C00
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C8 | sing | 1.41Å | 1.40Å | Aromatic |
| C6 | C21 | sing | 1.48Å | 1.40Å | |
| C6 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | C15 | sing | 1.48Å | 1.48Å | |
| C8 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C10 | sing | 1.51Å | 1.51Å | |
| C15 | N19 | sing | 1.35Å | 1.34Å | |
| C15 | O17 | doub | 1.21Å | 1.28Å | |
| C26 | C28 | doub | 1.38Å | 1.41Å | Aromatic |
| C26 | C36 | sing | 1.39Å | 1.40Å | Aromatic |
| C26 | N19 | sing | 1.40Å | 1.35Å | |
| C28 | C30 | sing | 1.39Å | 1.40Å | Aromatic |
| C30 | C32 | doub | 1.39Å | 1.37Å | Aromatic |
| C30 | C45 | sing | 1.48Å | 1.49Å | Aromatic |
| C32 | C34 | sing | 1.38Å | 1.38Å | Aromatic |
| C34 | C36 | doub | 1.39Å | 1.38Å | Aromatic |
| C36 | O39 | sing | 1.36Å | 1.36Å | |
| C41 | C46 | doub | 1.38Å | 1.39Å | Aromatic |
| C41 | C42 | sing | 1.38Å | 1.39Å | Aromatic |
| O23 | C21 | doub | 1.21Å | 1.29Å | |
| C21 | N19 | sing | 1.35Å | 1.34Å | |
| C45 | C46 | sing | 1.39Å | 1.40Å | Aromatic |
| C45 | C44 | doub | 1.39Å | 1.40Å | Aromatic |
| C44 | C43 | sing | 1.38Å | 1.40Å | Aromatic |
| C43 | C42 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| C41 | H41 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| O39 | HO39 | sing | 0.97Å | 0.95Å | |
| C46 | H46 | sing | 1.08Å | 1.08Å | |
| C44 | H44 | sing | 1.08Å | 1.08Å | |
| C43 | H43 | sing | 1.08Å | 1.08Å | |
| C42 | H42 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C10 | 120.6° | 120.5° |
| C1 | C2 | C4 | 121.4° | 120.5° |
| C2 | C1 | H1 | 119.7° | 119.8° |
| C1 | C2 | H2 | 119.3° | 119.8° |
| C1 | C10 | C8 | 118.3° | 119.7° |
| C1 | C10 | C13 | 119.1° | 120.2° |
| C10 | C1 | H1 | 119.7° | 119.7° |
| C2 | C4 | C6 | 118.1° | 119.7° |
| C4 | C2 | H2 | 119.4° | 119.8° |
| C2 | C4 | H4 | 121.0° | 120.1° |
| C8 | C6 | C21 | 107.8° | 105.9° |
| C8 | C6 | C4 | 121.0° | 119.8° |
| C6 | C8 | C15 | 102.8° | 105.9° |
| C6 | C8 | C10 | 120.6° | 119.8° |
| C21 | C6 | C4 | 131.2° | 134.3° |
| C6 | C21 | O23 | 122.6° | 125.7° |
| C6 | C21 | N19 | 111.8° | 108.6° |
| C6 | C4 | H4 | 120.9° | 120.2° |
| C15 | C8 | C10 | 136.6° | 134.3° |
| C8 | C15 | N19 | 110.8° | 108.6° |
| C8 | C15 | O17 | 122.4° | 125.8° |
| C8 | C10 | C13 | 122.7° | 120.2° |
| C10 | C13 | H13 | 109.5° | 109.5° |
| C10 | C13 | H13A | 109.4° | 109.4° |
| C10 | C13 | H13B | 109.4° | 109.5° |
| N19 | C15 | O17 | 126.8° | 125.7° |
| C15 | N19 | C26 | 126.6° | 124.5° |
| C15 | N19 | C21 | 106.8° | 111.1° |
| C28 | C26 | C36 | 114.3° | 120.0° |
| C28 | C26 | N19 | 122.7° | 120.1° |
| C26 | C28 | C30 | 123.7° | 119.9° |
| C26 | C28 | H28 | 118.1° | 120.0° |
| C36 | C26 | N19 | 123.0° | 120.0° |
| C26 | C36 | C34 | 122.6° | 120.1° |
| C26 | C36 | O39 | 122.6° | 120.0° |
| C26 | N19 | C21 | 126.5° | 124.5° |
| C28 | C30 | C32 | 118.6° | 119.9° |
| C28 | C30 | C45 | 125.3° | 120.0° |
| C30 | C28 | H28 | 118.2° | 120.1° |
| C32 | C30 | C45 | 116.1° | 120.0° |
| C30 | C32 | C34 | 119.8° | 120.0° |
| C30 | C32 | H32 | 120.1° | 120.0° |
| C30 | C45 | C46 | 119.1° | 120.1° |
| C30 | C45 | C44 | 121.3° | 120.1° |
| C32 | C34 | C36 | 121.0° | 120.1° |
| C34 | C32 | H32 | 120.1° | 120.0° |
| C32 | C34 | H34 | 119.5° | 119.9° |
| C34 | C36 | O39 | 114.8° | 119.9° |
| C36 | C34 | H34 | 119.5° | 120.0° |
| C36 | O39 | HO39 | 109.5° | 113.9° |
| C46 | C41 | C42 | 119.5° | 120.1° |
| C41 | C46 | C45 | 120.7° | 119.9° |
| C46 | C41 | H41 | 120.3° | 120.0° |
| C41 | C46 | H46 | 119.6° | 120.1° |
| C41 | C42 | C43 | 120.1° | 120.3° |
| C42 | C41 | H41 | 120.3° | 119.9° |
| C41 | C42 | H42 | 119.9° | 119.9° |
| O23 | C21 | N19 | 125.6° | 125.7° |
| C46 | C45 | C44 | 119.5° | 119.7° |
| C45 | C46 | H46 | 119.6° | 120.0° |
| C45 | C44 | C43 | 119.7° | 119.9° |
| C45 | C44 | H44 | 120.1° | 120.1° |
| C44 | C43 | C42 | 120.4° | 120.1° |
| C43 | C44 | H44 | 120.1° | 120.0° |
| C44 | C43 | H43 | 119.8° | 120.0° |
| C42 | C43 | H43 | 119.8° | 120.0° |
| C43 | C42 | H42 | 119.9° | 119.8° |
| H13 | C13 | H13A | 109.5° | 109.5° |
| H13 | C13 | H13B | 109.5° | 109.5° |
| H13A | C13 | H13B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C10 | H1 | 180.0° | 179.8° |
| C1 | C2 | C4 | H2 | 180.0° | 179.9° |
| C1 | C2 | C4 | C6 | 1.5° | 0.1° |
| C2 | C1 | C10 | C8 | 1.0° | 0.1° |
| C2 | C1 | C10 | C13 | 179.4° | 180.0° |
| C1 | C2 | C4 | H4 | 178.5° | 180.0° |
| C10 | C1 | C2 | C4 | 1.6° | 0.1° |
| C1 | C10 | C8 | C6 | 0.3° | 0.1° |
| C1 | C10 | C8 | C15 | 179.7° | 180.0° |
| C1 | C10 | C8 | C13 | 179.6° | 180.0° |
| C10 | C1 | C2 | H2 | 178.4° | 180.0° |
| C1 | C10 | C13 | H13 | 63.1° | 90.0° |
| C1 | C10 | C13 | H13A | 176.9° | 150.0° |
| C1 | C10 | C13 | H13B | 56.9° | 30.0° |
| C2 | C4 | C6 | C8 | 0.8° | 0.1° |
| C2 | C4 | C6 | C21 | 179.6° | 179.9° |
| C2 | C4 | C6 | H4 | 180.0° | 179.9° |
| C4 | C2 | C1 | H1 | 178.3° | 179.8° |
| C8 | C6 | C21 | C4 | 179.7° | 179.9° |
| C6 | C8 | C15 | C10 | 180.0° | 180.0° |
| C6 | C8 | C10 | C13 | 179.9° | 180.0° |
| C6 | C8 | C15 | N19 | 0.7° | 0.0° |
| C6 | C8 | C15 | O17 | 180.0° | 180.0° |
| C8 | C6 | C21 | O23 | 179.6° | 180.0° |
| C8 | C6 | C21 | N19 | 0.8° | 0.1° |
| C8 | C6 | C4 | H4 | 179.2° | 180.0° |
| C21 | C6 | C8 | C15 | 0.0° | 0.0° |
| C21 | C6 | C8 | C10 | 179.9° | 180.0° |
| C6 | C21 | N19 | C15 | 1.2° | 0.1° |
| C6 | C21 | N19 | C26 | 178.6° | 179.9° |
| C6 | C21 | O23 | N19 | 178.7° | 179.9° |
| C21 | C6 | C4 | H4 | 0.4° | 0.1° |
| C4 | C6 | C8 | C15 | 179.8° | 180.0° |
| C4 | C6 | C8 | C10 | 0.2° | 0.1° |
| C4 | C6 | C21 | O23 | 0.7° | 0.1° |
| C4 | C6 | C21 | N19 | 179.6° | 180.0° |
| C6 | C4 | C2 | H2 | 178.5° | 180.0° |
| C15 | C8 | C10 | C13 | 0.0° | 0.0° |
| C8 | C15 | N19 | O17 | 179.3° | 180.0° |
| C8 | C15 | N19 | C26 | 178.5° | 179.9° |
| C8 | C15 | N19 | C21 | 1.1° | 0.0° |
| C10 | C8 | C15 | N19 | 179.4° | 180.0° |
| C10 | C8 | C15 | O17 | 0.0° | 0.0° |
| C8 | C10 | C1 | H1 | 179.0° | 179.8° |
| C8 | C10 | C13 | H13 | 116.5° | 90.0° |
| C8 | C10 | C13 | H13A | 3.5° | 30.0° |
| C8 | C10 | C13 | H13B | 123.5° | 150.0° |
| C13 | C10 | C1 | H1 | 0.7° | 0.2° |
| C10 | C13 | H13 | H13A | 120.0° | 120.0° |
| C10 | C13 | H13 | H13B | 120.0° | 120.0° |
| C10 | C13 | H13A | H13B | 120.0° | 120.0° |
| C15 | N19 | C26 | C28 | 175.4° | 90.1° |
| C15 | N19 | C26 | C36 | 2.9° | 90.3° |
| C15 | N19 | C26 | C21 | 176.9° | 180.0° |
| C15 | N19 | C21 | O23 | 180.0° | 180.0° |
| O17 | C15 | N19 | C26 | 2.2° | 0.1° |
| O17 | C15 | N19 | C21 | 179.6° | 180.0° |
| C28 | C26 | C36 | N19 | 178.4° | 179.6° |
| C26 | C28 | C30 | H28 | 180.0° | 179.8° |
| C26 | C28 | C30 | C32 | 0.2° | 0.1° |
| C26 | C28 | C30 | C45 | 179.0° | 179.9° |
| C28 | C26 | C36 | C34 | 0.5° | 0.1° |
| C28 | C26 | C36 | O39 | 179.7° | 179.9° |
| C28 | C26 | N19 | C21 | 1.5° | 89.9° |
| C36 | C26 | C28 | C30 | 0.4° | 0.1° |
| C26 | C36 | C34 | C32 | 0.1° | 0.1° |
| C26 | C36 | C34 | O39 | 179.8° | 180.0° |
| C36 | C26 | N19 | C21 | 179.8° | 89.7° |
| C36 | C26 | C28 | H28 | 179.6° | 179.9° |
| C26 | C36 | C34 | H34 | 179.9° | 180.0° |
| C26 | C36 | O39 | HO39 | 61.2° | 90.0° |
| N19 | C26 | C28 | C30 | 178.8° | 179.7° |
| N19 | C26 | C36 | C34 | 178.9° | 179.7° |
| N19 | C26 | C36 | O39 | 1.3° | 0.3° |
| C26 | N19 | C21 | O23 | 2.6° | 0.0° |
| N19 | C26 | C28 | H28 | 1.2° | 0.4° |
| C28 | C30 | C32 | C45 | 178.9° | 180.0° |
| C28 | C30 | C32 | C34 | 0.6° | 0.1° |
| C28 | C30 | C45 | C46 | 146.6° | 180.0° |
| C28 | C30 | C45 | C44 | 35.9° | 0.0° |
| C28 | C30 | C32 | H32 | 179.4° | 180.0° |
| C30 | C32 | C34 | H32 | 180.0° | 179.9° |
| C30 | C32 | C34 | C36 | 0.5° | 0.1° |
| C32 | C30 | C45 | C46 | 34.5° | 0.0° |
| C32 | C30 | C45 | C44 | 143.0° | 180.0° |
| C32 | C30 | C28 | H28 | 179.9° | 179.9° |
| C30 | C32 | C34 | H34 | 179.6° | 180.0° |
| C45 | C30 | C32 | C34 | 179.5° | 179.9° |
| C30 | C45 | C46 | C41 | 178.9° | 180.0° |
| C30 | C45 | C46 | C44 | 177.6° | 180.0° |
| C30 | C45 | C44 | C43 | 178.9° | 180.0° |
| C45 | C30 | C28 | H28 | 1.0° | 0.1° |
| C45 | C30 | C32 | H32 | 0.5° | 0.0° |
| C30 | C45 | C46 | H46 | 1.1° | 0.0° |
| C30 | C45 | C44 | H44 | 1.1° | 0.1° |
| C32 | C34 | C36 | H34 | 180.0° | 179.9° |
| C32 | C34 | C36 | O39 | 179.9° | 180.0° |
| C36 | C34 | C32 | H32 | 179.5° | 180.0° |
| C34 | C36 | O39 | HO39 | 119.0° | 90.0° |
| O39 | C36 | C34 | H34 | 0.1° | 0.0° |
| C46 | C41 | C42 | H41 | 180.0° | 179.8° |
| C41 | C46 | C45 | H46 | 180.0° | 180.0° |
| C41 | C46 | C45 | C44 | 1.3° | 0.0° |
| C46 | C41 | C42 | C43 | 0.2° | 0.1° |
| C46 | C41 | C42 | H42 | 179.8° | 180.0° |
| C42 | C41 | C46 | C45 | 0.5° | 0.0° |
| C41 | C42 | C43 | C44 | 0.1° | 0.0° |
| C41 | C42 | C43 | H42 | 180.0° | 180.0° |
| C42 | C41 | C46 | H46 | 179.4° | 180.0° |
| C41 | C42 | C43 | H43 | 179.9° | 180.0° |
| C46 | C45 | C44 | C43 | 1.4° | 0.0° |
| C45 | C46 | C41 | H41 | 179.5° | 179.7° |
| C46 | C45 | C44 | H44 | 178.6° | 179.9° |
| C45 | C44 | C43 | H44 | 180.0° | 179.9° |
| C45 | C44 | C43 | C42 | 0.7° | 0.0° |
| C44 | C45 | C46 | H46 | 178.7° | 180.0° |
| C45 | C44 | C43 | H43 | 179.3° | 180.0° |
| C44 | C43 | C42 | H43 | 180.0° | 180.0° |
| C44 | C43 | C42 | H42 | 179.9° | 180.0° |
| C43 | C42 | C41 | H41 | 179.8° | 179.7° |
| C42 | C43 | C44 | H44 | 179.3° | 179.9° |
| H1 | C1 | C2 | H2 | 1.6° | 0.2° |
| H2 | C2 | C4 | H4 | 1.5° | 0.0° |
| H13 | C13 | H13A | H13B | 120.0° | 120.0° |
| H32 | C32 | C34 | H34 | 0.5° | 0.1° |
| H41 | C41 | C46 | H46 | 0.6° | 0.3° |
| H41 | C41 | C42 | H42 | 0.1° | 0.2° |
| H44 | C44 | C43 | H43 | 0.7° | 0.0° |
| H43 | C43 | C42 | H42 | 0.1° | 0.0° |
