A1D6R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F28 | C27 | sing | 1.40Å | 1.35Å | |
| F30 | C27 | sing | 1.40Å | 1.36Å | |
| F29 | C27 | sing | 1.40Å | 1.35Å | |
| C27 | C24 | sing | 1.51Å | 1.50Å | |
| C24 | C25 | doub | 1.38Å | 1.37Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.37Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C21 | doub | 1.39Å | 1.37Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.37Å | Aromatic |
| C21 | C19 | sing | 1.48Å | 1.54Å | |
| C19 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | N18 | sing | 1.33Å | 1.31Å | Aromatic |
| C20 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| N18 | C17 | doub | 1.32Å | 1.33Å | Aromatic |
| C15 | O14 | sing | 1.36Å | 1.42Å | |
| C15 | N16 | doub | 1.33Å | 1.30Å | Aromatic |
| O14 | C08 | sing | 1.36Å | 1.43Å | |
| C17 | N16 | sing | 1.32Å | 1.33Å | Aromatic |
| C08 | C09 | doub | 1.38Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.41Å | 1.42Å | Aromatic |
| O03 | C02 | doub | 1.21Å | 1.17Å | |
| C09 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| N06 | C07 | sing | 1.35Å | 1.44Å | Aromatic |
| N06 | C05 | doub | 1.29Å | 1.38Å | Aromatic |
| C07 | C12 | doub | 1.40Å | 1.37Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| C02 | N04 | sing | 1.35Å | 1.46Å | |
| C10 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C05 | N04 | sing | 1.39Å | 1.45Å | |
| C05 | S13 | sing | 1.76Å | 1.66Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | S13 | sing | 1.76Å | 1.66Å | Aromatic |
| C25 | H1 | sing | 1.08Å | 1.08Å | |
| C26 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C09 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| C23 | H12 | sing | 1.08Å | 1.08Å | |
| N04 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F28 | C27 | F30 | 109.4° | 109.5° |
| F28 | C27 | F29 | 109.4° | 109.5° |
| F28 | C27 | C24 | 109.6° | 109.5° |
| F30 | C27 | F29 | 109.9° | 109.5° |
| F30 | C27 | C24 | 109.2° | 109.5° |
| F29 | C27 | C24 | 109.3° | 109.4° |
| C27 | C24 | C25 | 118.3° | 119.8° |
| C27 | C24 | C23 | 121.3° | 119.9° |
| C25 | C24 | C23 | 120.4° | 120.3° |
| C24 | C25 | C26 | 120.0° | 120.1° |
| C24 | C25 | H1 | 120.0° | 120.0° |
| C24 | C23 | C22 | 119.6° | 120.2° |
| C24 | C23 | H12 | 120.2° | 119.9° |
| C25 | C26 | C21 | 120.0° | 119.8° |
| C26 | C25 | H1 | 120.0° | 119.9° |
| C25 | C26 | H2 | 120.0° | 120.1° |
| C23 | C22 | C21 | 120.1° | 119.8° |
| C23 | C22 | H11 | 120.0° | 120.1° |
| C22 | C23 | H12 | 120.2° | 119.9° |
| C26 | C21 | C22 | 120.0° | 119.8° |
| C26 | C21 | C19 | 118.9° | 120.1° |
| C21 | C26 | H2 | 120.0° | 120.1° |
| C22 | C21 | C19 | 121.1° | 120.1° |
| C21 | C22 | H11 | 120.0° | 120.1° |
| C21 | C19 | C20 | 118.8° | 120.5° |
| C21 | C19 | N18 | 121.5° | 120.5° |
| C20 | C19 | N18 | 119.7° | 119.0° |
| C19 | C20 | C15 | 118.2° | 118.2° |
| C19 | C20 | H3 | 120.9° | 120.9° |
| C19 | N18 | C17 | 119.8° | 120.9° |
| C20 | C15 | O14 | 119.0° | 120.5° |
| C20 | C15 | N16 | 120.1° | 119.1° |
| C15 | C20 | H3 | 120.9° | 120.8° |
| N18 | C17 | N16 | 122.9° | 121.9° |
| N18 | C17 | H10 | 118.6° | 119.1° |
| O14 | C15 | N16 | 120.9° | 120.5° |
| C15 | O14 | C08 | 111.4° | 118.0° |
| C15 | N16 | C17 | 119.4° | 121.0° |
| O14 | C08 | C09 | 120.8° | 119.8° |
| O14 | C08 | C07 | 118.9° | 119.8° |
| N16 | C17 | H10 | 118.6° | 119.0° |
| C09 | C08 | C07 | 120.3° | 120.4° |
| C08 | C09 | C10 | 119.5° | 120.5° |
| C08 | C09 | H9 | 120.2° | 119.8° |
| C08 | C07 | N06 | 123.5° | 128.8° |
| C08 | C07 | C12 | 120.5° | 118.4° |
| O03 | C02 | C01 | 119.9° | 120.0° |
| O03 | C02 | N04 | 119.8° | 120.0° |
| C09 | C10 | C11 | 119.9° | 120.0° |
| C09 | C10 | H5 | 120.0° | 120.0° |
| C10 | C09 | H9 | 120.3° | 119.7° |
| C07 | N06 | C05 | 109.9° | 118.0° |
| N06 | C07 | C12 | 116.0° | 112.9° |
| N06 | C05 | N04 | 125.2° | 124.9° |
| N06 | C05 | S13 | 109.6° | 110.3° |
| C07 | C12 | C11 | 119.7° | 120.4° |
| C07 | C12 | S13 | 106.4° | 108.4° |
| C01 | C02 | N04 | 120.3° | 120.0° |
| C02 | C01 | H6 | 109.5° | 109.5° |
| C02 | C01 | H7 | 109.5° | 109.5° |
| C02 | C01 | H8 | 109.5° | 109.5° |
| C02 | N04 | C05 | 118.2° | 120.0° |
| C02 | N04 | H13 | 120.9° | 120.0° |
| C10 | C11 | C12 | 120.0° | 120.3° |
| C10 | C11 | H4 | 120.0° | 119.9° |
| C11 | C10 | H5 | 120.1° | 120.0° |
| N04 | C05 | S13 | 125.3° | 124.8° |
| C05 | N04 | H13 | 120.9° | 120.0° |
| C05 | S13 | C12 | 98.1° | 90.4° |
| C11 | C12 | S13 | 133.9° | 131.2° |
| C12 | C11 | H4 | 120.0° | 119.8° |
| H6 | C01 | H7 | 109.4° | 109.5° |
| H6 | C01 | H8 | 109.5° | 109.4° |
| H7 | C01 | H8 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F28 | C27 | F30 | F29 | 120.1° | 120.0° |
| F28 | C27 | F30 | C24 | 120.0° | 120.0° |
| F28 | C27 | F29 | C24 | 120.1° | 120.0° |
| F28 | C27 | C24 | C25 | 87.5° | 90.0° |
| F28 | C27 | C24 | C23 | 92.8° | 90.3° |
| F30 | C27 | F29 | C24 | 119.8° | 120.0° |
| F30 | C27 | C24 | C25 | 32.4° | 30.0° |
| F30 | C27 | C24 | C23 | 147.3° | 149.7° |
| F29 | C27 | C24 | C25 | 152.6° | 150.0° |
| F29 | C27 | C24 | C23 | 27.1° | 29.7° |
| C27 | C24 | C25 | C23 | 179.8° | 179.7° |
| C27 | C24 | C25 | C26 | 180.0° | 179.8° |
| C27 | C24 | C23 | C22 | 179.9° | 179.8° |
| C27 | C24 | C25 | H1 | 0.0° | 0.3° |
| C27 | C24 | C23 | H12 | 0.1° | 0.3° |
| C24 | C25 | C26 | H1 | 180.0° | 179.9° |
| C25 | C24 | C23 | C22 | 0.1° | 0.0° |
| C24 | C25 | C26 | C21 | 0.0° | 0.1° |
| C24 | C25 | C26 | H2 | 180.0° | 180.0° |
| C25 | C24 | C23 | H12 | 179.9° | 180.0° |
| C23 | C24 | C25 | C26 | 0.2° | 0.1° |
| C24 | C23 | C22 | H12 | 180.0° | 180.0° |
| C24 | C23 | C22 | C21 | 0.3° | 0.0° |
| C23 | C24 | C25 | H1 | 179.7° | 180.0° |
| C24 | C23 | C22 | H11 | 179.7° | 180.0° |
| C25 | C26 | C21 | H2 | 180.0° | 179.9° |
| C25 | C26 | C21 | C22 | 0.4° | 0.1° |
| C25 | C26 | C21 | C19 | 179.9° | 180.0° |
| C23 | C22 | C21 | C26 | 0.6° | 0.0° |
| C23 | C22 | C21 | H11 | 180.0° | 180.0° |
| C23 | C22 | C21 | C19 | 179.9° | 180.0° |
| C26 | C21 | C22 | C19 | 179.5° | 180.0° |
| C26 | C21 | C19 | C20 | 4.3° | 180.0° |
| C26 | C21 | C19 | N18 | 175.8° | 0.2° |
| C21 | C26 | C25 | H1 | 180.0° | 180.0° |
| C26 | C21 | C22 | H11 | 179.5° | 180.0° |
| C22 | C21 | C19 | C20 | 175.2° | 0.0° |
| C22 | C21 | C19 | N18 | 4.7° | 179.8° |
| C22 | C21 | C26 | H2 | 179.6° | 180.0° |
| C21 | C22 | C23 | H12 | 179.7° | 180.0° |
| C21 | C19 | C20 | N18 | 179.9° | 179.8° |
| C21 | C19 | C20 | C15 | 179.8° | 180.0° |
| C21 | C19 | N18 | C17 | 180.0° | 180.0° |
| C19 | C21 | C26 | H2 | 0.1° | 0.0° |
| C21 | C19 | C20 | H3 | 0.2° | 0.0° |
| C19 | C21 | C22 | H11 | 0.0° | 0.0° |
| C19 | C20 | C15 | H3 | 180.0° | 180.0° |
| C20 | C19 | N18 | C17 | 0.0° | 0.2° |
| C19 | C20 | C15 | O14 | 179.9° | 180.0° |
| C19 | C20 | C15 | N16 | 0.4° | 0.0° |
| N18 | C19 | C20 | C15 | 0.2° | 0.2° |
| C19 | N18 | C17 | N16 | 0.0° | 0.0° |
| N18 | C19 | C20 | H3 | 179.8° | 179.8° |
| C19 | N18 | C17 | H10 | 180.0° | 179.7° |
| C20 | C15 | O14 | N16 | 179.5° | 179.9° |
| C20 | C15 | O14 | C08 | 166.4° | 174.6° |
| C20 | C15 | N16 | C17 | 0.4° | 0.3° |
| N18 | C17 | N16 | C15 | 0.2° | 0.3° |
| N18 | C17 | N16 | H10 | 180.0° | 179.7° |
| O14 | C15 | N16 | C17 | 179.9° | 179.8° |
| C15 | O14 | C08 | C09 | 74.4° | 98.9° |
| C15 | O14 | C08 | C07 | 107.3° | 81.4° |
| O14 | C15 | C20 | H3 | 0.1° | 0.0° |
| N16 | C15 | O14 | C08 | 14.2° | 5.3° |
| N16 | C15 | C20 | H3 | 179.6° | 179.9° |
| C15 | N16 | C17 | H10 | 179.8° | 180.0° |
| O14 | C08 | C09 | C07 | 178.3° | 179.7° |
| O14 | C08 | C09 | C10 | 179.3° | 180.0° |
| O14 | C08 | C07 | N06 | 1.5° | 0.0° |
| O14 | C08 | C07 | C12 | 179.4° | 180.0° |
| O14 | C08 | C09 | H9 | 0.7° | 0.0° |
| C08 | C09 | C10 | H9 | 180.0° | 180.0° |
| C09 | C08 | C07 | N06 | 179.8° | 179.7° |
| C09 | C08 | C07 | C12 | 1.1° | 0.3° |
| C08 | C09 | C10 | C11 | 0.3° | 0.1° |
| C08 | C09 | C10 | H5 | 179.7° | 180.0° |
| C07 | C08 | C09 | C10 | 1.0° | 0.3° |
| C08 | C07 | N06 | C12 | 179.1° | 180.0° |
| C08 | C07 | N06 | C05 | 179.3° | 180.0° |
| C08 | C07 | C12 | C11 | 0.5° | 0.0° |
| C08 | C07 | C12 | S13 | 179.3° | 180.0° |
| C07 | C08 | C09 | H9 | 179.0° | 179.7° |
| O03 | C02 | C01 | N04 | 180.0° | 180.0° |
| O03 | C02 | N04 | C05 | 0.0° | 0.1° |
| O03 | C02 | C01 | H6 | 0.0° | 90.0° |
| O03 | C02 | C01 | H7 | 120.0° | 30.0° |
| O03 | C02 | C01 | H8 | 120.0° | 150.0° |
| O03 | C02 | N04 | H13 | 180.0° | 180.0° |
| C09 | C10 | C11 | H5 | 180.0° | 180.0° |
| C09 | C10 | C11 | C12 | 0.2° | 0.2° |
| C09 | C10 | C11 | H4 | 179.8° | 180.0° |
| C07 | N06 | C05 | N04 | 179.9° | 180.0° |
| C07 | N06 | C05 | S13 | 0.1° | 0.1° |
| N06 | C07 | C12 | C11 | 179.7° | 180.0° |
| N06 | C07 | C12 | S13 | 0.1° | 0.1° |
| C05 | N06 | C07 | C12 | 0.2° | 0.0° |
| N06 | C05 | N04 | C02 | 12.8° | 179.9° |
| N06 | C05 | N04 | S13 | 180.0° | 179.9° |
| N06 | C05 | S13 | C12 | 0.0° | 0.1° |
| N06 | C05 | N04 | H13 | 167.2° | 0.0° |
| C07 | C12 | C11 | C10 | 0.1° | 0.3° |
| C07 | C12 | S13 | C05 | 0.0° | 0.1° |
| C07 | C12 | C11 | S13 | 179.7° | 179.9° |
| C07 | C12 | C11 | H4 | 179.9° | 180.0° |
| C01 | C02 | N04 | C05 | 179.9° | 180.0° |
| C02 | C01 | H6 | H7 | 120.0° | 120.1° |
| C02 | C01 | H6 | H8 | 120.0° | 120.0° |
| C02 | C01 | H7 | H8 | 120.0° | 120.0° |
| C01 | C02 | N04 | H13 | 0.0° | 0.1° |
| C02 | N04 | C05 | H13 | 180.0° | 179.9° |
| C02 | N04 | C05 | S13 | 167.2° | 0.0° |
| N04 | C02 | C01 | H6 | 180.0° | 90.0° |
| N04 | C02 | C01 | H7 | 60.0° | 150.0° |
| N04 | C02 | C01 | H8 | 59.9° | 30.0° |
| C10 | C11 | C12 | H4 | 180.0° | 179.8° |
| C10 | C11 | C12 | S13 | 179.9° | 179.8° |
| C11 | C10 | C09 | H9 | 179.6° | 180.0° |
| N04 | C05 | S13 | C12 | 180.0° | 180.0° |
| C05 | S13 | C12 | C11 | 179.7° | 180.0° |
| S13 | C05 | N04 | H13 | 12.8° | 179.9° |
| C12 | C11 | C10 | H5 | 179.8° | 179.7° |
| S13 | C12 | C11 | H4 | 0.1° | 0.0° |
| H1 | C25 | C26 | H2 | 0.0° | 0.1° |
| H4 | C11 | C10 | H5 | 0.2° | 0.0° |
| H5 | C10 | C09 | H9 | 0.3° | 0.0° |
| H6 | C01 | H7 | H8 | 119.9° | 119.9° |
| H11 | C22 | C23 | H12 | 0.3° | 0.0° |
