6ED
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F20 | C19 | sing | 1.40Å | 1.38Å | |
| C18 | C17 | sing | 1.53Å | 1.54Å | |
| C18 | C19 | sing | 1.53Å | 1.50Å | |
| C17 | N16 | sing | 1.47Å | 1.48Å | |
| C19 | C22 | sing | 1.53Å | 1.49Å | |
| C19 | F21 | sing | 1.40Å | 1.37Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| N16 | C23 | sing | 1.47Å | 1.51Å | |
| N16 | C15 | sing | 1.47Å | 1.48Å | |
| C15 | C14 | sing | 1.53Å | 1.46Å | |
| C14 | N13 | sing | 1.46Å | 1.30Å | |
| N13 | N12 | sing | 1.40Å | 1.40Å | Aromatic |
| N13 | C24 | sing | 1.37Å | 1.36Å | Aromatic |
| N07 | C08 | doub | 1.32Å | 1.35Å | Aromatic |
| N07 | C06 | sing | 1.32Å | 1.36Å | Aromatic |
| N12 | C11 | doub | 1.31Å | 1.34Å | Aromatic |
| C08 | C09 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | C30 | doub | 1.39Å | 1.40Å | Aromatic |
| C24 | C25 | sing | 1.41Å | 1.39Å | Aromatic |
| C30 | C29 | sing | 1.37Å | 1.39Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C25 | sing | 1.46Å | 1.46Å | Aromatic |
| C11 | N10 | sing | 1.40Å | 1.28Å | |
| C25 | C26 | doub | 1.40Å | 1.39Å | Aromatic |
| C09 | N10 | sing | 1.39Å | 1.43Å | |
| C09 | C04 | doub | 1.41Å | 1.38Å | Aromatic |
| C29 | C27 | doub | 1.39Å | 1.38Å | Aromatic |
| C05 | C04 | sing | 1.40Å | 1.39Å | Aromatic |
| C04 | C02 | sing | 1.48Å | 1.49Å | |
| C27 | C26 | sing | 1.37Å | 1.39Å | Aromatic |
| C27 | F28 | sing | 1.35Å | 1.34Å | |
| C02 | O03 | doub | 1.22Å | 1.25Å | |
| C02 | O01 | sing | 1.35Å | 1.25Å | |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C26 | H7 | sing | 1.08Å | 1.08Å | |
| O01 | H8 | sing | 0.97Å | 0.95Å | |
| C05 | H9 | sing | 1.08Å | 1.08Å | |
| C06 | H10 | sing | 1.08Å | 1.08Å | |
| C08 | H11 | sing | 1.08Å | 1.08Å | |
| N10 | H12 | sing | 0.97Å | 1.00Å | |
| C29 | H13 | sing | 1.08Å | 1.08Å | |
| C30 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F20 | C19 | C18 | 110.0° | 109.5° |
| F20 | C19 | C22 | 109.9° | 109.5° |
| F20 | C19 | F21 | 105.5° | 109.6° |
| C17 | C18 | C19 | 112.6° | 109.3° |
| C18 | C17 | N16 | 113.0° | 109.5° |
| C18 | C17 | H3 | 108.6° | 109.4° |
| C18 | C17 | H4 | 108.6° | 109.5° |
| C17 | C18 | H18 | 108.7° | 109.5° |
| C17 | C18 | H19 | 108.7° | 109.4° |
| C18 | C19 | C22 | 111.9° | 109.2° |
| C18 | C19 | F21 | 109.7° | 109.5° |
| C19 | C18 | H18 | 108.7° | 109.6° |
| C19 | C18 | H19 | 108.7° | 109.6° |
| C17 | N16 | C23 | 111.8° | 111.2° |
| C17 | N16 | C15 | 111.6° | 111.0° |
| N16 | C17 | H3 | 108.6° | 109.4° |
| N16 | C17 | H4 | 108.6° | 109.5° |
| C22 | C19 | F21 | 109.6° | 109.5° |
| C19 | C22 | C23 | 110.2° | 109.3° |
| C19 | C22 | H5 | 109.3° | 109.5° |
| C19 | C22 | H6 | 109.3° | 109.5° |
| C22 | C23 | N16 | 111.6° | 109.6° |
| C23 | C22 | H5 | 109.3° | 109.5° |
| C23 | C22 | H6 | 109.3° | 109.5° |
| C22 | C23 | H20 | 108.9° | 109.5° |
| C22 | C23 | H21 | 109.0° | 109.5° |
| C23 | N16 | C15 | 112.4° | 111.1° |
| N16 | C23 | H20 | 108.9° | 109.4° |
| N16 | C23 | H21 | 108.9° | 109.4° |
| N16 | C15 | C14 | 113.3° | 109.4° |
| N16 | C15 | H1 | 108.5° | 109.5° |
| N16 | C15 | H2 | 108.5° | 109.5° |
| C15 | C14 | N13 | 120.3° | 109.5° |
| C14 | C15 | H1 | 108.5° | 109.5° |
| C14 | C15 | H2 | 108.5° | 109.4° |
| C15 | C14 | H15 | 106.7° | 109.4° |
| C15 | C14 | H16 | 106.7° | 109.5° |
| C14 | N13 | N12 | 119.5° | 125.4° |
| C14 | N13 | C24 | 129.7° | 125.4° |
| N13 | C14 | H15 | 106.7° | 109.5° |
| N13 | C14 | H16 | 106.7° | 109.5° |
| N12 | N13 | C24 | 110.8° | 109.2° |
| N13 | N12 | C11 | 106.9° | 110.0° |
| N13 | C24 | C30 | 131.9° | 133.8° |
| N13 | C24 | C25 | 107.6° | 106.8° |
| C08 | N07 | C06 | 116.7° | 122.3° |
| N07 | C08 | C09 | 123.2° | 120.7° |
| N07 | C08 | H11 | 118.4° | 119.6° |
| N07 | C06 | C05 | 123.1° | 121.1° |
| N07 | C06 | H10 | 118.5° | 119.4° |
| N12 | C11 | C25 | 109.0° | 107.6° |
| N12 | C11 | N10 | 127.6° | 126.2° |
| C08 | C09 | N10 | 121.7° | 120.6° |
| C08 | C09 | C04 | 119.5° | 118.8° |
| C09 | C08 | H11 | 118.4° | 119.6° |
| C30 | C24 | C25 | 120.5° | 119.4° |
| C24 | C30 | C29 | 118.5° | 119.9° |
| C24 | C30 | H14 | 120.8° | 120.0° |
| C24 | C25 | C11 | 105.8° | 106.3° |
| C24 | C25 | C26 | 122.0° | 119.7° |
| C30 | C29 | C27 | 119.2° | 120.8° |
| C30 | C29 | H13 | 120.4° | 119.6° |
| C29 | C30 | H14 | 120.8° | 120.1° |
| C06 | C05 | C04 | 119.1° | 119.1° |
| C06 | C05 | H9 | 120.4° | 120.5° |
| C05 | C06 | H10 | 118.5° | 119.4° |
| C25 | C11 | N10 | 123.4° | 126.2° |
| C11 | C25 | C26 | 132.2° | 134.0° |
| C11 | N10 | C09 | 125.0° | 120.0° |
| C11 | N10 | H12 | 117.5° | 120.0° |
| C25 | C26 | C27 | 115.8° | 119.7° |
| C25 | C26 | H7 | 122.1° | 120.1° |
| N10 | C09 | C04 | 118.8° | 120.6° |
| C09 | N10 | H12 | 117.5° | 120.0° |
| C09 | C04 | C05 | 118.5° | 118.0° |
| C09 | C04 | C02 | 125.2° | 121.0° |
| C29 | C27 | C26 | 124.1° | 120.5° |
| C29 | C27 | F28 | 117.9° | 119.8° |
| C27 | C29 | H13 | 120.4° | 119.6° |
| C05 | C04 | C02 | 116.4° | 121.0° |
| C04 | C05 | H9 | 120.5° | 120.4° |
| C04 | C02 | O03 | 117.9° | 120.0° |
| C04 | C02 | O01 | 118.6° | 120.0° |
| C26 | C27 | F28 | 118.0° | 119.7° |
| C27 | C26 | H7 | 122.1° | 120.2° |
| O03 | C02 | O01 | 123.6° | 120.0° |
| C02 | O01 | H8 | 109.5° | 117.0° |
| H1 | C15 | H2 | 109.5° | 109.4° |
| H3 | C17 | H4 | 109.5° | 109.5° |
| H5 | C22 | H6 | 109.5° | 109.5° |
| H15 | C14 | H16 | 109.5° | 109.4° |
| H18 | C18 | H19 | 109.5° | 109.5° |
| H20 | C23 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F20 | C19 | C18 | C17 | 107.5° | 177.6° |
| F20 | C19 | C18 | C22 | 122.5° | 119.9° |
| F20 | C19 | C18 | F21 | 115.6° | 120.2° |
| F20 | C19 | C22 | F21 | 115.5° | 120.2° |
| F20 | C19 | C22 | C23 | 165.4° | 177.5° |
| F20 | C19 | C22 | H5 | 74.5° | 62.5° |
| F20 | C19 | C22 | H6 | 45.3° | 57.6° |
| F20 | C19 | C18 | H18 | 132.1° | 62.5° |
| F20 | C19 | C18 | H19 | 13.0° | 57.6° |
| C17 | C18 | C19 | H18 | 120.5° | 119.9° |
| C17 | C18 | C19 | H19 | 120.5° | 119.9° |
| C18 | C17 | N16 | H3 | 120.6° | 119.9° |
| C18 | C17 | N16 | H4 | 120.5° | 120.1° |
| C17 | C18 | C19 | C22 | 15.0° | 57.7° |
| C17 | C18 | C19 | F21 | 136.9° | 62.3° |
| C18 | C17 | N16 | C23 | 36.2° | 61.7° |
| C18 | C17 | N16 | C15 | 90.6° | 174.2° |
| C18 | C17 | H3 | H4 | 118.4° | 120.0° |
| C17 | C18 | H18 | H19 | 118.6° | 120.0° |
| C19 | C18 | C17 | N16 | 58.1° | 59.1° |
| C18 | C19 | C22 | F21 | 121.9° | 120.0° |
| C18 | C19 | C22 | C23 | 42.9° | 57.7° |
| C19 | C18 | C17 | H3 | 62.4° | 60.8° |
| C19 | C18 | C17 | H4 | 178.6° | 179.2° |
| C18 | C19 | C22 | H5 | 163.0° | 177.6° |
| C18 | C19 | C22 | H6 | 77.2° | 62.3° |
| C19 | C18 | H18 | H19 | 118.5° | 120.2° |
| C17 | N16 | C23 | C22 | 22.3° | 61.7° |
| C17 | N16 | C23 | C15 | 126.3° | 124.1° |
| C17 | N16 | C15 | C14 | 99.5° | 170.0° |
| C17 | N16 | C15 | H1 | 139.9° | 70.0° |
| C17 | N16 | C15 | H2 | 21.1° | 50.0° |
| N16 | C17 | H3 | H4 | 118.4° | 120.0° |
| N16 | C17 | C18 | H18 | 62.3° | 179.1° |
| N16 | C17 | C18 | H19 | 178.6° | 60.8° |
| C17 | N16 | C23 | H20 | 98.1° | 58.3° |
| C17 | N16 | C23 | H21 | 142.6° | 178.2° |
| C19 | C22 | C23 | H5 | 120.1° | 120.0° |
| C19 | C22 | C23 | H6 | 120.1° | 120.0° |
| C19 | C22 | C23 | N16 | 65.1° | 59.2° |
| C19 | C22 | H5 | H6 | 119.6° | 120.1° |
| C22 | C19 | C18 | H18 | 105.5° | 177.6° |
| C22 | C19 | C18 | H19 | 135.4° | 62.2° |
| C19 | C22 | C23 | H20 | 55.2° | 60.8° |
| C19 | C22 | C23 | H21 | 174.5° | 179.2° |
| F21 | C19 | C22 | C23 | 79.0° | 62.3° |
| F21 | C19 | C22 | H5 | 41.1° | 57.6° |
| F21 | C19 | C22 | H6 | 160.8° | 177.8° |
| F21 | C19 | C18 | H18 | 16.4° | 57.7° |
| F21 | C19 | C18 | H19 | 102.7° | 177.8° |
| C22 | C23 | N16 | H20 | 120.3° | 120.0° |
| C22 | C23 | N16 | H21 | 120.3° | 120.1° |
| C22 | C23 | N16 | C15 | 148.6° | 174.2° |
| C23 | C22 | H5 | H6 | 119.7° | 120.0° |
| C22 | C23 | H20 | H21 | 119.0° | 120.1° |
| C23 | N16 | C15 | C14 | 26.9° | 65.8° |
| C23 | N16 | C15 | H1 | 93.6° | 54.2° |
| C23 | N16 | C15 | H2 | 147.5° | 174.2° |
| C23 | N16 | C17 | H3 | 84.3° | 58.3° |
| C23 | N16 | C17 | H4 | 156.7° | 178.3° |
| N16 | C23 | C22 | H5 | 174.7° | 179.1° |
| N16 | C23 | C22 | H6 | 55.0° | 60.8° |
| N16 | C23 | H20 | H21 | 119.0° | 119.9° |
| N16 | C15 | C14 | H1 | 120.6° | 120.0° |
| N16 | C15 | C14 | H2 | 120.6° | 120.0° |
| N16 | C15 | C14 | N13 | 104.6° | 180.0° |
| N16 | C15 | H1 | H2 | 118.2° | 120.0° |
| C15 | N16 | C17 | H3 | 148.9° | 65.9° |
| C15 | N16 | C17 | H4 | 30.0° | 54.1° |
| N16 | C15 | C14 | H15 | 133.9° | 60.0° |
| N16 | C15 | C14 | H16 | 16.9° | 60.0° |
| C15 | N16 | C23 | H20 | 28.3° | 65.8° |
| C15 | N16 | C23 | H21 | 91.0° | 54.1° |
| C15 | C14 | N13 | H15 | 121.5° | 120.0° |
| C15 | C14 | N13 | H16 | 121.5° | 120.0° |
| C15 | C14 | N13 | N12 | 6.4° | 90.0° |
| C15 | C14 | N13 | C24 | 174.1° | 90.0° |
| C14 | C15 | H1 | H2 | 118.3° | 120.0° |
| C15 | C14 | H15 | H16 | 115.1° | 120.0° |
| C14 | N13 | N12 | C24 | 179.7° | 180.0° |
| C14 | N13 | N12 | C11 | 179.5° | 180.0° |
| C14 | N13 | C24 | C30 | 0.2° | 0.0° |
| C14 | N13 | C24 | C25 | 180.0° | 180.0° |
| N13 | C14 | C15 | H1 | 16.0° | 60.0° |
| N13 | C14 | C15 | H2 | 134.8° | 60.0° |
| N13 | C14 | H15 | H16 | 115.1° | 120.0° |
| N12 | N13 | C24 | C30 | 179.8° | 180.0° |
| N12 | N13 | C24 | C25 | 0.4° | 0.0° |
| N13 | N12 | C11 | C25 | 0.9° | 0.0° |
| N13 | N12 | C11 | N10 | 179.3° | 179.9° |
| N12 | N13 | C14 | H15 | 115.2° | 30.0° |
| N12 | N13 | C14 | H16 | 127.9° | 149.9° |
| C24 | N13 | N12 | C11 | 0.8° | 0.0° |
| N13 | C24 | C30 | C25 | 179.8° | 179.9° |
| N13 | C24 | C30 | C29 | 179.8° | 180.0° |
| N13 | C24 | C25 | C11 | 0.1° | 0.0° |
| N13 | C24 | C25 | C26 | 180.0° | 180.0° |
| N13 | C24 | C30 | H14 | 0.2° | 0.0° |
| C24 | N13 | C14 | H15 | 64.4° | 150.0° |
| C24 | N13 | C14 | H16 | 52.5° | 30.0° |
| N07 | C08 | C09 | H11 | 180.0° | 179.7° |
| C08 | N07 | C06 | C05 | 0.1° | 0.0° |
| N07 | C08 | C09 | N10 | 178.8° | 180.0° |
| N07 | C08 | C09 | C04 | 1.4° | 0.5° |
| C08 | N07 | C06 | H10 | 179.9° | 179.9° |
| C06 | N07 | C08 | C09 | 0.9° | 0.3° |
| N07 | C06 | C05 | H10 | 180.0° | 179.9° |
| N07 | C06 | C05 | C04 | 0.5° | 0.1° |
| N07 | C06 | C05 | H9 | 179.5° | 179.9° |
| C06 | N07 | C08 | H11 | 179.2° | 179.9° |
| N12 | C11 | C25 | C24 | 0.6° | 0.0° |
| N12 | C11 | C25 | N10 | 178.5° | 180.0° |
| N12 | C11 | C25 | C26 | 179.5° | 180.0° |
| N12 | C11 | N10 | C09 | 15.2° | 5.9° |
| N12 | C11 | N10 | H12 | 164.8° | 174.0° |
| C08 | C09 | N10 | C11 | 17.0° | 8.2° |
| C08 | C09 | N10 | C04 | 177.4° | 179.5° |
| C08 | C09 | C04 | C05 | 0.9° | 0.5° |
| C08 | C09 | C04 | C02 | 179.3° | 179.8° |
| C08 | C09 | N10 | H12 | 163.0° | 171.9° |
| C24 | C30 | C29 | H14 | 180.0° | 180.0° |
| C30 | C24 | C25 | C11 | 179.7° | 180.0° |
| C30 | C24 | C25 | C26 | 0.2° | 0.0° |
| C24 | C30 | C29 | C27 | 0.1° | 0.0° |
| C24 | C30 | C29 | H13 | 180.0° | 180.0° |
| C25 | C24 | C30 | C29 | 0.0° | 0.1° |
| C24 | C25 | C11 | C26 | 179.8° | 180.0° |
| C24 | C25 | C11 | N10 | 179.1° | 180.0° |
| C24 | C25 | C26 | C27 | 0.3° | 0.0° |
| C24 | C25 | C26 | H7 | 179.7° | 180.0° |
| C25 | C24 | C30 | H14 | 180.0° | 180.0° |
| C30 | C29 | C27 | H13 | 180.0° | 180.0° |
| C30 | C29 | C27 | C26 | 0.2° | 0.1° |
| C30 | C29 | C27 | F28 | 179.8° | 180.0° |
| C06 | C05 | C04 | C09 | 0.1° | 0.2° |
| C06 | C05 | C04 | H9 | 180.0° | 180.0° |
| C06 | C05 | C04 | C02 | 179.9° | 180.0° |
| C25 | C11 | N10 | C09 | 166.6° | 174.1° |
| C11 | C25 | C26 | C27 | 179.5° | 180.0° |
| C11 | C25 | C26 | H7 | 0.5° | 0.0° |
| C25 | C11 | N10 | H12 | 13.4° | 6.0° |
| N10 | C11 | C25 | C26 | 1.1° | 0.0° |
| C11 | N10 | C09 | H12 | 180.0° | 179.9° |
| C11 | N10 | C09 | C04 | 165.6° | 172.3° |
| C25 | C26 | C27 | C29 | 0.4° | 0.1° |
| C25 | C26 | C27 | H7 | 180.0° | 179.9° |
| C25 | C26 | C27 | F28 | 179.9° | 180.0° |
| N10 | C09 | C04 | C05 | 178.4° | 180.0° |
| N10 | C09 | C04 | C02 | 1.8° | 0.3° |
| N10 | C09 | C08 | H11 | 1.2° | 0.3° |
| C09 | C04 | C05 | C02 | 179.8° | 179.8° |
| C09 | C04 | C02 | O03 | 15.1° | 5.8° |
| C09 | C04 | C02 | O01 | 164.0° | 174.2° |
| C09 | C04 | C05 | H9 | 179.9° | 179.8° |
| C04 | C09 | C08 | H11 | 178.6° | 179.8° |
| C04 | C09 | N10 | H12 | 14.4° | 7.6° |
| C29 | C27 | C26 | F28 | 179.6° | 179.9° |
| C29 | C27 | C26 | H7 | 179.7° | 180.0° |
| C27 | C29 | C30 | H14 | 180.0° | 180.0° |
| C05 | C04 | C02 | O03 | 165.1° | 174.4° |
| C05 | C04 | C02 | O01 | 15.8° | 5.5° |
| C04 | C05 | C06 | H10 | 179.5° | 180.0° |
| C04 | C02 | O03 | O01 | 179.1° | 180.0° |
| C04 | C02 | O01 | H8 | 179.1° | 179.9° |
| C02 | C04 | C05 | H9 | 0.1° | 0.0° |
| C26 | C27 | C29 | H13 | 179.8° | 180.0° |
| F28 | C27 | C26 | H7 | 0.1° | 0.1° |
| F28 | C27 | C29 | H13 | 0.2° | 0.1° |
| O03 | C02 | O01 | H8 | 0.0° | 0.1° |
| H1 | C15 | C14 | H15 | 105.6° | 60.0° |
| H1 | C15 | C14 | H16 | 137.5° | NaN° |
| H2 | C15 | C14 | H15 | 13.3° | 180.0° |
| H2 | C15 | C14 | H16 | 103.7° | 60.0° |
| H3 | C17 | C18 | H18 | 177.1° | 59.2° |
| H3 | C17 | C18 | H19 | 58.0° | 179.2° |
| H4 | C17 | C18 | H18 | 58.2° | 60.8° |
| H4 | C17 | C18 | H19 | 60.9° | 59.2° |
| H5 | C22 | C23 | H20 | 64.9° | 59.2° |
| H5 | C22 | C23 | H21 | 54.4° | 60.9° |
| H6 | C22 | C23 | H20 | 175.3° | 179.2° |
| H6 | C22 | C23 | H21 | 65.3° | 59.2° |
| H9 | C05 | C06 | H10 | 0.5° | 0.0° |
| H13 | C29 | C30 | H14 | 0.0° | 0.0° |
