A1BUU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | C07 | doub | 1.38Å | 1.36Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.35Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.36Å | Aromatic |
| C09 | C10 | doub | 1.39Å | 1.37Å | Aromatic |
| O12 | C11 | doub | 1.22Å | 1.19Å | |
| C06 | C05 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C05 | sing | 1.41Å | 1.36Å | Aromatic |
| C10 | C11 | sing | 1.48Å | 1.51Å | |
| C05 | C03 | sing | 1.48Å | 1.53Å | |
| C11 | C13 | sing | 1.48Å | 1.53Å | |
| C03 | O04 | doub | 1.21Å | 1.19Å | |
| C03 | O02 | sing | 1.35Å | 1.42Å | |
| C13 | C14 | doub | 1.40Å | 1.38Å | Aromatic |
| C13 | C19 | sing | 1.40Å | 1.37Å | Aromatic |
| O02 | C01 | sing | 1.45Å | 1.42Å | |
| C14 | C15 | sing | 1.38Å | 1.35Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C16 | doub | 1.39Å | 1.37Å | Aromatic |
| C18 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | F17 | sing | 1.35Å | 1.37Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C08 | C09 | 120.0° | 120.5° |
| C08 | C07 | C06 | 120.7° | 120.4° |
| C08 | C07 | H071 | 119.6° | 119.8° |
| C07 | C08 | H081 | 120.0° | 119.8° |
| C08 | C09 | C10 | 119.9° | 120.0° |
| C09 | C08 | H081 | 120.0° | 119.8° |
| C08 | C09 | H091 | 120.1° | 120.1° |
| C07 | C06 | C05 | 119.4° | 120.0° |
| C07 | C06 | H061 | 120.3° | 120.0° |
| C06 | C07 | H071 | 119.6° | 119.8° |
| C09 | C10 | C05 | 120.6° | 119.6° |
| C09 | C10 | C11 | 121.1° | 120.2° |
| C10 | C09 | H091 | 120.0° | 120.0° |
| O12 | C11 | C10 | 121.7° | 120.0° |
| O12 | C11 | C13 | 121.8° | 120.0° |
| C06 | C05 | C10 | 119.4° | 119.6° |
| C06 | C05 | C03 | 120.2° | 120.2° |
| C05 | C06 | H061 | 120.3° | 120.0° |
| C05 | C10 | C11 | 118.4° | 120.2° |
| C10 | C05 | C03 | 120.4° | 120.2° |
| C10 | C11 | C13 | 116.5° | 120.0° |
| C05 | C03 | O04 | 119.7° | 120.0° |
| C05 | C03 | O02 | 118.5° | 120.0° |
| C11 | C13 | C14 | 118.6° | 120.1° |
| C11 | C13 | C19 | 121.6° | 120.1° |
| O04 | C03 | O02 | 121.8° | 120.0° |
| C03 | O02 | C01 | 114.6° | 117.0° |
| C14 | C13 | C19 | 119.8° | 119.8° |
| C13 | C14 | C15 | 121.6° | 119.8° |
| C13 | C14 | H141 | 119.2° | 120.1° |
| C13 | C19 | C18 | 119.2° | 119.9° |
| C13 | C19 | H191 | 120.4° | 120.1° |
| O02 | C01 | H011 | 109.5° | 109.5° |
| O02 | C01 | H013 | 109.5° | 109.5° |
| O02 | C01 | H012 | 109.5° | 109.5° |
| C14 | C15 | C16 | 118.6° | 120.2° |
| C14 | C15 | H151 | 120.7° | 119.9° |
| C15 | C14 | H141 | 119.2° | 120.1° |
| C19 | C18 | C16 | 120.3° | 120.1° |
| C19 | C18 | H181 | 119.9° | 119.9° |
| C18 | C19 | H191 | 120.4° | 120.0° |
| C15 | C16 | C18 | 120.5° | 120.2° |
| C15 | C16 | F17 | 120.3° | 119.9° |
| C16 | C15 | H151 | 120.7° | 119.9° |
| C18 | C16 | F17 | 119.2° | 119.9° |
| C16 | C18 | H181 | 119.8° | 119.9° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.4° | 109.4° |
| H013 | C01 | H012 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C08 | C09 | H081 | 180.0° | 179.6° |
| C08 | C07 | C06 | H071 | 180.0° | 179.9° |
| C07 | C08 | C09 | C10 | 0.4° | 0.6° |
| C08 | C07 | C06 | C05 | 1.1° | 0.1° |
| C08 | C07 | C06 | H061 | 178.9° | 179.9° |
| C07 | C08 | C09 | H091 | 179.7° | 180.0° |
| C09 | C08 | C07 | C06 | 0.3° | 0.3° |
| C08 | C09 | C10 | H091 | 180.0° | 179.5° |
| C08 | C09 | C10 | C05 | 0.2° | 0.6° |
| C08 | C09 | C10 | C11 | 179.5° | 179.8° |
| C09 | C08 | C07 | H071 | 179.7° | 179.8° |
| C07 | C06 | C05 | H061 | 180.0° | 180.0° |
| C07 | C06 | C05 | C10 | 1.2° | 0.1° |
| C07 | C06 | C05 | C03 | 178.9° | 180.0° |
| C06 | C07 | C08 | H081 | 179.7° | 180.0° |
| C09 | C10 | C11 | O12 | 74.0° | 76.4° |
| C09 | C10 | C05 | C06 | 0.6° | 0.3° |
| C09 | C10 | C05 | C11 | 179.3° | 179.7° |
| C09 | C10 | C05 | C03 | 179.5° | 179.7° |
| C09 | C10 | C11 | C13 | 107.4° | 103.6° |
| C10 | C09 | C08 | H081 | 179.7° | 179.8° |
| O12 | C11 | C10 | C05 | 105.3° | 103.2° |
| O12 | C11 | C10 | C13 | 178.7° | 180.0° |
| O12 | C11 | C13 | C14 | 137.2° | 5.6° |
| O12 | C11 | C13 | C19 | 43.9° | 174.7° |
| C06 | C05 | C10 | C03 | 179.9° | 179.9° |
| C06 | C05 | C10 | C11 | 178.7° | 180.0° |
| C06 | C05 | C03 | O04 | 156.5° | 174.3° |
| C06 | C05 | C03 | O02 | 24.1° | 5.7° |
| C05 | C06 | C07 | H071 | 178.9° | 180.0° |
| C05 | C10 | C11 | C13 | 73.3° | 76.7° |
| C10 | C05 | C03 | O04 | 23.4° | 5.8° |
| C10 | C05 | C03 | O02 | 156.0° | 174.2° |
| C10 | C05 | C06 | H061 | 178.8° | 180.0° |
| C05 | C10 | C09 | H091 | 179.8° | 180.0° |
| C11 | C10 | C05 | C03 | 1.2° | 0.1° |
| C10 | C11 | C13 | C14 | 44.1° | 174.4° |
| C10 | C11 | C13 | C19 | 134.8° | 5.4° |
| C11 | C10 | C09 | H091 | 0.5° | 0.3° |
| C05 | C03 | O04 | O02 | 179.4° | 180.0° |
| C05 | C03 | O02 | C01 | 61.1° | 180.0° |
| C03 | C05 | C06 | H061 | 1.1° | 0.0° |
| C11 | C13 | C14 | C19 | 178.9° | 179.7° |
| C11 | C13 | C14 | C15 | 179.8° | 179.7° |
| C11 | C13 | C19 | C18 | 180.0° | 179.7° |
| C11 | C13 | C14 | H141 | 0.2° | 0.3° |
| C11 | C13 | C19 | H191 | 0.0° | 0.2° |
| O04 | C03 | O02 | C01 | 118.2° | 0.1° |
| C03 | O02 | C01 | H011 | 180.0° | 59.9° |
| C03 | O02 | C01 | H013 | 60.0° | 180.0° |
| C03 | O02 | C01 | H012 | 60.0° | 60.0° |
| C13 | C14 | C15 | H141 | 180.0° | 179.9° |
| C14 | C13 | C19 | C18 | 1.1° | 0.0° |
| C13 | C14 | C15 | C16 | 0.3° | 0.0° |
| C13 | C14 | C15 | H151 | 179.7° | 180.0° |
| C14 | C13 | C19 | H191 | 178.9° | 179.9° |
| C19 | C13 | C14 | C15 | 0.9° | 0.0° |
| C13 | C19 | C18 | H191 | 180.0° | 179.9° |
| C13 | C19 | C18 | C16 | 0.7° | 0.1° |
| C19 | C13 | C14 | H141 | 179.1° | 180.0° |
| C13 | C19 | C18 | H181 | 179.3° | 179.9° |
| O02 | C01 | H011 | H013 | 120.0° | 120.0° |
| O02 | C01 | H011 | H012 | 120.0° | 120.0° |
| O02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C14 | C15 | C16 | H151 | 180.0° | 180.0° |
| C14 | C15 | C16 | C18 | 0.1° | 0.0° |
| C14 | C15 | C16 | F17 | 179.8° | 180.0° |
| C19 | C18 | C16 | C15 | 0.1° | 0.1° |
| C19 | C18 | C16 | H181 | 180.0° | 179.9° |
| C19 | C18 | C16 | F17 | 180.0° | 179.9° |
| C15 | C16 | C18 | F17 | 179.9° | 180.0° |
| C16 | C15 | C14 | H141 | 179.7° | 180.0° |
| C15 | C16 | C18 | H181 | 179.9° | 179.9° |
| C18 | C16 | C15 | H151 | 179.9° | 180.0° |
| C16 | C18 | C19 | H191 | 179.3° | 180.0° |
| F17 | C16 | C15 | H151 | 0.2° | 0.0° |
| F17 | C16 | C18 | H181 | 0.0° | 0.0° |
| H151 | C15 | C14 | H141 | 0.3° | 0.0° |
| H011 | C01 | H013 | H012 | 120.0° | 120.0° |
| H061 | C06 | C07 | H071 | 1.1° | 0.0° |
| H071 | C07 | C08 | H081 | 0.3° | 0.1° |
| H081 | C08 | C09 | H091 | 0.3° | 0.3° |
| H181 | C18 | C19 | H191 | 0.8° | 0.1° |
