040
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.50Å | |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C01 | H01A | sing | 1.09Å | 1.10Å | |
| C01 | H01B | sing | 1.09Å | 1.10Å | |
| C02 | C15 | doub | 1.38Å | 1.49Å | Aromatic |
| C02 | C03 | sing | 1.40Å | 1.48Å | Aromatic |
| C04 | C03 | sing | 1.47Å | 1.47Å | |
| C03 | C12 | doub | 1.40Å | 1.54Å | Aromatic |
| O05 | C04 | doub | 1.21Å | 1.45Å | |
| C04 | C06 | sing | 1.51Å | 1.27Å | |
| C07 | C06 | sing | 1.51Å | 1.41Å | |
| C06 | H06 | sing | 1.09Å | 1.10Å | |
| C06 | H06A | sing | 1.09Å | 1.10Å | |
| O11 | C07 | doub | 1.21Å | 1.30Å | |
| C07 | C08 | sing | 1.49Å | 1.42Å | |
| O09 | C08 | doub | 1.21Å | 1.47Å | |
| C08 | O10 | sing | 1.35Å | 1.34Å | |
| O10 | HO10 | sing | 0.97Å | 0.95Å | |
| C12 | C13 | sing | 1.38Å | 1.46Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | C13 | doub | 1.38Å | 1.51Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | C14 | sing | 1.38Å | 1.46Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | H01 | 109.5° | 109.5° |
| C02 | C01 | H01A | 109.5° | 109.5° |
| C02 | C01 | H01B | 109.5° | 109.5° |
| C01 | C02 | C15 | 114.8° | 120.0° |
| C01 | C02 | C03 | 130.7° | 120.1° |
| H01 | C01 | H01A | 109.5° | 109.5° |
| H01 | C01 | H01B | 109.5° | 109.4° |
| H01A | C01 | H01B | 109.5° | 109.5° |
| C15 | C02 | C03 | 114.4° | 119.9° |
| C02 | C15 | C14 | 124.8° | 120.2° |
| C02 | C15 | H15 | 117.6° | 120.0° |
| C02 | C03 | C04 | 119.1° | 120.2° |
| C02 | C03 | C12 | 123.8° | 119.6° |
| C04 | C03 | C12 | 117.1° | 120.2° |
| C03 | C04 | O05 | 111.1° | 120.0° |
| C03 | C04 | C06 | 121.2° | 120.0° |
| C03 | C12 | C13 | 117.7° | 119.8° |
| C03 | C12 | H12 | 121.1° | 120.0° |
| O05 | C04 | C06 | 127.6° | 120.0° |
| C04 | C06 | C07 | 121.5° | 109.5° |
| C04 | C06 | H06 | 105.7° | 109.5° |
| C04 | C06 | H06A | 105.7° | 109.5° |
| C07 | C06 | H06 | 105.7° | 109.4° |
| C07 | C06 | H06A | 105.6° | 109.5° |
| C06 | C07 | O11 | 134.2° | 120.0° |
| C06 | C07 | C08 | 110.0° | 120.1° |
| H06 | C06 | H06A | 113.0° | 109.4° |
| O11 | C07 | C08 | 108.3° | 120.0° |
| C07 | C08 | O09 | 116.2° | 119.9° |
| C07 | C08 | O10 | 136.1° | 120.1° |
| O09 | C08 | O10 | 102.7° | 120.0° |
| C08 | O10 | HO10 | 109.5° | 117.0° |
| C13 | C12 | H12 | 121.1° | 120.1° |
| C12 | C13 | C14 | 120.4° | 120.2° |
| C12 | C13 | H13 | 119.8° | 119.9° |
| C14 | C13 | H13 | 119.8° | 119.9° |
| C13 | C14 | C15 | 118.8° | 120.3° |
| C13 | C14 | H14 | 120.6° | 119.8° |
| C15 | C14 | H14 | 120.6° | 119.8° |
| C14 | C15 | H15 | 117.6° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | H01 | H01A | 120.0° | 120.0° |
| C02 | C01 | H01 | H01B | 120.0° | 120.0° |
| C02 | C01 | H01A | H01B | 120.0° | 120.0° |
| C01 | C02 | C15 | C03 | 178.2° | 179.7° |
| C01 | C02 | C03 | C04 | 0.5° | 0.0° |
| C01 | C02 | C03 | C12 | 178.4° | 180.0° |
| C01 | C02 | C15 | C14 | 178.8° | 179.8° |
| C01 | C02 | C15 | H15 | 1.2° | 0.0° |
| H01 | C01 | H01A | H01B | 120.0° | 120.0° |
| H01 | C01 | C02 | C15 | 90.7° | 96.6° |
| H01 | C01 | C02 | C03 | 91.4° | 83.1° |
| H01A | C01 | C02 | C15 | 149.3° | 143.4° |
| H01A | C01 | C02 | C03 | 28.6° | 36.9° |
| H01B | C01 | C02 | C15 | 29.2° | 23.4° |
| H01B | C01 | C02 | C03 | 148.6° | 156.9° |
| C15 | C02 | C03 | C04 | 177.4° | 179.7° |
| C15 | C02 | C03 | C12 | 0.6° | 0.3° |
| C02 | C15 | C14 | C13 | 1.4° | 0.6° |
| C02 | C15 | C14 | H15 | 180.0° | 179.7° |
| C02 | C15 | C14 | H14 | 178.6° | 179.7° |
| C02 | C03 | C04 | C12 | 178.1° | 180.0° |
| C02 | C03 | C04 | O05 | 52.3° | 6.0° |
| C02 | C03 | C04 | C06 | 130.4° | 174.0° |
| C02 | C03 | C12 | C13 | 1.5° | 0.0° |
| C02 | C03 | C12 | H12 | 178.5° | 180.0° |
| C03 | C02 | C15 | C14 | 0.5° | 0.5° |
| C03 | C02 | C15 | H15 | 179.5° | 179.8° |
| C03 | C04 | O05 | C06 | 177.1° | 180.0° |
| C03 | C04 | C06 | C07 | 177.9° | 180.0° |
| C03 | C04 | C06 | H06 | 62.1° | 60.0° |
| C03 | C04 | C06 | H06A | 57.9° | 60.0° |
| C04 | C03 | C12 | C13 | 176.5° | 180.0° |
| C04 | C03 | C12 | H12 | 3.5° | 0.0° |
| C12 | C03 | C04 | O05 | 125.8° | 174.0° |
| C12 | C03 | C04 | C06 | 51.5° | 6.0° |
| C03 | C12 | C13 | H12 | 180.0° | 180.0° |
| C03 | C12 | C13 | C14 | 2.3° | 0.0° |
| C03 | C12 | C13 | H13 | 177.7° | 180.0° |
| O05 | C04 | C06 | C07 | 1.1° | 0.0° |
| O05 | C04 | C06 | H06 | 121.1° | 120.0° |
| O05 | C04 | C06 | H06A | 118.9° | 120.0° |
| C04 | C06 | C07 | H06 | 120.0° | 120.1° |
| C04 | C06 | C07 | H06A | 120.0° | 120.0° |
| C04 | C06 | H06 | H06A | 115.1° | 120.0° |
| C04 | C06 | C07 | O11 | 0.4° | 0.0° |
| C04 | C06 | C07 | C08 | 144.7° | 180.0° |
| C07 | C06 | H06 | H06A | 115.0° | 120.0° |
| C06 | C07 | O11 | C08 | 145.5° | 180.0° |
| C06 | C07 | C08 | O09 | 123.2° | 0.0° |
| C06 | C07 | C08 | O10 | 26.5° | 180.0° |
| H06 | C06 | C07 | O11 | 119.7° | 120.0° |
| H06 | C06 | C07 | C08 | 95.3° | 60.0° |
| H06A | C06 | C07 | O11 | 120.4° | 120.0° |
| H06A | C06 | C07 | C08 | 24.7° | 60.0° |
| O11 | C07 | C08 | O09 | 31.3° | 180.0° |
| O11 | C07 | C08 | O10 | 179.1° | 0.0° |
| C07 | C08 | O09 | O10 | 159.0° | 179.9° |
| C07 | C08 | O10 | HO10 | 152.3° | 180.0° |
| O09 | C08 | O10 | HO10 | 0.0° | 0.1° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 2.3° | 0.3° |
| C12 | C13 | C14 | H14 | 177.7° | 180.0° |
| H12 | C12 | C13 | C14 | 177.7° | 180.0° |
| H12 | C12 | C13 | H13 | 2.3° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.7° |
| C13 | C14 | C15 | H15 | 178.6° | 179.7° |
| H13 | C13 | C14 | C15 | 177.7° | 179.7° |
| H13 | C13 | C14 | H14 | 2.3° | 0.0° |
| H14 | C14 | C15 | H15 | 1.4° | 0.0° |
