8FY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | N9 | sing | 1.32Å | 1.33Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| N9 | C8 | doub | 1.32Å | 1.31Å | Aromatic |
| C12 | N13 | doub | 1.32Å | 1.33Å | Aromatic |
| C8 | N13 | sing | 1.32Å | 1.33Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.50Å | |
| C7 | N6 | sing | 1.46Å | 1.47Å | |
| C27 | C26 | doub | 1.39Å | 1.40Å | Aromatic |
| C27 | C28 | sing | 1.37Å | 1.37Å | Aromatic |
| C26 | N25 | sing | 1.31Å | 1.33Å | Aromatic |
| C28 | C29 | doub | 1.41Å | 1.42Å | Aromatic |
| N6 | C5 | sing | 1.38Å | 1.36Å | |
| C1 | N2 | sing | 1.47Å | 1.48Å | |
| N4 | C5 | doub | 1.33Å | 1.31Å | Aromatic |
| N4 | C3 | sing | 1.33Å | 1.31Å | Aromatic |
| N25 | C24 | doub | 1.34Å | 1.35Å | Aromatic |
| C29 | C24 | sing | 1.42Å | 1.41Å | Aromatic |
| C29 | C30 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| N2 | C3 | sing | 1.38Å | 1.39Å | |
| C24 | C23 | sing | 1.41Å | 1.42Å | Aromatic |
| C30 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | N20 | doub | 1.32Å | 1.33Å | Aromatic |
| C14 | C15 | sing | 1.47Å | 1.48Å | Aromatic |
| C14 | C19 | doub | 1.40Å | 1.42Å | Aromatic |
| C23 | C22 | doub | 1.36Å | 1.37Å | Aromatic |
| C21 | C22 | sing | 1.40Å | 1.41Å | Aromatic |
| C21 | C15 | sing | 1.48Å | 1.49Å | |
| N20 | C19 | sing | 1.33Å | 1.35Å | Aromatic |
| C15 | C16 | doub | 1.36Å | 1.36Å | Aromatic |
| C19 | N17 | sing | 1.37Å | 1.37Å | Aromatic |
| C16 | N17 | sing | 1.37Å | 1.37Å | Aromatic |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C22 | H4 | sing | 1.08Å | 1.08Å | |
| C26 | H5 | sing | 1.08Å | 1.08Å | |
| C28 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| N6 | H11 | sing | 0.97Å | 1.00Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| N17 | H15 | sing | 0.97Å | 1.00Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| C27 | H17 | sing | 1.08Å | 1.08Å | |
| C30 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | N9 | 120.8° | 119.1° |
| C10 | C11 | C12 | 117.6° | 118.4° |
| C11 | C10 | H3 | 119.6° | 120.5° |
| C10 | C11 | H12 | 121.2° | 120.8° |
| C10 | N9 | C8 | 119.6° | 120.9° |
| N9 | C10 | H3 | 119.6° | 120.5° |
| C11 | C12 | N13 | 118.7° | 119.0° |
| C12 | C11 | H12 | 121.2° | 120.7° |
| C11 | C12 | H13 | 120.6° | 120.6° |
| N9 | C8 | N13 | 121.7° | 121.7° |
| N9 | C8 | C7 | 119.2° | 119.1° |
| C12 | N13 | C8 | 121.6° | 120.9° |
| N13 | C12 | H13 | 120.7° | 120.4° |
| N13 | C8 | C7 | 119.1° | 119.2° |
| C8 | C7 | N6 | 104.7° | 109.5° |
| C8 | C7 | H1 | 110.6° | 109.5° |
| C8 | C7 | H2 | 110.6° | 109.4° |
| C7 | N6 | C5 | 118.2° | 120.0° |
| N6 | C7 | H1 | 110.6° | 109.5° |
| N6 | C7 | H2 | 110.7° | 109.5° |
| C7 | N6 | H11 | 107.2° | 120.0° |
| C26 | C27 | C28 | 120.1° | 119.9° |
| C27 | C26 | N25 | 120.3° | 121.8° |
| C27 | C26 | H5 | 119.8° | 119.1° |
| C26 | C27 | H17 | 119.9° | 120.0° |
| C27 | C28 | C29 | 118.4° | 118.2° |
| C27 | C28 | H6 | 120.8° | 120.9° |
| C28 | C27 | H17 | 120.0° | 120.1° |
| C26 | N25 | C24 | 123.2° | 121.4° |
| N25 | C26 | H5 | 119.8° | 119.1° |
| C28 | C29 | C24 | 119.7° | 119.0° |
| C28 | C29 | C30 | 122.1° | 121.2° |
| C29 | C28 | H6 | 120.8° | 121.0° |
| N6 | C5 | N4 | 114.4° | 120.8° |
| N6 | C5 | C14 | 125.3° | 120.8° |
| C5 | N6 | H11 | 107.3° | 120.0° |
| C1 | N2 | C3 | 120.4° | 120.0° |
| N2 | C1 | H7 | 109.5° | 109.4° |
| N2 | C1 | H8 | 109.5° | 109.4° |
| N2 | C1 | H9 | 109.4° | 109.4° |
| C1 | N2 | H10 | 106.7° | 119.9° |
| C5 | N4 | C3 | 121.6° | 120.9° |
| N4 | C5 | C14 | 120.2° | 118.5° |
| N4 | C3 | N2 | 115.1° | 118.8° |
| N4 | C3 | N20 | 122.1° | 122.5° |
| N25 | C24 | C29 | 118.2° | 119.7° |
| N25 | C24 | C23 | 123.3° | 120.9° |
| C24 | C29 | C30 | 118.2° | 119.7° |
| C29 | C24 | C23 | 118.6° | 119.4° |
| C29 | C30 | C21 | 122.8° | 119.4° |
| C29 | C30 | H18 | 118.6° | 120.3° |
| C5 | C14 | C15 | 136.8° | 134.9° |
| C5 | C14 | C19 | 116.6° | 118.9° |
| N2 | C3 | N20 | 122.8° | 118.7° |
| C3 | N2 | H10 | 106.7° | 120.0° |
| C24 | C23 | C22 | 121.8° | 120.1° |
| C24 | C23 | H16 | 119.0° | 119.9° |
| C30 | C21 | C22 | 118.5° | 120.4° |
| C30 | C21 | C15 | 116.0° | 119.8° |
| C21 | C30 | H18 | 118.6° | 120.3° |
| C3 | N20 | C19 | 120.4° | 120.6° |
| C15 | C14 | C19 | 106.6° | 106.2° |
| C14 | C15 | C21 | 128.3° | 126.8° |
| C14 | C15 | C16 | 105.1° | 106.4° |
| C14 | C19 | N20 | 119.2° | 118.6° |
| C14 | C19 | N17 | 107.2° | 107.4° |
| C23 | C22 | C21 | 120.0° | 120.9° |
| C23 | C22 | H4 | 120.0° | 119.5° |
| C22 | C23 | H16 | 119.1° | 120.0° |
| C22 | C21 | C15 | 125.3° | 119.8° |
| C21 | C22 | H4 | 120.0° | 119.5° |
| C21 | C15 | C16 | 126.4° | 126.8° |
| N20 | C19 | N17 | 133.6° | 134.0° |
| C15 | C16 | N17 | 111.2° | 109.6° |
| C15 | C16 | H14 | 124.4° | 125.2° |
| C19 | N17 | C16 | 109.9° | 110.2° |
| C19 | N17 | H15 | 125.0° | 124.9° |
| N17 | C16 | H14 | 124.4° | 125.2° |
| C16 | N17 | H15 | 125.1° | 124.9° |
| H1 | C7 | H2 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.5° |
| H7 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | N9 | H3 | 180.0° | 179.8° |
| C10 | C11 | C12 | H12 | 180.0° | 179.7° |
| C11 | C10 | N9 | C8 | 0.2° | 0.0° |
| C10 | C11 | C12 | N13 | 0.9° | 0.6° |
| C10 | C11 | C12 | H13 | 179.1° | 180.0° |
| N9 | C10 | C11 | C12 | 0.4° | 0.3° |
| C10 | N9 | C8 | N13 | 0.2° | 0.0° |
| C10 | N9 | C8 | C7 | 179.6° | 179.7° |
| N9 | C10 | C11 | H12 | 179.6° | 180.0° |
| C11 | C12 | N13 | H13 | 180.0° | 179.4° |
| C11 | C12 | N13 | C8 | 0.9° | 0.6° |
| C12 | C11 | C10 | H3 | 179.6° | 180.0° |
| N9 | C8 | N13 | C12 | 0.4° | 0.3° |
| N9 | C8 | N13 | C7 | 179.8° | 179.7° |
| N9 | C8 | C7 | N6 | 163.8° | 89.8° |
| N9 | C8 | C7 | H1 | 77.0° | 30.3° |
| N9 | C8 | C7 | H2 | 44.5° | 150.3° |
| C8 | N9 | C10 | H3 | 179.8° | 179.7° |
| C12 | N13 | C8 | C7 | 179.8° | 180.0° |
| N13 | C12 | C11 | H12 | 179.1° | 179.7° |
| N13 | C8 | C7 | N6 | 16.0° | 89.9° |
| N13 | C8 | C7 | H1 | 103.2° | 150.0° |
| N13 | C8 | C7 | H2 | 135.3° | 30.0° |
| C8 | N13 | C12 | H13 | 179.1° | 180.0° |
| C8 | C7 | N6 | H1 | 119.2° | 120.1° |
| C8 | C7 | N6 | H2 | 119.2° | 120.0° |
| C8 | C7 | N6 | C5 | 178.6° | 180.0° |
| C8 | C7 | H1 | H2 | 122.2° | 120.0° |
| C8 | C7 | N6 | H11 | 57.4° | 0.1° |
| C7 | N6 | C5 | H11 | 121.2° | 179.9° |
| C7 | N6 | C5 | N4 | 24.8° | 0.2° |
| C7 | N6 | C5 | C14 | 155.7° | 180.0° |
| N6 | C7 | H1 | H2 | 122.2° | 120.0° |
| C26 | C27 | C28 | H17 | 180.0° | 179.4° |
| C27 | C26 | N25 | H5 | 180.0° | 179.9° |
| C26 | C27 | C28 | C29 | 0.1° | 0.6° |
| C27 | C26 | N25 | C24 | 0.9° | 0.0° |
| C26 | C27 | C28 | H6 | 179.9° | 179.4° |
| C28 | C27 | C26 | N25 | 0.7° | 0.6° |
| C27 | C28 | C29 | H6 | 180.0° | 180.0° |
| C27 | C28 | C29 | C24 | 0.3° | 0.0° |
| C27 | C28 | C29 | C30 | 179.7° | 179.2° |
| C28 | C27 | C26 | H5 | 179.3° | 179.5° |
| C26 | N25 | C24 | C29 | 0.4° | 0.5° |
| C26 | N25 | C24 | C23 | 179.4° | 180.0° |
| N25 | C26 | C27 | H17 | 179.3° | 180.0° |
| C28 | C29 | C24 | N25 | 0.1° | 0.5° |
| C28 | C29 | C24 | C30 | 180.0° | 179.2° |
| C28 | C29 | C24 | C23 | 180.0° | 180.0° |
| C28 | C29 | C30 | C21 | 178.0° | 179.7° |
| C29 | C28 | C27 | H17 | 179.9° | 180.0° |
| C28 | C29 | C30 | H18 | 2.0° | 0.8° |
| N6 | C5 | N4 | C14 | 179.5° | 179.8° |
| N6 | C5 | N4 | C3 | 179.6° | 179.8° |
| N6 | C5 | C14 | C15 | 0.3° | 0.2° |
| N6 | C5 | C14 | C19 | 179.5° | 179.8° |
| C5 | N6 | C7 | H1 | 62.1° | 59.9° |
| C5 | N6 | C7 | H2 | 59.4° | 60.1° |
| C1 | N2 | C3 | N4 | 25.7° | 180.0° |
| C1 | N2 | C3 | H10 | 121.6° | 180.0° |
| C1 | N2 | C3 | N20 | 155.1° | 0.0° |
| N2 | C1 | H7 | H8 | 120.0° | 120.0° |
| N2 | C1 | H7 | H9 | 120.0° | 120.0° |
| N2 | C1 | H8 | H9 | 120.0° | 120.0° |
| C5 | N4 | C3 | N2 | 179.1° | 179.9° |
| C5 | N4 | C3 | N20 | 1.7° | 0.0° |
| N4 | C5 | C14 | C15 | 179.8° | 180.0° |
| N4 | C5 | C14 | C19 | 0.0° | 0.0° |
| N4 | C5 | N6 | H11 | 96.4° | 179.7° |
| C3 | N4 | C5 | C14 | 0.9° | 0.0° |
| N4 | C3 | N2 | N20 | 179.2° | 179.9° |
| N4 | C3 | N20 | C19 | 1.6° | 0.0° |
| N4 | C3 | N2 | H10 | 147.3° | 0.1° |
| N25 | C24 | C29 | C23 | 179.8° | 179.5° |
| N25 | C24 | C29 | C30 | 179.9° | 179.7° |
| N25 | C24 | C23 | C22 | 179.7° | 179.9° |
| C24 | N25 | C26 | H5 | 179.1° | 180.0° |
| N25 | C24 | C23 | H16 | 0.3° | 0.0° |
| C24 | C29 | C30 | C21 | 2.0° | 0.5° |
| C29 | C24 | C23 | C22 | 0.1° | 0.4° |
| C24 | C29 | C28 | H6 | 179.7° | 180.0° |
| C29 | C24 | C23 | H16 | 179.9° | 179.5° |
| C24 | C29 | C30 | H18 | 178.0° | 180.0° |
| C30 | C29 | C24 | C23 | 0.1° | 0.8° |
| C29 | C30 | C21 | H18 | 180.0° | 179.4° |
| C29 | C30 | C21 | C22 | 3.8° | 0.0° |
| C29 | C30 | C21 | C15 | 179.2° | 179.7° |
| C30 | C29 | C28 | H6 | 0.2° | 0.8° |
| C5 | C14 | C15 | C19 | 179.8° | 180.0° |
| C5 | C14 | C15 | C21 | 4.5° | 0.1° |
| C5 | C14 | C19 | N20 | 0.1° | 0.0° |
| C5 | C14 | C15 | C16 | 179.6° | 180.0° |
| C5 | C14 | C19 | N17 | 179.9° | 180.0° |
| C14 | C5 | N6 | H11 | 83.1° | 0.1° |
| N2 | C3 | N20 | C19 | 179.2° | 180.0° |
| C3 | N2 | C1 | H7 | 180.0° | 60.0° |
| C3 | N2 | C1 | H8 | 60.0° | 60.0° |
| C3 | N2 | C1 | H9 | 60.0° | 180.0° |
| C24 | C23 | C22 | H16 | 180.0° | 180.0° |
| C24 | C23 | C22 | C21 | 1.7° | 0.1° |
| C24 | C23 | C22 | H4 | 178.3° | 180.0° |
| C30 | C21 | C15 | C14 | 37.8° | 129.7° |
| C30 | C21 | C22 | C23 | 3.6° | 0.4° |
| C30 | C21 | C22 | C15 | 174.9° | 179.7° |
| C30 | C21 | C15 | C16 | 136.4° | 50.3° |
| C30 | C21 | C22 | H4 | 176.4° | 179.8° |
| C3 | N20 | C19 | C14 | 0.7° | 0.0° |
| C3 | N20 | C19 | N17 | 179.3° | 180.0° |
| N20 | C3 | N2 | H10 | 33.5° | 180.0° |
| C14 | C15 | C21 | C22 | 147.2° | 49.9° |
| C14 | C15 | C21 | C16 | 174.2° | 179.9° |
| C15 | C14 | C19 | N20 | 179.9° | 180.0° |
| C15 | C14 | C19 | N17 | 0.1° | 0.0° |
| C14 | C15 | C16 | N17 | 1.0° | 0.0° |
| C14 | C15 | C16 | H14 | 179.0° | 180.0° |
| C19 | C14 | C15 | C21 | 175.8° | 179.9° |
| C14 | C19 | N20 | N17 | 180.0° | 179.9° |
| C19 | C14 | C15 | C16 | 0.6° | 0.0° |
| C14 | C19 | N17 | C16 | 0.5° | 0.0° |
| C14 | C19 | N17 | H15 | 179.5° | 180.0° |
| C23 | C22 | C21 | H4 | 180.0° | 179.8° |
| C23 | C22 | C21 | C15 | 178.4° | 180.0° |
| C22 | C21 | C15 | C16 | 38.6° | 130.0° |
| C21 | C22 | C23 | H16 | 178.3° | 179.9° |
| C22 | C21 | C30 | H18 | 176.2° | 179.4° |
| C21 | C15 | C16 | N17 | 176.2° | 180.0° |
| C15 | C21 | C22 | H4 | 1.5° | 0.1° |
| C21 | C15 | C16 | H14 | 3.8° | 0.0° |
| C15 | C21 | C30 | H18 | 0.8° | 0.3° |
| N20 | C19 | N17 | C16 | 179.5° | 180.0° |
| N20 | C19 | N17 | H15 | 0.5° | 0.0° |
| C15 | C16 | N17 | C19 | 1.0° | 0.0° |
| C15 | C16 | N17 | H14 | 180.0° | 180.0° |
| C15 | C16 | N17 | H15 | 179.0° | 180.0° |
| C19 | N17 | C16 | H15 | 180.0° | 180.0° |
| C19 | N17 | C16 | H14 | 179.0° | 180.0° |
| H1 | C7 | N6 | H11 | 176.6° | 119.9° |
| H2 | C7 | N6 | H11 | 61.9° | 120.1° |
| H3 | C10 | C11 | H12 | 0.4° | 0.3° |
| H4 | C22 | C23 | H16 | 1.7° | 0.1° |
| H5 | C26 | C27 | H17 | 0.7° | 0.1° |
| H6 | C28 | C27 | H17 | 0.1° | 0.0° |
| H7 | C1 | H8 | H9 | 120.0° | 120.0° |
| H7 | C1 | N2 | H10 | 58.5° | 120.0° |
| H8 | C1 | N2 | H10 | 61.5° | 120.0° |
| H9 | C1 | N2 | H10 | 178.5° | 0.0° |
| H12 | C11 | C12 | H13 | 0.9° | 0.3° |
| H14 | C16 | N17 | H15 | 1.0° | 0.1° |
