DK0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | doub | 1.38Å | 1.48Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.46Å | Aromatic |
| C2 | C04 | sing | 1.53Å | 1.39Å | |
| C12 | C11 | doub | 1.38Å | 1.50Å | Aromatic |
| O1 | C04 | sing | 1.43Å | 1.45Å | |
| C16 | C11 | sing | 1.38Å | 1.33Å | Aromatic |
| C11 | C02 | sing | 1.51Å | 1.58Å | |
| C04 | C02 | sing | 1.53Å | 1.56Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H7 | sing | 1.09Å | 1.10Å | |
| C02 | H8 | sing | 1.09Å | 1.10Å | |
| C02 | H9 | sing | 1.09Å | 1.10Å | |
| C04 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| O1 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C14 | C15 | 121.1° | 120.0° |
| C14 | C13 | C12 | 119.9° | 120.0° |
| C13 | C14 | H1 | 119.5° | 120.0° |
| C14 | C13 | H3 | 120.0° | 120.0° |
| C14 | C15 | C16 | 117.0° | 120.0° |
| C15 | C14 | H1 | 119.5° | 120.0° |
| C14 | C15 | H2 | 121.5° | 120.0° |
| C13 | C12 | C11 | 118.9° | 120.0° |
| C12 | C13 | H3 | 120.0° | 120.0° |
| C13 | C12 | H4 | 120.5° | 120.0° |
| C15 | C16 | C11 | 124.8° | 120.0° |
| C16 | C15 | H2 | 121.5° | 120.0° |
| C15 | C16 | H11 | 117.6° | 120.0° |
| C2 | C04 | O1 | 110.1° | 109.5° |
| C2 | C04 | C02 | 112.8° | 109.5° |
| C04 | C2 | H5 | 109.5° | 109.4° |
| C04 | C2 | H6 | 109.5° | 109.5° |
| C04 | C2 | H7 | 109.5° | 109.5° |
| C2 | C04 | H10 | 105.7° | 109.5° |
| C12 | C11 | C16 | 118.1° | 120.0° |
| C12 | C11 | C02 | 124.0° | 120.1° |
| C11 | C12 | H4 | 120.5° | 120.0° |
| O1 | C04 | C02 | 118.0° | 109.5° |
| O1 | C04 | H10 | 105.0° | 109.5° |
| C04 | O1 | H12 | 109.5° | 114.0° |
| C16 | C11 | C02 | 117.7° | 120.0° |
| C11 | C16 | H11 | 117.6° | 120.0° |
| C11 | C02 | C04 | 116.3° | 109.5° |
| C11 | C02 | H8 | 107.7° | 109.5° |
| C11 | C02 | H9 | 107.8° | 109.4° |
| C04 | C02 | H8 | 107.7° | 109.5° |
| C04 | C02 | H9 | 107.7° | 109.4° |
| C02 | C04 | H10 | 103.9° | 109.4° |
| H5 | C2 | H6 | 109.5° | 109.5° |
| H5 | C2 | H7 | 109.4° | 109.5° |
| H6 | C2 | H7 | 109.5° | 109.5° |
| H8 | C02 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C14 | C15 | H1 | 180.0° | 179.7° |
| C14 | C13 | C12 | H3 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.5° | 0.0° |
| C14 | C13 | C12 | C11 | 4.6° | 0.0° |
| C13 | C14 | C15 | H2 | 179.5° | 179.9° |
| C14 | C13 | C12 | H4 | 175.4° | 180.0° |
| C15 | C14 | C13 | C12 | 1.6° | 0.0° |
| C14 | C15 | C16 | H2 | 180.0° | 179.9° |
| C14 | C15 | C16 | C11 | 0.7° | 0.0° |
| C15 | C14 | C13 | H3 | 178.3° | 180.0° |
| C14 | C15 | C16 | H11 | 179.3° | 180.0° |
| C13 | C12 | C11 | H4 | 180.0° | 180.0° |
| C13 | C12 | C11 | C16 | 5.6° | 0.0° |
| C13 | C12 | C11 | C02 | 179.3° | 180.0° |
| C12 | C13 | C14 | H1 | 178.3° | 179.7° |
| C15 | C16 | C11 | C12 | 3.7° | 0.0° |
| C15 | C16 | C11 | H11 | 180.0° | 180.0° |
| C15 | C16 | C11 | C02 | 179.1° | 180.0° |
| C16 | C15 | C14 | H1 | 179.5° | 179.7° |
| C2 | C04 | O1 | C02 | 131.5° | 120.0° |
| C2 | C04 | O1 | H10 | 113.4° | 120.0° |
| C2 | C04 | C02 | C11 | 69.8° | 175.0° |
| C2 | C04 | C02 | H10 | 114.0° | 120.0° |
| C04 | C2 | H5 | H6 | 120.0° | 120.0° |
| C04 | C2 | H5 | H7 | 120.0° | 120.0° |
| C04 | C2 | H6 | H7 | 120.0° | 120.0° |
| C2 | C04 | C02 | H8 | 169.2° | 55.0° |
| C2 | C04 | C02 | H9 | 51.2° | 65.0° |
| C2 | C04 | O1 | H12 | 180.0° | 60.0° |
| C12 | C11 | C16 | C02 | 175.4° | 180.0° |
| C12 | C11 | C02 | C04 | 104.1° | 89.9° |
| C11 | C12 | C13 | H3 | 175.4° | 180.0° |
| C12 | C11 | C02 | H8 | 134.9° | 150.0° |
| C12 | C11 | C02 | H9 | 16.9° | 30.0° |
| C12 | C11 | C16 | H11 | 176.3° | 180.0° |
| O1 | C04 | C02 | C11 | 60.4° | 64.9° |
| O1 | C04 | C02 | H10 | 115.7° | 120.0° |
| O1 | C04 | C2 | H5 | 180.0° | 60.0° |
| O1 | C04 | C2 | H6 | 60.0° | 180.0° |
| O1 | C04 | C2 | H7 | 60.0° | 60.0° |
| O1 | C04 | C02 | H8 | 60.6° | 175.0° |
| O1 | C04 | C02 | H9 | 178.6° | 55.0° |
| C16 | C11 | C02 | C04 | 80.9° | 90.1° |
| C11 | C16 | C15 | H2 | 179.3° | 179.9° |
| C16 | C11 | C12 | H4 | 174.4° | 180.0° |
| C16 | C11 | C02 | H8 | 40.1° | 30.0° |
| C16 | C11 | C02 | H9 | 158.2° | 150.0° |
| C11 | C02 | C04 | H8 | 121.0° | 120.1° |
| C11 | C02 | C04 | H9 | 121.0° | 120.0° |
| C02 | C11 | C12 | H4 | 0.7° | 0.0° |
| C11 | C02 | H8 | H9 | 116.9° | 120.0° |
| C11 | C02 | C04 | H10 | 176.1° | 55.1° |
| C02 | C11 | C16 | H11 | 0.9° | 0.0° |
| C02 | C04 | C2 | H5 | 45.9° | 180.0° |
| C02 | C04 | C2 | H6 | 74.1° | 60.0° |
| C02 | C04 | C2 | H7 | 165.8° | 60.0° |
| C04 | C02 | H8 | H9 | 116.9° | 119.9° |
| C02 | C04 | O1 | H12 | 48.5° | 180.0° |
| H1 | C14 | C15 | H2 | 0.4° | 0.4° |
| H1 | C14 | C13 | H3 | 1.7° | 0.3° |
| H2 | C15 | C16 | H11 | 0.7° | 0.1° |
| H3 | C13 | C12 | H4 | 4.6° | 0.0° |
| H5 | C2 | H6 | H7 | 119.9° | 120.0° |
| H5 | C2 | C04 | H10 | 67.1° | 60.0° |
| H6 | C2 | C04 | H10 | 172.9° | 59.9° |
| H7 | C2 | C04 | H10 | 52.9° | 180.0° |
| H8 | C02 | C04 | H10 | 55.1° | 65.0° |
| H9 | C02 | C04 | H10 | 62.9° | 175.0° |
| H10 | C04 | O1 | H12 | 66.7° | 60.0° |
