A1E63
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | N10 | sing | 1.33Å | 1.33Å | Aromatic |
| O19 | C18 | sing | 1.36Å | 1.40Å | |
| O19 | C20 | sing | 1.43Å | 1.41Å | |
| N07 | C05 | sing | 1.38Å | 1.34Å | Aromatic |
| N07 | C08 | sing | 1.37Å | 1.32Å | Aromatic |
| C18 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| S15 | C14 | sing | 1.81Å | 1.82Å | |
| F23 | C21 | sing | 1.40Å | 1.37Å | |
| C04 | C05 | doub | 1.39Å | 1.42Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| N10 | C08 | sing | 1.37Å | 1.32Å | |
| N10 | C11 | doub | 1.33Å | 1.35Å | Aromatic |
| C05 | C06 | sing | 1.41Å | 1.38Å | Aromatic |
| C08 | N09 | doub | 1.31Å | 1.32Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.54Å | |
| C03 | C02 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C14 | sing | 1.51Å | 1.55Å | |
| N09 | C06 | sing | 1.36Å | 1.33Å | Aromatic |
| C06 | C01 | doub | 1.40Å | 1.42Å | Aromatic |
| F24 | C21 | sing | 1.40Å | 1.36Å | |
| C21 | C20 | sing | 1.53Å | 1.53Å | |
| C21 | F22 | sing | 1.40Å | 1.37Å | |
| C02 | C01 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | H1 | sing | 1.09Å | 1.10Å | |
| C20 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C01 | H10 | sing | 1.08Å | 1.08Å | |
| C02 | H11 | sing | 1.08Å | 1.08Å | |
| C03 | H12 | sing | 1.08Å | 1.08Å | |
| C04 | H13 | sing | 1.08Å | 1.08Å | |
| N07 | H14 | sing | 0.97Å | 1.00Å | |
| S15 | H16 | sing | 1.35Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C17 | C18 | 119.6° | 119.2° |
| C17 | C16 | N10 | 120.1° | 120.7° |
| C17 | C16 | H8 | 120.0° | 119.6° |
| C16 | C17 | H9 | 120.2° | 120.4° |
| C17 | C18 | O19 | 120.7° | 120.8° |
| C17 | C18 | C12 | 119.0° | 118.5° |
| C18 | C17 | H9 | 120.2° | 120.4° |
| C16 | N10 | C08 | 115.7° | 119.2° |
| C16 | N10 | C11 | 123.0° | 121.7° |
| N10 | C16 | H8 | 120.0° | 119.6° |
| C18 | O19 | C20 | 111.1° | 117.0° |
| O19 | C18 | C12 | 120.3° | 120.7° |
| O19 | C20 | C21 | 110.2° | 109.5° |
| O19 | C20 | H1 | 109.3° | 109.5° |
| O19 | C20 | H2 | 109.3° | 109.5° |
| C05 | N07 | C08 | 108.0° | 107.2° |
| N07 | C05 | C04 | 133.0° | 133.9° |
| N07 | C05 | C06 | 107.0° | 106.2° |
| C05 | N07 | H14 | 126.0° | 126.4° |
| N07 | C08 | N10 | 128.9° | 125.1° |
| N07 | C08 | N09 | 109.7° | 109.8° |
| C08 | N07 | H14 | 126.0° | 126.4° |
| C18 | C12 | C11 | 119.5° | 119.1° |
| C18 | C12 | C13 | 119.3° | 120.4° |
| S15 | C14 | C11 | 111.8° | 109.5° |
| S15 | C14 | H6 | 108.9° | 109.5° |
| S15 | C14 | H7 | 108.9° | 109.5° |
| C14 | S15 | H16 | 102.0° | 103.0° |
| F23 | C21 | F24 | 111.4° | 109.5° |
| F23 | C21 | C20 | 108.5° | 109.5° |
| F23 | C21 | F22 | 110.4° | 109.5° |
| C05 | C04 | C03 | 119.4° | 119.8° |
| C04 | C05 | C06 | 120.0° | 119.9° |
| C05 | C04 | H13 | 120.3° | 120.1° |
| C04 | C03 | C02 | 120.4° | 120.5° |
| C04 | C03 | H12 | 119.8° | 119.7° |
| C03 | C04 | H13 | 120.3° | 120.1° |
| C08 | N10 | C11 | 121.1° | 119.1° |
| N10 | C08 | N09 | 121.3° | 125.1° |
| N10 | C11 | C12 | 118.8° | 120.7° |
| N10 | C11 | C14 | 123.2° | 119.7° |
| C05 | C06 | N09 | 107.0° | 107.1° |
| C05 | C06 | C01 | 120.7° | 119.5° |
| C08 | N09 | C06 | 108.3° | 109.7° |
| C11 | C12 | C13 | 121.2° | 120.4° |
| C12 | C11 | C14 | 118.0° | 119.6° |
| C12 | C13 | H3 | 109.5° | 109.4° |
| C12 | C13 | H4 | 109.5° | 109.5° |
| C12 | C13 | H5 | 109.4° | 109.5° |
| C03 | C02 | C01 | 120.4° | 120.5° |
| C03 | C02 | H11 | 119.8° | 119.8° |
| C02 | C03 | H12 | 119.8° | 119.7° |
| C11 | C14 | H6 | 108.9° | 109.5° |
| C11 | C14 | H7 | 108.9° | 109.4° |
| N09 | C06 | C01 | 132.3° | 133.4° |
| C06 | C01 | C02 | 119.1° | 119.8° |
| C06 | C01 | H10 | 120.5° | 120.1° |
| F24 | C21 | C20 | 107.0° | 109.4° |
| F24 | C21 | F22 | 107.9° | 109.4° |
| C20 | C21 | F22 | 111.7° | 109.5° |
| C21 | C20 | H1 | 109.3° | 109.5° |
| C21 | C20 | H2 | 109.3° | 109.4° |
| C02 | C01 | H10 | 120.4° | 120.1° |
| C01 | C02 | H11 | 119.8° | 119.7° |
| H1 | C20 | H2 | 109.4° | 109.5° |
| H3 | C13 | H4 | 109.5° | 109.5° |
| H3 | C13 | H5 | 109.5° | 109.5° |
| H4 | C13 | H5 | 109.5° | 109.5° |
| H6 | C14 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C17 | C18 | H9 | 180.0° | 179.8° |
| C17 | C16 | N10 | H8 | 180.0° | 179.9° |
| C16 | C17 | C18 | O19 | 178.9° | 179.8° |
| C16 | C17 | C18 | C12 | 1.4° | 0.3° |
| C17 | C16 | N10 | C08 | 177.6° | 179.9° |
| C17 | C16 | N10 | C11 | 1.5° | 0.0° |
| C18 | C17 | C16 | N10 | 0.2° | 0.2° |
| C17 | C18 | O19 | C12 | 177.5° | 180.0° |
| C17 | C18 | O19 | C20 | 100.1° | 0.0° |
| C17 | C18 | C12 | C11 | 1.1° | 0.0° |
| C17 | C18 | C12 | C13 | 179.2° | 180.0° |
| C18 | C17 | C16 | H8 | 179.8° | 179.7° |
| C16 | N10 | C08 | N07 | 134.6° | 8.1° |
| C16 | N10 | C08 | C11 | 176.2° | 180.0° |
| C16 | N10 | C08 | N09 | 48.3° | 172.2° |
| C16 | N10 | C11 | C12 | 1.7° | 0.2° |
| C16 | N10 | C11 | C14 | 178.9° | 180.0° |
| N10 | C16 | C17 | H9 | 179.8° | 180.0° |
| O19 | C18 | C12 | C11 | 178.6° | 180.0° |
| O19 | C18 | C12 | C13 | 1.6° | 0.0° |
| C18 | O19 | C20 | C21 | 115.6° | 180.0° |
| C18 | O19 | C20 | H1 | 4.6° | 60.0° |
| C18 | O19 | C20 | H2 | 124.3° | 60.0° |
| O19 | C18 | C17 | H9 | 1.1° | 0.0° |
| C20 | O19 | C18 | C12 | 77.3° | 180.0° |
| O19 | C20 | C21 | F23 | 20.7° | 180.0° |
| O19 | C20 | C21 | F24 | 99.7° | 60.0° |
| O19 | C20 | C21 | H1 | 120.1° | 120.0° |
| O19 | C20 | C21 | H2 | 120.1° | 120.0° |
| O19 | C20 | C21 | F22 | 142.5° | 60.0° |
| O19 | C20 | H1 | H2 | 119.7° | 120.0° |
| C05 | N07 | C08 | H14 | 180.0° | 179.9° |
| N07 | C05 | C04 | C06 | 179.5° | 179.8° |
| N07 | C05 | C04 | C03 | 179.8° | 180.0° |
| C05 | N07 | C08 | N10 | 178.1° | 180.0° |
| C05 | N07 | C08 | N09 | 0.8° | 0.2° |
| N07 | C05 | C06 | N09 | 0.4° | 0.2° |
| N07 | C05 | C06 | C01 | 179.9° | 179.6° |
| N07 | C05 | C04 | H13 | 0.2° | 0.2° |
| C08 | N07 | C05 | C04 | 179.3° | 179.9° |
| N07 | C08 | N10 | N09 | 177.0° | 179.7° |
| N07 | C08 | N10 | C11 | 49.1° | 171.9° |
| C08 | N07 | C05 | C06 | 0.2° | 0.3° |
| N07 | C08 | N09 | C06 | 1.1° | 0.1° |
| C18 | C12 | C11 | N10 | 0.4° | 0.2° |
| C18 | C12 | C11 | C13 | 179.7° | 180.0° |
| C18 | C12 | C11 | C14 | 179.8° | 180.0° |
| C18 | C12 | C13 | H3 | 90.1° | 90.0° |
| C18 | C12 | C13 | H4 | 149.8° | 30.0° |
| C18 | C12 | C13 | H5 | 29.9° | 150.0° |
| C12 | C18 | C17 | H9 | 178.6° | 180.0° |
| S15 | C14 | C11 | N10 | 99.1° | 83.5° |
| S15 | C14 | C11 | C12 | 80.3° | 96.7° |
| S15 | C14 | C11 | H6 | 120.3° | 120.0° |
| S15 | C14 | C11 | H7 | 120.3° | 120.0° |
| S15 | C14 | H6 | H7 | 118.9° | 120.0° |
| F23 | C21 | F24 | C20 | 118.5° | 120.1° |
| F23 | C21 | F24 | F22 | 121.3° | 120.0° |
| F23 | C21 | C20 | F22 | 121.9° | 120.0° |
| F23 | C21 | C20 | H1 | 99.5° | 60.0° |
| F23 | C21 | C20 | H2 | 140.8° | 60.0° |
| C05 | C04 | C03 | H13 | 180.0° | 179.8° |
| C05 | C04 | C03 | C02 | 0.0° | 0.0° |
| C04 | C05 | C06 | N09 | 180.0° | 179.9° |
| C04 | C05 | C06 | C01 | 0.6° | 0.5° |
| C05 | C04 | C03 | H12 | 180.0° | 179.9° |
| C04 | C05 | N07 | H14 | 0.7° | 0.1° |
| C03 | C04 | C05 | C06 | 0.3° | 0.2° |
| C04 | C03 | C02 | H12 | 180.0° | 180.0° |
| C04 | C03 | C02 | C01 | 0.0° | 0.0° |
| C04 | C03 | C02 | H11 | 180.0° | 179.9° |
| C08 | N10 | C11 | C12 | 177.7° | 179.7° |
| C08 | N10 | C11 | C14 | 2.9° | 0.1° |
| N10 | C08 | N09 | C06 | 178.6° | 179.9° |
| C08 | N10 | C16 | H8 | 2.4° | 0.0° |
| N10 | C08 | N07 | H14 | 1.9° | 0.1° |
| C11 | N10 | C08 | N09 | 127.9° | 7.9° |
| N10 | C11 | C12 | C14 | 179.5° | 179.8° |
| N10 | C11 | C12 | C13 | 179.3° | 179.8° |
| N10 | C11 | C14 | H6 | 21.2° | 156.5° |
| N10 | C11 | C14 | H7 | 140.6° | 36.5° |
| C11 | N10 | C16 | H8 | 178.6° | 179.9° |
| C05 | C06 | N09 | C08 | 0.9° | 0.1° |
| C05 | C06 | N09 | C01 | 179.3° | 179.3° |
| C05 | C06 | C01 | C02 | 0.6° | 0.5° |
| C05 | C06 | C01 | H10 | 179.4° | 179.7° |
| C06 | C05 | C04 | H13 | 179.7° | 180.0° |
| C06 | C05 | N07 | H14 | 179.8° | 179.8° |
| C08 | N09 | C06 | C01 | 179.8° | 179.4° |
| N09 | C08 | N07 | H14 | 179.2° | 179.8° |
| C11 | C12 | C13 | H3 | 90.2° | 90.0° |
| C11 | C12 | C13 | H4 | 29.9° | 150.0° |
| C11 | C12 | C13 | H5 | 149.8° | 30.0° |
| C12 | C11 | C14 | H6 | 159.3° | 23.3° |
| C12 | C11 | C14 | H7 | 40.0° | 143.3° |
| C13 | C12 | C11 | C14 | 0.1° | 0.0° |
| C12 | C13 | H3 | H4 | 120.0° | 120.0° |
| C12 | C13 | H3 | H5 | 120.0° | 120.0° |
| C12 | C13 | H4 | H5 | 120.0° | 120.0° |
| C03 | C02 | C01 | C06 | 0.3° | 0.3° |
| C03 | C02 | C01 | H11 | 180.0° | 179.9° |
| C03 | C02 | C01 | H10 | 179.7° | 179.9° |
| C02 | C03 | C04 | H13 | 179.9° | 179.8° |
| C11 | C14 | H6 | H7 | 118.9° | 120.0° |
| C11 | C14 | S15 | H16 | 180.0° | 180.0° |
| N09 | C06 | C01 | C02 | 179.8° | 179.8° |
| N09 | C06 | C01 | H10 | 0.1° | 0.5° |
| C06 | C01 | C02 | H10 | 180.0° | 179.8° |
| C06 | C01 | C02 | H11 | 179.7° | 179.8° |
| F24 | C21 | C20 | F22 | 117.8° | 119.9° |
| F24 | C21 | C20 | H1 | 140.2° | 60.1° |
| F24 | C21 | C20 | H2 | 20.4° | 180.0° |
| C21 | C20 | H1 | H2 | 119.6° | 119.9° |
| F22 | C21 | C20 | H1 | 22.4° | 180.0° |
| F22 | C21 | C20 | H2 | 97.4° | 60.1° |
| C01 | C02 | C03 | H12 | 179.9° | 180.0° |
| H3 | C13 | H4 | H5 | 120.0° | 120.0° |
| H6 | C14 | S15 | H16 | 59.7° | 60.0° |
| H7 | C14 | S15 | H16 | 59.7° | 60.0° |
| H8 | C16 | C17 | H9 | 0.2° | 0.1° |
| H10 | C01 | C02 | H11 | 0.3° | 0.0° |
| H11 | C02 | C03 | H12 | 0.0° | 0.1° |
| H12 | C03 | C04 | H13 | 0.1° | 0.3° |
