SD5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.39Å | 1.35Å | |
| N01 | HN01 | sing | 0.97Å | 1.00Å | |
| N01 | HN0A | sing | 0.97Å | 1.00Å | |
| C03 | C02 | doub | 1.39Å | 1.39Å | Aromatic |
| C02 | N07 | sing | 1.32Å | 1.35Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C26 | C04 | sing | 1.51Å | 1.50Å | |
| C04 | C05 | doub | 1.40Å | 1.40Å | Aromatic |
| C05 | C08 | sing | 1.48Å | 1.49Å | |
| C05 | C06 | sing | 1.39Å | 1.38Å | Aromatic |
| N07 | C06 | doub | 1.32Å | 1.34Å | Aromatic |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| C09 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
| C08 | N13 | sing | 1.33Å | 1.35Å | Aromatic |
| C09 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C09 | H09 | sing | 1.08Å | 1.08Å | |
| N20 | C10 | sing | 1.39Å | 1.37Å | |
| C10 | N11 | doub | 1.33Å | 1.33Å | Aromatic |
| N11 | C12 | sing | 1.32Å | 1.34Å | Aromatic |
| N13 | C12 | doub | 1.32Å | 1.35Å | Aromatic |
| C12 | N14 | sing | 1.38Å | 1.35Å | |
| N14 | C19 | sing | 1.47Å | 1.47Å | |
| N14 | C15 | sing | 1.47Å | 1.46Å | |
| C15 | C16 | sing | 1.53Å | 1.51Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | O17 | sing | 1.43Å | 1.43Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C18 | O17 | sing | 1.43Å | 1.42Å | |
| C19 | C18 | sing | 1.53Å | 1.50Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C25 | N20 | sing | 1.47Å | 1.46Å | |
| N20 | C21 | sing | 1.47Å | 1.47Å | |
| C21 | C22 | sing | 1.53Å | 1.50Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| O23 | C22 | sing | 1.43Å | 1.42Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C24 | O23 | sing | 1.43Å | 1.42Å | |
| C25 | C24 | sing | 1.53Å | 1.50Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| F27 | C26 | sing | 1.40Å | 1.32Å | |
| F29 | C26 | sing | 1.40Å | 1.33Å | |
| C26 | F28 | sing | 1.40Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | N01 | HN01 | 109.5° | 120.0° |
| C02 | N01 | HN0A | 109.5° | 120.0° |
| N01 | C02 | C03 | 121.8° | 119.6° |
| N01 | C02 | N07 | 117.5° | 119.6° |
| HN01 | N01 | HN0A | 109.4° | 120.0° |
| C03 | C02 | N07 | 120.8° | 120.9° |
| C02 | C03 | C04 | 120.2° | 119.3° |
| C02 | C03 | H03 | 119.9° | 120.4° |
| C02 | N07 | C06 | 118.3° | 121.7° |
| C04 | C03 | H03 | 119.9° | 120.4° |
| C03 | C04 | C26 | 117.1° | 120.8° |
| C03 | C04 | C05 | 119.4° | 118.4° |
| C26 | C04 | C05 | 123.5° | 120.8° |
| C04 | C26 | F27 | 112.7° | 109.5° |
| C04 | C26 | F29 | 112.5° | 109.4° |
| C04 | C26 | F28 | 112.5° | 109.5° |
| C04 | C05 | C08 | 122.7° | 120.4° |
| C04 | C05 | C06 | 115.8° | 119.1° |
| C08 | C05 | C06 | 121.5° | 120.5° |
| C05 | C08 | C09 | 121.8° | 120.4° |
| C05 | C08 | N13 | 115.5° | 120.5° |
| C05 | C06 | N07 | 125.6° | 120.7° |
| C05 | C06 | H06 | 117.2° | 119.7° |
| N07 | C06 | H06 | 117.2° | 119.6° |
| C09 | C08 | N13 | 122.7° | 119.1° |
| C08 | C09 | C10 | 116.9° | 118.4° |
| C08 | C09 | H09 | 121.5° | 120.9° |
| C08 | N13 | C12 | 115.5° | 120.8° |
| C10 | C09 | H09 | 121.5° | 120.8° |
| C09 | C10 | N20 | 121.7° | 120.5° |
| C09 | C10 | N11 | 121.4° | 119.1° |
| N20 | C10 | N11 | 116.8° | 120.5° |
| C10 | N20 | C25 | 123.3° | 111.0° |
| C10 | N20 | C21 | 122.7° | 111.0° |
| C10 | N11 | C12 | 117.4° | 120.9° |
| N11 | C12 | N13 | 126.1° | 121.7° |
| N11 | C12 | N14 | 117.0° | 119.2° |
| N13 | C12 | N14 | 116.9° | 119.1° |
| C12 | N14 | C19 | 122.1° | 111.0° |
| C12 | N14 | C15 | 123.3° | 111.0° |
| C19 | N14 | C15 | 112.4° | 110.7° |
| N14 | C19 | C18 | 109.3° | 109.3° |
| N14 | C19 | H19 | 109.6° | 109.4° |
| N14 | C19 | H19A | 109.5° | 109.5° |
| N14 | C15 | C16 | 109.6° | 109.3° |
| N14 | C15 | H15 | 109.4° | 109.5° |
| N14 | C15 | H15A | 109.4° | 109.5° |
| C16 | C15 | H15 | 109.4° | 109.5° |
| C16 | C15 | H15A | 109.4° | 109.5° |
| C15 | C16 | O17 | 111.6° | 109.2° |
| C15 | C16 | H16 | 108.8° | 109.5° |
| C15 | C16 | H16A | 108.8° | 109.5° |
| H15 | C15 | H15A | 109.5° | 109.5° |
| O17 | C16 | H16 | 108.8° | 109.5° |
| O17 | C16 | H16A | 108.8° | 109.5° |
| C16 | O17 | C18 | 109.9° | 113.7° |
| H16 | C16 | H16A | 110.2° | 109.6° |
| O17 | C18 | C19 | 111.4° | 109.2° |
| O17 | C18 | H18 | 108.8° | 109.4° |
| O17 | C18 | H18A | 108.8° | 109.6° |
| C19 | C18 | H18 | 108.8° | 109.5° |
| C19 | C18 | H18A | 108.8° | 109.6° |
| C18 | C19 | H19 | 109.5° | 109.5° |
| C18 | C19 | H19A | 109.6° | 109.6° |
| H18 | C18 | H18A | 110.1° | 109.5° |
| H19 | C19 | H19A | 109.4° | 109.5° |
| C25 | N20 | C21 | 114.0° | 110.8° |
| N20 | C25 | C24 | 109.8° | 109.3° |
| N20 | C25 | H25 | 109.4° | 109.5° |
| N20 | C25 | H25A | 109.4° | 109.5° |
| N20 | C21 | C22 | 109.4° | 109.2° |
| N20 | C21 | H21 | 109.5° | 109.6° |
| N20 | C21 | H21A | 109.5° | 109.5° |
| C22 | C21 | H21 | 109.5° | 109.5° |
| C22 | C21 | H21A | 109.5° | 109.5° |
| C21 | C22 | O23 | 111.5° | 109.3° |
| C21 | C22 | H22 | 108.8° | 109.5° |
| C21 | C22 | H22A | 108.8° | 109.5° |
| H21 | C21 | H21A | 109.5° | 109.5° |
| O23 | C22 | H22 | 108.8° | 109.5° |
| O23 | C22 | H22A | 108.8° | 109.6° |
| C22 | O23 | C24 | 109.6° | 113.8° |
| H22 | C22 | H22A | 110.1° | 109.5° |
| O23 | C24 | C25 | 111.6° | 109.3° |
| O23 | C24 | H24 | 108.7° | 109.5° |
| O23 | C24 | H24A | 108.7° | 109.5° |
| C25 | C24 | H24 | 108.8° | 109.5° |
| C25 | C24 | H24A | 108.8° | 109.5° |
| C24 | C25 | H25 | 109.4° | 109.5° |
| C24 | C25 | H25A | 109.4° | 109.5° |
| H24 | C24 | H24A | 110.2° | 109.5° |
| H25 | C25 | H25A | 109.6° | 109.5° |
| F27 | C26 | F29 | 106.1° | 109.5° |
| F27 | C26 | F28 | 105.4° | 109.5° |
| F29 | C26 | F28 | 107.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | N01 | HN01 | HN0A | 120.0° | 179.8° |
| N01 | C02 | C03 | N07 | 179.4° | 179.7° |
| N01 | C02 | C03 | C04 | 178.8° | 180.0° |
| N01 | C02 | C03 | H03 | 1.2° | 0.0° |
| N01 | C02 | N07 | C06 | 178.9° | 179.7° |
| HN01 | N01 | C02 | C03 | 179.4° | 179.8° |
| HN01 | N01 | C02 | N07 | 0.0° | 0.1° |
| HN0A | N01 | C02 | C03 | 60.6° | 0.0° |
| HN0A | N01 | C02 | N07 | 120.0° | 179.7° |
| C02 | C03 | C04 | H03 | 180.0° | 180.0° |
| C02 | C03 | C04 | C26 | 179.2° | 180.0° |
| C02 | C03 | C04 | C05 | 0.2° | 0.0° |
| C03 | C02 | N07 | C06 | 0.5° | 0.6° |
| N07 | C02 | C03 | C04 | 0.6° | 0.3° |
| N07 | C02 | C03 | H03 | 179.4° | 179.7° |
| C02 | N07 | C06 | C05 | 0.0° | 0.6° |
| C02 | N07 | C06 | H06 | 180.0° | 179.6° |
| C03 | C04 | C26 | C05 | 179.3° | 179.9° |
| C03 | C04 | C05 | C08 | 177.7° | 180.0° |
| C03 | C04 | C05 | C06 | 0.3° | 0.0° |
| C03 | C04 | C26 | F27 | 13.4° | 120.0° |
| C03 | C04 | C26 | F29 | 133.4° | 120.0° |
| C03 | C04 | C26 | F28 | 105.7° | 0.0° |
| H03 | C03 | C04 | C26 | 0.8° | 0.0° |
| H03 | C03 | C04 | C05 | 179.8° | 180.0° |
| C26 | C04 | C05 | C08 | 1.6° | 0.0° |
| C26 | C04 | C05 | C06 | 179.6° | 180.0° |
| C04 | C26 | F27 | F29 | 123.6° | 120.0° |
| C04 | C26 | F27 | F28 | 123.1° | 120.0° |
| C04 | C26 | F29 | F28 | 124.1° | 120.0° |
| C04 | C05 | C08 | C06 | 177.8° | 180.0° |
| C04 | C05 | C06 | N07 | 0.4° | 0.2° |
| C04 | C05 | C06 | H06 | 179.6° | 180.0° |
| C04 | C05 | C08 | C09 | 47.8° | 179.7° |
| C04 | C05 | C08 | N13 | 133.0° | 0.0° |
| C05 | C04 | C26 | F27 | 167.3° | 59.9° |
| C05 | C04 | C26 | F29 | 47.3° | 60.0° |
| C05 | C04 | C26 | F28 | 73.6° | 180.0° |
| C08 | C05 | C06 | N07 | 177.6° | 179.8° |
| C08 | C05 | C06 | H06 | 2.4° | 0.0° |
| C05 | C08 | C09 | N13 | 179.1° | 179.8° |
| C05 | C08 | C09 | C10 | 179.2° | 180.0° |
| C05 | C08 | C09 | H09 | 0.9° | 0.0° |
| C05 | C08 | N13 | C12 | 179.0° | 179.8° |
| C05 | C06 | N07 | H06 | 180.0° | 179.8° |
| C06 | C05 | C08 | C09 | 130.1° | 0.3° |
| C06 | C05 | C08 | N13 | 49.1° | 180.0° |
| C08 | C09 | C10 | H09 | 180.0° | 180.0° |
| C08 | C09 | C10 | N20 | 179.9° | 180.0° |
| C08 | C09 | C10 | N11 | 0.1° | 0.1° |
| C09 | C08 | N13 | C12 | 0.2° | 0.4° |
| N13 | C08 | C09 | C10 | 0.0° | 0.2° |
| N13 | C08 | C09 | H09 | 180.0° | 179.8° |
| C08 | N13 | C12 | N11 | 0.4° | 0.5° |
| C08 | N13 | C12 | N14 | 178.3° | 179.8° |
| C09 | C10 | N20 | N11 | 179.8° | 179.9° |
| C09 | C10 | N11 | C12 | 0.1° | 0.1° |
| C09 | C10 | N20 | C25 | 12.0° | 56.3° |
| C09 | C10 | N20 | C21 | 171.6° | 180.0° |
| H09 | C09 | C10 | N20 | 0.1° | 0.0° |
| H09 | C09 | C10 | N11 | 179.9° | 179.9° |
| N20 | C10 | N11 | C12 | 179.8° | 180.0° |
| C10 | N20 | C25 | C21 | 176.7° | 123.8° |
| C10 | N20 | C21 | C22 | 125.8° | 177.6° |
| C10 | N20 | C21 | H21 | 114.2° | 57.6° |
| C10 | N20 | C21 | H21A | 5.8° | 62.5° |
| C10 | N20 | C25 | C24 | 126.3° | 177.6° |
| C10 | N20 | C25 | H25 | 6.4° | 62.5° |
| C10 | N20 | C25 | H25A | 113.6° | 57.6° |
| C10 | N11 | C12 | N13 | 0.3° | 0.2° |
| C10 | N11 | C12 | N14 | 178.4° | 180.0° |
| N11 | C10 | N20 | C25 | 167.9° | 123.6° |
| N11 | C10 | N20 | C21 | 8.5° | 0.1° |
| N11 | C12 | N13 | N14 | 178.7° | 179.8° |
| N11 | C12 | N14 | C19 | 18.0° | 180.0° |
| N11 | C12 | N14 | C15 | 179.8° | 56.4° |
| N13 | C12 | N14 | C19 | 163.2° | 0.3° |
| N13 | C12 | N14 | C15 | 1.3° | 123.9° |
| C12 | N14 | C19 | C15 | 163.6° | 123.8° |
| C12 | N14 | C15 | C16 | 143.2° | 177.6° |
| C12 | N14 | C15 | H15 | 96.8° | 62.4° |
| C12 | N14 | C15 | H15A | 23.2° | 57.6° |
| C12 | N14 | C19 | C18 | 142.4° | 177.6° |
| C12 | N14 | C19 | H19 | 22.4° | 57.7° |
| C12 | N14 | C19 | H19A | 97.6° | 62.4° |
| C19 | N14 | C15 | C16 | 53.4° | 58.6° |
| C19 | N14 | C15 | H15 | 66.5° | 61.4° |
| C19 | N14 | C15 | H15A | 173.4° | 178.6° |
| N14 | C19 | C18 | O17 | 57.0° | 56.9° |
| N14 | C19 | C18 | H19 | 120.0° | 119.9° |
| N14 | C19 | C18 | H19A | 120.0° | 120.0° |
| N14 | C19 | C18 | H18 | 177.0° | 176.8° |
| N14 | C19 | C18 | H18A | 63.0° | 63.1° |
| N14 | C19 | H19 | H19A | 120.1° | 120.1° |
| N14 | C15 | C16 | H15 | 120.0° | 120.0° |
| N14 | C15 | C16 | H15A | 120.0° | 119.9° |
| N14 | C15 | H15 | H15A | 119.9° | 120.0° |
| N14 | C15 | C16 | O17 | 56.0° | 56.9° |
| N14 | C15 | C16 | H16 | 176.0° | 176.8° |
| N14 | C15 | C16 | H16A | 64.0° | 63.0° |
| C15 | N14 | C19 | C18 | 54.0° | 58.6° |
| C15 | N14 | C19 | H19 | 174.0° | 178.6° |
| C15 | N14 | C19 | H19A | 66.1° | 61.4° |
| C16 | C15 | H15 | H15A | 120.0° | 120.1° |
| C15 | C16 | O17 | H16 | 120.0° | 119.9° |
| C15 | C16 | O17 | H16A | 120.0° | 119.9° |
| C15 | C16 | H16 | H16A | 119.1° | 120.1° |
| C15 | C16 | O17 | C18 | 59.8° | 58.7° |
| H15 | C15 | C16 | O17 | 64.0° | 63.1° |
| H15 | C15 | C16 | H16 | 56.0° | 56.8° |
| H15 | C15 | C16 | H16A | 176.0° | 177.0° |
| H15A | C15 | C16 | O17 | 176.0° | 176.8° |
| H15A | C15 | C16 | H16 | 64.0° | 63.3° |
| H15A | C15 | C16 | H16A | 56.0° | 56.9° |
| O17 | C16 | H16 | H16A | 119.1° | 120.2° |
| C16 | O17 | C18 | C19 | 60.4° | 58.7° |
| C16 | O17 | C18 | H18 | 179.6° | 178.6° |
| C16 | O17 | C18 | H18A | 59.6° | 61.3° |
| H16 | C16 | O17 | C18 | 179.8° | 178.6° |
| H16A | C16 | O17 | C18 | 60.2° | 61.2° |
| O17 | C18 | C19 | H18 | 120.0° | 119.9° |
| O17 | C18 | C19 | H18A | 120.0° | 120.0° |
| O17 | C18 | H18 | H18A | 119.2° | 120.1° |
| O17 | C18 | C19 | H19 | 177.1° | 176.8° |
| O17 | C18 | C19 | H19A | 63.0° | 63.1° |
| C19 | C18 | H18 | H18A | 119.2° | 120.2° |
| C18 | C19 | H19 | H19A | 120.1° | 120.2° |
| H18 | C18 | C19 | H19 | 62.9° | 63.4° |
| H18 | C18 | C19 | H19A | 57.0° | 56.8° |
| H18A | C18 | C19 | H19 | 57.1° | 56.8° |
| H18A | C18 | C19 | H19A | 177.0° | 176.9° |
| C25 | N20 | C21 | C22 | 50.9° | 58.6° |
| C25 | N20 | C21 | H21 | 69.1° | 178.5° |
| C25 | N20 | C21 | H21A | 170.9° | 61.3° |
| N20 | C25 | C24 | O23 | 54.8° | 56.8° |
| N20 | C25 | C24 | H25 | 120.0° | 119.9° |
| N20 | C25 | C24 | H25A | 120.0° | 120.0° |
| N20 | C25 | C24 | H24 | 174.8° | 63.1° |
| N20 | C25 | C24 | H24A | 65.2° | 176.8° |
| N20 | C25 | H25 | H25A | 119.9° | 120.1° |
| N20 | C21 | C22 | H21 | 120.0° | 120.0° |
| N20 | C21 | C22 | H21A | 120.0° | 119.9° |
| N20 | C21 | H21 | H21A | 120.0° | 120.2° |
| N20 | C21 | C22 | O23 | 55.9° | 56.8° |
| N20 | C21 | C22 | H22 | 176.0° | 63.1° |
| N20 | C21 | C22 | H22A | 64.1° | 176.8° |
| C21 | N20 | C25 | C24 | 50.3° | 58.6° |
| C21 | N20 | C25 | H25 | 170.3° | 61.3° |
| C21 | N20 | C25 | H25A | 69.7° | 178.6° |
| C22 | C21 | H21 | H21A | 120.0° | 120.1° |
| C21 | C22 | O23 | H22 | 120.0° | 120.0° |
| C21 | C22 | O23 | H22A | 120.0° | 120.0° |
| C21 | C22 | H22 | H22A | 119.1° | 120.1° |
| C21 | C22 | O23 | C24 | 61.8° | 58.7° |
| H21 | C21 | C22 | O23 | 64.0° | 176.8° |
| H21 | C21 | C22 | H22 | 56.0° | 56.9° |
| H21 | C21 | C22 | H22A | 176.0° | 63.2° |
| H21A | C21 | C22 | O23 | 175.9° | 63.1° |
| H21A | C21 | C22 | H22 | 64.0° | 176.9° |
| H21A | C21 | C22 | H22A | 55.9° | 56.9° |
| O23 | C22 | H22 | H22A | 119.2° | 120.1° |
| C22 | O23 | C24 | C25 | 61.1° | 58.7° |
| C22 | O23 | C24 | H24 | 178.9° | 61.3° |
| C22 | O23 | C24 | H24A | 58.9° | 178.6° |
| H22 | C22 | O23 | C24 | 178.2° | 61.3° |
| H22A | C22 | O23 | C24 | 58.2° | 178.6° |
| O23 | C24 | C25 | H24 | 120.0° | 119.9° |
| O23 | C24 | C25 | H24A | 120.0° | 120.0° |
| O23 | C24 | H24 | H24A | 119.1° | 120.1° |
| O23 | C24 | C25 | H25 | 174.8° | 63.1° |
| O23 | C24 | C25 | H25A | 65.2° | 176.8° |
| C25 | C24 | H24 | H24A | 119.1° | 120.1° |
| C24 | C25 | H25 | H25A | 119.9° | 120.1° |
| H24 | C24 | C25 | H25 | 65.2° | 177.0° |
| H24 | C24 | C25 | H25A | 54.8° | 56.9° |
| H24A | C24 | C25 | H25 | 54.8° | 56.9° |
| H24A | C24 | C25 | H25A | 174.8° | 63.3° |
| F27 | C26 | F29 | F28 | 112.2° | 120.0° |
