0C3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O24 | C22 | doub | 1.21Å | 1.26Å | |
| O23 | C22 | sing | 1.35Å | 1.27Å | |
| C22 | C19 | sing | 1.47Å | 1.49Å | |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C09 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C09 | N03 | sing | 1.40Å | 1.42Å | |
| C21 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | N04 | sing | 1.39Å | 1.44Å | |
| F27 | C15 | sing | 1.40Å | 1.34Å | |
| F26 | C15 | sing | 1.40Å | 1.33Å | |
| C15 | F25 | sing | 1.40Å | 1.34Å | |
| N03 | C07 | sing | 1.39Å | 1.42Å | |
| N02 | C07 | doub | 1.33Å | 1.35Å | Aromatic |
| N02 | C06 | sing | 1.32Å | 1.34Å | Aromatic |
| N04 | C06 | sing | 1.39Å | 1.44Å | |
| C07 | C08 | sing | 1.40Å | 1.39Å | Aromatic |
| C06 | N01 | doub | 1.32Å | 1.35Å | Aromatic |
| C08 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
| N01 | C05 | sing | 1.33Å | 1.35Å | Aromatic |
| N03 | H1 | sing | 0.97Å | 1.00Å | |
| N04 | H2 | sing | 0.97Å | 1.00Å | |
| C05 | H3 | sing | 1.08Å | 1.08Å | |
| C08 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| O23 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O24 | C22 | O23 | 121.2° | 120.0° |
| O24 | C22 | C19 | 119.7° | 120.0° |
| O23 | C22 | C19 | 119.1° | 120.0° |
| C22 | O23 | H13 | 109.5° | 117.0° |
| C22 | C19 | C18 | 119.5° | 120.1° |
| C22 | C19 | C20 | 119.7° | 120.1° |
| C11 | C12 | C13 | 120.9° | 120.2° |
| C12 | C11 | C10 | 119.1° | 120.0° |
| C12 | C11 | H6 | 120.5° | 120.0° |
| C11 | C12 | H7 | 119.5° | 119.9° |
| C12 | C13 | C14 | 120.6° | 120.1° |
| C13 | C12 | H7 | 119.5° | 119.9° |
| C12 | C13 | H8 | 119.7° | 120.0° |
| C18 | C19 | C20 | 120.8° | 119.9° |
| C19 | C18 | C17 | 118.6° | 119.9° |
| C19 | C18 | H10 | 120.7° | 120.0° |
| C19 | C20 | C21 | 119.8° | 119.9° |
| C19 | C20 | H11 | 120.1° | 120.0° |
| C11 | C10 | C09 | 120.1° | 120.0° |
| C11 | C10 | H5 | 119.9° | 120.0° |
| C10 | C11 | H6 | 120.5° | 119.9° |
| C18 | C17 | C16 | 121.1° | 120.1° |
| C18 | C17 | H9 | 119.4° | 119.9° |
| C17 | C18 | H10 | 120.7° | 120.1° |
| C13 | C14 | C09 | 118.1° | 119.9° |
| C13 | C14 | C15 | 118.8° | 120.1° |
| C14 | C13 | H8 | 119.7° | 119.9° |
| C20 | C21 | C16 | 120.1° | 120.1° |
| C21 | C20 | H11 | 120.1° | 120.0° |
| C20 | C21 | H12 | 120.0° | 120.0° |
| C10 | C09 | C14 | 121.2° | 119.9° |
| C10 | C09 | N03 | 118.1° | 120.1° |
| C09 | C10 | H5 | 119.9° | 120.0° |
| C17 | C16 | C21 | 119.5° | 120.2° |
| C17 | C16 | N04 | 122.0° | 119.9° |
| C16 | C17 | H9 | 119.4° | 120.0° |
| C09 | C14 | C15 | 123.1° | 120.0° |
| C14 | C09 | N03 | 120.7° | 120.0° |
| C14 | C15 | F27 | 109.3° | 109.5° |
| C14 | C15 | F26 | 109.2° | 109.5° |
| C14 | C15 | F25 | 112.5° | 109.4° |
| C09 | N03 | C07 | 120.6° | 120.0° |
| C09 | N03 | H1 | 119.7° | 120.0° |
| C21 | C16 | N04 | 118.4° | 119.9° |
| C16 | C21 | H12 | 120.0° | 120.0° |
| C16 | N04 | C06 | 126.7° | 120.0° |
| C16 | N04 | H2 | 116.7° | 120.1° |
| F27 | C15 | F26 | 109.3° | 109.5° |
| F27 | C15 | F25 | 108.0° | 109.4° |
| F26 | C15 | F25 | 108.6° | 109.5° |
| N03 | C07 | N02 | 120.0° | 120.5° |
| N03 | C07 | C08 | 118.8° | 120.4° |
| C07 | N03 | H1 | 119.7° | 120.0° |
| C07 | N02 | C06 | 119.3° | 120.6° |
| N02 | C07 | C08 | 121.1° | 119.0° |
| N02 | C06 | N04 | 121.2° | 119.2° |
| N02 | C06 | N01 | 121.4° | 121.6° |
| N04 | C06 | N01 | 117.5° | 119.2° |
| C06 | N04 | H2 | 116.7° | 119.9° |
| C07 | C08 | C05 | 118.2° | 118.5° |
| C07 | C08 | H4 | 120.9° | 120.7° |
| C06 | N01 | C05 | 121.5° | 120.9° |
| C08 | C05 | N01 | 118.6° | 119.3° |
| C08 | C05 | H3 | 120.7° | 120.4° |
| C05 | C08 | H4 | 120.9° | 120.8° |
| N01 | C05 | H3 | 120.7° | 120.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O24 | C22 | O23 | C19 | 178.5° | 180.0° |
| O24 | C22 | C19 | C18 | 28.8° | 0.1° |
| O24 | C22 | C19 | C20 | 152.7° | 179.9° |
| O24 | C22 | O23 | H13 | 0.0° | 0.0° |
| O23 | C22 | C19 | C18 | 149.8° | 180.0° |
| O23 | C22 | C19 | C20 | 28.8° | 0.1° |
| C22 | C19 | C18 | C20 | 178.6° | 179.9° |
| C22 | C19 | C18 | C17 | 179.2° | 180.0° |
| C22 | C19 | C20 | C21 | 178.7° | 179.8° |
| C22 | C19 | C18 | H10 | 0.8° | 0.1° |
| C22 | C19 | C20 | H11 | 1.3° | 0.1° |
| C19 | C22 | O23 | H13 | 178.5° | 180.0° |
| C11 | C12 | C13 | H7 | 180.0° | 180.0° |
| C12 | C11 | C10 | H6 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.2° |
| C12 | C11 | C10 | C09 | 0.2° | 0.1° |
| C12 | C11 | C10 | H5 | 179.8° | 179.9° |
| C11 | C12 | C13 | H8 | 179.9° | 180.0° |
| C13 | C12 | C11 | C10 | 0.3° | 0.1° |
| C12 | C13 | C14 | H8 | 180.0° | 179.8° |
| C12 | C13 | C14 | C09 | 0.2° | 0.5° |
| C12 | C13 | C14 | C15 | 179.8° | 180.0° |
| C13 | C12 | C11 | H6 | 179.8° | 179.9° |
| C19 | C18 | C17 | H10 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.1° | 0.4° |
| C19 | C18 | C17 | C16 | 1.3° | 0.1° |
| C19 | C18 | C17 | H9 | 178.7° | 180.0° |
| C18 | C19 | C20 | H11 | 179.9° | 180.0° |
| C20 | C19 | C18 | C17 | 0.6° | 0.1° |
| C19 | C20 | C21 | H11 | 180.0° | 179.7° |
| C19 | C20 | C21 | C16 | 0.4° | 0.6° |
| C20 | C19 | C18 | H10 | 179.4° | 180.0° |
| C19 | C20 | C21 | H12 | 179.6° | 179.9° |
| C11 | C10 | C09 | H5 | 180.0° | 180.0° |
| C11 | C10 | C09 | C14 | 0.1° | 0.2° |
| C11 | C10 | C09 | N03 | 179.3° | 179.9° |
| C10 | C11 | C12 | H7 | 179.7° | 179.9° |
| C18 | C17 | C16 | H9 | 180.0° | 179.9° |
| C18 | C17 | C16 | C21 | 1.5° | 0.3° |
| C18 | C17 | C16 | N04 | 179.3° | 180.0° |
| C13 | C14 | C09 | C10 | 0.3° | 0.6° |
| C13 | C14 | C09 | C15 | 180.0° | 179.5° |
| C13 | C14 | C09 | N03 | 179.5° | 179.7° |
| C13 | C14 | C15 | F27 | 65.6° | 120.0° |
| C13 | C14 | C15 | F26 | 53.8° | 120.0° |
| C13 | C14 | C15 | F25 | 174.4° | 0.0° |
| C14 | C13 | C12 | H7 | 179.9° | 179.8° |
| C20 | C21 | C16 | C17 | 1.0° | 0.6° |
| C20 | C21 | C16 | H12 | 180.0° | 179.5° |
| C20 | C21 | C16 | N04 | 178.9° | 179.7° |
| C10 | C09 | C14 | N03 | 179.2° | 179.7° |
| C10 | C09 | C14 | C15 | 179.7° | 180.0° |
| C10 | C09 | N03 | C07 | 76.2° | 28.3° |
| C10 | C09 | N03 | H1 | 103.8° | 151.6° |
| C09 | C10 | C11 | H6 | 179.8° | 179.9° |
| C17 | C16 | C21 | N04 | 177.8° | 179.7° |
| C17 | C16 | N04 | C06 | 31.7° | 139.4° |
| C17 | C16 | N04 | H2 | 148.3° | 40.6° |
| C16 | C17 | C18 | H10 | 178.7° | 180.0° |
| C17 | C16 | C21 | H12 | 178.9° | 180.0° |
| C09 | C14 | C15 | F27 | 114.3° | 59.5° |
| C09 | C14 | C15 | F26 | 126.2° | 60.5° |
| C09 | C14 | C15 | F25 | 5.6° | 179.5° |
| C14 | C09 | N03 | C07 | 104.6° | 152.0° |
| C14 | C09 | N03 | H1 | 75.4° | 28.1° |
| C14 | C09 | C10 | H5 | 179.9° | 179.7° |
| C09 | C14 | C13 | H8 | 179.8° | 179.7° |
| C15 | C14 | C09 | N03 | 0.5° | 0.3° |
| C14 | C15 | F27 | F26 | 119.4° | 120.1° |
| C14 | C15 | F27 | F25 | 122.7° | 119.9° |
| C14 | C15 | F26 | F25 | 123.0° | 120.0° |
| C15 | C14 | C13 | H8 | 0.2° | 0.2° |
| C09 | N03 | C07 | H1 | 180.0° | 179.9° |
| C09 | N03 | C07 | N02 | 14.2° | 4.7° |
| C09 | N03 | C07 | C08 | 165.7° | 175.4° |
| N03 | C09 | C10 | H5 | 0.7° | 0.0° |
| C21 | C16 | N04 | C06 | 150.5° | 40.8° |
| C21 | C16 | N04 | H2 | 29.5° | 139.1° |
| C21 | C16 | C17 | H9 | 178.5° | 179.8° |
| C16 | C21 | C20 | H11 | 179.7° | 179.7° |
| C16 | N04 | C06 | N02 | 21.7° | 173.7° |
| C16 | N04 | C06 | H2 | 180.0° | 180.0° |
| C16 | N04 | C06 | N01 | 159.0° | 6.3° |
| N04 | C16 | C17 | H9 | 0.7° | 0.0° |
| N04 | C16 | C21 | H12 | 1.1° | 0.2° |
| F27 | C15 | F26 | F25 | 117.6° | 120.0° |
| N03 | C07 | N02 | C08 | 179.8° | 179.9° |
| N03 | C07 | N02 | C06 | 179.7° | 180.0° |
| N03 | C07 | C08 | C05 | 179.6° | 180.0° |
| N03 | C07 | C08 | H4 | 0.4° | 0.1° |
| C07 | N02 | C06 | N04 | 179.8° | 179.9° |
| C07 | N02 | C06 | N01 | 0.9° | 0.1° |
| N02 | C07 | C08 | C05 | 0.3° | 0.1° |
| N02 | C07 | N03 | H1 | 165.9° | 175.3° |
| N02 | C07 | C08 | H4 | 179.7° | 180.0° |
| N02 | C06 | N04 | N01 | 179.3° | 180.0° |
| C06 | N02 | C07 | C08 | 0.5° | 0.1° |
| N02 | C06 | N01 | C05 | 0.5° | 0.0° |
| N02 | C06 | N04 | H2 | 158.3° | 6.3° |
| N04 | C06 | N01 | C05 | 179.8° | 180.0° |
| C07 | C08 | C05 | H4 | 180.0° | 179.9° |
| C07 | C08 | C05 | N01 | 0.6° | 0.1° |
| C08 | C07 | N03 | H1 | 14.3° | 4.5° |
| C07 | C08 | C05 | H3 | 179.4° | 180.0° |
| C06 | N01 | C05 | C08 | 0.2° | 0.0° |
| N01 | C06 | N04 | H2 | 21.0° | 173.7° |
| C06 | N01 | C05 | H3 | 179.7° | 180.0° |
| C08 | C05 | N01 | H3 | 180.0° | 180.0° |
| N01 | C05 | C08 | H4 | 179.4° | 180.0° |
| H3 | C05 | C08 | H4 | 0.7° | 0.0° |
| H5 | C10 | C11 | H6 | 0.2° | 0.1° |
| H6 | C11 | C12 | H7 | 0.2° | 0.1° |
| H7 | C12 | C13 | H8 | 0.1° | 0.0° |
| H9 | C17 | C18 | H10 | 1.3° | 0.1° |
| H11 | C20 | C21 | H12 | 0.4° | 0.3° |
