A1BIQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | F01 | sing | 1.35Å | 1.36Å | |
| C04 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.38Å | Aromatic |
| C05 | C02 | doub | 1.39Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | C06 | doub | 1.39Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.48Å | 1.53Å | |
| C09 | C08 | doub | 1.39Å | 1.37Å | Aromatic |
| C11 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| N13 | C12 | doub | 1.32Å | 1.32Å | Aromatic |
| C14 | N13 | sing | 1.32Å | 1.32Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.47Å | 1.53Å | |
| N16 | C09 | sing | 1.37Å | 1.36Å | Aromatic |
| C17 | N16 | sing | 1.37Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.35Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.42Å | 1.39Å | Aromatic |
| N21 | C20 | trip | 1.14Å | 1.13Å | |
| C20 | C19 | sing | 1.43Å | 1.53Å | |
| C22 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.41Å | 1.42Å | Aromatic |
| N24 | C23 | doub | 1.33Å | 1.38Å | Aromatic |
| C04 | C07 | sing | 1.39Å | 1.38Å | Aromatic |
| C08 | N24 | sing | 1.34Å | 1.32Å | Aromatic |
| C10 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| N16 | C23 | sing | 1.37Å | 1.33Å | Aromatic |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F01 | C02 | C03 | 119.8° | 119.8° |
| F01 | C02 | C05 | 120.1° | 120.0° |
| C04 | C03 | C02 | 119.8° | 120.1° |
| C03 | C04 | C07 | 120.2° | 119.9° |
| C04 | C03 | H031 | 120.1° | 119.9° |
| C03 | C04 | H041 | 119.9° | 120.1° |
| C03 | C02 | C05 | 120.1° | 120.2° |
| C02 | C03 | H031 | 120.1° | 120.0° |
| C02 | C05 | C06 | 119.9° | 120.2° |
| C02 | C05 | H051 | 120.0° | 119.9° |
| C05 | C06 | C07 | 120.1° | 119.8° |
| C06 | C05 | H051 | 120.0° | 119.9° |
| C05 | C06 | H061 | 120.0° | 120.1° |
| C06 | C07 | C08 | 119.2° | 120.1° |
| C06 | C07 | C04 | 119.9° | 119.8° |
| C07 | C06 | H061 | 120.0° | 120.0° |
| C07 | C08 | C09 | 128.2° | 126.0° |
| C08 | C07 | C04 | 120.9° | 120.1° |
| C07 | C08 | N24 | 123.8° | 126.0° |
| C08 | C09 | C10 | 126.9° | 126.7° |
| C08 | C09 | N16 | 107.6° | 106.5° |
| C09 | C08 | N24 | 108.0° | 108.0° |
| C10 | C11 | C12 | 118.4° | 119.0° |
| C11 | C10 | C09 | 120.5° | 121.0° |
| C11 | C10 | C15 | 119.1° | 118.1° |
| C10 | C11 | H111 | 120.8° | 120.5° |
| C11 | C12 | N13 | 121.4° | 120.9° |
| C12 | C11 | H111 | 120.8° | 120.5° |
| C11 | C12 | H121 | 119.3° | 119.6° |
| C12 | N13 | C14 | 121.2° | 122.1° |
| N13 | C12 | H121 | 119.3° | 119.5° |
| N13 | C14 | C15 | 121.5° | 121.0° |
| N13 | C14 | H141 | 119.3° | 119.5° |
| C14 | C15 | C10 | 118.4° | 118.9° |
| C14 | C15 | H151 | 120.8° | 120.6° |
| C15 | C14 | H141 | 119.3° | 119.5° |
| C10 | C09 | N16 | 125.5° | 126.7° |
| C09 | C10 | C15 | 120.3° | 120.9° |
| C09 | N16 | C17 | 130.6° | 131.9° |
| C09 | N16 | C23 | 108.1° | 107.2° |
| N16 | C17 | C18 | 119.8° | 121.0° |
| C17 | N16 | C23 | 121.3° | 120.9° |
| N16 | C17 | H171 | 120.1° | 119.5° |
| C17 | C18 | C19 | 119.8° | 120.0° |
| C18 | C17 | H171 | 120.1° | 119.5° |
| C17 | C18 | H181 | 120.1° | 120.0° |
| C18 | C19 | C20 | 120.4° | 120.4° |
| C18 | C19 | C22 | 119.5° | 119.3° |
| C19 | C18 | H181 | 120.1° | 120.0° |
| N21 | C20 | C19 | 179.9° | 180.0° |
| C20 | C19 | C22 | 120.1° | 120.4° |
| C19 | C22 | C23 | 119.6° | 119.1° |
| C19 | C22 | H221 | 120.2° | 120.5° |
| C22 | C23 | N24 | 132.0° | 131.5° |
| C22 | C23 | N16 | 120.0° | 119.7° |
| C23 | C22 | H221 | 120.2° | 120.4° |
| C23 | N24 | C08 | 108.4° | 109.5° |
| N24 | C23 | N16 | 108.0° | 108.8° |
| C07 | C04 | H041 | 119.9° | 120.1° |
| C10 | C15 | H151 | 120.8° | 120.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F01 | C02 | C03 | C04 | 179.9° | 180.0° |
| F01 | C02 | C03 | C05 | 179.8° | 179.7° |
| F01 | C02 | C05 | C06 | 179.9° | 180.0° |
| F01 | C02 | C03 | H031 | 0.1° | 0.0° |
| F01 | C02 | C05 | H051 | 0.1° | 0.0° |
| C04 | C03 | C02 | H031 | 180.0° | 180.0° |
| C04 | C03 | C02 | C05 | 0.1° | 0.3° |
| C03 | C04 | C07 | C06 | 0.5° | 0.3° |
| C03 | C04 | C07 | C08 | 179.4° | 180.0° |
| C03 | C04 | C07 | H041 | 180.0° | 180.0° |
| C03 | C02 | C05 | C06 | 0.3° | 0.3° |
| C02 | C03 | C04 | C07 | 0.2° | 0.0° |
| C02 | C03 | C04 | H041 | 179.8° | 180.0° |
| C03 | C02 | C05 | H051 | 179.7° | 179.8° |
| C02 | C05 | C06 | H051 | 180.0° | 180.0° |
| C02 | C05 | C06 | C07 | 0.5° | 0.0° |
| C05 | C02 | C03 | H031 | 179.9° | 179.8° |
| C02 | C05 | C06 | H061 | 179.4° | 180.0° |
| C05 | C06 | C07 | H061 | 180.0° | 180.0° |
| C05 | C06 | C07 | C08 | 179.6° | 180.0° |
| C05 | C06 | C07 | C04 | 0.6° | 0.3° |
| C06 | C07 | C08 | C04 | 178.9° | 179.7° |
| C06 | C07 | C08 | C09 | 137.1° | 35.0° |
| C06 | C07 | C08 | N24 | 42.9° | 145.2° |
| C06 | C07 | C04 | H041 | 179.5° | 179.8° |
| C07 | C06 | C05 | H051 | 179.5° | 180.0° |
| C07 | C08 | C09 | N24 | 180.0° | 179.8° |
| C07 | C08 | C09 | C10 | 0.1° | 0.1° |
| C07 | C08 | C09 | N16 | 180.0° | 179.9° |
| C07 | C08 | N24 | C23 | 180.0° | 180.0° |
| C08 | C07 | C04 | H041 | 0.6° | 0.1° |
| C08 | C07 | C06 | H061 | 0.4° | 0.0° |
| C08 | C09 | C10 | C11 | 120.8° | 135.3° |
| C08 | C09 | C10 | N16 | 179.9° | 180.0° |
| C08 | C09 | N16 | C17 | 179.9° | 180.0° |
| C09 | C08 | N24 | C23 | 0.0° | 0.2° |
| C09 | C08 | C07 | C04 | 44.0° | 144.7° |
| C08 | C09 | C10 | C15 | 59.1° | 45.0° |
| C08 | C09 | N16 | C23 | 0.0° | 0.0° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C10 | C11 | C12 | N13 | 0.2° | 0.0° |
| C11 | C10 | C15 | C14 | 0.1° | 0.2° |
| C11 | C10 | C09 | C15 | 179.9° | 179.7° |
| C11 | C10 | C09 | N16 | 59.3° | 44.7° |
| C11 | C10 | C15 | H151 | 179.9° | 179.7° |
| C10 | C11 | C12 | H121 | 179.8° | 180.0° |
| C11 | C12 | N13 | H121 | 180.0° | 180.0° |
| C11 | C12 | N13 | C14 | 0.1° | 0.3° |
| C12 | C11 | C10 | C09 | 179.9° | 180.0° |
| C12 | C11 | C10 | C15 | 0.2° | 0.2° |
| C12 | N13 | C14 | C15 | 0.1° | 0.3° |
| N13 | C12 | C11 | H111 | 179.8° | 180.0° |
| C12 | N13 | C14 | H141 | 179.9° | 179.7° |
| N13 | C14 | C15 | H141 | 180.0° | 180.0° |
| N13 | C14 | C15 | C10 | 0.1° | 0.0° |
| N13 | C14 | C15 | H151 | 180.0° | 180.0° |
| C14 | N13 | C12 | H121 | 179.9° | 179.7° |
| C14 | C15 | C10 | C09 | 180.0° | 180.0° |
| C14 | C15 | C10 | H151 | 180.0° | 180.0° |
| C10 | C09 | N16 | C17 | 0.0° | 0.0° |
| C10 | C09 | C08 | N24 | 179.9° | 179.9° |
| C10 | C09 | N16 | C23 | 179.9° | 180.0° |
| C09 | C10 | C15 | H151 | 0.0° | 0.0° |
| C09 | C10 | C11 | H111 | 0.1° | 0.0° |
| C09 | N16 | C17 | C23 | 179.8° | 180.0° |
| C09 | N16 | C17 | C18 | 180.0° | 179.7° |
| C09 | N16 | C23 | C22 | 180.0° | 179.4° |
| C09 | N16 | C23 | N24 | 0.1° | 0.1° |
| N16 | C09 | C08 | N24 | 0.0° | 0.1° |
| N16 | C09 | C10 | C15 | 120.8° | 135.0° |
| C09 | N16 | C17 | H171 | 0.0° | 0.0° |
| N16 | C17 | C18 | H171 | 180.0° | 179.7° |
| N16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C17 | N16 | C23 | C22 | 0.1° | 0.6° |
| C17 | N16 | C23 | N24 | 179.9° | 179.9° |
| N16 | C17 | C18 | H181 | 179.9° | 180.0° |
| C17 | C18 | C19 | H181 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 180.0° | 180.0° |
| C17 | C18 | C19 | C22 | 0.0° | 0.0° |
| C18 | C17 | N16 | C23 | 0.2° | 0.3° |
| C18 | C19 | C20 | N21 | 165.2° | 27.5° |
| C18 | C19 | C20 | C22 | 180.0° | 180.0° |
| C18 | C19 | C22 | C23 | 0.0° | 0.3° |
| C19 | C18 | C17 | H171 | 179.9° | 179.7° |
| C18 | C19 | C22 | H221 | 179.9° | 180.0° |
| N21 | C20 | C19 | C22 | 14.7° | 152.5° |
| C20 | C19 | C22 | C23 | 180.0° | 179.7° |
| C20 | C19 | C22 | H221 | 0.0° | 0.0° |
| C20 | C19 | C18 | H181 | 0.0° | 0.0° |
| C19 | C22 | C23 | H221 | 180.0° | 179.7° |
| C19 | C22 | C23 | N24 | 180.0° | 180.0° |
| C19 | C22 | C23 | N16 | 0.1° | 0.6° |
| C22 | C19 | C18 | H181 | 180.0° | 180.0° |
| C22 | C23 | N24 | N16 | 179.9° | 179.4° |
| C22 | C23 | N24 | C08 | 180.0° | 179.3° |
| N24 | C23 | C22 | H221 | 0.0° | 0.4° |
| C04 | C07 | C08 | N24 | 136.1° | 35.1° |
| C07 | C04 | C03 | H031 | 179.8° | 180.0° |
| C04 | C07 | C06 | H061 | 179.4° | 179.7° |
| C08 | N24 | C23 | N16 | 0.0° | 0.2° |
| C15 | C10 | C11 | H111 | 179.8° | 179.8° |
| C10 | C15 | C14 | H141 | 179.9° | 180.0° |
| C23 | N16 | C17 | H171 | 179.8° | 180.0° |
| N16 | C23 | C22 | H221 | 179.9° | 179.7° |
| H151 | C15 | C14 | H141 | 0.1° | 0.0° |
| H171 | C17 | C18 | H181 | 0.1° | 0.3° |
| H031 | C03 | C04 | H041 | 0.2° | 0.0° |
| H051 | C05 | C06 | H061 | 0.6° | 0.0° |
| H111 | C11 | C12 | H121 | 0.2° | 0.0° |
