A1FDL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| C03 | C02 | doub | 1.35Å | 1.37Å | Aromatic |
| N04 | C03 | sing | 1.34Å | 1.32Å | Aromatic |
| C05 | N04 | doub | 1.30Å | 1.32Å | Aromatic |
| N06 | C05 | sing | 1.35Å | 1.31Å | Aromatic |
| C07 | N06 | sing | 1.46Å | 1.44Å | |
| C08 | C07 | sing | 1.53Å | 1.53Å | |
| N09 | C08 | sing | 1.47Å | 1.46Å | |
| C10 | N09 | sing | 1.38Å | 1.46Å | |
| N11 | C10 | sing | 1.33Å | 1.33Å | Aromatic |
| C12 | N11 | doub | 1.32Å | 1.33Å | Aromatic |
| C13 | C12 | sing | 1.41Å | 1.42Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C15 | C14 | doub | 1.36Å | 1.40Å | Aromatic |
| BR16 | C15 | sing | 1.89Å | 1.99Å | |
| C17 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C18 | C17 | doub | 1.36Å | 1.37Å | Aromatic |
| C19 | C18 | sing | 1.40Å | 1.42Å | Aromatic |
| N20 | C19 | sing | 1.34Å | 1.34Å | Aromatic |
| C02 | N06 | sing | 1.37Å | 1.31Å | Aromatic |
| C10 | N20 | doub | 1.32Å | 1.31Å | Aromatic |
| C13 | C19 | doub | 1.42Å | 1.35Å | Aromatic |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| N09 | H091 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 126.8° | 126.6° |
| C01 | C02 | N06 | 126.6° | 126.6° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.4° | 109.5° |
| C02 | C03 | N04 | 107.1° | 108.0° |
| C03 | C02 | N06 | 106.7° | 106.8° |
| C02 | C03 | H031 | 126.4° | 126.0° |
| C03 | N04 | C05 | 108.3° | 109.3° |
| N04 | C03 | H031 | 126.5° | 126.0° |
| N04 | C05 | N06 | 108.5° | 108.7° |
| N04 | C05 | H051 | 125.7° | 125.7° |
| C05 | N06 | C07 | 124.3° | 126.4° |
| C05 | N06 | C02 | 109.4° | 107.2° |
| N06 | C05 | H051 | 125.8° | 125.6° |
| N06 | C07 | C08 | 114.2° | 109.4° |
| C07 | N06 | C02 | 126.3° | 126.4° |
| N06 | C07 | H071 | 108.3° | 109.5° |
| N06 | C07 | H072 | 108.3° | 109.5° |
| C07 | C08 | N09 | 107.2° | 109.5° |
| C08 | C07 | H071 | 108.3° | 109.4° |
| C08 | C07 | H072 | 108.2° | 109.4° |
| C07 | C08 | H081 | 110.0° | 109.5° |
| C07 | C08 | H082 | 110.0° | 109.5° |
| C08 | N09 | C10 | 118.5° | 120.0° |
| N09 | C08 | H081 | 110.0° | 109.4° |
| N09 | C08 | H082 | 110.0° | 109.5° |
| C08 | N09 | H091 | 107.2° | 120.0° |
| N09 | C10 | N11 | 122.5° | 118.7° |
| N09 | C10 | N20 | 114.7° | 118.6° |
| C10 | N09 | H091 | 107.2° | 120.0° |
| C10 | N11 | C12 | 118.8° | 121.5° |
| N11 | C10 | N20 | 122.9° | 122.7° |
| N11 | C12 | C13 | 119.3° | 118.5° |
| N11 | C12 | H121 | 120.4° | 120.8° |
| C12 | C13 | C14 | 122.3° | 122.0° |
| C12 | C13 | C19 | 119.1° | 118.4° |
| C13 | C12 | H121 | 120.3° | 120.8° |
| C13 | C14 | C15 | 121.1° | 119.5° |
| C14 | C13 | C19 | 118.7° | 119.6° |
| C13 | C14 | H141 | 119.4° | 120.2° |
| C14 | C15 | BR16 | 120.8° | 119.6° |
| C14 | C15 | C17 | 118.1° | 120.9° |
| C15 | C14 | H141 | 119.4° | 120.2° |
| BR16 | C15 | C17 | 121.1° | 119.5° |
| C15 | C17 | C18 | 120.9° | 121.1° |
| C15 | C17 | H171 | 119.5° | 119.5° |
| C17 | C18 | C19 | 119.3° | 119.6° |
| C18 | C17 | H171 | 119.6° | 119.4° |
| C17 | C18 | H181 | 120.3° | 120.2° |
| C18 | C19 | N20 | 119.9° | 121.9° |
| C18 | C19 | C13 | 121.8° | 119.3° |
| C19 | C18 | H181 | 120.3° | 120.2° |
| C19 | N20 | C10 | 121.8° | 120.1° |
| N20 | C19 | C13 | 118.2° | 118.8° |
| H013 | C01 | H011 | 109.5° | 109.4° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H071 | C07 | H072 | 109.5° | 109.5° |
| H081 | C08 | H082 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | N06 | 179.6° | 179.8° |
| C01 | C02 | C03 | N04 | 179.9° | 180.0° |
| C01 | C02 | N06 | C05 | 180.0° | 179.8° |
| C01 | C02 | N06 | C07 | 0.7° | 0.1° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.1° |
| C01 | C02 | C03 | H031 | 0.1° | 0.0° |
| C02 | C03 | N04 | H031 | 180.0° | 180.0° |
| C02 | C03 | N04 | C05 | 0.0° | 0.0° |
| C03 | C02 | N06 | C05 | 0.5° | 0.4° |
| C03 | C02 | N06 | C07 | 178.9° | 179.7° |
| C03 | C02 | C01 | H013 | 90.3° | 89.7° |
| C03 | C02 | C01 | H011 | 149.7° | 30.2° |
| C03 | C02 | C01 | H012 | 29.7° | 150.3° |
| C03 | N04 | C05 | N06 | 0.3° | 0.3° |
| N04 | C03 | C02 | N06 | 0.3° | 0.2° |
| C03 | N04 | C05 | H051 | 179.7° | 179.9° |
| N04 | C05 | N06 | H051 | 180.0° | 179.6° |
| N04 | C05 | N06 | C07 | 178.9° | 179.7° |
| N04 | C05 | N06 | C02 | 0.5° | 0.4° |
| C05 | N04 | C03 | H031 | 180.0° | 180.0° |
| C05 | N06 | C07 | C02 | 179.3° | 179.9° |
| C05 | N06 | C07 | C08 | 108.9° | 94.8° |
| C05 | N06 | C07 | H071 | 11.8° | 145.2° |
| C05 | N06 | C07 | H072 | 130.4° | 25.1° |
| N06 | C07 | C08 | H071 | 120.7° | 120.0° |
| N06 | C07 | C08 | H072 | 120.7° | 120.0° |
| N06 | C07 | C08 | N09 | 165.5° | 180.0° |
| C07 | N06 | C05 | H051 | 1.1° | 0.0° |
| N06 | C07 | H071 | H072 | 117.9° | 120.1° |
| N06 | C07 | C08 | H081 | 45.8° | 60.0° |
| N06 | C07 | C08 | H082 | 74.9° | 60.0° |
| C07 | C08 | N09 | H081 | 119.6° | 119.9° |
| C07 | C08 | N09 | H082 | 119.6° | 120.0° |
| C07 | C08 | N09 | C10 | 100.4° | 180.0° |
| C08 | C07 | N06 | C02 | 71.8° | 85.0° |
| C08 | C07 | H071 | H072 | 117.8° | 120.0° |
| C07 | C08 | H081 | H082 | 121.0° | 120.1° |
| C07 | C08 | N09 | H091 | 20.9° | 0.0° |
| C08 | N09 | C10 | H091 | 121.3° | 179.9° |
| C08 | N09 | C10 | N11 | 171.5° | 0.2° |
| C08 | N09 | C10 | N20 | 8.3° | 180.0° |
| N09 | C08 | C07 | H071 | 73.8° | 60.0° |
| N09 | C08 | C07 | H072 | 44.8° | 60.0° |
| N09 | C08 | H081 | H082 | 121.1° | 120.0° |
| N09 | C10 | N11 | N20 | 179.8° | 179.8° |
| N09 | C10 | N11 | C12 | 179.9° | 180.0° |
| N09 | C10 | N20 | C19 | 179.1° | 180.0° |
| C10 | N09 | C08 | H081 | 140.0° | 60.1° |
| C10 | N09 | C08 | H082 | 19.3° | 60.0° |
| C10 | N11 | C12 | C13 | 1.0° | 0.0° |
| N11 | C10 | N20 | C19 | 0.8° | 0.2° |
| C10 | N11 | C12 | H121 | 179.1° | 179.7° |
| N11 | C10 | N09 | H091 | 67.2° | 179.7° |
| N11 | C12 | C13 | H121 | 180.0° | 179.7° |
| N11 | C12 | C13 | C14 | 179.3° | 179.9° |
| C12 | N11 | C10 | N20 | 0.3° | 0.3° |
| N11 | C12 | C13 | C19 | 0.6° | 0.3° |
| C12 | C13 | C14 | C19 | 179.9° | 179.6° |
| C12 | C13 | C14 | C15 | 179.8° | 179.9° |
| C12 | C13 | C19 | C18 | 179.8° | 179.9° |
| C12 | C13 | C19 | N20 | 0.4° | 0.3° |
| C12 | C13 | C14 | H141 | 0.2° | 0.1° |
| C13 | C14 | C15 | H141 | 180.0° | 180.0° |
| C13 | C14 | C15 | BR16 | 179.0° | 180.0° |
| C13 | C14 | C15 | C17 | 0.2° | 0.1° |
| C14 | C13 | C19 | C18 | 0.4° | 0.3° |
| C14 | C13 | C19 | N20 | 179.7° | 180.0° |
| C14 | C13 | C12 | H121 | 0.7° | 0.3° |
| C14 | C15 | BR16 | C17 | 179.1° | 179.9° |
| C14 | C15 | C17 | C18 | 0.2° | 0.2° |
| C15 | C14 | C13 | C19 | 0.1° | 0.3° |
| C14 | C15 | C17 | H171 | 179.8° | 180.0° |
| BR16 | C15 | C17 | C18 | 179.3° | 179.8° |
| BR16 | C15 | C17 | H171 | 0.6° | 0.1° |
| BR16 | C15 | C14 | H141 | 1.0° | 0.0° |
| C15 | C17 | C18 | H171 | 180.0° | 179.8° |
| C15 | C17 | C18 | C19 | 0.6° | 0.2° |
| C17 | C15 | C14 | H141 | 179.8° | 179.9° |
| C15 | C17 | C18 | H181 | 179.3° | 180.0° |
| C17 | C18 | C19 | H181 | 180.0° | 179.8° |
| C17 | C18 | C19 | N20 | 179.9° | 179.8° |
| C17 | C18 | C19 | C13 | 0.7° | 0.0° |
| C18 | C19 | N20 | C13 | 179.4° | 179.7° |
| C18 | C19 | N20 | C10 | 179.5° | 179.8° |
| C19 | C18 | C17 | H171 | 179.3° | 179.9° |
| N20 | C19 | C18 | H181 | 0.1° | 0.0° |
| N06 | C02 | C01 | H013 | 90.3° | 90.0° |
| N06 | C02 | C01 | H011 | 29.8° | 150.0° |
| N06 | C02 | C01 | H012 | 149.8° | 29.9° |
| N06 | C02 | C03 | H031 | 179.7° | 179.8° |
| C02 | N06 | C05 | H051 | 179.5° | 179.9° |
| C02 | N06 | C07 | H071 | 167.5° | 34.9° |
| C02 | N06 | C07 | H072 | 48.8° | 155.0° |
| C10 | N20 | C19 | C13 | 1.1° | 0.1° |
| N20 | C10 | N09 | H091 | 113.0° | 0.1° |
| C19 | C13 | C12 | H121 | 179.4° | 180.0° |
| C19 | C13 | C14 | H141 | 179.9° | 179.7° |
| C13 | C19 | C18 | H181 | 179.2° | 179.8° |
| H171 | C17 | C18 | H181 | 0.7° | 0.1° |
| H013 | C01 | H011 | H012 | 120.0° | 120.0° |
| H071 | C07 | C08 | H081 | 166.5° | 59.9° |
| H071 | C07 | C08 | H082 | 45.9° | 180.0° |
| H072 | C07 | C08 | H081 | 74.9° | 179.9° |
| H072 | C07 | C08 | H082 | 164.4° | 60.0° |
| H081 | C08 | N09 | H091 | 98.7° | 120.0° |
| H082 | C08 | N09 | H091 | 140.6° | 120.0° |






