A1ECS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O02 | sing | 1.43Å | 1.40Å | |
| F27 | C24 | sing | 1.35Å | 1.35Å | |
| O02 | C03 | sing | 1.36Å | 1.40Å | |
| C24 | C25 | doub | 1.39Å | 1.37Å | Aromatic |
| C24 | C23 | sing | 1.39Å | 1.38Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.37Å | Aromatic |
| C03 | C04 | doub | 1.37Å | 1.38Å | Aromatic |
| C03 | C08 | sing | 1.40Å | 1.39Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.40Å | Aromatic |
| C26 | C21 | doub | 1.40Å | 1.38Å | Aromatic |
| C08 | C07 | doub | 1.36Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.40Å | 1.37Å | Aromatic |
| C21 | C19 | sing | 1.48Å | 1.51Å | |
| C05 | C12 | doub | 1.41Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.42Å | 1.36Å | Aromatic |
| C12 | C11 | sing | 1.36Å | 1.37Å | Aromatic |
| C07 | C06 | sing | 1.41Å | 1.40Å | Aromatic |
| C06 | C09 | doub | 1.40Å | 1.39Å | Aromatic |
| C19 | O20 | doub | 1.22Å | 1.17Å | |
| C19 | N17 | sing | 1.35Å | 1.42Å | |
| C11 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
| C09 | C10 | sing | 1.37Å | 1.38Å | Aromatic |
| N17 | C16 | sing | 1.48Å | 1.47Å | |
| N17 | C18 | sing | 1.48Å | 1.46Å | |
| C16 | C15 | sing | 1.54Å | 1.45Å | |
| C10 | O13 | sing | 1.36Å | 1.40Å | |
| C18 | C15 | sing | 1.54Å | 1.47Å | |
| O13 | C14 | sing | 1.43Å | 1.40Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C15 | C28 | sing | 1.51Å | 1.50Å | |
| O30 | C28 | doub | 1.21Å | 1.26Å | |
| C28 | O29 | sing | 1.34Å | 1.25Å | |
| C22 | H1 | sing | 1.08Å | 1.08Å | |
| C26 | H2 | sing | 1.08Å | 1.08Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.08Å | 1.08Å | |
| C07 | H7 | sing | 1.08Å | 1.08Å | |
| C08 | H8 | sing | 1.08Å | 1.08Å | |
| C09 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.08Å | 1.08Å | |
| C25 | H19 | sing | 1.08Å | 1.08Å | |
| O29 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 113.9° | 117.0° |
| O02 | C01 | H3 | 109.5° | 109.5° |
| O02 | C01 | H4 | 109.4° | 109.4° |
| O02 | C01 | H5 | 109.5° | 109.5° |
| F27 | C24 | C25 | 119.5° | 119.9° |
| F27 | C24 | C23 | 119.3° | 119.9° |
| O02 | C03 | C04 | 119.4° | 119.6° |
| O02 | C03 | C08 | 120.6° | 119.5° |
| C25 | C24 | C23 | 121.1° | 120.3° |
| C24 | C25 | C26 | 118.6° | 120.1° |
| C24 | C25 | H19 | 120.7° | 119.9° |
| C24 | C23 | C22 | 120.3° | 120.1° |
| C24 | C23 | H18 | 119.9° | 119.9° |
| C25 | C26 | C21 | 120.5° | 119.9° |
| C25 | C26 | H2 | 119.7° | 120.1° |
| C26 | C25 | H19 | 120.7° | 119.9° |
| C04 | C03 | C08 | 120.0° | 120.9° |
| C03 | C04 | C05 | 119.5° | 119.6° |
| C03 | C04 | H6 | 120.2° | 120.2° |
| C03 | C08 | C07 | 120.3° | 120.9° |
| C03 | C08 | H8 | 119.9° | 119.5° |
| C23 | C22 | C21 | 118.8° | 119.9° |
| C23 | C22 | H1 | 120.6° | 120.1° |
| C22 | C23 | H18 | 119.8° | 120.0° |
| C04 | C05 | C12 | 118.7° | 121.2° |
| C04 | C05 | C06 | 120.7° | 119.4° |
| C05 | C04 | H6 | 120.2° | 120.2° |
| C26 | C21 | C22 | 120.7° | 119.8° |
| C26 | C21 | C19 | 119.7° | 120.1° |
| C21 | C26 | H2 | 119.7° | 120.1° |
| C08 | C07 | C06 | 119.3° | 119.7° |
| C08 | C07 | H7 | 120.3° | 120.1° |
| C07 | C08 | H8 | 119.8° | 119.5° |
| C22 | C21 | C19 | 119.6° | 120.1° |
| C21 | C22 | H1 | 120.6° | 120.1° |
| C21 | C19 | O20 | 121.0° | 120.0° |
| C21 | C19 | N17 | 119.3° | 120.0° |
| C12 | C05 | C06 | 120.6° | 119.4° |
| C05 | C12 | C11 | 119.1° | 119.7° |
| C05 | C12 | H11 | 120.5° | 120.1° |
| C05 | C06 | C07 | 120.2° | 119.4° |
| C05 | C06 | C09 | 120.3° | 119.4° |
| C12 | C11 | C10 | 120.7° | 120.9° |
| C12 | C11 | H10 | 119.6° | 119.6° |
| C11 | C12 | H11 | 120.5° | 120.1° |
| C07 | C06 | C09 | 119.5° | 121.2° |
| C06 | C07 | H7 | 120.3° | 120.1° |
| C06 | C09 | C10 | 119.2° | 119.6° |
| C06 | C09 | H9 | 120.4° | 120.2° |
| O20 | C19 | N17 | 119.7° | 120.0° |
| C19 | N17 | C16 | 134.0° | 134.5° |
| C19 | N17 | C18 | 135.8° | 134.5° |
| C11 | C10 | C09 | 120.2° | 120.9° |
| C11 | C10 | O13 | 119.4° | 119.6° |
| C10 | C11 | H10 | 119.6° | 119.5° |
| C09 | C10 | O13 | 120.5° | 119.5° |
| C10 | C09 | H9 | 120.4° | 120.2° |
| C16 | N17 | C18 | 90.2° | 91.0° |
| N17 | C16 | C15 | 88.0° | 86.1° |
| N17 | C16 | H14 | 114.6° | 113.8° |
| N17 | C16 | H15 | 114.6° | 113.9° |
| N17 | C18 | C15 | 87.7° | 86.0° |
| N17 | C18 | H16 | 114.6° | 113.8° |
| N17 | C18 | H17 | 114.6° | 113.9° |
| C16 | C15 | C18 | 90.6° | 86.4° |
| C16 | C15 | C14 | 110.6° | 113.8° |
| C16 | C15 | C28 | 111.5° | 113.7° |
| C15 | C16 | H14 | 114.5° | 113.7° |
| C15 | C16 | H15 | 114.5° | 113.8° |
| C10 | O13 | C14 | 115.0° | 117.0° |
| C18 | C15 | C14 | 114.1° | 113.8° |
| C18 | C15 | C28 | 109.0° | 113.7° |
| C15 | C18 | H16 | 114.6° | 113.8° |
| C15 | C18 | H17 | 114.6° | 113.7° |
| O13 | C14 | C15 | 108.6° | 109.5° |
| O13 | C14 | H12 | 109.7° | 109.5° |
| O13 | C14 | H13 | 109.7° | 109.5° |
| C14 | C15 | C28 | 117.8° | 113.0° |
| C15 | C14 | H12 | 109.7° | 109.4° |
| C15 | C14 | H13 | 109.7° | 109.4° |
| C15 | C28 | O30 | 120.7° | 120.0° |
| C15 | C28 | O29 | 118.8° | 120.0° |
| O30 | C28 | O29 | 120.5° | 120.0° |
| C28 | O29 | H20 | 109.5° | 117.0° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H5 | 109.4° | 109.5° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H12 | C14 | H13 | 109.5° | 109.5° |
| H14 | C16 | H15 | 109.5° | 113.0° |
| H16 | C18 | H17 | 109.5° | 113.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | C04 | 9.1° | 180.0° |
| C01 | O02 | C03 | C08 | 170.9° | 0.0° |
| O02 | C01 | H3 | H4 | 120.0° | 119.9° |
| O02 | C01 | H3 | H5 | 120.0° | 120.0° |
| O02 | C01 | H4 | H5 | 120.0° | 120.0° |
| F27 | C24 | C25 | C23 | 179.6° | 179.7° |
| F27 | C24 | C25 | C26 | 179.9° | 180.0° |
| F27 | C24 | C23 | C22 | 179.9° | 180.0° |
| F27 | C24 | C23 | H18 | 0.1° | 0.3° |
| F27 | C24 | C25 | H19 | 0.1° | 0.3° |
| O02 | C03 | C04 | C08 | 180.0° | 180.0° |
| O02 | C03 | C04 | C05 | 179.7° | 180.0° |
| O02 | C03 | C08 | C07 | 179.6° | 180.0° |
| C03 | O02 | C01 | H3 | 180.0° | 180.0° |
| C03 | O02 | C01 | H4 | 60.0° | 60.0° |
| C03 | O02 | C01 | H5 | 60.0° | 60.0° |
| O02 | C03 | C04 | H6 | 0.3° | 0.1° |
| O02 | C03 | C08 | H8 | 0.4° | 0.0° |
| C24 | C25 | C26 | H19 | 180.0° | 179.8° |
| C25 | C24 | C23 | C22 | 0.3° | 0.3° |
| C24 | C25 | C26 | C21 | 0.5° | 0.0° |
| C24 | C25 | C26 | H2 | 179.5° | 180.0° |
| C25 | C24 | C23 | H18 | 179.7° | 180.0° |
| C23 | C24 | C25 | C26 | 0.5° | 0.2° |
| C24 | C23 | C22 | H18 | 180.0° | 179.7° |
| C24 | C23 | C22 | C21 | 0.1° | 0.0° |
| C24 | C23 | C22 | H1 | 179.9° | 180.0° |
| C23 | C24 | C25 | H19 | 179.5° | 180.0° |
| C25 | C26 | C21 | H2 | 180.0° | 180.0° |
| C25 | C26 | C21 | C22 | 0.4° | 0.2° |
| C25 | C26 | C21 | C19 | 179.5° | 180.0° |
| C03 | C04 | C05 | H6 | 180.0° | 179.8° |
| C04 | C03 | C08 | C07 | 0.4° | 0.0° |
| C03 | C04 | C05 | C12 | 179.5° | 179.9° |
| C03 | C04 | C05 | C06 | 0.0° | 0.0° |
| C04 | C03 | C08 | H8 | 179.6° | 180.0° |
| C08 | C03 | C04 | C05 | 0.3° | 0.1° |
| C03 | C08 | C07 | H8 | 180.0° | 180.0° |
| C03 | C08 | C07 | C06 | 0.2° | 0.0° |
| C08 | C03 | C04 | H6 | 179.7° | 179.9° |
| C03 | C08 | C07 | H7 | 179.9° | 180.0° |
| C23 | C22 | C21 | C26 | 0.2° | 0.2° |
| C23 | C22 | C21 | H1 | 180.0° | 180.0° |
| C23 | C22 | C21 | C19 | 179.3° | 180.0° |
| C04 | C05 | C12 | C06 | 179.5° | 179.8° |
| C04 | C05 | C12 | C11 | 179.8° | 180.0° |
| C04 | C05 | C06 | C07 | 0.3° | 0.0° |
| C04 | C05 | C06 | C09 | 179.6° | 180.0° |
| C04 | C05 | C12 | H11 | 0.2° | 0.2° |
| C26 | C21 | C22 | C19 | 179.1° | 179.7° |
| C26 | C21 | C19 | O20 | 124.9° | 171.8° |
| C26 | C21 | C19 | N17 | 54.2° | 8.2° |
| C26 | C21 | C22 | H1 | 179.9° | 179.8° |
| C21 | C26 | C25 | H19 | 179.5° | 179.8° |
| C08 | C07 | C06 | C05 | 0.2° | 0.0° |
| C08 | C07 | C06 | H7 | 180.0° | 180.0° |
| C08 | C07 | C06 | C09 | 179.7° | 180.0° |
| C22 | C21 | C19 | O20 | 54.3° | 8.0° |
| C22 | C21 | C19 | N17 | 126.6° | 172.1° |
| C22 | C21 | C26 | H2 | 179.7° | 179.8° |
| C21 | C22 | C23 | H18 | 179.9° | 179.7° |
| C21 | C19 | O20 | N17 | 179.1° | 180.0° |
| C21 | C19 | N17 | C16 | 0.9° | 177.1° |
| C21 | C19 | N17 | C18 | 179.4° | 2.9° |
| C19 | C21 | C22 | H1 | 0.7° | 0.0° |
| C19 | C21 | C26 | H2 | 0.5° | 0.0° |
| C05 | C12 | C11 | H11 | 180.0° | 179.8° |
| C12 | C05 | C06 | C07 | 179.7° | 179.8° |
| C12 | C05 | C06 | C09 | 0.1° | 0.2° |
| C05 | C12 | C11 | C10 | 0.1° | 0.0° |
| C12 | C05 | C04 | H6 | 0.5° | 0.3° |
| C05 | C12 | C11 | H10 | 179.9° | 179.9° |
| C06 | C05 | C12 | C11 | 0.3° | 0.2° |
| C05 | C06 | C07 | C09 | 179.9° | 180.0° |
| C05 | C06 | C09 | C10 | 0.2° | 0.1° |
| C06 | C05 | C04 | H6 | 180.0° | 179.9° |
| C05 | C06 | C07 | H7 | 179.8° | 180.0° |
| C05 | C06 | C09 | H9 | 179.8° | 180.0° |
| C06 | C05 | C12 | H11 | 179.7° | 180.0° |
| C12 | C11 | C10 | H10 | 180.0° | 179.9° |
| C12 | C11 | C10 | C09 | 0.3° | 0.2° |
| C12 | C11 | C10 | O13 | 179.5° | 180.0° |
| C07 | C06 | C09 | C10 | 179.9° | 180.0° |
| C06 | C07 | C08 | H8 | 179.8° | 180.0° |
| C07 | C06 | C09 | H9 | 0.1° | 0.0° |
| C06 | C09 | C10 | C11 | 0.4° | 0.2° |
| C06 | C09 | C10 | H9 | 180.0° | 179.9° |
| C06 | C09 | C10 | O13 | 179.4° | 180.0° |
| C09 | C06 | C07 | H7 | 0.3° | 0.0° |
| O20 | C19 | N17 | C16 | 180.0° | 2.9° |
| O20 | C19 | N17 | C18 | 0.3° | 177.0° |
| C19 | N17 | C16 | C18 | 179.8° | 180.0° |
| C19 | N17 | C16 | C15 | 165.5° | 155.3° |
| C19 | N17 | C18 | C15 | 165.7° | 155.3° |
| C19 | N17 | C16 | H14 | 49.3° | 41.1° |
| C19 | N17 | C16 | H15 | 78.4° | 90.4° |
| C19 | N17 | C18 | H16 | 78.2° | 90.4° |
| C19 | N17 | C18 | H17 | 49.6° | 41.2° |
| C11 | C10 | C09 | O13 | 179.8° | 179.7° |
| C11 | C10 | O13 | C14 | 1.8° | 0.3° |
| C11 | C10 | C09 | H9 | 179.6° | 179.8° |
| C10 | C11 | C12 | H11 | 179.9° | 179.8° |
| C09 | C10 | O13 | C14 | 177.9° | 180.0° |
| C09 | C10 | C11 | H10 | 179.7° | 179.7° |
| N17 | C16 | C15 | H14 | 116.2° | 114.3° |
| N17 | C16 | C15 | H15 | 116.2° | 114.4° |
| C16 | N17 | C18 | C15 | 14.1° | 24.7° |
| N17 | C16 | C15 | C14 | 130.3° | 90.8° |
| N17 | C16 | C15 | C28 | 96.5° | 138.1° |
| N17 | C16 | H14 | H15 | 130.2° | 131.9° |
| C16 | N17 | C18 | H16 | 102.0° | 89.6° |
| C16 | N17 | C18 | H17 | 130.2° | 138.9° |
| N17 | C18 | C15 | H16 | 116.1° | 114.3° |
| N17 | C18 | C15 | H17 | 116.1° | 114.4° |
| N17 | C18 | C15 | C14 | 127.3° | 90.8° |
| N17 | C18 | C15 | C28 | 98.7° | 138.0° |
| C18 | N17 | C16 | H14 | 130.5° | 138.9° |
| C18 | N17 | C16 | H15 | 101.8° | 89.6° |
| N17 | C18 | H16 | H17 | 130.4° | 132.0° |
| C16 | C15 | C18 | C14 | 113.0° | 114.4° |
| C16 | C15 | C18 | C28 | 113.1° | 114.3° |
| C16 | C15 | C14 | O13 | 61.2° | 178.1° |
| C16 | C15 | C14 | C28 | 130.0° | 131.6° |
| C16 | C15 | C28 | O30 | 17.5° | 1.9° |
| C16 | C15 | C28 | O29 | 160.5° | 178.0° |
| C16 | C15 | C14 | H12 | 179.0° | 61.9° |
| C16 | C15 | C14 | H13 | 58.7° | 58.1° |
| C15 | C16 | H14 | H15 | 130.2° | 131.7° |
| C16 | C15 | C18 | H16 | 101.8° | 90.6° |
| C16 | C15 | C18 | H17 | 130.4° | 138.0° |
| C10 | O13 | C14 | C15 | 117.4° | 180.0° |
| O13 | C10 | C09 | H9 | 0.6° | 0.1° |
| O13 | C10 | C11 | H10 | 0.5° | 0.0° |
| C10 | O13 | C14 | H12 | 122.7° | 60.0° |
| C10 | O13 | C14 | H13 | 2.4° | 60.0° |
| C18 | C15 | C14 | O13 | 161.6° | 81.3° |
| C18 | C15 | C14 | C28 | 129.7° | 131.6° |
| C18 | C15 | C28 | O30 | 116.0° | 98.7° |
| C18 | C15 | C28 | O29 | 62.1° | 81.3° |
| C18 | C15 | C14 | H12 | 78.6° | 158.7° |
| C18 | C15 | C14 | H13 | 41.7° | 38.7° |
| C18 | C15 | C16 | H14 | 130.4° | 138.0° |
| C18 | C15 | C16 | H15 | 102.0° | 90.7° |
| C15 | C18 | H16 | H17 | 130.4° | 131.6° |
| O13 | C14 | C15 | H12 | 119.9° | 120.0° |
| O13 | C14 | C15 | H13 | 119.9° | 120.0° |
| O13 | C14 | C15 | C28 | 68.8° | 50.4° |
| O13 | C14 | H12 | H13 | 120.4° | 120.1° |
| C14 | C15 | C28 | O30 | 112.0° | 129.7° |
| C14 | C15 | C28 | O29 | 69.9° | 50.4° |
| C15 | C14 | H12 | H13 | 120.4° | 120.0° |
| C14 | C15 | C16 | H14 | 113.5° | 23.5° |
| C14 | C15 | C16 | H15 | 14.1° | 154.9° |
| C14 | C15 | C18 | H16 | 11.2° | 155.0° |
| C14 | C15 | C18 | H17 | 116.6° | 23.6° |
| C15 | C28 | O30 | O29 | 178.0° | 180.0° |
| C28 | C15 | C14 | H12 | 51.1° | 69.7° |
| C28 | C15 | C14 | H13 | 171.4° | 170.3° |
| C28 | C15 | C16 | H14 | 19.7° | 107.7° |
| C28 | C15 | C16 | H15 | 147.3° | 23.7° |
| C28 | C15 | C18 | H16 | 145.2° | 23.7° |
| C28 | C15 | C18 | H17 | 17.3° | 107.6° |
| C15 | C28 | O29 | H20 | 178.0° | 180.0° |
| O30 | C28 | O29 | H20 | 0.0° | 0.0° |
| H1 | C22 | C23 | H18 | 0.1° | 0.3° |
| H2 | C26 | C25 | H19 | 0.5° | 0.2° |
| H3 | C01 | H4 | H5 | 120.0° | 120.1° |
| H7 | C07 | C08 | H8 | 0.1° | 0.0° |
| H10 | C11 | C12 | H11 | 0.1° | 0.3° |
