5DN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | C02 | doub | 1.21Å | 1.27Å | |
| C02 | O01 | sing | 1.35Å | 1.26Å | |
| C02 | C04 | sing | 1.48Å | 1.58Å | |
| C20 | C19 | doub | 1.36Å | 1.41Å | Aromatic |
| C20 | C21 | sing | 1.40Å | 1.45Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.44Å | Aromatic |
| C04 | C21 | doub | 1.46Å | 1.46Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.41Å | Aromatic |
| C21 | C15 | sing | 1.42Å | 1.42Å | Aromatic |
| C05 | C06 | doub | 1.40Å | 1.46Å | Aromatic |
| C18 | C16 | doub | 1.36Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.41Å | 1.43Å | Aromatic |
| C15 | N14 | doub | 1.33Å | 1.38Å | Aromatic |
| C16 | F17 | sing | 1.35Å | 1.38Å | |
| C06 | N14 | sing | 1.32Å | 1.37Å | Aromatic |
| C06 | C07 | sing | 1.48Å | 1.49Å | |
| C08 | C07 | doub | 1.39Å | 1.42Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.42Å | Aromatic |
| C07 | C13 | sing | 1.39Å | 1.42Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.42Å | Aromatic |
| C13 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | BR | sing | 1.89Å | 1.96Å | |
| O01 | H1 | sing | 0.97Å | 0.95Å | |
| C05 | H2 | sing | 1.08Å | 1.08Å | |
| C08 | H3 | sing | 1.08Å | 1.08Å | |
| C09 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O03 | C02 | O01 | 122.6° | 120.0° |
| O03 | C02 | C04 | 119.9° | 120.0° |
| O01 | C02 | C04 | 117.5° | 120.0° |
| C02 | O01 | H1 | 109.5° | 117.0° |
| C02 | C04 | C21 | 123.7° | 121.4° |
| C02 | C04 | C05 | 117.9° | 121.4° |
| C19 | C20 | C21 | 120.8° | 119.6° |
| C20 | C19 | C18 | 120.5° | 120.9° |
| C20 | C19 | H8 | 119.7° | 119.5° |
| C19 | C20 | H9 | 119.6° | 120.2° |
| C20 | C21 | C04 | 123.4° | 121.5° |
| C20 | C21 | C15 | 118.6° | 119.9° |
| C21 | C20 | H9 | 119.6° | 120.2° |
| C19 | C18 | C16 | 117.3° | 121.1° |
| C19 | C18 | H7 | 121.4° | 119.4° |
| C18 | C19 | H8 | 119.8° | 119.6° |
| C21 | C04 | C05 | 118.3° | 117.3° |
| C04 | C21 | C15 | 118.0° | 118.6° |
| C04 | C05 | C06 | 120.0° | 119.4° |
| C04 | C05 | H2 | 120.0° | 120.3° |
| C21 | C15 | C16 | 118.4° | 118.9° |
| C21 | C15 | N14 | 123.5° | 120.1° |
| C05 | C06 | N14 | 121.1° | 122.3° |
| C05 | C06 | C07 | 122.0° | 118.8° |
| C06 | C05 | H2 | 120.0° | 120.3° |
| C18 | C16 | C15 | 124.5° | 119.6° |
| C18 | C16 | F17 | 116.3° | 120.2° |
| C16 | C18 | H7 | 121.4° | 119.5° |
| C16 | C15 | N14 | 118.1° | 121.0° |
| C15 | C16 | F17 | 119.2° | 120.2° |
| C15 | N14 | C06 | 119.1° | 122.3° |
| N14 | C06 | C07 | 116.9° | 118.8° |
| C06 | C07 | C08 | 121.8° | 120.2° |
| C06 | C07 | C13 | 119.7° | 120.1° |
| C07 | C08 | C09 | 120.4° | 119.9° |
| C08 | C07 | C13 | 118.4° | 119.8° |
| C07 | C08 | H3 | 119.8° | 120.0° |
| C08 | C09 | C10 | 120.4° | 120.1° |
| C09 | C08 | H3 | 119.8° | 120.0° |
| C08 | C09 | H4 | 119.8° | 119.9° |
| C07 | C13 | C11 | 120.3° | 119.8° |
| C07 | C13 | H6 | 119.9° | 120.1° |
| C09 | C10 | C11 | 118.8° | 120.2° |
| C10 | C09 | H4 | 119.8° | 119.9° |
| C09 | C10 | H5 | 120.6° | 119.9° |
| C13 | C11 | C10 | 121.8° | 120.1° |
| C13 | C11 | BR | 119.2° | 119.9° |
| C11 | C13 | H6 | 119.9° | 120.1° |
| C10 | C11 | BR | 119.0° | 120.0° |
| C11 | C10 | H5 | 120.6° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O03 | C02 | O01 | C04 | 179.6° | 179.9° |
| O03 | C02 | C04 | C21 | 44.6° | 6.0° |
| O03 | C02 | C04 | C05 | 140.1° | 174.3° |
| O03 | C02 | O01 | H1 | 0.0° | 0.0° |
| O01 | C02 | C04 | C21 | 135.0° | 174.0° |
| O01 | C02 | C04 | C05 | 40.3° | 5.6° |
| C02 | C04 | C21 | C20 | 4.4° | 0.7° |
| C02 | C04 | C21 | C05 | 175.3° | 179.7° |
| C02 | C04 | C21 | C15 | 176.3° | 179.8° |
| C02 | C04 | C05 | C06 | 176.7° | 179.9° |
| C04 | C02 | O01 | H1 | 179.6° | 180.0° |
| C02 | C04 | C05 | H2 | 3.3° | 0.1° |
| C19 | C20 | C21 | H9 | 180.0° | 179.7° |
| C20 | C19 | C18 | H8 | 180.0° | 179.9° |
| C19 | C20 | C21 | C04 | 179.0° | 179.7° |
| C19 | C20 | C21 | C15 | 0.3° | 0.6° |
| C20 | C19 | C18 | C16 | 0.8° | 0.1° |
| C20 | C19 | C18 | H7 | 179.3° | 180.0° |
| C21 | C20 | C19 | C18 | 0.1° | 0.3° |
| C20 | C21 | C04 | C15 | 179.3° | 179.1° |
| C20 | C21 | C04 | C05 | 179.8° | 179.7° |
| C20 | C21 | C15 | C16 | 0.1° | 0.6° |
| C20 | C21 | C15 | N14 | 179.4° | 179.7° |
| C21 | C20 | C19 | H8 | 179.9° | 179.7° |
| C19 | C18 | C16 | H7 | 180.0° | 179.9° |
| C19 | C18 | C16 | C15 | 1.0° | 0.1° |
| C19 | C18 | C16 | F17 | 177.5° | 180.0° |
| C18 | C19 | C20 | H9 | 179.9° | 180.0° |
| C21 | C04 | C05 | C06 | 1.1° | 0.3° |
| C04 | C21 | C15 | C16 | 179.2° | 179.7° |
| C04 | C21 | C15 | N14 | 0.1° | 0.5° |
| C21 | C04 | C05 | H2 | 178.9° | 179.8° |
| C04 | C21 | C20 | H9 | 1.1° | 0.6° |
| C05 | C04 | C21 | C15 | 0.9° | 0.5° |
| C04 | C05 | C06 | H2 | 180.0° | 179.9° |
| C04 | C05 | C06 | N14 | 0.5° | 0.0° |
| C04 | C05 | C06 | C07 | 179.7° | 180.0° |
| C21 | C15 | C16 | C18 | 0.6° | 0.3° |
| C21 | C15 | C16 | N14 | 179.3° | 179.7° |
| C21 | C15 | C16 | F17 | 176.9° | 179.7° |
| C21 | C15 | N14 | C06 | 0.6° | 0.3° |
| C15 | C21 | C20 | H9 | 179.7° | 179.7° |
| C05 | C06 | N14 | C15 | 0.4° | 0.0° |
| C05 | C06 | N14 | C07 | 179.3° | 180.0° |
| C05 | C06 | C07 | C08 | 3.1° | 0.3° |
| C05 | C06 | C07 | C13 | 178.2° | 180.0° |
| C18 | C16 | C15 | F17 | 176.4° | 180.0° |
| C18 | C16 | C15 | N14 | 178.8° | 180.0° |
| C16 | C18 | C19 | H8 | 179.2° | 180.0° |
| C16 | C15 | N14 | C06 | 179.9° | 180.0° |
| C15 | C16 | C18 | H7 | 179.0° | 180.0° |
| N14 | C15 | C16 | F17 | 2.4° | 0.0° |
| C15 | N14 | C06 | C07 | 178.9° | 180.0° |
| F17 | C16 | C18 | H7 | 2.5° | 0.0° |
| N14 | C06 | C07 | C08 | 176.2° | 179.8° |
| N14 | C06 | C07 | C13 | 2.5° | 0.0° |
| N14 | C06 | C05 | H2 | 179.5° | 179.9° |
| C06 | C07 | C08 | C13 | 178.7° | 179.7° |
| C06 | C07 | C08 | C09 | 179.0° | 180.0° |
| C06 | C07 | C13 | C11 | 178.9° | 179.8° |
| C07 | C06 | C05 | H2 | 0.3° | 0.0° |
| C06 | C07 | C08 | H3 | 1.0° | 0.0° |
| C06 | C07 | C13 | H6 | 1.1° | 0.0° |
| C07 | C08 | C09 | H3 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 0.2° | 0.0° |
| C08 | C07 | C13 | C11 | 0.1° | 0.5° |
| C07 | C08 | C09 | H4 | 179.8° | 179.9° |
| C08 | C07 | C13 | H6 | 179.9° | 179.8° |
| C09 | C08 | C07 | C13 | 0.3° | 0.2° |
| C08 | C09 | C10 | H4 | 180.0° | 179.9° |
| C08 | C09 | C10 | C11 | 0.1° | 0.0° |
| C08 | C09 | C10 | H5 | 179.9° | 179.9° |
| C07 | C13 | C11 | H6 | 180.0° | 179.7° |
| C07 | C13 | C11 | C10 | 0.2° | 0.6° |
| C07 | C13 | C11 | BR | 179.1° | 179.7° |
| C13 | C07 | C08 | H3 | 179.7° | 179.8° |
| C09 | C10 | C11 | C13 | 0.3° | 0.3° |
| C09 | C10 | C11 | H5 | 180.0° | 179.9° |
| C09 | C10 | C11 | BR | 179.2° | 180.0° |
| C10 | C09 | C08 | H3 | 179.8° | 180.0° |
| C13 | C11 | C10 | BR | 178.9° | 179.7° |
| C13 | C11 | C10 | H5 | 179.7° | 179.8° |
| C11 | C10 | C09 | H4 | 179.9° | 180.0° |
| C10 | C11 | C13 | H6 | 179.8° | 179.7° |
| BR | C11 | C10 | H5 | 0.8° | 0.1° |
| BR | C11 | C13 | H6 | 0.9° | 0.0° |
| H3 | C08 | C09 | H4 | 0.2° | 0.1° |
| H4 | C09 | C10 | H5 | 0.1° | 0.1° |
| H7 | C18 | C19 | H8 | 0.8° | 0.1° |
| H8 | C19 | C20 | H9 | 0.1° | 0.0° |
