5CC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O29 | C28 | sing | 1.36Å | 1.37Å | |
| C28 | C27 | doub | 1.39Å | 1.38Å | Aromatic |
| C28 | C30 | sing | 1.39Å | 1.38Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C30 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | doub | 1.40Å | 1.39Å | Aromatic |
| C31 | C25 | sing | 1.40Å | 1.39Å | Aromatic |
| C25 | C17 | sing | 1.48Å | 1.52Å | |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.48Å | 1.50Å | |
| C17 | C03 | doub | 1.36Å | 1.39Å | |
| C18 | C24 | doub | 1.40Å | 1.39Å | Aromatic |
| C21 | O22 | sing | 1.36Å | 1.37Å | |
| C21 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C01 | C02 | sing | 1.53Å | 1.49Å | |
| C03 | C02 | sing | 1.51Å | 1.50Å | |
| C03 | C04 | sing | 1.47Å | 1.51Å | |
| C04 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C08 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | N09 | sing | 1.40Å | 1.44Å | |
| C08 | C07 | doub | 1.39Å | 1.39Å | Aromatic |
| N09 | C10 | sing | 1.40Å | 1.44Å | |
| C06 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.08Å | 1.08Å | |
| C06 | H8 | sing | 1.08Å | 1.08Å | |
| C07 | H9 | sing | 1.08Å | 1.08Å | |
| N09 | H10 | sing | 0.97Å | 1.00Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H19 | sing | 1.08Å | 1.08Å | |
| O22 | H20 | sing | 0.97Å | 0.95Å | |
| C23 | H21 | sing | 1.08Å | 1.08Å | |
| C24 | H22 | sing | 1.08Å | 1.08Å | |
| C26 | H23 | sing | 1.08Å | 1.08Å | |
| C27 | H24 | sing | 1.08Å | 1.08Å | |
| O29 | H25 | sing | 0.97Å | 0.95Å | |
| C30 | H26 | sing | 1.08Å | 1.08Å | |
| C31 | H27 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O29 | C28 | C27 | 120.5° | 119.9° |
| O29 | C28 | C30 | 119.9° | 119.9° |
| C28 | O29 | H25 | 109.5° | 113.9° |
| C27 | C28 | C30 | 119.7° | 120.2° |
| C28 | C27 | C26 | 120.2° | 120.1° |
| C28 | C27 | H24 | 119.9° | 119.9° |
| C28 | C30 | C31 | 120.1° | 120.0° |
| C28 | C30 | H26 | 120.0° | 120.0° |
| C27 | C26 | C25 | 120.8° | 119.9° |
| C27 | C26 | H23 | 119.6° | 120.1° |
| C26 | C27 | H24 | 119.9° | 119.9° |
| C30 | C31 | C25 | 120.9° | 119.9° |
| C31 | C30 | H26 | 119.9° | 120.0° |
| C30 | C31 | H27 | 119.6° | 120.1° |
| C26 | C25 | C31 | 118.3° | 119.8° |
| C26 | C25 | C17 | 120.5° | 120.1° |
| C25 | C26 | H23 | 119.6° | 120.0° |
| C31 | C25 | C17 | 121.2° | 120.1° |
| C25 | C31 | H27 | 119.5° | 120.0° |
| C25 | C17 | C18 | 105.0° | 120.0° |
| C25 | C17 | C03 | 121.6° | 120.0° |
| C20 | C19 | C18 | 120.8° | 119.9° |
| C19 | C20 | C21 | 119.8° | 120.1° |
| C20 | C19 | H18 | 119.6° | 120.0° |
| C19 | C20 | H19 | 120.1° | 120.0° |
| C19 | C18 | C17 | 119.3° | 120.0° |
| C19 | C18 | C24 | 119.0° | 119.8° |
| C18 | C19 | H18 | 119.6° | 120.1° |
| C20 | C21 | O22 | 119.5° | 119.9° |
| C20 | C21 | C23 | 120.0° | 120.2° |
| C21 | C20 | H19 | 120.1° | 120.0° |
| C18 | C17 | C03 | 117.6° | 120.0° |
| C17 | C18 | C24 | 121.6° | 120.1° |
| C17 | C03 | C02 | 116.9° | 120.0° |
| C17 | C03 | C04 | 114.1° | 120.0° |
| C18 | C24 | C23 | 120.2° | 119.9° |
| C18 | C24 | H22 | 119.9° | 120.0° |
| O22 | C21 | C23 | 120.4° | 119.8° |
| C21 | O22 | H20 | 109.5° | 114.0° |
| C21 | C23 | C24 | 120.2° | 120.0° |
| C21 | C23 | H21 | 119.9° | 120.0° |
| C24 | C23 | H21 | 119.9° | 120.0° |
| C23 | C24 | H22 | 119.9° | 120.0° |
| C01 | C02 | C03 | 108.7° | 109.5° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.4° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C01 | C02 | H4 | 109.6° | 109.5° |
| C01 | C02 | H5 | 109.7° | 109.5° |
| C02 | C03 | C04 | 98.9° | 120.0° |
| C03 | C02 | H4 | 109.7° | 109.4° |
| C03 | C02 | H5 | 109.7° | 109.4° |
| C03 | C04 | C16 | 122.1° | 120.2° |
| C03 | C04 | C05 | 118.5° | 120.1° |
| C16 | C04 | C05 | 119.4° | 119.7° |
| C04 | C16 | C08 | 120.3° | 119.8° |
| C04 | C16 | H16 | 119.9° | 120.1° |
| C04 | C05 | C06 | 120.4° | 120.0° |
| C04 | C05 | H7 | 119.8° | 120.0° |
| C16 | C08 | N09 | 118.2° | 120.0° |
| C16 | C08 | C07 | 119.9° | 120.0° |
| C08 | C16 | H16 | 119.9° | 120.1° |
| C05 | C06 | C07 | 119.8° | 120.3° |
| C06 | C05 | H7 | 119.8° | 120.0° |
| C05 | C06 | H8 | 120.1° | 119.9° |
| N09 | C08 | C07 | 121.9° | 120.0° |
| C08 | N09 | C10 | 123.2° | 120.0° |
| C08 | N09 | H10 | 118.4° | 120.0° |
| C08 | C07 | C06 | 120.1° | 120.3° |
| C08 | C07 | H9 | 119.9° | 119.9° |
| N09 | C10 | C15 | 119.0° | 120.1° |
| N09 | C10 | C11 | 121.1° | 120.1° |
| C10 | N09 | H10 | 118.4° | 120.0° |
| C07 | C06 | H8 | 120.1° | 119.9° |
| C06 | C07 | H9 | 120.0° | 119.9° |
| C15 | C10 | C11 | 119.8° | 119.9° |
| C10 | C15 | C14 | 120.1° | 119.9° |
| C10 | C15 | H15 | 119.9° | 120.1° |
| C10 | C11 | C12 | 120.1° | 120.0° |
| C10 | C11 | H11 | 119.9° | 120.1° |
| C15 | C14 | C13 | 119.9° | 120.1° |
| C15 | C14 | H14 | 120.1° | 120.0° |
| C14 | C15 | H15 | 119.9° | 120.0° |
| C11 | C12 | C13 | 119.9° | 120.1° |
| C12 | C11 | H11 | 120.0° | 120.0° |
| C11 | C12 | H12 | 120.1° | 120.0° |
| C14 | C13 | C12 | 120.1° | 120.1° |
| C14 | C13 | H13 | 120.0° | 119.9° |
| C13 | C14 | H14 | 120.0° | 119.9° |
| C13 | C12 | H12 | 120.0° | 119.9° |
| C12 | C13 | H13 | 119.9° | 120.0° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.4° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H4 | C02 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O29 | C28 | C27 | C30 | 180.0° | 180.0° |
| O29 | C28 | C27 | C26 | 179.9° | 180.0° |
| O29 | C28 | C30 | C31 | 179.8° | 179.8° |
| O29 | C28 | C27 | H24 | 0.1° | 0.0° |
| O29 | C28 | C30 | H26 | 0.2° | 0.0° |
| C28 | C27 | C26 | H24 | 180.0° | 180.0° |
| C27 | C28 | C30 | C31 | 0.1° | 0.2° |
| C28 | C27 | C26 | C25 | 0.1° | 0.0° |
| C28 | C27 | C26 | H23 | 179.9° | 179.9° |
| C27 | C28 | O29 | H25 | 180.0° | 90.0° |
| C27 | C28 | C30 | H26 | 179.8° | 180.0° |
| C30 | C28 | C27 | C26 | 0.1° | 0.0° |
| C28 | C30 | C31 | H26 | 180.0° | 179.8° |
| C28 | C30 | C31 | C25 | 0.4° | 0.5° |
| C30 | C28 | C27 | H24 | 179.9° | 180.0° |
| C30 | C28 | O29 | H25 | 0.0° | 90.0° |
| C28 | C30 | C31 | H27 | 179.6° | 179.9° |
| C27 | C26 | C25 | H23 | 180.0° | 179.9° |
| C27 | C26 | C25 | C31 | 0.1° | 0.3° |
| C27 | C26 | C25 | C17 | 179.7° | 180.0° |
| C30 | C31 | C25 | C26 | 0.4° | 0.5° |
| C30 | C31 | C25 | H27 | 180.0° | 179.6° |
| C30 | C31 | C25 | C17 | 180.0° | 179.8° |
| C26 | C25 | C31 | C17 | 179.6° | 179.7° |
| C26 | C25 | C17 | C18 | 35.5° | 65.0° |
| C26 | C25 | C17 | C03 | 101.1° | 115.0° |
| C25 | C26 | C27 | H24 | 179.8° | 179.9° |
| C26 | C25 | C31 | H27 | 179.7° | 179.9° |
| C31 | C25 | C17 | C18 | 144.1° | 114.7° |
| C31 | C25 | C17 | C03 | 79.3° | 65.2° |
| C31 | C25 | C26 | H23 | 179.9° | 179.8° |
| C25 | C31 | C30 | H26 | 179.6° | 179.8° |
| C25 | C17 | C18 | C19 | 103.9° | 112.0° |
| C25 | C17 | C18 | C03 | 138.7° | 179.9° |
| C25 | C17 | C18 | C24 | 78.2° | 68.3° |
| C25 | C17 | C03 | C02 | 64.2° | 173.6° |
| C25 | C17 | C03 | C04 | 178.9° | 6.4° |
| C17 | C25 | C26 | H23 | 0.3° | 0.1° |
| C17 | C25 | C31 | H27 | 0.0° | 0.2° |
| C20 | C19 | C18 | H18 | 180.0° | 179.9° |
| C19 | C20 | C21 | H19 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 179.0° | 180.0° |
| C20 | C19 | C18 | C24 | 1.1° | 0.3° |
| C19 | C20 | C21 | O22 | 180.0° | 180.0° |
| C19 | C20 | C21 | C23 | 0.1° | 0.0° |
| C18 | C19 | C20 | C21 | 0.5° | 0.1° |
| C19 | C18 | C17 | C24 | 177.9° | 179.6° |
| C19 | C18 | C17 | C03 | 34.8° | 68.0° |
| C19 | C18 | C24 | C23 | 1.1° | 0.6° |
| C18 | C19 | C20 | H19 | 179.5° | 179.9° |
| C19 | C18 | C24 | H22 | 178.9° | 179.8° |
| C20 | C21 | O22 | C23 | 179.9° | 180.0° |
| C20 | C21 | C23 | C24 | 0.1° | 0.2° |
| C21 | C20 | C19 | H18 | 179.5° | 180.0° |
| C20 | C21 | O22 | H20 | 180.0° | 90.0° |
| C20 | C21 | C23 | H21 | 179.9° | 180.0° |
| C17 | C18 | C24 | C23 | 179.0° | 179.8° |
| C18 | C17 | C03 | C02 | 164.3° | 6.3° |
| C18 | C17 | C03 | C04 | 49.5° | 173.7° |
| C17 | C18 | C19 | H18 | 0.9° | 0.1° |
| C17 | C18 | C24 | H22 | 1.0° | 0.1° |
| C03 | C17 | C18 | C24 | 143.1° | 111.6° |
| C17 | C03 | C02 | C01 | 138.5° | 94.0° |
| C17 | C03 | C02 | C04 | 122.9° | 180.0° |
| C17 | C03 | C04 | C16 | 133.6° | 115.0° |
| C17 | C03 | C04 | C05 | 45.1° | 64.7° |
| C17 | C03 | C02 | H4 | 18.6° | 146.0° |
| C17 | C03 | C02 | H5 | 101.7° | 26.0° |
| C18 | C24 | C23 | C21 | 0.5° | 0.5° |
| C18 | C24 | C23 | H22 | 180.0° | 179.7° |
| C24 | C18 | C19 | H18 | 178.9° | 179.8° |
| C18 | C24 | C23 | H21 | 179.5° | 179.7° |
| O22 | C21 | C23 | C24 | 180.0° | 179.8° |
| O22 | C21 | C20 | H19 | 0.0° | 0.0° |
| O22 | C21 | C23 | H21 | 0.0° | 0.0° |
| C21 | C23 | C24 | H21 | 180.0° | 179.7° |
| C23 | C21 | C20 | H19 | 179.9° | 180.0° |
| C23 | C21 | O22 | H20 | 0.1° | 90.0° |
| C21 | C23 | C24 | H22 | 179.5° | 179.8° |
| C01 | C02 | C03 | H4 | 119.8° | 120.0° |
| C01 | C02 | C03 | H5 | 119.9° | 120.0° |
| C01 | C02 | C03 | C04 | 98.6° | 86.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | H4 | H5 | 120.3° | 120.1° |
| C02 | C03 | C04 | C16 | 101.5° | 65.0° |
| C02 | C03 | C04 | C05 | 79.8° | 115.3° |
| C03 | C02 | C01 | H1 | 180.0° | 174.2° |
| C03 | C02 | C01 | H2 | 60.0° | 65.8° |
| C03 | C02 | C01 | H3 | 60.0° | 54.1° |
| C03 | C02 | H4 | H5 | 120.4° | 119.9° |
| C03 | C04 | C16 | C05 | 178.7° | 179.7° |
| C03 | C04 | C16 | C08 | 179.4° | 179.8° |
| C03 | C04 | C05 | C06 | 179.3° | 180.0° |
| C04 | C03 | C02 | H4 | 141.6° | 34.0° |
| C04 | C03 | C02 | H5 | 21.3° | 153.9° |
| C03 | C04 | C05 | H7 | 0.7° | 0.1° |
| C03 | C04 | C16 | H16 | 0.6° | 0.0° |
| C04 | C16 | C08 | H16 | 180.0° | 179.8° |
| C16 | C04 | C05 | C06 | 0.6° | 0.3° |
| C04 | C16 | C08 | N09 | 179.7° | 179.7° |
| C04 | C16 | C08 | C07 | 0.7° | 0.5° |
| C16 | C04 | C05 | H7 | 179.4° | 179.8° |
| C05 | C04 | C16 | C08 | 0.7° | 0.6° |
| C04 | C05 | C06 | H7 | 180.0° | 179.9° |
| C04 | C05 | C06 | C07 | 0.4° | 0.1° |
| C04 | C05 | C06 | H8 | 179.6° | 180.0° |
| C05 | C04 | C16 | H16 | 179.2° | 179.7° |
| C16 | C08 | N09 | C07 | 179.5° | 179.8° |
| C16 | C08 | N09 | C10 | 153.2° | 150.8° |
| C16 | C08 | C07 | C06 | 0.5° | 0.2° |
| C16 | C08 | C07 | H9 | 179.5° | 179.7° |
| C16 | C08 | N09 | H10 | 26.8° | 29.1° |
| C05 | C06 | C07 | C08 | 0.4° | 0.0° |
| C05 | C06 | C07 | H8 | 180.0° | 180.0° |
| C05 | C06 | C07 | H9 | 179.6° | 180.0° |
| C08 | N09 | C10 | H10 | 180.0° | 179.9° |
| N09 | C08 | C07 | C06 | 179.9° | 180.0° |
| C08 | N09 | C10 | C15 | 138.5° | 148.9° |
| C08 | N09 | C10 | C11 | 42.4° | 31.3° |
| N09 | C08 | C07 | H9 | 0.1° | 0.1° |
| N09 | C08 | C16 | H16 | 0.3° | 0.1° |
| C07 | C08 | N09 | C10 | 27.3° | 29.0° |
| C08 | C07 | C06 | H9 | 180.0° | 180.0° |
| C08 | C07 | C06 | H8 | 179.6° | 180.0° |
| C07 | C08 | N09 | H10 | 152.7° | 151.0° |
| C07 | C08 | C16 | H16 | 179.3° | 179.7° |
| N09 | C10 | C15 | C11 | 179.1° | 179.7° |
| N09 | C10 | C15 | C14 | 179.7° | 179.7° |
| N09 | C10 | C11 | C12 | 179.5° | 180.0° |
| N09 | C10 | C11 | H11 | 0.5° | 0.0° |
| N09 | C10 | C15 | H15 | 0.3° | 0.1° |
| C07 | C06 | C05 | H7 | 179.6° | 180.0° |
| C10 | C15 | C14 | H15 | 180.0° | 179.7° |
| C15 | C10 | C11 | C12 | 1.4° | 0.2° |
| C10 | C15 | C14 | C13 | 0.3° | 0.6° |
| C15 | C10 | N09 | H10 | 41.5° | 31.1° |
| C15 | C10 | C11 | H11 | 178.6° | 179.7° |
| C10 | C15 | C14 | H14 | 179.7° | 179.7° |
| C11 | C10 | C15 | C14 | 0.6° | 0.5° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 2.0° | 0.0° |
| C11 | C10 | N09 | H10 | 137.7° | 148.6° |
| C10 | C11 | C12 | H12 | 178.0° | 180.0° |
| C11 | C10 | C15 | H15 | 179.4° | 179.8° |
| C15 | C14 | C13 | H14 | 180.0° | 179.7° |
| C15 | C14 | C13 | C12 | 0.9° | 0.3° |
| C15 | C14 | C13 | H13 | 179.1° | 179.7° |
| C11 | C12 | C13 | C14 | 1.8° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | H13 | 178.2° | 180.0° |
| C14 | C13 | C12 | H13 | 180.0° | 179.9° |
| C14 | C13 | C12 | H12 | 178.2° | 180.0° |
| C13 | C14 | C15 | H15 | 179.7° | 179.8° |
| C13 | C12 | C11 | H11 | 178.0° | 180.0° |
| C12 | C13 | C14 | H14 | 179.1° | 180.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | C02 | H4 | 60.1° | 65.9° |
| H1 | C01 | C02 | H5 | 60.1° | 54.2° |
| H2 | C01 | C02 | H4 | 59.9° | 54.1° |
| H2 | C01 | C02 | H5 | 179.9° | 174.2° |
| H3 | C01 | C02 | H4 | 179.9° | 174.1° |
| H3 | C01 | C02 | H5 | 59.9° | 65.8° |
| H7 | C05 | C06 | H8 | 0.4° | 0.1° |
| H8 | C06 | C07 | H9 | 0.4° | 0.0° |
| H11 | C11 | C12 | H12 | 2.0° | 0.1° |
| H12 | C12 | C13 | H13 | 1.8° | 0.0° |
| H13 | C13 | C14 | H14 | 0.9° | 0.0° |
| H14 | C14 | C15 | H15 | 0.3° | 0.1° |
| H18 | C19 | C20 | H19 | 0.5° | 0.0° |
| H21 | C23 | C24 | H22 | 0.5° | 0.1° |
| H23 | C26 | C27 | H24 | 0.1° | 0.1° |
| H26 | C30 | C31 | H27 | 0.4° | 0.2° |
