120.1° | 119.9° |
| H6 | C12 | H7 | 109.5° | 109.4° |
| H6 | C12 | H8 | 109.5° | 109.5° |
| H7 | C12 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O14 | C11 | O15 | C7 | 177.7° | 179.9° |
| O14 | C11 | C7 | C3 | 10.8° | 179.9° |
| O14 | C11 | C7 | C8 | 164.6° | 0.2° |
| O14 | C11 | O15 | H10 | 0.0° | 0.1° |
| O15 | C11 | C7 | C3 | 171.5° | 0.0° |
| O15 | C11 | C7 | C8 | 13.1° | 179.8° |
| C11 | C7 | C3 | C8 | 176.4° | 179.9° |
| C11 | C7 | C3 | C1 | 178.6° | 180.0° |
| C11 | C7 | C8 | O4 | 176.5° | 179.8° |
| C11 | C7 | C8 | C12 | 0.3° | 0.1° |
| C11 | C7 | C3 | H1 | 1.5° | 0.0° |
| C7 | C11 | O15 | H10 | 177.7° | 180.0° |
| C7 | C3 | C1 | H1 | 180.0° | 179.9° |
| C7 | C3 | C1 | C2 | 178.9° | 180.0° |
| C7 | C3 | C1 | O4 | 3.5° | 0.3° |
| C3 | C7 | C8 | O4 | 0.4° | 0.0° |
| C3 | C7 | C8 | C12 | 176.4° | 180.0° |
| C3 | C1 | C2 | C6 | 6.4° | 0.0° |
| C1 | C3 | C7 | C8 | 2.2° | 0.2° |
| C3 | C1 | C2 | O4 | 175.3° | 179.7° |
| C3 | C1 | C2 | C5 | 168.3° | 179.8° |
| C3 | C1 | O4 | C8 | 3.2° | 0.3° |
| C10 | C6 | C2 | H3 | 180.0° | 180.0° |
| C6 | C10 | C13 | H5 | 180.0° | 180.0° |
| C10 | C6 | C2 | C1 | 176.5° | 180.0° |
| C10 | C6 | C2 | C5 | 1.9° | 0.2° |
| C6 | C10 | C13 | C9 | 0.7° | 0.3° |
| C6 | C10 | C13 | H9 | 179.3° | 180.0° |
| C2 | C6 | C10 | C13 | 1.0° | 0.0° |
| C6 | C2 | C1 | C5 | 174.7° | 179.8° |
| C6 | C2 | C1 | O4 | 178.4° | 179.7° |
| C6 | C2 | C5 | C9 | 1.0° | 0.2° |
| C6 | C2 | C5 | H2 | 179.0° | 179.7° |
| C2 | C6 | C10 | H5 | 179.0° | 180.0° |
| C10 | C13 | C9 | H9 | 180.0° | 179.7° |
| C10 | C13 | C9 | C5 | 1.5° | 0.3° |
| C13 | C10 | C6 | H3 | 179.0° | 180.0° |
| C10 | C13 | C9 | H4 | 178.5° | 179.7° |
| C7 | C8 | O4 | C1 | 1.6° | 0.2° |
| C7 | C8 | O4 | C12 | 177.2° | 180.0° |
| C8 | C7 | C3 | H1 | 177.9° | 179.9° |
| C7 | C8 | C12 | H6 | 176.8° | 90.0° |
| C7 | C8 | C12 | H7 | 56.8° | 150.1° |
| C7 | C8 | C12 | H8 | 63.2° | 30.0° |
| C2 | C1 | O4 | C8 | 178.9° | 180.0° |
| C1 | C2 | C5 | C9 | 175.9° | 180.0° |
| C2 | C1 | C3 | H1 | 1.1° | 0.1° |
| C1 | C2 | C5 | H2 | 4.2° | 0.0° |
| C1 | C2 | C6 | H3 | 3.5° | 0.0° |
| O4 | C1 | C2 | C5 | 6.9° | 0.1° |
| C1 | O4 | C8 | C12 | 178.8° | 179.8° |
| O4 | C1 | C3 | H1 | 176.5° | 179.8° |
| C2 | C5 | C9 | C13 | 0.7° | 0.1° |
| C2 | C5 | C9 | H2 | 180.0° | 179.9° |
| C5 | C2 | C6 | H3 | 178.1° | 179.7° |
| C2 | C5 | C9 | H4 | 179.3° | 180.0° |
| C13 | C9 | C5 | H4 | 180.0° | 179.9° |
| C13 | C9 | C5 | H2 | 179.3° | 180.0° |
| C9 | C13 | C10 | H5 | 179.3° | 179.7° |
| O4 | C8 | C12 | H6 | 0.0° | 90.0° |
| O4 | C8 | C12 | H7 | 120.0° | 30.0° |
| O4 | C8 | C12 | H8 | 120.0° | 150.0° |
| C8 | C12 | H6 | H7 | 120.0° | 120.0° |
| C8 | C12 | H6 | H8 | 120.0° | 120.0° |
| C8 | C12 | H7 | H8 | 120.0° | 120.0° |
| C5 | C9 | C13 | H9 | 178.5° | 180.0° |
| H2 | C5 | C9 | H4 | 0.7° | 0.0° |
| H3 | C6 | C10 | H5 | 1.0° | 0.0° |
| H4 | C9 | C13 | H9 | 1.5° | 0.0° |
| H5 | C10 | C13 | H9 | 0.7° | 0.0° |
| H6 | C12 | H7 | H8 | 120.0° | 120.0° |
