6B3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.41Å | Aromatic |
| C26 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C25 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C9 | sing | 1.48Å | 1.44Å | |
| C22 | C14 | doub | 1.41Å | 1.39Å | Aromatic |
| C9 | C12 | doub | 1.41Å | 1.38Å | Aromatic |
| C18 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.48Å | 1.50Å | |
| C12 | C23 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C28 | sing | 1.47Å | 1.49Å | |
| O35 | C28 | doub | 1.22Å | 1.19Å | |
| O29 | C13 | doub | 1.22Å | 1.21Å | |
| C13 | N12 | sing | 1.35Å | 1.34Å | |
| C28 | O30 | sing | 1.35Å | 1.33Å | |
| N12 | C2 | sing | 1.40Å | 1.38Å | |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| N9 | C4 | sing | 1.39Å | 1.34Å | |
| N9 | C17 | sing | 1.35Å | 1.39Å | |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| O9 | C17 | doub | 1.22Å | 1.28Å | |
| C17 | C16 | sing | 1.47Å | 1.42Å | |
| C5 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | C15 | sing | 1.47Å | 1.42Å | |
| C16 | C15 | doub | 1.41Å | 1.40Å | Aromatic |
| C16 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| C26 | H7 | sing | 1.08Å | 1.08Å | |
| C25 | H8 | sing | 1.08Å | 1.08Å | |
| C24 | H9 | sing | 1.08Å | 1.08Å | |
| C23 | H10 | sing | 1.08Å | 1.08Å | |
| N9 | H11 | sing | 0.97Å | 1.00Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| N12 | H15 | sing | 0.97Å | 1.00Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å | |
| O30 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C21 | C20 | C19 | 118.5° | 120.5° |
| C20 | C21 | C22 | 120.8° | 120.0° |
| C20 | C21 | H6 | 119.6° | 120.0° |
| C21 | C20 | H17 | 120.8° | 119.8° |
| C20 | C19 | C18 | 120.9° | 120.4° |
| C20 | C19 | H16 | 119.5° | 119.8° |
| C19 | C20 | H17 | 120.7° | 119.8° |
| C21 | C22 | C9 | 114.0° | 120.2° |
| C21 | C22 | C14 | 121.0° | 119.6° |
| C22 | C21 | H6 | 119.6° | 120.0° |
| C19 | C18 | C14 | 121.1° | 120.0° |
| C19 | C18 | H1 | 119.5° | 120.0° |
| C18 | C19 | H16 | 119.5° | 119.7° |
| C25 | C26 | C9 | 122.3° | 120.0° |
| C26 | C25 | C24 | 119.1° | 120.5° |
| C25 | C26 | H7 | 118.8° | 120.0° |
| C26 | C25 | H8 | 120.4° | 119.8° |
| C26 | C9 | C22 | 126.5° | 120.2° |
| C26 | C9 | C12 | 117.1° | 119.6° |
| C9 | C26 | H7 | 118.9° | 120.0° |
| C25 | C24 | C23 | 118.5° | 120.4° |
| C24 | C25 | H8 | 120.4° | 119.7° |
| C25 | C24 | H9 | 120.7° | 119.8° |
| C9 | C22 | C14 | 124.6° | 120.2° |
| C22 | C9 | C12 | 116.3° | 120.2° |
| C22 | C14 | C18 | 117.7° | 119.6° |
| C22 | C14 | C13 | 122.6° | 120.2° |
| C9 | C12 | C23 | 120.8° | 119.5° |
| C9 | C12 | C28 | 119.6° | 120.3° |
| C18 | C14 | C13 | 119.5° | 120.2° |
| C14 | C18 | H1 | 119.4° | 120.0° |
| C24 | C23 | C12 | 122.1° | 120.0° |
| C23 | C24 | H9 | 120.8° | 119.9° |
| C24 | C23 | H10 | 119.0° | 120.0° |
| C14 | C13 | O29 | 115.0° | 120.0° |
| C14 | C13 | N12 | 121.8° | 120.0° |
| C23 | C12 | C28 | 119.3° | 120.2° |
| C12 | C23 | H10 | 118.9° | 120.0° |
| C12 | C28 | O35 | 119.9° | 120.0° |
| C12 | C28 | O30 | 117.7° | 120.0° |
| O35 | C28 | O30 | 122.4° | 120.0° |
| O29 | C13 | N12 | 122.6° | 119.9° |
| C13 | N12 | C2 | 126.5° | 120.0° |
| C13 | N12 | H15 | 116.7° | 119.9° |
| C28 | O30 | H18 | 109.5° | 117.0° |
| N12 | C2 | C3 | 125.9° | 119.8° |
| N12 | C2 | C1 | 116.7° | 119.8° |
| C2 | N12 | H15 | 116.7° | 120.0° |
| C2 | C3 | C4 | 121.4° | 120.0° |
| C3 | C2 | C1 | 117.3° | 120.4° |
| C2 | C3 | H4 | 119.3° | 120.0° |
| C3 | C4 | N9 | 118.2° | 119.9° |
| C3 | C4 | C5 | 122.0° | 119.3° |
| C4 | C3 | H4 | 119.3° | 120.0° |
| C2 | C1 | C6 | 121.5° | 120.1° |
| C2 | C1 | H5 | 119.2° | 119.9° |
| C4 | N9 | C17 | 122.9° | 122.2° |
| N9 | C4 | C5 | 119.8° | 120.8° |
| C4 | N9 | H11 | 118.6° | 118.9° |
| N9 | C17 | O9 | 122.2° | 119.7° |
| N9 | C17 | C16 | 118.5° | 120.4° |
| C17 | N9 | H11 | 118.6° | 118.9° |
| C4 | C5 | C6 | 117.1° | 120.2° |
| C4 | C5 | C15 | 120.3° | 119.2° |
| C1 | C6 | C5 | 120.7° | 119.9° |
| C1 | C6 | H3 | 119.6° | 120.1° |
| C6 | C1 | H5 | 119.2° | 120.0° |
| O9 | C17 | C16 | 119.3° | 119.8° |
| C17 | C16 | C15 | 119.9° | 118.9° |
| C17 | C16 | C7 | 120.5° | 121.5° |
| C6 | C5 | C15 | 122.6° | 120.7° |
| C5 | C6 | H3 | 119.7° | 120.0° |
| C5 | C15 | C16 | 118.5° | 118.4° |
| C5 | C15 | C10 | 121.0° | 121.7° |
| C15 | C16 | C7 | 119.5° | 119.6° |
| C16 | C15 | C10 | 120.5° | 119.9° |
| C16 | C7 | C8 | 119.1° | 119.7° |
| C16 | C7 | H2 | 120.4° | 120.2° |
| C15 | C10 | C11 | 120.6° | 119.7° |
| C15 | C10 | H13 | 119.7° | 120.2° |
| C7 | C8 | C11 | 122.3° | 120.7° |
| C8 | C7 | H2 | 120.5° | 120.2° |
| C7 | C8 | H12 | 118.8° | 119.7° |
| C10 | C11 | C8 | 117.7° | 120.5° |
| C11 | C10 | H13 | 119.7° | 120.1° |
| C10 | C11 | H14 | 121.1° | 119.7° |
| C11 | C8 | H12 | 118.8° | 119.6° |
| C8 | C11 | H14 | 121.1° | 119.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C21 | C20 | C19 | H17 | 180.0° | 179.7° |
| C20 | C21 | C22 | H6 | 180.0° | 179.9° |
| C21 | C20 | C19 | C18 | 0.4° | 0.2° |
| C20 | C21 | C22 | C9 | 172.9° | 180.0° |
| C20 | C21 | C22 | C14 | 0.2° | 0.1° |
| C21 | C20 | C19 | H16 | 179.5° | 179.8° |
| C19 | C20 | C21 | C22 | 0.3° | 0.2° |
| C20 | C19 | C18 | H16 | 180.0° | 179.9° |
| C20 | C19 | C18 | C14 | 1.7° | 0.0° |
| C20 | C19 | C18 | H1 | 178.3° | 180.0° |
| C19 | C20 | C21 | H6 | 179.7° | 179.7° |
| C21 | C22 | C9 | C26 | 64.4° | 65.1° |
| C21 | C22 | C9 | C14 | 172.4° | 179.9° |
| C21 | C22 | C9 | C12 | 111.4° | 115.0° |
| C21 | C22 | C14 | C18 | 1.4° | 0.3° |
| C21 | C22 | C14 | C13 | 176.1° | 180.0° |
| C22 | C21 | C20 | H17 | 179.7° | 179.9° |
| C19 | C18 | C14 | C22 | 2.1° | 0.3° |
| C19 | C18 | C14 | H1 | 180.0° | 180.0° |
| C19 | C18 | C14 | C13 | 177.0° | 180.0° |
| C18 | C19 | C20 | H17 | 179.5° | 180.0° |
| C25 | C26 | C9 | H7 | 180.0° | 179.9° |
| C26 | C25 | C24 | H8 | 180.0° | 180.0° |
| C25 | C26 | C9 | C22 | 178.7° | 180.0° |
| C25 | C26 | C9 | C12 | 2.9° | 0.1° |
| C26 | C25 | C24 | C23 | 0.7° | 0.0° |
| C26 | C25 | C24 | H9 | 179.3° | 180.0° |
| C9 | C26 | C25 | C24 | 1.1° | 0.1° |
| C26 | C9 | C22 | C12 | 175.8° | 179.9° |
| C26 | C9 | C22 | C14 | 123.3° | 115.0° |
| C26 | C9 | C12 | C23 | 3.0° | 0.1° |
| C26 | C9 | C12 | C28 | 178.0° | 179.6° |
| C9 | C26 | C25 | H8 | 178.9° | 179.9° |
| C25 | C24 | C23 | H9 | 180.0° | 180.0° |
| C25 | C24 | C23 | C12 | 0.6° | 0.0° |
| C24 | C25 | C26 | H7 | 178.9° | 180.0° |
| C25 | C24 | C23 | H10 | 179.4° | 179.8° |
| C9 | C22 | C14 | C18 | 173.2° | 179.8° |
| C9 | C22 | C14 | C13 | 12.0° | 0.1° |
| C22 | C9 | C12 | C23 | 179.1° | 180.0° |
| C22 | C9 | C12 | C28 | 5.9° | 0.3° |
| C9 | C22 | C21 | H6 | 7.1° | 0.1° |
| C22 | C9 | C26 | H7 | 1.3° | 0.1° |
| C14 | C22 | C9 | C12 | 61.0° | 64.9° |
| C22 | C14 | C18 | C13 | 174.9° | 179.7° |
| C22 | C14 | C13 | O29 | 38.6° | 0.2° |
| C22 | C14 | C13 | N12 | 150.2° | 179.7° |
| C22 | C14 | C18 | H1 | 177.9° | 179.8° |
| C14 | C22 | C21 | H6 | 179.8° | 180.0° |
| C9 | C12 | C23 | C24 | 1.3° | 0.0° |
| C9 | C12 | C23 | C28 | 175.0° | 179.7° |
| C9 | C12 | C28 | O35 | 60.8° | 0.3° |
| C9 | C12 | C28 | O30 | 119.0° | 179.7° |
| C12 | C9 | C26 | H7 | 177.1° | 180.0° |
| C9 | C12 | C23 | H10 | 178.7° | 179.8° |
| C18 | C14 | C13 | O29 | 136.1° | 180.0° |
| C18 | C14 | C13 | N12 | 35.2° | 0.0° |
| C14 | C18 | C19 | H16 | 178.3° | 180.0° |
| C24 | C23 | C12 | H10 | 180.0° | 179.8° |
| C24 | C23 | C12 | C28 | 176.3° | 179.7° |
| C23 | C24 | C25 | H8 | 179.3° | 180.0° |
| C14 | C13 | O29 | N12 | 171.2° | 179.9° |
| C14 | C13 | N12 | C2 | 156.3° | 175.5° |
| C13 | C14 | C18 | H1 | 3.0° | 0.0° |
| C14 | C13 | N12 | H15 | 23.6° | 4.6° |
| C23 | C12 | C28 | O35 | 124.1° | 180.0° |
| C23 | C12 | C28 | O30 | 56.1° | 0.0° |
| C12 | C23 | C24 | H9 | 179.4° | 180.0° |
| C12 | C28 | O35 | O30 | 179.8° | 180.0° |
| C28 | C12 | C23 | H10 | 3.7° | 0.1° |
| C12 | C28 | O30 | H18 | 179.8° | 180.0° |
| O35 | C28 | O30 | H18 | 0.0° | 0.0° |
| O29 | C13 | N12 | C2 | 14.2° | 4.6° |
| O29 | C13 | N12 | H15 | 165.8° | 175.4° |
| C13 | N12 | C2 | H15 | 180.0° | 180.0° |
| C13 | N12 | C2 | C3 | 6.1° | 35.3° |
| C13 | N12 | C2 | C1 | 170.4° | 144.8° |
| N12 | C2 | C3 | C1 | 176.5° | 180.0° |
| N12 | C2 | C3 | C4 | 177.8° | 180.0° |
| N12 | C2 | C1 | C6 | 177.6° | 180.0° |
| N12 | C2 | C3 | H4 | 2.2° | 0.0° |
| N12 | C2 | C1 | H5 | 2.4° | 0.1° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | N9 | 178.7° | 180.0° |
| C2 | C3 | C4 | C5 | 0.6° | 0.0° |
| C3 | C2 | C1 | C6 | 0.7° | 0.0° |
| C3 | C2 | C1 | H5 | 179.3° | 180.0° |
| C3 | C2 | N12 | H15 | 173.9° | 144.7° |
| C4 | C3 | C2 | C1 | 1.2° | 0.0° |
| C3 | C4 | N9 | C5 | 179.3° | 180.0° |
| C3 | C4 | N9 | C17 | 178.7° | 180.0° |
| C3 | C4 | C5 | C6 | 0.6° | 0.0° |
| C3 | C4 | C5 | C15 | 180.0° | 180.0° |
| C3 | C4 | N9 | H11 | 1.4° | 0.0° |
| C2 | C1 | C6 | H5 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.5° | 0.0° |
| C2 | C1 | C6 | H3 | 179.6° | 179.9° |
| C1 | C2 | C3 | H4 | 178.8° | 180.0° |
| C1 | C2 | N12 | H15 | 9.6° | 35.2° |
| C4 | N9 | C17 | H11 | 180.0° | 180.0° |
| C4 | N9 | C17 | O9 | 177.1° | 179.7° |
| C4 | N9 | C17 | C16 | 3.1° | 0.3° |
| N9 | C4 | C5 | C6 | 179.9° | 180.0° |
| N9 | C4 | C5 | C15 | 0.7° | 0.1° |
| N9 | C4 | C3 | H4 | 1.3° | 0.0° |
| C17 | N9 | C4 | C5 | 0.6° | 0.1° |
| N9 | C17 | O9 | C16 | 179.8° | 179.4° |
| N9 | C17 | C16 | C15 | 4.4° | 0.6° |
| N9 | C17 | C16 | C7 | 178.1° | 180.0° |
| C4 | C5 | C6 | C1 | 1.1° | 0.0° |
| C4 | C5 | C6 | C15 | 179.4° | 180.0° |
| C4 | C5 | C15 | C16 | 0.5° | 0.3° |
| C4 | C5 | C15 | C10 | 179.4° | 180.0° |
| C4 | C5 | C6 | H3 | 178.9° | 179.9° |
| C5 | C4 | C3 | H4 | 179.4° | 180.0° |
| C5 | C4 | N9 | H11 | 179.4° | 179.9° |
| C1 | C6 | C5 | H3 | 180.0° | 179.9° |
| C1 | C6 | C5 | C15 | 179.5° | 180.0° |
| O9 | C17 | C16 | C15 | 175.9° | 180.0° |
| O9 | C17 | C16 | C7 | 1.7° | 0.5° |
| O9 | C17 | N9 | H11 | 2.9° | 0.2° |
| C17 | C16 | C15 | C5 | 3.1° | 0.6° |
| C17 | C16 | C15 | C7 | 177.6° | 179.5° |
| C17 | C16 | C15 | C10 | 178.0° | 179.8° |
| C17 | C16 | C7 | C8 | 179.8° | 179.5° |
| C17 | C16 | C7 | H2 | 0.2° | 0.2° |
| C16 | C17 | N9 | H11 | 176.8° | 179.7° |
| C6 | C5 | C15 | C16 | 178.8° | 179.7° |
| C6 | C5 | C15 | C10 | 0.0° | 0.0° |
| C5 | C6 | C1 | H5 | 179.5° | 180.0° |
| C5 | C15 | C16 | C10 | 178.9° | 179.7° |
| C5 | C15 | C16 | C7 | 179.3° | 180.0° |
| C5 | C15 | C10 | C11 | 179.9° | 180.0° |
| C15 | C5 | C6 | H3 | 0.5° | 0.0° |
| C5 | C15 | C10 | H13 | 0.1° | 0.0° |
| C15 | C16 | C7 | C8 | 2.6° | 0.0° |
| C16 | C15 | C10 | C11 | 1.0° | 0.3° |
| C15 | C16 | C7 | H2 | 177.4° | 179.7° |
| C16 | C15 | C10 | H13 | 179.0° | 179.7° |
| C7 | C16 | C15 | C10 | 0.4° | 0.3° |
| C16 | C7 | C8 | H2 | 180.0° | 179.7° |
| C16 | C7 | C8 | C11 | 5.5° | 0.3° |
| C16 | C7 | C8 | H12 | 174.5° | 179.8° |
| C15 | C10 | C11 | H13 | 180.0° | 180.0° |
| C15 | C10 | C11 | C8 | 3.7° | 0.0° |
| C15 | C10 | C11 | H14 | 176.3° | 179.8° |
| C7 | C8 | C11 | C10 | 6.0° | 0.3° |
| C7 | C8 | C11 | H12 | 180.0° | 180.0° |
| C7 | C8 | C11 | H14 | 174.0° | 180.0° |
| C10 | C11 | C8 | H14 | 180.0° | 179.8° |
| C10 | C11 | C8 | H12 | 174.0° | 179.7° |
| C11 | C8 | C7 | H2 | 174.5° | 180.0° |
| C8 | C11 | C10 | H13 | 176.3° | 179.9° |
| H1 | C18 | C19 | H16 | 1.7° | 0.0° |
| H2 | C7 | C8 | H12 | 5.5° | 0.0° |
| H3 | C6 | C1 | H5 | 0.5° | 0.0° |
| H6 | C21 | C20 | H17 | 0.3° | 0.0° |
| H7 | C26 | C25 | H8 | 1.1° | 0.0° |
| H8 | C25 | C24 | H9 | 0.7° | 0.0° |
| H9 | C24 | C23 | H10 | 0.6° | 0.2° |
| H12 | C8 | C11 | H14 | 6.0° | 0.0° |
| H13 | C10 | C11 | H14 | 3.7° | 0.3° |
| H16 | C19 | C20 | H17 | 0.5° | 0.1° |
