80C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C27 | C28 | sing | 1.53Å | 1.53Å | |
| C27 | N26 | sing | 1.47Å | 1.47Å | |
| C28 | C23 | sing | 1.53Å | 1.54Å | |
| N26 | C25 | sing | 1.47Å | 1.47Å | |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| N20 | C19 | sing | 1.36Å | 1.35Å | Aromatic |
| N20 | C21 | doub | 1.30Å | 1.29Å | Aromatic |
| C18 | N17 | doub | 1.31Å | 1.31Å | Aromatic |
| C18 | C19 | sing | 1.41Å | 1.40Å | Aromatic |
| N17 | C13 | sing | 1.34Å | 1.34Å | Aromatic |
| C19 | C29 | doub | 1.40Å | 1.42Å | Aromatic |
| C21 | N22 | sing | 1.36Å | 1.37Å | Aromatic |
| C29 | N22 | sing | 1.37Å | 1.39Å | Aromatic |
| C29 | C12 | sing | 1.41Å | 1.44Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.42Å | 1.44Å | Aromatic |
| N22 | C23 | sing | 1.46Å | 1.48Å | |
| C14 | C15 | sing | 1.36Å | 1.36Å | Aromatic |
| C12 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
| C23 | C24 | sing | 1.53Å | 1.54Å | |
| C15 | F16 | sing | 1.35Å | 1.35Å | |
| C15 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C6 | sing | 1.48Å | 1.49Å | |
| C25 | C24 | sing | 1.53Å | 1.53Å | |
| C6 | C7 | doub | 1.39Å | 1.42Å | Aromatic |
| C1 | O2 | sing | 1.43Å | 1.43Å | |
| C3 | O2 | sing | 1.36Å | 1.36Å | |
| C3 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | CL8 | sing | 1.74Å | 1.74Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.08Å | 1.08Å | |
| C23 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| C27 | H12 | sing | 1.09Å | 1.10Å | |
| C27 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| N26 | H18 | sing | 1.01Å | 1.00Å | |
| C28 | H20 | sing | 1.09Å | 1.10Å | |
| C28 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C28 | C27 | N26 | 108.3° | 109.5° |
| C27 | C28 | C23 | 111.5° | 109.3° |
| C28 | C27 | H12 | 109.8° | 109.4° |
| C28 | C27 | H13 | 109.8° | 109.4° |
| C27 | C28 | H20 | 109.0° | 109.5° |
| C27 | C28 | H21 | 109.0° | 109.5° |
| C27 | N26 | C25 | 113.8° | 111.2° |
| N26 | C27 | H12 | 109.7° | 109.5° |
| N26 | C27 | H13 | 109.7° | 109.5° |
| C27 | N26 | H18 | 108.3° | 111.0° |
| C28 | C23 | N22 | 106.2° | 109.5° |
| C28 | C23 | C24 | 109.4° | 109.2° |
| C28 | C23 | H9 | 108.9° | 109.5° |
| C23 | C28 | H20 | 109.0° | 109.5° |
| C23 | C28 | H21 | 109.0° | 109.5° |
| N26 | C25 | C24 | 106.9° | 109.5° |
| N26 | C25 | H16 | 110.1° | 109.5° |
| N26 | C25 | H17 | 110.1° | 109.5° |
| C25 | N26 | H18 | 108.4° | 111.0° |
| C4 | C5 | C6 | 120.5° | 119.9° |
| C5 | C4 | C3 | 120.3° | 120.1° |
| C5 | C4 | H4 | 119.8° | 119.9° |
| C4 | C5 | H5 | 119.7° | 120.1° |
| C5 | C6 | C10 | 119.9° | 120.0° |
| C5 | C6 | C7 | 118.7° | 119.9° |
| C6 | C5 | H5 | 119.7° | 120.0° |
| C4 | C3 | O2 | 121.0° | 119.9° |
| C4 | C3 | C9 | 119.6° | 120.1° |
| C3 | C4 | H4 | 119.9° | 119.9° |
| C19 | N20 | C21 | 108.9° | 109.6° |
| N20 | C19 | C18 | 130.7° | 134.1° |
| N20 | C19 | C29 | 108.5° | 106.9° |
| N20 | C21 | N22 | 111.2° | 109.8° |
| N20 | C21 | H8 | 124.4° | 125.1° |
| N17 | C18 | C19 | 121.5° | 121.4° |
| C18 | N17 | C13 | 121.5° | 122.4° |
| N17 | C18 | H7 | 119.2° | 119.3° |
| C18 | C19 | C29 | 120.8° | 119.0° |
| C19 | C18 | H7 | 119.3° | 119.3° |
| N17 | C13 | C14 | 118.0° | 120.6° |
| N17 | C13 | C12 | 121.7° | 120.2° |
| C19 | C29 | N22 | 104.6° | 106.4° |
| C19 | C29 | C12 | 116.8° | 118.4° |
| C21 | N22 | C29 | 106.8° | 107.4° |
| C21 | N22 | C23 | 125.3° | 126.3° |
| N22 | C21 | H8 | 124.4° | 125.0° |
| N22 | C29 | C12 | 138.6° | 135.2° |
| C29 | N22 | C23 | 127.9° | 126.3° |
| C29 | C12 | C13 | 117.6° | 118.6° |
| C29 | C12 | C11 | 125.0° | 121.5° |
| C14 | C13 | C12 | 120.2° | 119.2° |
| C13 | C14 | C15 | 120.9° | 120.2° |
| C13 | C14 | H15 | 119.5° | 119.9° |
| C13 | C12 | C11 | 117.4° | 119.9° |
| N22 | C23 | C24 | 113.3° | 109.5° |
| N22 | C23 | H9 | 109.9° | 109.5° |
| C14 | C15 | F16 | 118.6° | 119.6° |
| C14 | C15 | C10 | 120.7° | 120.8° |
| C15 | C14 | H15 | 119.6° | 119.9° |
| C12 | C11 | C10 | 121.1° | 119.6° |
| C12 | C11 | H6 | 119.4° | 120.2° |
| C23 | C24 | C25 | 110.3° | 109.3° |
| C24 | C23 | H9 | 109.0° | 109.6° |
| C23 | C24 | H10 | 109.3° | 109.5° |
| C23 | C24 | H11 | 109.2° | 109.5° |
| F16 | C15 | C10 | 120.6° | 119.5° |
| C15 | C10 | C11 | 119.5° | 120.3° |
| C15 | C10 | C6 | 120.5° | 119.9° |
| C11 | C10 | C6 | 119.9° | 119.9° |
| C10 | C11 | H6 | 119.5° | 120.2° |
| C10 | C6 | C7 | 121.4° | 120.1° |
| C25 | C24 | H10 | 109.2° | 109.5° |
| C25 | C24 | H11 | 109.2° | 109.5° |
| C24 | C25 | H16 | 110.1° | 109.4° |
| C24 | C25 | H17 | 110.1° | 109.5° |
| C6 | C7 | C9 | 120.1° | 119.9° |
| C6 | C7 | CL8 | 123.7° | 120.1° |
| C1 | O2 | C3 | 117.3° | 117.0° |
| O2 | C1 | H1 | 109.5° | 109.5° |
| O2 | C1 | H2 | 109.5° | 109.4° |
| O2 | C1 | H3 | 109.5° | 109.5° |
| O2 | C3 | C9 | 119.4° | 119.9° |
| C3 | C9 | C7 | 120.7° | 120.1° |
| C3 | C9 | H14 | 119.6° | 120.0° |
| C9 | C7 | CL8 | 116.1° | 120.1° |
| C7 | C9 | H14 | 119.7° | 119.9° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H10 | C24 | H11 | 109.5° | 109.5° |
| H12 | C27 | H13 | 109.5° | 109.5° |
| H16 | C25 | H17 | 109.5° | 109.5° |
| H20 | C28 | H21 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C28 | C27 | N26 | H12 | 119.8° | 120.0° |
| C28 | C27 | N26 | H13 | 119.8° | 119.9° |
| C27 | C28 | C23 | H20 | 120.3° | 119.9° |
| C27 | C28 | C23 | H21 | 120.3° | 120.0° |
| C28 | C27 | N26 | C25 | 61.6° | 61.8° |
| C27 | C28 | C23 | N22 | 176.4° | 177.5° |
| C27 | C28 | C23 | C24 | 53.7° | 57.6° |
| C27 | C28 | C23 | H9 | 65.3° | 62.3° |
| C28 | C27 | H12 | H13 | 120.5° | 119.9° |
| C28 | C27 | N26 | H18 | 59.0° | 62.3° |
| C27 | C28 | H20 | H21 | 119.1° | 120.2° |
| N26 | C27 | C28 | C23 | 54.7° | 59.2° |
| C27 | N26 | C25 | H18 | 120.6° | 124.1° |
| C27 | N26 | C25 | C24 | 64.3° | 61.8° |
| N26 | C27 | H12 | H13 | 120.5° | 120.0° |
| C27 | N26 | C25 | H16 | 176.1° | 58.2° |
| C27 | N26 | C25 | H17 | 55.3° | 178.2° |
| N26 | C27 | C28 | H20 | 175.0° | 60.7° |
| N26 | C27 | C28 | H21 | 65.6° | 179.1° |
| C28 | C23 | N22 | C21 | 101.2° | 52.6° |
| C28 | C23 | N22 | C29 | 75.8° | 127.0° |
| C28 | C23 | N22 | C24 | 120.1° | 119.7° |
| C28 | C23 | N22 | H9 | 117.7° | 120.2° |
| C28 | C23 | C24 | H9 | 119.0° | 120.0° |
| C28 | C23 | C24 | C25 | 56.5° | 57.6° |
| C28 | C23 | C24 | H10 | 176.7° | 177.6° |
| C28 | C23 | C24 | H11 | 63.6° | 62.4° |
| C23 | C28 | C27 | H12 | 174.5° | 60.8° |
| C23 | C28 | C27 | H13 | 65.1° | 179.2° |
| C23 | C28 | H20 | H21 | 119.1° | 120.1° |
| N26 | C25 | C24 | C23 | 60.1° | 59.2° |
| N26 | C25 | C24 | H16 | 119.6° | 120.0° |
| N26 | C25 | C24 | H17 | 119.6° | 120.0° |
| N26 | C25 | C24 | H10 | 179.8° | 179.1° |
| N26 | C25 | C24 | H11 | 60.0° | 60.8° |
| C25 | N26 | C27 | H12 | 178.5° | 58.2° |
| C25 | N26 | C27 | H13 | 58.2° | 178.3° |
| N26 | C25 | H16 | H17 | 121.2° | 120.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C10 | 179.7° | 180.0° |
| C4 | C5 | C6 | C7 | 1.0° | 0.0° |
| C5 | C4 | C3 | O2 | 179.9° | 179.9° |
| C5 | C4 | C3 | C9 | 0.1° | 0.3° |
| C6 | C5 | C4 | C3 | 0.4° | 0.0° |
| C5 | C6 | C10 | C15 | 119.7° | 115.0° |
| C5 | C6 | C10 | C11 | 60.0° | 65.0° |
| C5 | C6 | C10 | C7 | 178.7° | 180.0° |
| C5 | C6 | C7 | C9 | 1.0° | 0.3° |
| C5 | C6 | C7 | CL8 | 179.4° | 180.0° |
| C6 | C5 | C4 | H4 | 179.6° | 180.0° |
| C4 | C3 | O2 | C1 | 104.9° | 0.3° |
| C4 | C3 | O2 | C9 | 179.8° | 179.7° |
| C4 | C3 | C9 | C7 | 0.1° | 0.5° |
| C3 | C4 | C5 | H5 | 179.6° | 180.0° |
| C4 | C3 | C9 | H14 | 179.9° | 179.7° |
| N20 | C19 | C18 | N17 | 178.7° | 180.0° |
| N20 | C19 | C18 | C29 | 179.7° | 179.7° |
| C19 | N20 | C21 | N22 | 1.2° | 0.4° |
| N20 | C19 | C29 | N22 | 0.0° | 0.2° |
| N20 | C19 | C29 | C12 | 180.0° | 179.9° |
| N20 | C19 | C18 | H7 | 1.3° | 0.0° |
| C19 | N20 | C21 | H8 | 178.8° | 179.5° |
| C21 | N20 | C19 | C18 | 179.6° | 179.9° |
| C21 | N20 | C19 | C29 | 0.7° | 0.4° |
| N20 | C21 | N22 | H8 | 180.0° | 180.0° |
| N20 | C21 | N22 | C29 | 1.2° | 0.3° |
| N20 | C21 | N22 | C23 | 178.7° | 180.0° |
| N17 | C18 | C19 | H7 | 180.0° | 179.9° |
| N17 | C18 | C19 | C29 | 1.6° | 0.4° |
| C18 | N17 | C13 | C14 | 178.7° | 179.9° |
| C18 | N17 | C13 | C12 | 1.4° | 0.3° |
| C19 | C18 | N17 | C13 | 2.2° | 0.0° |
| C18 | C19 | C29 | N22 | 179.8° | 180.0° |
| C18 | C19 | C29 | C12 | 0.2° | 0.3° |
| N17 | C13 | C12 | C29 | 0.0° | 0.4° |
| N17 | C13 | C14 | C12 | 179.9° | 179.6° |
| N17 | C13 | C14 | C15 | 179.7° | 180.0° |
| N17 | C13 | C12 | C11 | 179.9° | 179.7° |
| C13 | N17 | C18 | H7 | 177.8° | 180.0° |
| N17 | C13 | C14 | H15 | 0.3° | 0.4° |
| C19 | C29 | N22 | C21 | 0.7° | 0.1° |
| C19 | C29 | N22 | C12 | 180.0° | 179.7° |
| C19 | C29 | C12 | C13 | 0.5° | 0.1° |
| C19 | C29 | N22 | C23 | 178.1° | 179.7° |
| C19 | C29 | C12 | C11 | 179.3° | 180.0° |
| C29 | C19 | C18 | H7 | 178.4° | 179.7° |
| C21 | N22 | C29 | C23 | 177.5° | 179.7° |
| C21 | N22 | C29 | C12 | 179.4° | 179.6° |
| C21 | N22 | C23 | C24 | 18.9° | 67.0° |
| C21 | N22 | C23 | H9 | 141.1° | 172.8° |
| N22 | C29 | C12 | C13 | 179.5° | 179.6° |
| N22 | C29 | C12 | C11 | 0.6° | 0.3° |
| C29 | N22 | C23 | C24 | 164.1° | 113.4° |
| C29 | N22 | C21 | H8 | 178.8° | 179.7° |
| C29 | N22 | C23 | H9 | 41.9° | 6.8° |
| C29 | C12 | C13 | C14 | 179.9° | 180.0° |
| C29 | C12 | C13 | C11 | 179.9° | 179.9° |
| C12 | C29 | N22 | C23 | 1.9° | 0.0° |
| C29 | C12 | C11 | C10 | 179.2° | 180.0° |
| C29 | C12 | C11 | H6 | 0.8° | 0.3° |
| C13 | C14 | C15 | H15 | 180.0° | 179.6° |
| C14 | C13 | C12 | C11 | 0.3° | 0.1° |
| C13 | C14 | C15 | F16 | 179.8° | 179.9° |
| C13 | C14 | C15 | C10 | 0.3° | 0.6° |
| C12 | C13 | C14 | C15 | 0.4° | 0.4° |
| C13 | C12 | C11 | C10 | 0.6° | 0.0° |
| C13 | C12 | C11 | H6 | 179.4° | 179.7° |
| C12 | C13 | C14 | H15 | 179.6° | 180.0° |
| N22 | C23 | C24 | H9 | 122.7° | 120.2° |
| N22 | C23 | C24 | C25 | 174.9° | 177.5° |
| C23 | N22 | C21 | H8 | 1.3° | 0.0° |
| N22 | C23 | C24 | H10 | 65.0° | 62.5° |
| N22 | C23 | C24 | H11 | 54.8° | 57.5° |
| N22 | C23 | C28 | H20 | 63.3° | 57.6° |
| N22 | C23 | C28 | H21 | 56.1° | 62.5° |
| C14 | C15 | F16 | C10 | 179.9° | 179.5° |
| C14 | C15 | C10 | C11 | 1.2° | 0.5° |
| C14 | C15 | C10 | C6 | 179.1° | 179.5° |
| C12 | C11 | C10 | C15 | 1.4° | 0.2° |
| C12 | C11 | C10 | H6 | 180.0° | 179.7° |
| C12 | C11 | C10 | C6 | 178.9° | 179.7° |
| C23 | C24 | C25 | H10 | 120.1° | 119.9° |
| C23 | C24 | C25 | H11 | 120.1° | 120.0° |
| C23 | C24 | H10 | H11 | 119.6° | 120.0° |
| C23 | C24 | C25 | H16 | 179.7° | 60.8° |
| C23 | C24 | C25 | H17 | 59.5° | 179.2° |
| C24 | C23 | C28 | H20 | 174.0° | 62.3° |
| C24 | C23 | C28 | H21 | 66.6° | 177.6° |
| F16 | C15 | C10 | C11 | 178.9° | 180.0° |
| F16 | C15 | C10 | C6 | 0.8° | 0.0° |
| F16 | C15 | C14 | H15 | 0.2° | 0.3° |
| C15 | C10 | C11 | C6 | 179.7° | 180.0° |
| C15 | C10 | C6 | C7 | 61.6° | 65.0° |
| C15 | C10 | C11 | H6 | 178.7° | 179.9° |
| C10 | C15 | C14 | H15 | 179.7° | 179.8° |
| C11 | C10 | C6 | C7 | 118.7° | 115.0° |
| C10 | C6 | C7 | C9 | 179.7° | 179.7° |
| C10 | C6 | C7 | CL8 | 0.7° | 0.0° |
| C10 | C6 | C5 | H5 | 0.3° | 0.0° |
| C6 | C10 | C11 | H6 | 1.1° | 0.0° |
| C25 | C24 | C23 | H9 | 62.5° | 62.3° |
| C25 | C24 | H10 | H11 | 119.6° | 120.1° |
| C24 | C25 | H16 | H17 | 121.2° | 120.0° |
| C24 | C25 | N26 | H18 | 56.3° | 62.4° |
| C6 | C7 | C9 | C3 | 0.5° | 0.5° |
| C6 | C7 | C9 | CL8 | 179.6° | 179.7° |
| C7 | C6 | C5 | H5 | 179.0° | 180.0° |
| C6 | C7 | C9 | H14 | 179.5° | 179.7° |
| C1 | O2 | C3 | C9 | 75.4° | 180.0° |
| O2 | C1 | H1 | H2 | 120.0° | 119.9° |
| O2 | C1 | H1 | H3 | 120.0° | 120.0° |
| O2 | C1 | H2 | H3 | 120.0° | 120.0° |
| O2 | C3 | C9 | C7 | 179.8° | 179.8° |
| C3 | O2 | C1 | H1 | 180.0° | 60.0° |
| C3 | O2 | C1 | H2 | 60.0° | 180.0° |
| C3 | O2 | C1 | H3 | 60.0° | 60.0° |
| O2 | C3 | C4 | H4 | 0.2° | 0.0° |
| O2 | C3 | C9 | H14 | 0.2° | 0.1° |
| C3 | C9 | C7 | H14 | 180.0° | 179.7° |
| C3 | C9 | C7 | CL8 | 179.9° | 179.7° |
| C9 | C3 | C4 | H4 | 179.9° | 179.7° |
| CL8 | C7 | C9 | H14 | 0.1° | 0.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C4 | C5 | H5 | 0.4° | 0.0° |
| H9 | C23 | C24 | H10 | 57.7° | 57.7° |
| H9 | C23 | C24 | H11 | 177.4° | 177.7° |
| H9 | C23 | C28 | H20 | 55.0° | 177.7° |
| H9 | C23 | C28 | H21 | 174.4° | 57.6° |
| H10 | C24 | C25 | H16 | 60.2° | 59.1° |
| H10 | C24 | C25 | H17 | 60.6° | 60.9° |
| H11 | C24 | C25 | H16 | 59.5° | 179.3° |
| H11 | C24 | C25 | H17 | 179.6° | 59.2° |
| H12 | C27 | N26 | H18 | 60.8° | 177.7° |
| H12 | C27 | C28 | H20 | 65.2° | 179.3° |
| H12 | C27 | C28 | H21 | 54.2° | 59.1° |
| H13 | C27 | N26 | H18 | 178.8° | 57.6° |
| H13 | C27 | C28 | H20 | 55.2° | 59.3° |
| H13 | C27 | C28 | H21 | 174.6° | 60.9° |
| H16 | C25 | N26 | H18 | 63.3° | 177.7° |
| H17 | C25 | N26 | H18 | 175.9° | 57.7° |
