A1EYQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C05 | N04 | doub | 1.31Å | 1.32Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.40Å | Aromatic |
| F07 | C06 | sing | 1.35Å | 1.41Å | |
| N04 | C03 | sing | 1.33Å | 1.34Å | Aromatic |
| C06 | C08 | doub | 1.39Å | 1.38Å | Aromatic |
| O01 | C02 | doub | 1.22Å | 1.23Å | |
| C03 | C02 | sing | 1.48Å | 1.51Å | |
| C03 | C09 | doub | 1.39Å | 1.37Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.41Å | Aromatic |
| C02 | N10 | sing | 1.35Å | 1.46Å | |
| N10 | C11 | sing | 1.47Å | 1.56Å | |
| N10 | C13 | sing | 1.47Å | 1.34Å | |
| C11 | C12 | sing | 1.54Å | 1.58Å | |
| C13 | C14 | sing | 1.55Å | 1.63Å | |
| C12 | C14 | sing | 1.55Å | 1.33Å | |
| C14 | C15 | sing | 1.51Å | 1.56Å | |
| C33 | C32 | sing | 1.51Å | 1.54Å | |
| C33 | O34 | sing | 1.43Å | 1.40Å | |
| C15 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C32 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.43Å | Aromatic |
| F29 | C27 | sing | 1.40Å | 1.38Å | |
| C31 | C18 | doub | 1.39Å | 1.42Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.35Å | Aromatic |
| C18 | C19 | sing | 1.48Å | 1.56Å | |
| C27 | F30 | sing | 1.40Å | 1.36Å | |
| C27 | O26 | sing | 1.43Å | 1.39Å | |
| C27 | F28 | sing | 1.40Å | 1.41Å | |
| O26 | C25 | sing | 1.36Å | 1.36Å | |
| C19 | C25 | doub | 1.40Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.36Å | Aromatic |
| C25 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
| C24 | C22 | doub | 1.38Å | 1.37Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | F23 | sing | 1.35Å | 1.35Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| C05 | H7 | sing | 1.08Å | 1.08Å | |
| C08 | H8 | sing | 1.08Å | 1.08Å | |
| C09 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C24 | H15 | sing | 1.08Å | 1.08Å | |
| C31 | H16 | sing | 1.08Å | 1.08Å | |
| C33 | H17 | sing | 1.09Å | 1.10Å | |
| C33 | H18 | sing | 1.09Å | 1.10Å | |
| O34 | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N04 | C05 | C06 | 120.6° | 120.8° |
| C05 | N04 | C03 | 120.8° | 121.7° |
| N04 | C05 | H7 | 119.7° | 119.6° |
| C05 | C06 | F07 | 120.6° | 120.3° |
| C05 | C06 | C08 | 119.2° | 119.3° |
| C06 | C05 | H7 | 119.7° | 119.6° |
| F07 | C06 | C08 | 120.2° | 120.3° |
| N04 | C03 | C02 | 118.6° | 119.7° |
| N04 | C03 | C09 | 122.4° | 120.6° |
| C06 | C08 | C09 | 119.3° | 118.4° |
| C06 | C08 | H8 | 120.4° | 120.8° |
| O01 | C02 | C03 | 119.3° | 120.0° |
| O01 | C02 | N10 | 119.1° | 120.0° |
| C02 | C03 | C09 | 119.0° | 119.7° |
| C03 | C02 | N10 | 121.6° | 120.0° |
| C03 | C09 | C08 | 117.8° | 119.1° |
| C03 | C09 | H9 | 121.1° | 120.4° |
| C09 | C08 | H8 | 120.3° | 120.8° |
| C08 | C09 | H9 | 121.1° | 120.5° |
| C02 | N10 | C11 | 127.0° | 125.6° |
| C02 | N10 | C13 | 129.1° | 125.6° |
| C11 | N10 | C13 | 103.9° | 108.7° |
| N10 | C11 | C12 | 105.1° | 107.3° |
| N10 | C11 | H10 | 110.6° | 109.9° |
| N10 | C11 | H11 | 110.5° | 109.9° |
| N10 | C13 | C14 | 103.7° | 104.8° |
| N10 | C13 | H12 | 110.9° | 110.4° |
| N10 | C13 | H13 | 110.9° | 110.4° |
| C11 | C12 | C14 | 105.2° | 102.9° |
| C11 | C12 | H1 | 110.5° | 110.7° |
| C11 | C12 | H2 | 110.5° | 110.9° |
| C12 | C11 | H10 | 110.5° | 109.9° |
| C12 | C11 | H11 | 110.6° | 109.8° |
| C13 | C14 | C12 | 105.6° | 101.6° |
| C13 | C14 | C15 | 110.3° | 111.0° |
| C13 | C14 | H3 | 108.6° | 111.0° |
| C14 | C13 | H12 | 110.9° | 110.4° |
| C14 | C13 | H13 | 110.9° | 110.3° |
| C12 | C14 | C15 | 109.8° | 111.0° |
| C14 | C12 | H1 | 110.5° | 110.7° |
| C14 | C12 | H2 | 110.5° | 110.7° |
| C12 | C14 | H3 | 113.1° | 111.0° |
| C14 | C15 | C32 | 119.0° | 119.9° |
| C14 | C15 | C16 | 120.7° | 119.9° |
| C15 | C14 | H3 | 109.5° | 110.9° |
| C32 | C33 | O34 | 107.9° | 109.5° |
| C33 | C32 | C15 | 119.9° | 119.9° |
| C33 | C32 | C31 | 120.1° | 119.9° |
| C32 | C33 | H17 | 109.9° | 109.5° |
| C32 | C33 | H18 | 109.9° | 109.5° |
| O34 | C33 | H17 | 109.9° | 109.4° |
| O34 | C33 | H18 | 109.9° | 109.4° |
| C33 | O34 | H19 | 109.5° | 114.0° |
| C32 | C15 | C16 | 120.3° | 120.3° |
| C15 | C32 | C31 | 120.1° | 120.1° |
| C15 | C16 | C17 | 119.6° | 120.1° |
| C15 | C16 | H14 | 120.2° | 120.0° |
| C32 | C31 | C18 | 119.7° | 119.8° |
| C32 | C31 | H16 | 120.1° | 120.1° |
| C16 | C17 | C18 | 120.0° | 119.9° |
| C16 | C17 | H4 | 120.0° | 120.1° |
| C17 | C16 | H14 | 120.2° | 119.9° |
| F29 | C27 | F30 | 109.5° | 109.4° |
| F29 | C27 | O26 | 109.4° | 109.5° |
| F29 | C27 | F28 | 109.3° | 109.5° |
| C31 | C18 | C17 | 120.4° | 119.8° |
| C31 | C18 | C19 | 119.2° | 120.1° |
| C18 | C31 | H16 | 120.1° | 120.1° |
| C17 | C18 | C19 | 120.5° | 120.1° |
| C18 | C17 | H4 | 120.0° | 120.0° |
| C18 | C19 | C25 | 120.8° | 120.1° |
| C18 | C19 | C20 | 119.0° | 120.1° |
| F30 | C27 | O26 | 109.6° | 109.5° |
| F30 | C27 | F28 | 109.7° | 109.4° |
| O26 | C27 | F28 | 109.4° | 109.5° |
| C27 | O26 | C25 | 114.1° | 117.0° |
| O26 | C25 | C19 | 119.8° | 120.1° |
| O26 | C25 | C24 | 120.3° | 120.1° |
| C25 | C19 | C20 | 120.1° | 119.8° |
| C19 | C25 | C24 | 119.8° | 119.8° |
| C19 | C20 | C21 | 120.1° | 119.9° |
| C19 | C20 | H5 | 120.0° | 120.1° |
| C25 | C24 | C22 | 120.0° | 120.0° |
| C25 | C24 | H15 | 120.0° | 120.0° |
| C20 | C21 | C22 | 120.0° | 120.2° |
| C21 | C20 | H5 | 120.0° | 120.0° |
| C20 | C21 | H6 | 120.0° | 119.9° |
| C24 | C22 | C21 | 120.1° | 120.3° |
| C24 | C22 | F23 | 120.4° | 119.8° |
| C22 | C24 | H15 | 120.0° | 120.0° |
| C21 | C22 | F23 | 119.6° | 119.9° |
| C22 | C21 | H6 | 120.0° | 119.9° |
| H1 | C12 | H2 | 109.5° | 110.7° |
| H10 | C11 | H11 | 109.5° | 110.0° |
| H12 | C13 | H13 | 109.5° | 110.4° |
| H17 | C33 | H18 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N04 | C05 | C06 | H7 | 180.0° | 180.0° |
| N04 | C05 | C06 | F07 | 179.9° | 180.0° |
| N04 | C05 | C06 | C08 | 0.1° | 0.1° |
| C05 | N04 | C03 | C02 | 179.7° | 180.0° |
| C05 | N04 | C03 | C09 | 0.3° | 0.3° |
| C05 | C06 | F07 | C08 | 179.9° | 179.9° |
| C06 | C05 | N04 | C03 | 0.1° | 0.0° |
| C05 | C06 | C08 | C09 | 0.3° | 0.3° |
| C05 | C06 | C08 | H8 | 179.7° | 180.0° |
| F07 | C06 | C08 | C09 | 179.8° | 179.7° |
| F07 | C06 | C05 | H7 | 0.1° | 0.1° |
| F07 | C06 | C08 | H8 | 0.2° | 0.1° |
| N04 | C03 | C02 | O01 | 60.6° | 179.8° |
| N04 | C03 | C02 | C09 | 179.4° | 179.7° |
| N04 | C03 | C09 | C08 | 0.7° | 0.6° |
| N04 | C03 | C02 | N10 | 119.1° | 0.3° |
| C03 | N04 | C05 | H7 | 180.0° | 180.0° |
| N04 | C03 | C09 | H9 | 179.3° | 179.7° |
| C06 | C08 | C09 | C03 | 0.6° | 0.6° |
| C06 | C08 | C09 | H8 | 180.0° | 179.6° |
| C08 | C06 | C05 | H7 | 179.9° | 180.0° |
| C06 | C08 | C09 | H9 | 179.4° | 179.7° |
| O01 | C02 | C03 | N10 | 179.7° | 179.9° |
| O01 | C02 | C03 | C09 | 118.9° | 0.1° |
| O01 | C02 | N10 | C11 | 0.2° | 180.0° |
| O01 | C02 | N10 | C13 | 179.7° | 0.2° |
| C02 | C03 | C09 | C08 | 179.9° | 179.7° |
| C03 | C02 | N10 | C11 | 179.9° | 0.0° |
| C03 | C02 | N10 | C13 | 0.0° | 179.7° |
| C02 | C03 | C09 | H9 | 0.1° | 0.0° |
| C03 | C09 | C08 | H9 | 180.0° | 179.7° |
| C09 | C03 | C02 | N10 | 61.5° | 180.0° |
| C03 | C09 | C08 | H8 | 179.4° | 179.8° |
| C02 | N10 | C11 | C13 | 179.9° | 179.8° |
| C02 | N10 | C11 | C12 | 157.6° | 178.7° |
| C02 | N10 | C13 | C14 | 143.7° | 155.6° |
| C02 | N10 | C11 | H10 | 83.1° | 61.9° |
| C02 | N10 | C11 | H11 | 38.3° | 59.3° |
| C02 | N10 | C13 | H12 | 24.6° | 36.8° |
| C02 | N10 | C13 | H13 | 97.3° | 85.6° |
| N10 | C11 | C12 | H10 | 119.3° | 119.4° |
| N10 | C11 | C12 | H11 | 119.3° | 119.4° |
| C11 | N10 | C13 | C14 | 36.3° | 24.1° |
| N10 | C11 | C12 | C14 | 5.1° | 22.2° |
| N10 | C11 | C12 | H1 | 114.2° | 140.5° |
| N10 | C11 | C12 | H2 | 124.5° | 96.2° |
| N10 | C11 | H10 | H11 | 122.0° | 121.1° |
| C11 | N10 | C13 | H12 | 155.3° | 143.0° |
| C11 | N10 | C13 | H13 | 82.8° | 94.7° |
| C13 | N10 | C11 | C12 | 22.3° | 1.1° |
| N10 | C13 | C14 | H12 | 119.0° | 118.9° |
| N10 | C13 | C14 | H13 | 119.1° | 118.8° |
| N10 | C13 | C14 | C12 | 42.5° | 37.0° |
| N10 | C13 | C14 | C15 | 161.0° | 155.1° |
| N10 | C13 | C14 | H3 | 79.0° | 81.1° |
| C13 | N10 | C11 | H10 | 97.0° | 118.3° |
| C13 | N10 | C11 | H11 | 141.7° | 120.4° |
| N10 | C13 | H12 | H13 | 122.7° | 122.3° |
| C11 | C12 | C14 | C13 | 25.7° | 35.5° |
| C11 | C12 | C14 | H1 | 119.3° | 118.4° |
| C11 | C12 | C14 | H2 | 119.3° | 118.5° |
| C11 | C12 | C14 | C15 | 144.6° | 153.6° |
| C11 | C12 | H1 | H2 | 122.0° | 123.4° |
| C11 | C12 | C14 | H3 | 92.8° | 82.6° |
| C12 | C11 | H10 | H11 | 122.0° | 121.1° |
| C13 | C14 | C12 | C15 | 118.9° | 118.1° |
| C13 | C14 | C12 | H3 | 118.6° | 118.1° |
| C13 | C14 | C15 | H3 | 119.5° | 123.9° |
| C13 | C14 | C15 | C32 | 125.3° | 127.8° |
| C13 | C14 | C15 | C16 | 55.0° | 52.5° |
| C13 | C14 | C12 | H1 | 93.6° | 153.8° |
| C13 | C14 | C12 | H2 | 145.0° | 83.0° |
| C14 | C13 | H12 | H13 | 122.7° | 122.3° |
| C12 | C14 | C15 | H3 | 124.6° | 123.9° |
| C12 | C14 | C15 | C32 | 118.8° | 120.0° |
| C12 | C14 | C15 | C16 | 60.9° | 59.7° |
| C14 | C12 | H1 | H2 | 122.0° | 123.1° |
| C14 | C12 | C11 | H10 | 124.4° | 141.6° |
| C14 | C12 | C11 | H11 | 114.2° | 97.2° |
| C12 | C14 | C13 | H12 | 161.5° | 155.8° |
| C12 | C14 | C13 | H13 | 76.6° | 81.8° |
| C14 | C15 | C32 | C33 | 0.3° | 0.0° |
| C14 | C15 | C32 | C16 | 179.7° | 179.7° |
| C14 | C15 | C32 | C31 | 179.9° | 179.9° |
| C14 | C15 | C16 | C17 | 179.8° | 180.0° |
| C15 | C14 | C12 | H1 | 25.3° | 88.1° |
| C15 | C14 | C12 | H2 | 96.1° | 35.0° |
| C15 | C14 | C13 | H12 | 80.0° | 86.0° |
| C15 | C14 | C13 | H13 | 41.9° | 36.3° |
| C14 | C15 | C16 | H14 | 0.2° | 0.1° |
| C32 | C33 | O34 | H17 | 119.8° | 120.1° |
| C32 | C33 | O34 | H18 | 119.8° | 120.0° |
| C33 | C32 | C15 | C31 | 179.7° | 179.9° |
| C33 | C32 | C15 | C16 | 180.0° | 179.7° |
| C33 | C32 | C31 | C18 | 179.9° | 180.0° |
| C33 | C32 | C31 | H16 | 0.1° | 0.3° |
| C32 | C33 | H17 | H18 | 120.8° | 120.0° |
| C32 | C33 | O34 | H19 | 180.0° | 180.0° |
| O34 | C33 | C32 | C15 | 155.6° | 180.0° |
| O34 | C33 | C32 | C31 | 24.7° | 0.1° |
| O34 | C33 | H17 | H18 | 120.7° | 119.9° |
| C32 | C15 | C16 | C17 | 0.1° | 0.3° |
| C15 | C32 | C31 | C18 | 0.1° | 0.1° |
| C32 | C15 | C14 | H3 | 5.8° | 3.9° |
| C32 | C15 | C16 | H14 | 179.9° | 179.8° |
| C15 | C32 | C31 | H16 | 179.9° | 179.7° |
| C15 | C32 | C33 | H17 | 35.8° | 60.0° |
| C15 | C32 | C33 | H18 | 84.6° | 60.0° |
| C16 | C15 | C32 | C31 | 0.2° | 0.3° |
| C15 | C16 | C17 | H14 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C16 | C15 | C14 | H3 | 174.5° | 176.4° |
| C15 | C16 | C17 | H4 | 179.9° | 179.7° |
| C32 | C31 | C18 | H16 | 180.0° | 179.7° |
| C32 | C31 | C18 | C17 | 0.1° | 0.3° |
| C32 | C31 | C18 | C19 | 179.7° | 179.7° |
| C31 | C32 | C33 | H17 | 144.4° | 120.0° |
| C31 | C32 | C33 | H18 | 95.1° | 120.0° |
| C16 | C17 | C18 | C31 | 0.2° | 0.3° |
| C16 | C17 | C18 | H4 | 180.0° | 179.7° |
| C16 | C17 | C18 | C19 | 179.8° | 179.7° |
| F29 | C27 | F30 | O26 | 120.0° | 120.0° |
| F29 | C27 | F30 | F28 | 120.0° | 120.0° |
| F29 | C27 | O26 | F28 | 119.7° | 120.1° |
| F29 | C27 | O26 | C25 | 151.4° | 60.0° |
| C31 | C18 | C17 | C19 | 179.6° | 180.0° |
| C31 | C18 | C19 | C25 | 115.4° | 130.0° |
| C31 | C18 | C19 | C20 | 64.4° | 49.7° |
| C31 | C18 | C17 | H4 | 179.8° | 180.0° |
| C17 | C18 | C19 | C25 | 64.9° | 50.1° |
| C17 | C18 | C19 | C20 | 115.3° | 130.3° |
| C18 | C17 | C16 | H14 | 179.9° | 179.9° |
| C17 | C18 | C31 | H16 | 179.9° | 180.0° |
| C18 | C19 | C25 | O26 | 0.4° | 0.1° |
| C18 | C19 | C25 | C20 | 179.8° | 179.6° |
| C18 | C19 | C25 | C24 | 180.0° | 179.7° |
| C18 | C19 | C20 | C21 | 179.9° | 180.0° |
| C19 | C18 | C17 | H4 | 0.2° | 0.0° |
| C18 | C19 | C20 | H5 | 0.1° | 0.1° |
| C19 | C18 | C31 | H16 | 0.3° | 0.0° |
| F30 | C27 | O26 | F28 | 120.3° | 120.0° |
| F30 | C27 | O26 | C25 | 31.4° | 60.0° |
| C27 | O26 | C25 | C19 | 106.2° | 179.9° |
| C27 | O26 | C25 | C24 | 74.1° | 0.3° |
| F28 | C27 | O26 | C25 | 88.9° | 179.9° |
| O26 | C25 | C19 | C24 | 179.7° | 179.6° |
| O26 | C25 | C19 | C20 | 179.8° | 179.8° |
| O26 | C25 | C24 | C22 | 179.8° | 179.8° |
| O26 | C25 | C24 | H15 | 0.2° | 0.1° |
| C25 | C19 | C20 | C21 | 0.1° | 0.3° |
| C19 | C25 | C24 | C22 | 0.2° | 0.6° |
| C25 | C19 | C20 | H5 | 179.9° | 179.7° |
| C19 | C25 | C24 | H15 | 179.8° | 179.7° |
| C20 | C19 | C25 | C24 | 0.2° | 0.6° |
| C19 | C20 | C21 | H5 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.0° | 0.0° |
| C19 | C20 | C21 | H6 | 180.0° | 179.9° |
| C25 | C24 | C22 | H15 | 180.0° | 179.7° |
| C25 | C24 | C22 | C21 | 0.1° | 0.3° |
| C25 | C24 | C22 | F23 | 179.9° | 179.7° |
| C20 | C21 | C22 | C24 | 0.0° | 0.0° |
| C20 | C21 | C22 | H6 | 180.0° | 179.9° |
| C20 | C21 | C22 | F23 | 179.9° | 180.0° |
| C24 | C22 | C21 | F23 | 180.0° | 180.0° |
| C24 | C22 | C21 | H6 | 180.0° | 179.9° |
| C22 | C21 | C20 | H5 | 180.0° | 179.9° |
| C21 | C22 | C24 | H15 | 179.9° | 180.0° |
| F23 | C22 | C21 | H6 | 0.0° | 0.1° |
| F23 | C22 | C24 | H15 | 0.0° | 0.0° |
| H1 | C12 | C14 | H3 | 147.8° | 35.8° |
| H1 | C12 | C11 | H10 | 5.1° | 100.0° |
| H1 | C12 | C11 | H11 | 126.5° | 21.1° |
| H2 | C12 | C14 | H3 | 26.5° | 158.9° |
| H2 | C12 | C11 | H10 | 116.2° | 23.2° |
| H2 | C12 | C11 | H11 | 5.2° | 144.4° |
| H3 | C14 | C13 | H12 | 40.0° | 37.8° |
| H3 | C14 | C13 | H13 | 161.9° | 160.1° |
| H4 | C17 | C16 | H14 | 0.1° | 0.2° |
| H5 | C20 | C21 | H6 | 0.0° | 0.0° |
| H8 | C08 | C09 | H9 | 0.6° | 0.1° |
| H17 | C33 | O34 | H19 | 60.2° | 60.0° |
| H18 | C33 | O34 | H19 | 60.2° | 59.9° |
