A1BYA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F17 | C14 | sing | 1.35Å | 1.36Å | |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | N16 | sing | 1.40Å | 1.45Å | |
| C15 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | N09 | sing | 1.40Å | 1.45Å | |
| N09 | C07 | sing | 1.35Å | 1.45Å | |
| O08 | C07 | doub | 1.21Å | 1.19Å | |
| C07 | C04 | sing | 1.48Å | 1.53Å | |
| C04 | C03 | sing | 1.42Å | 1.39Å | Aromatic |
| C04 | N05 | doub | 1.31Å | 1.32Å | Aromatic |
| C03 | C02 | doub | 1.35Å | 1.39Å | Aromatic |
| N05 | O06 | sing | 1.21Å | 1.37Å | Aromatic |
| C02 | O06 | sing | 1.34Å | 1.34Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| N09 | H091 | sing | 0.97Å | 1.00Å | |
| N16 | H162 | sing | 0.97Å | 1.00Å | |
| N16 | H161 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F17 | C14 | C13 | 119.6° | 120.0° |
| F17 | C14 | C15 | 120.0° | 120.0° |
| C14 | C13 | C12 | 120.1° | 120.2° |
| C13 | C14 | C15 | 120.4° | 119.9° |
| C14 | C13 | H131 | 120.0° | 119.9° |
| C13 | C12 | C11 | 120.0° | 120.2° |
| C12 | C13 | H131 | 119.9° | 119.9° |
| C13 | C12 | H121 | 120.0° | 120.0° |
| C14 | C15 | N16 | 120.1° | 120.1° |
| C14 | C15 | C10 | 119.1° | 119.8° |
| C12 | C11 | C10 | 119.7° | 120.0° |
| C12 | C11 | H111 | 120.1° | 120.0° |
| C11 | C12 | H121 | 120.0° | 119.9° |
| N16 | C15 | C10 | 120.8° | 120.1° |
| C15 | N16 | H162 | 109.5° | 120.0° |
| C15 | N16 | H161 | 109.5° | 120.0° |
| C15 | C10 | C11 | 120.7° | 119.8° |
| C15 | C10 | N09 | 120.4° | 120.1° |
| C11 | C10 | N09 | 118.9° | 120.1° |
| C10 | C11 | H111 | 120.1° | 119.9° |
| C10 | N09 | C07 | 121.6° | 120.0° |
| C10 | N09 | H091 | 119.2° | 120.0° |
| N09 | C07 | O08 | 122.2° | 120.0° |
| N09 | C07 | C04 | 116.1° | 120.0° |
| C07 | N09 | H091 | 119.2° | 120.0° |
| O08 | C07 | C04 | 121.7° | 120.0° |
| C07 | C04 | C03 | 125.3° | 126.9° |
| C07 | C04 | N05 | 126.4° | 126.9° |
| C03 | C04 | N05 | 108.3° | 106.2° |
| C04 | C03 | C02 | 107.1° | 103.9° |
| C04 | C03 | H031 | 126.4° | 128.1° |
| C04 | N05 | O06 | 108.4° | 111.4° |
| C03 | C02 | O06 | 106.4° | 106.7° |
| C03 | C02 | C01 | 127.6° | 126.7° |
| C02 | C03 | H031 | 126.4° | 128.0° |
| N05 | O06 | C02 | 109.7° | 111.9° |
| O06 | C02 | C01 | 126.0° | 126.7° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.4° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.4° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H162 | N16 | H161 | 109.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F17 | C14 | C13 | C15 | 179.4° | 179.8° |
| F17 | C14 | C13 | C12 | 179.3° | 180.0° |
| F17 | C14 | C15 | N16 | 0.5° | 0.2° |
| F17 | C14 | C15 | C10 | 179.0° | 179.7° |
| F17 | C14 | C13 | H131 | 0.7° | 0.2° |
| C14 | C13 | C12 | H131 | 180.0° | 179.8° |
| C14 | C13 | C12 | C11 | 0.0° | 0.2° |
| C13 | C14 | C15 | N16 | 179.9° | 179.9° |
| C13 | C14 | C15 | C10 | 0.3° | 0.1° |
| C14 | C13 | C12 | H121 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.1° | 0.2° |
| C13 | C12 | C11 | H121 | 180.0° | 179.7° |
| C13 | C12 | C11 | C10 | 0.1° | 0.0° |
| C13 | C12 | C11 | H111 | 179.9° | 180.0° |
| C14 | C15 | N16 | C10 | 179.5° | 180.0° |
| C14 | C15 | C10 | C11 | 0.5° | 0.3° |
| C14 | C15 | C10 | N09 | 179.4° | 179.9° |
| C15 | C14 | C13 | H131 | 179.9° | 180.0° |
| C14 | C15 | N16 | H162 | 180.0° | 180.0° |
| C14 | C15 | N16 | H161 | 60.0° | 0.0° |
| C12 | C11 | C10 | C15 | 0.4° | 0.3° |
| C12 | C11 | C10 | H111 | 180.0° | 180.0° |
| C12 | C11 | C10 | N09 | 179.3° | 179.9° |
| C11 | C12 | C13 | H131 | 180.0° | 180.0° |
| N16 | C15 | C10 | C11 | 179.9° | 179.7° |
| N16 | C15 | C10 | N09 | 1.1° | 0.1° |
| C15 | N16 | H162 | H161 | 120.0° | 180.0° |
| C15 | C10 | C11 | N09 | 178.9° | 179.6° |
| C15 | C10 | N09 | C07 | 57.0° | 154.9° |
| C15 | C10 | C11 | H111 | 179.6° | 179.7° |
| C15 | C10 | N09 | H091 | 123.0° | 25.2° |
| C10 | C15 | N16 | H162 | 0.4° | 0.0° |
| C10 | C15 | N16 | H161 | 120.4° | 180.0° |
| C11 | C10 | N09 | C07 | 124.1° | 24.7° |
| C10 | C11 | C12 | H121 | 179.8° | 179.7° |
| C11 | C10 | N09 | H091 | 55.9° | 155.2° |
| C10 | N09 | C07 | H091 | 180.0° | 179.9° |
| C10 | N09 | C07 | O08 | 0.1° | 5.6° |
| C10 | N09 | C07 | C04 | 179.9° | 174.5° |
| N09 | C10 | C11 | H111 | 0.7° | 0.1° |
| N09 | C07 | O08 | C04 | 179.8° | 179.9° |
| N09 | C07 | C04 | C03 | 25.3° | 180.0° |
| N09 | C07 | C04 | N05 | 154.7° | 0.1° |
| O08 | C07 | C04 | C03 | 154.5° | 0.0° |
| O08 | C07 | C04 | N05 | 25.5° | 179.9° |
| O08 | C07 | N09 | H091 | 179.9° | 174.5° |
| C07 | C04 | C03 | N05 | 179.9° | 179.9° |
| C07 | C04 | C03 | C02 | 179.8° | 179.9° |
| C07 | C04 | N05 | O06 | 179.9° | 180.0° |
| C07 | C04 | C03 | H031 | 0.2° | 0.0° |
| C04 | C07 | N09 | H091 | 0.1° | 5.4° |
| C04 | C03 | C02 | H031 | 180.0° | 180.0° |
| C03 | C04 | N05 | O06 | 0.0° | 0.0° |
| C04 | C03 | C02 | O06 | 0.3° | 0.0° |
| C04 | C03 | C02 | C01 | 179.7° | 179.7° |
| N05 | C04 | C03 | C02 | 0.2° | 0.0° |
| C04 | N05 | O06 | C02 | 0.2° | 0.0° |
| N05 | C04 | C03 | H031 | 179.8° | 180.0° |
| C03 | C02 | O06 | N05 | 0.4° | 0.0° |
| C03 | C02 | O06 | C01 | 179.4° | 179.7° |
| C03 | C02 | C01 | H013 | 179.3° | 179.7° |
| C03 | C02 | C01 | H012 | 60.7° | 59.7° |
| C03 | C02 | C01 | H011 | 59.3° | 60.3° |
| N05 | O06 | C02 | C01 | 179.8° | 179.7° |
| O06 | C02 | C01 | H013 | 0.0° | 0.1° |
| O06 | C02 | C01 | H012 | 120.0° | 120.0° |
| O06 | C02 | C01 | H011 | 120.0° | 120.0° |
| O06 | C02 | C03 | H031 | 179.7° | 180.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 119.9° |
| C02 | C01 | H012 | H011 | 120.0° | 119.9° |
| C01 | C02 | C03 | H031 | 0.3° | 0.3° |
| H131 | C13 | C12 | H121 | 0.0° | 0.3° |
| H013 | C01 | H012 | H011 | 120.0° | 120.1° |
| H111 | C11 | C12 | H121 | 0.2° | 0.3° |
