A1IC9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| F22 | C20 | sing | 1.40Å | 1.36Å | |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.51Å | 1.54Å | |
| C19 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | F23 | sing | 1.40Å | 1.37Å | |
| C20 | F21 | sing | 1.40Å | 1.37Å | |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.53Å | |
| C13 | O12 | sing | 1.43Å | 1.40Å | |
| O12 | N11 | sing | 1.42Å | 1.40Å | |
| N11 | C10 | doub | 1.29Å | 1.25Å | |
| C10 | C09 | sing | 1.47Å | 1.53Å | |
| O03 | C02 | doub | 1.22Å | 1.26Å | |
| C09 | C08 | doub | 1.39Å | 1.38Å | Aromatic |
| C09 | C04 | sing | 1.41Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | C04 | sing | 1.48Å | 1.52Å | |
| C02 | O01 | sing | 1.35Å | 1.26Å | |
| C04 | C05 | doub | 1.39Å | 1.38Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| O01 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C16 | 119.9° | 120.0° |
| C17 | C18 | C19 | 120.4° | 120.0° |
| C18 | C17 | H171 | 120.0° | 119.9° |
| C17 | C18 | H181 | 119.8° | 120.0° |
| C17 | C16 | C15 | 119.8° | 120.0° |
| C17 | C16 | H161 | 120.1° | 120.0° |
| C16 | C17 | H171 | 120.0° | 120.1° |
| C18 | C19 | C20 | 119.9° | 120.0° |
| C18 | C19 | C14 | 119.7° | 120.0° |
| C19 | C18 | H181 | 119.8° | 120.0° |
| F22 | C20 | C19 | 111.3° | 109.5° |
| F22 | C20 | F23 | 108.8° | 109.5° |
| F22 | C20 | F21 | 107.9° | 109.5° |
| C16 | C15 | C14 | 120.3° | 120.0° |
| C16 | C15 | H151 | 119.9° | 120.0° |
| C15 | C16 | H161 | 120.1° | 119.9° |
| C20 | C19 | C14 | 120.4° | 119.9° |
| C19 | C20 | F23 | 109.6° | 109.5° |
| C19 | C20 | F21 | 108.6° | 109.5° |
| C19 | C14 | C15 | 120.0° | 120.0° |
| C19 | C14 | C13 | 120.7° | 120.0° |
| F23 | C20 | F21 | 110.6° | 109.4° |
| C15 | C14 | C13 | 119.4° | 120.0° |
| C14 | C15 | H151 | 119.9° | 120.0° |
| C14 | C13 | O12 | 107.0° | 109.5° |
| C14 | C13 | H131 | 110.1° | 109.4° |
| C14 | C13 | H132 | 110.1° | 109.5° |
| C13 | O12 | N11 | 112.0° | 114.0° |
| O12 | C13 | H131 | 110.1° | 109.5° |
| O12 | C13 | H132 | 110.1° | 109.5° |
| O12 | N11 | C10 | 118.6° | 120.0° |
| N11 | C10 | C09 | 121.8° | 120.0° |
| N11 | C10 | H101 | 119.1° | 120.0° |
| C10 | C09 | C08 | 120.9° | 120.2° |
| C10 | C09 | C04 | 119.1° | 120.2° |
| C09 | C10 | H101 | 119.1° | 120.0° |
| O03 | C02 | C04 | 119.8° | 120.0° |
| O03 | C02 | O01 | 120.8° | 120.0° |
| C08 | C09 | C04 | 120.0° | 119.5° |
| C09 | C08 | C07 | 119.8° | 120.0° |
| C09 | C08 | H081 | 120.1° | 120.0° |
| C09 | C04 | C02 | 117.7° | 120.2° |
| C09 | C04 | C05 | 120.5° | 119.6° |
| C08 | C07 | C06 | 120.1° | 120.5° |
| C08 | C07 | H071 | 120.0° | 119.8° |
| C07 | C08 | H081 | 120.1° | 120.1° |
| C04 | C02 | O01 | 119.4° | 120.0° |
| C02 | C04 | C05 | 121.8° | 120.2° |
| C02 | O01 | H1 | 109.5° | 117.0° |
| C04 | C05 | C06 | 119.6° | 120.0° |
| C04 | C05 | H051 | 120.2° | 120.0° |
| C07 | C06 | C05 | 120.0° | 120.4° |
| C07 | C06 | H061 | 120.0° | 119.8° |
| C06 | C07 | H071 | 119.9° | 119.7° |
| C06 | C05 | H051 | 120.2° | 120.0° |
| C05 | C06 | H061 | 120.0° | 119.8° |
| H131 | C13 | H132 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C16 | H171 | 180.0° | 179.7° |
| C17 | C18 | C19 | H181 | 180.0° | 179.7° |
| C18 | C17 | C16 | C15 | 0.2° | 0.0° |
| C17 | C18 | C19 | C20 | 179.8° | 180.0° |
| C17 | C18 | C19 | C14 | 0.2° | 0.6° |
| C18 | C17 | C16 | H161 | 179.8° | 179.9° |
| C16 | C17 | C18 | C19 | 0.3° | 0.3° |
| C17 | C16 | C15 | H161 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 0.0° | 0.0° |
| C17 | C16 | C15 | H151 | 180.0° | 180.0° |
| C16 | C17 | C18 | H181 | 179.7° | 180.0° |
| C18 | C19 | C20 | F22 | 2.6° | 120.0° |
| C18 | C19 | C20 | C14 | 179.6° | 179.5° |
| C18 | C19 | C20 | F23 | 117.8° | 0.0° |
| C18 | C19 | C20 | F21 | 121.2° | 120.0° |
| C18 | C19 | C14 | C15 | 0.0° | 0.6° |
| C18 | C19 | C14 | C13 | 180.0° | 179.7° |
| C19 | C18 | C17 | H171 | 179.7° | 180.0° |
| F22 | C20 | C19 | F23 | 120.4° | 120.0° |
| F22 | C20 | C19 | F21 | 118.6° | 120.0° |
| F22 | C20 | C19 | C14 | 177.0° | 59.5° |
| F22 | C20 | F23 | F21 | 118.3° | 120.0° |
| C16 | C15 | C14 | C19 | 0.1° | 0.3° |
| C16 | C15 | C14 | H151 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 179.9° | 180.0° |
| C15 | C16 | C17 | H171 | 179.8° | 179.7° |
| C19 | C20 | F23 | F21 | 119.8° | 120.0° |
| C20 | C19 | C14 | C15 | 179.6° | 180.0° |
| C20 | C19 | C14 | C13 | 0.4° | 0.2° |
| C20 | C19 | C18 | H181 | 0.2° | 0.3° |
| C14 | C19 | C20 | F23 | 62.6° | 179.5° |
| C14 | C19 | C20 | F21 | 58.4° | 60.5° |
| C19 | C14 | C15 | C13 | 180.0° | 179.7° |
| C19 | C14 | C13 | O12 | 113.7° | 179.7° |
| C19 | C14 | C13 | H131 | 126.7° | 60.3° |
| C19 | C14 | C13 | H132 | 5.9° | 59.7° |
| C19 | C14 | C15 | H151 | 179.9° | 179.7° |
| C14 | C19 | C18 | H181 | 179.8° | 179.7° |
| C15 | C14 | C13 | O12 | 66.3° | 0.0° |
| C15 | C14 | C13 | H131 | 53.3° | 120.0° |
| C15 | C14 | C13 | H132 | 174.0° | 120.0° |
| C14 | C15 | C16 | H161 | 180.0° | 179.9° |
| C14 | C13 | O12 | H131 | 119.6° | 119.9° |
| C14 | C13 | O12 | H132 | 119.6° | 120.0° |
| C14 | C13 | O12 | N11 | 164.9° | 180.0° |
| C14 | C13 | H131 | H132 | 121.1° | 120.0° |
| C13 | C14 | C15 | H151 | 0.1° | 0.0° |
| C13 | O12 | N11 | C10 | 119.2° | 180.0° |
| O12 | C13 | H131 | H132 | 121.2° | 120.1° |
| O12 | N11 | C10 | C09 | 178.8° | 180.0° |
| O12 | N11 | C10 | H101 | 1.2° | 0.0° |
| N11 | O12 | C13 | H131 | 75.5° | 60.0° |
| N11 | O12 | C13 | H132 | 45.3° | 60.0° |
| N11 | C10 | C09 | H101 | 180.0° | 179.9° |
| N11 | C10 | C09 | C08 | 67.4° | 5.4° |
| N11 | C10 | C09 | C04 | 113.7° | 175.2° |
| C10 | C09 | C08 | C04 | 178.8° | 179.4° |
| C10 | C09 | C08 | C07 | 179.4° | 180.0° |
| C10 | C09 | C04 | C02 | 0.7° | 0.3° |
| C10 | C09 | C04 | C05 | 179.4° | 179.9° |
| C10 | C09 | C08 | H081 | 0.6° | 0.2° |
| O03 | C02 | C04 | C09 | 57.7° | 6.3° |
| O03 | C02 | C04 | O01 | 178.7° | 179.7° |
| O03 | C02 | C04 | C05 | 122.2° | 174.1° |
| O03 | C02 | O01 | H1 | 0.0° | 0.3° |
| C09 | C08 | C07 | H081 | 180.0° | 179.7° |
| C08 | C09 | C04 | C02 | 179.5° | 179.7° |
| C08 | C09 | C04 | C05 | 0.6° | 0.6° |
| C09 | C08 | C07 | C06 | 0.3° | 0.3° |
| C09 | C08 | C07 | H071 | 179.7° | 179.8° |
| C08 | C09 | C10 | H101 | 112.5° | 174.6° |
| C04 | C09 | C08 | C07 | 0.6° | 0.6° |
| C09 | C04 | C02 | C05 | 179.9° | 179.6° |
| C09 | C04 | C02 | O01 | 121.0° | 174.0° |
| C09 | C04 | C05 | C06 | 0.3° | 0.3° |
| C09 | C04 | C05 | H051 | 179.7° | 179.8° |
| C04 | C09 | C08 | H081 | 179.4° | 179.7° |
| C04 | C09 | C10 | H101 | 66.3° | 4.9° |
| C08 | C07 | C06 | H071 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 0.0° | 0.0° |
| C08 | C07 | C06 | H061 | 180.0° | 180.0° |
| C02 | C04 | C05 | C06 | 179.8° | 180.0° |
| C02 | C04 | C05 | H051 | 0.2° | 0.1° |
| C04 | C02 | O01 | H1 | 178.7° | 180.0° |
| O01 | C02 | C04 | C05 | 59.1° | 5.6° |
| C04 | C05 | C06 | C07 | 0.0° | 0.0° |
| C04 | C05 | C06 | H051 | 180.0° | 179.9° |
| C04 | C05 | C06 | H061 | 180.0° | 180.0° |
| C07 | C06 | C05 | H061 | 180.0° | 180.0° |
| C07 | C06 | C05 | H051 | 180.0° | 179.9° |
| C06 | C07 | C08 | H081 | 179.7° | 180.0° |
| C05 | C06 | C07 | H071 | 180.0° | 179.9° |
| H051 | C05 | C06 | H061 | 0.0° | 0.1° |
| H061 | C06 | C07 | H071 | 0.0° | 0.0° |
| H071 | C07 | C08 | H081 | 0.3° | 0.0° |
| H151 | C15 | C16 | H161 | 0.0° | 0.1° |
| H161 | C16 | C17 | H171 | 0.2° | 0.2° |
| H171 | C17 | C18 | H181 | 0.3° | 0.3° |
