EGO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| O12 | C14 | doub | 1.22Å | 1.22Å | |
| C9 | O10 | sing | 1.43Å | 1.44Å | |
| O10 | C11 | sing | 1.36Å | 1.39Å | |
| C14 | O13 | sing | 1.35Å | 1.35Å | |
| C14 | C15 | sing | 1.47Å | 1.47Å | |
| C11 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
| F21 | C26 | sing | 1.35Å | 1.34Å | |
| C1 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | N20 | sing | 1.40Å | 1.39Å | |
| C26 | C27 | doub | 1.38Å | 1.37Å | Aromatic |
| C26 | C25 | sing | 1.39Å | 1.38Å | Aromatic |
| C27 | C28 | sing | 1.39Å | 1.38Å | Aromatic |
| CL1 | C25 | sing | 1.74Å | 1.73Å | |
| N20 | N19 | sing | 1.40Å | 1.34Å | Aromatic |
| N20 | C29 | sing | 1.37Å | 1.37Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| N19 | C18 | doub | 1.31Å | 1.34Å | Aromatic |
| C28 | C29 | sing | 1.48Å | 1.44Å | |
| C28 | C23 | doub | 1.39Å | 1.38Å | Aromatic |
| C29 | C30 | doub | 1.37Å | 1.38Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C30 | sing | 1.40Å | 1.42Å | Aromatic |
| C30 | C31 | sing | 1.51Å | 1.47Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C23 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C24 | H9 | sing | 1.08Å | 1.08Å | |
| C27 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C31 | H13 | sing | 1.09Å | 1.10Å | |
| C31 | H14 | sing | 1.09Å | 1.10Å | |
| C31 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| O13 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C6 | 119.8° | 120.0° |
| C5 | C4 | C3 | 119.4° | 120.0° |
| C4 | C5 | H1 | 120.1° | 120.0° |
| C5 | C4 | H2 | 120.3° | 120.0° |
| C5 | C6 | C7 | 120.5° | 120.0° |
| C6 | C5 | H1 | 120.1° | 120.0° |
| C5 | C6 | H3 | 119.8° | 120.0° |
| C4 | C3 | C8 | 121.5° | 120.0° |
| C3 | C4 | H2 | 120.3° | 120.0° |
| C4 | C3 | H5 | 119.2° | 120.0° |
| C6 | C7 | C8 | 120.2° | 120.0° |
| C7 | C6 | H3 | 119.8° | 120.0° |
| C6 | C7 | H6 | 119.9° | 120.0° |
| C3 | C8 | C7 | 118.6° | 120.0° |
| C3 | C8 | C9 | 120.6° | 120.0° |
| C8 | C3 | H5 | 119.3° | 120.0° |
| C7 | C8 | C9 | 120.8° | 120.0° |
| C8 | C7 | H6 | 119.9° | 120.0° |
| C8 | C9 | O10 | 109.5° | 109.5° |
| C8 | C9 | H16 | 109.5° | 109.5° |
| C8 | C9 | H17 | 109.5° | 109.5° |
| O12 | C14 | O13 | 125.0° | 120.0° |
| O12 | C14 | C15 | 124.1° | 120.0° |
| C9 | O10 | C11 | 110.5° | 117.0° |
| O10 | C9 | H16 | 109.5° | 109.4° |
| O10 | C9 | H17 | 109.5° | 109.5° |
| O10 | C11 | C15 | 123.0° | 120.1° |
| O10 | C11 | C2 | 116.7° | 120.0° |
| O13 | C14 | C15 | 110.9° | 120.0° |
| C14 | O13 | H18 | 109.5° | 117.0° |
| C14 | C15 | C11 | 122.1° | 120.2° |
| C14 | C15 | C16 | 116.4° | 120.2° |
| C15 | C11 | C2 | 120.3° | 119.9° |
| C11 | C15 | C16 | 121.5° | 119.6° |
| C11 | C2 | C1 | 118.2° | 120.1° |
| C11 | C2 | H8 | 120.9° | 120.0° |
| C15 | C16 | C17 | 117.3° | 119.8° |
| C15 | C16 | H11 | 121.4° | 120.0° |
| C2 | C1 | C17 | 121.0° | 120.3° |
| C2 | C1 | H7 | 119.5° | 119.8° |
| C1 | C2 | H8 | 120.9° | 119.9° |
| C16 | C17 | C1 | 121.7° | 120.2° |
| C16 | C17 | N20 | 119.9° | 119.9° |
| C17 | C16 | H11 | 121.3° | 120.1° |
| F21 | C26 | C27 | 119.1° | 120.0° |
| F21 | C26 | C25 | 120.7° | 120.0° |
| C1 | C17 | N20 | 118.3° | 119.9° |
| C17 | C1 | H7 | 119.5° | 119.9° |
| C17 | N20 | N19 | 120.8° | 126.1° |
| C17 | N20 | C29 | 125.7° | 126.2° |
| C27 | C26 | C25 | 120.1° | 120.0° |
| C26 | C27 | C28 | 120.0° | 119.9° |
| C26 | C27 | H10 | 120.0° | 120.0° |
| C26 | C25 | CL1 | 119.5° | 119.9° |
| C26 | C25 | C24 | 120.1° | 120.3° |
| C27 | C28 | C29 | 117.9° | 120.1° |
| C27 | C28 | C23 | 120.1° | 119.8° |
| C28 | C27 | H10 | 120.0° | 120.1° |
| CL1 | C25 | C24 | 120.4° | 119.9° |
| N19 | N20 | C29 | 113.4° | 107.7° |
| N20 | N19 | C18 | 104.1° | 108.5° |
| N20 | C29 | C28 | 122.8° | 126.4° |
| N20 | C29 | C30 | 105.9° | 107.3° |
| C25 | C24 | C23 | 119.6° | 120.1° |
| C25 | C24 | H9 | 120.2° | 120.0° |
| N19 | C18 | C30 | 112.2° | 108.6° |
| N19 | C18 | H12 | 123.9° | 125.7° |
| C29 | C28 | C23 | 121.9° | 120.1° |
| C28 | C29 | C30 | 131.3° | 126.3° |
| C28 | C23 | C24 | 120.0° | 119.9° |
| C28 | C23 | H4 | 120.0° | 120.1° |
| C29 | C30 | C18 | 104.4° | 107.9° |
| C29 | C30 | C31 | 129.7° | 126.1° |
| C24 | C23 | H4 | 120.0° | 120.0° |
| C23 | C24 | H9 | 120.2° | 119.9° |
| C18 | C30 | C31 | 125.8° | 126.0° |
| C30 | C18 | H12 | 123.9° | 125.7° |
| C30 | C31 | H13 | 109.5° | 109.5° |
| C30 | C31 | H14 | 109.5° | 109.5° |
| C30 | C31 | H15 | 109.4° | 109.5° |
| H13 | C31 | H14 | 109.5° | 109.4° |
| H13 | C31 | H15 | 109.5° | 109.5° |
| H14 | C31 | H15 | 109.5° | 109.5° |
| H16 | C9 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C6 | H1 | 180.0° | 179.8° |
| C5 | C4 | C3 | H2 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.3° | 0.1° |
| C5 | C4 | C3 | C8 | 0.4° | 0.1° |
| C4 | C5 | C6 | H3 | 179.7° | 180.0° |
| C5 | C4 | C3 | H5 | 179.6° | 180.0° |
| C6 | C5 | C4 | C3 | 0.0° | 0.0° |
| C5 | C6 | C7 | H3 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.1° | 0.0° |
| C6 | C5 | C4 | H2 | 180.0° | 179.9° |
| C5 | C6 | C7 | H6 | 179.9° | 179.9° |
| C4 | C3 | C8 | H5 | 180.0° | 179.9° |
| C4 | C3 | C8 | C7 | 0.5° | 0.1° |
| C4 | C3 | C8 | C9 | 179.3° | 180.0° |
| C3 | C4 | C5 | H1 | 180.0° | 179.8° |
| C6 | C7 | C8 | C3 | 0.3° | 0.1° |
| C6 | C7 | C8 | H6 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 179.6° | 179.9° |
| C7 | C6 | C5 | H1 | 179.7° | 179.7° |
| C3 | C8 | C7 | C9 | 179.9° | 179.8° |
| C3 | C8 | C9 | O10 | 65.2° | 90.1° |
| C8 | C3 | C4 | H2 | 179.6° | 179.9° |
| C3 | C8 | C7 | H6 | 179.7° | 180.0° |
| C3 | C8 | C9 | H16 | 174.8° | 150.0° |
| C3 | C8 | C9 | H17 | 54.8° | 29.9° |
| C7 | C8 | C9 | O10 | 114.7° | 90.1° |
| C8 | C7 | C6 | H3 | 179.9° | 179.9° |
| C7 | C8 | C3 | H5 | 179.5° | 179.9° |
| C7 | C8 | C9 | H16 | 5.3° | 29.8° |
| C7 | C8 | C9 | H17 | 125.3° | 149.9° |
| C8 | C9 | O10 | H16 | 120.0° | 120.0° |
| C8 | C9 | O10 | H17 | 120.0° | 120.0° |
| C8 | C9 | O10 | C11 | 179.7° | 179.9° |
| C9 | C8 | C3 | H5 | 0.7° | 0.1° |
| C9 | C8 | C7 | H6 | 0.4° | 0.2° |
| C8 | C9 | H16 | H17 | 120.0° | 120.1° |
| O12 | C14 | O13 | C15 | 177.3° | 180.0° |
| O12 | C14 | C15 | C11 | 44.6° | 0.6° |
| O12 | C14 | C15 | C16 | 136.4° | 180.0° |
| O12 | C14 | O13 | H18 | 0.0° | 0.0° |
| C9 | O10 | C11 | C15 | 113.7° | 180.0° |
| C9 | O10 | C11 | C2 | 67.4° | 0.4° |
| O10 | C9 | H16 | H17 | 120.0° | 120.0° |
| O10 | C11 | C15 | C14 | 0.6° | 0.7° |
| O10 | C11 | C15 | C2 | 178.8° | 179.6° |
| O10 | C11 | C15 | C16 | 179.6° | 180.0° |
| O10 | C11 | C2 | C1 | 179.3° | 179.7° |
| O10 | C11 | C2 | H8 | 0.7° | 0.3° |
| C11 | O10 | C9 | H16 | 60.3° | 60.1° |
| C11 | O10 | C9 | H17 | 59.7° | 59.9° |
| O13 | C14 | C15 | C11 | 138.1° | 179.4° |
| O13 | C14 | C15 | C16 | 40.9° | 0.0° |
| C14 | C15 | C11 | C16 | 179.0° | 179.4° |
| C14 | C15 | C11 | C2 | 179.4° | 179.7° |
| C14 | C15 | C16 | C17 | 179.6° | 180.0° |
| C14 | C15 | C16 | H11 | 0.3° | 0.6° |
| C15 | C14 | O13 | H18 | 177.4° | 180.0° |
| C15 | C11 | C2 | C1 | 0.4° | 0.0° |
| C11 | C15 | C16 | C17 | 1.3° | 0.6° |
| C15 | C11 | C2 | H8 | 179.6° | 180.0° |
| C11 | C15 | C16 | H11 | 178.7° | 180.0° |
| C2 | C11 | C15 | C16 | 1.7° | 0.3° |
| C11 | C2 | C1 | H8 | 180.0° | 180.0° |
| C11 | C2 | C1 | C17 | 1.1° | 0.0° |
| C11 | C2 | C1 | H7 | 178.9° | 179.7° |
| C15 | C16 | C17 | H11 | 180.0° | 179.4° |
| C15 | C16 | C17 | C1 | 0.2° | 0.6° |
| C15 | C16 | C17 | N20 | 177.5° | 179.4° |
| C2 | C1 | C17 | C16 | 1.4° | 0.3° |
| C2 | C1 | C17 | H7 | 180.0° | 179.7° |
| C2 | C1 | C17 | N20 | 176.3° | 179.7° |
| C16 | C17 | C1 | N20 | 177.7° | 180.0° |
| C16 | C17 | N20 | N19 | 47.4° | 35.1° |
| C16 | C17 | N20 | C29 | 136.8° | 144.5° |
| C16 | C17 | C1 | H7 | 178.6° | 180.0° |
| F21 | C26 | C27 | C25 | 178.3° | 179.7° |
| F21 | C26 | C27 | C28 | 179.7° | 180.0° |
| F21 | C26 | C25 | CL1 | 0.6° | 0.4° |
| F21 | C26 | C25 | C24 | 179.6° | 180.0° |
| F21 | C26 | C27 | H10 | 0.3° | 0.0° |
| C1 | C17 | N20 | N19 | 134.8° | 144.9° |
| C1 | C17 | N20 | C29 | 41.0° | 35.5° |
| C17 | C1 | C2 | H8 | 178.9° | 180.0° |
| C1 | C17 | C16 | H11 | 179.8° | 180.0° |
| C17 | N20 | N19 | C29 | 176.3° | 179.6° |
| C17 | N20 | N19 | C18 | 175.4° | 180.0° |
| C17 | N20 | C29 | C28 | 6.6° | 0.2° |
| C17 | N20 | C29 | C30 | 175.6° | 179.9° |
| N20 | C17 | C1 | H7 | 3.7° | 0.0° |
| N20 | C17 | C16 | H11 | 2.5° | 0.0° |
| C26 | C27 | C28 | H10 | 180.0° | 180.0° |
| C27 | C26 | C25 | CL1 | 178.9° | 179.9° |
| C27 | C26 | C25 | C24 | 1.3° | 0.3° |
| C26 | C27 | C28 | C29 | 178.4° | 180.0° |
| C26 | C27 | C28 | C23 | 0.4° | 0.0° |
| C25 | C26 | C27 | C28 | 1.4° | 0.3° |
| C26 | C25 | CL1 | C24 | 179.8° | 179.6° |
| C26 | C25 | C24 | C23 | 0.3° | 0.1° |
| C26 | C25 | C24 | H9 | 179.7° | 180.0° |
| C25 | C26 | C27 | H10 | 178.6° | 179.7° |
| C27 | C28 | C29 | N20 | 41.2° | 135.0° |
| C27 | C28 | C29 | C23 | 177.9° | 179.9° |
| C27 | C28 | C29 | C30 | 136.0° | 44.9° |
| C27 | C28 | C23 | C24 | 0.7° | 0.2° |
| C27 | C28 | C23 | H4 | 179.3° | 180.0° |
| CL1 | C25 | C24 | C23 | 180.0° | 179.7° |
| CL1 | C25 | C24 | H9 | 0.0° | 0.4° |
| N19 | N20 | C29 | C28 | 177.4° | 179.8° |
| N19 | N20 | C29 | C30 | 0.5° | 0.2° |
| N20 | N19 | C18 | C30 | 1.0° | 0.3° |
| N20 | N19 | C18 | H12 | 179.0° | 179.9° |
| C29 | N20 | N19 | C18 | 0.9° | 0.4° |
| N20 | C29 | C28 | C30 | 177.3° | 180.0° |
| N20 | C29 | C28 | C23 | 140.8° | 44.9° |
| N20 | C29 | C30 | C18 | 0.1° | 0.0° |
| N20 | C29 | C30 | C31 | 179.3° | 180.0° |
| C25 | C24 | C23 | C28 | 0.7° | 0.2° |
| C25 | C24 | C23 | H9 | 180.0° | 179.9° |
| C25 | C24 | C23 | H4 | 179.2° | 180.0° |
| N19 | C18 | C30 | C29 | 0.7° | 0.2° |
| N19 | C18 | C30 | H12 | 180.0° | 179.8° |
| N19 | C18 | C30 | C31 | 178.8° | 179.7° |
| C29 | C28 | C23 | C24 | 177.2° | 179.7° |
| C28 | C29 | C30 | C18 | 177.7° | 180.0° |
| C28 | C29 | C30 | C31 | 1.7° | 0.1° |
| C29 | C28 | C23 | H4 | 2.8° | 0.1° |
| C29 | C28 | C27 | H10 | 1.6° | 0.0° |
| C23 | C28 | C29 | C30 | 41.9° | 135.1° |
| C28 | C23 | C24 | H4 | 180.0° | 179.8° |
| C28 | C23 | C24 | H9 | 179.3° | 179.8° |
| C23 | C28 | C27 | H10 | 179.6° | 179.9° |
| C29 | C30 | C18 | C31 | 179.5° | 179.9° |
| C29 | C30 | C18 | H12 | 179.3° | 180.0° |
| C29 | C30 | C31 | H13 | 89.6° | 89.9° |
| C29 | C30 | C31 | H14 | 150.4° | 30.1° |
| C29 | C30 | C31 | H15 | 30.4° | 150.1° |
| C18 | C30 | C31 | H13 | 89.7° | 90.0° |
| C18 | C30 | C31 | H14 | 30.3° | 150.0° |
| C18 | C30 | C31 | H15 | 150.3° | 30.0° |
| C31 | C30 | C18 | H12 | 1.2° | 0.1° |
| C30 | C31 | H13 | H14 | 120.0° | 120.0° |
| C30 | C31 | H13 | H15 | 120.0° | 120.0° |
| C30 | C31 | H14 | H15 | 120.0° | 120.0° |
| H1 | C5 | C4 | H2 | 0.0° | 0.3° |
| H1 | C5 | C6 | H3 | 0.3° | 0.2° |
| H2 | C4 | C3 | H5 | 0.4° | 0.0° |
| H3 | C6 | C7 | H6 | 0.1° | 0.0° |
| H4 | C23 | C24 | H9 | 0.8° | 0.1° |
| H7 | C1 | C2 | H8 | 1.1° | 0.3° |
| H13 | C31 | H14 | H15 | 120.0° | 120.0° |
