1YW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O8 | C17 | sing | 1.44Å | 1.42Å | |
| O8 | N10 | sing | 1.41Å | 1.36Å | |
| C17 | C9 | sing | 1.55Å | 1.51Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C9 | C6 | sing | 1.52Å | 1.50Å | |
| N10 | C6 | doub | 1.29Å | 1.26Å | |
| C6 | C4 | sing | 1.48Å | 1.50Å | |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| F7 | C3 | sing | 1.35Å | 1.34Å | |
| C4 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | N15 | sing | 1.40Å | 1.42Å | |
| C11 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C14 | sing | 1.54Å | 1.50Å | |
| C16 | C12 | sing | 1.55Å | 1.51Å | |
| N15 | C14 | sing | 1.47Å | 1.46Å | |
| N15 | C13 | sing | 1.48Å | 1.46Å | |
| C13 | C12 | sing | 1.55Å | 1.50Å | |
| C18 | N19 | sing | 1.46Å | 1.44Å | |
| N19 | C22 | sing | 1.35Å | 1.37Å | |
| O21 | C22 | doub | 1.21Å | 1.24Å | |
| C22 | C20 | sing | 1.51Å | 1.51Å | |
| C20 | H1 | sing | 1.09Å | 1.10Å | |
| C20 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| N19 | H4 | sing | 0.97Å | 1.00Å | |
| C18 | H5 | sing | 1.09Å | 1.10Å | |
| C18 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C5 | H11 | sing | 1.08Å | 1.08Å | |
| C1 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | O8 | N10 | 112.4° | 107.6° |
| O8 | C17 | C9 | 102.2° | 101.7° |
| O8 | C17 | C18 | 113.8° | 111.0° |
| O8 | C17 | H7 | 110.6° | 111.0° |
| O8 | N10 | C6 | 111.1° | 112.9° |
| C9 | C17 | C18 | 111.8° | 111.0° |
| C17 | C9 | C6 | 103.0° | 102.6° |
| C9 | C17 | H7 | 109.2° | 111.0° |
| C17 | C9 | H8 | 111.1° | 110.8° |
| C17 | C9 | H9 | 111.1° | 110.8° |
| C17 | C18 | N19 | 114.5° | 109.5° |
| C17 | C18 | H5 | 108.2° | 109.5° |
| C17 | C18 | H6 | 108.2° | 109.4° |
| C18 | C17 | H7 | 109.0° | 110.9° |
| C9 | C6 | N10 | 110.5° | 108.2° |
| C9 | C6 | C4 | 123.8° | 125.9° |
| C6 | C9 | H8 | 111.1° | 110.7° |
| C6 | C9 | H9 | 111.1° | 110.8° |
| N10 | C6 | C4 | 125.8° | 125.8° |
| C6 | C4 | C5 | 119.1° | 120.0° |
| C6 | C4 | C2 | 121.8° | 120.1° |
| C4 | C5 | C3 | 119.7° | 119.9° |
| C5 | C4 | C2 | 119.1° | 119.9° |
| C4 | C5 | H11 | 120.1° | 120.1° |
| C5 | C3 | F7 | 118.0° | 120.0° |
| C5 | C3 | C11 | 122.1° | 120.0° |
| C3 | C5 | H11 | 120.1° | 120.0° |
| F7 | C3 | C11 | 119.8° | 120.0° |
| C4 | C2 | C1 | 120.9° | 119.9° |
| C4 | C2 | H10 | 119.6° | 120.0° |
| C3 | C11 | N15 | 120.1° | 119.9° |
| C3 | C11 | C1 | 118.2° | 120.2° |
| C2 | C1 | C11 | 120.0° | 120.1° |
| C1 | C2 | H10 | 119.6° | 120.0° |
| C2 | C1 | H12 | 120.0° | 119.9° |
| N15 | C11 | C1 | 121.8° | 119.9° |
| C11 | N15 | C14 | 123.1° | 111.0° |
| C11 | N15 | C13 | 121.8° | 111.0° |
| C11 | C1 | H12 | 120.0° | 120.0° |
| C14 | C16 | C12 | 108.9° | 103.0° |
| C16 | C14 | N15 | 103.0° | 107.2° |
| C16 | C14 | H15 | 111.1° | 109.9° |
| C16 | C14 | H16 | 111.1° | 110.0° |
| C14 | C16 | H17 | 109.6° | 110.7° |
| C14 | C16 | H18 | 109.6° | 110.7° |
| C16 | C12 | C13 | 107.3° | 101.6° |
| C12 | C16 | H17 | 109.6° | 110.7° |
| C12 | C16 | H18 | 109.6° | 110.7° |
| C16 | C12 | H19 | 110.0° | 111.0° |
| C16 | C12 | H20 | 110.0° | 111.0° |
| C14 | N15 | C13 | 115.1° | 108.6° |
| N15 | C14 | H15 | 111.1° | 110.0° |
| N15 | C14 | H16 | 111.1° | 109.9° |
| N15 | C13 | C12 | 104.3° | 104.8° |
| N15 | C13 | H13 | 110.7° | 110.4° |
| N15 | C13 | H14 | 110.8° | 110.4° |
| C12 | C13 | H13 | 110.7° | 110.4° |
| C12 | C13 | H14 | 110.7° | 110.4° |
| C13 | C12 | H19 | 110.0° | 111.0° |
| C13 | C12 | H20 | 110.0° | 111.0° |
| C18 | N19 | C22 | 125.4° | 120.0° |
| C18 | N19 | H4 | 117.3° | 120.0° |
| N19 | C18 | H5 | 108.2° | 109.5° |
| N19 | C18 | H6 | 108.2° | 109.5° |
| N19 | C22 | O21 | 124.6° | 120.0° |
| N19 | C22 | C20 | 114.1° | 120.0° |
| C22 | N19 | H4 | 117.3° | 120.0° |
| O21 | C22 | C20 | 121.3° | 120.0° |
| C22 | C20 | H1 | 109.5° | 109.5° |
| C22 | C20 | H2 | 109.5° | 109.4° |
| C22 | C20 | H3 | 109.5° | 109.5° |
| H1 | C20 | H2 | 109.5° | 109.5° |
| H1 | C20 | H3 | 109.4° | 109.5° |
| H2 | C20 | H3 | 109.5° | 109.5° |
| H5 | C18 | H6 | 109.5° | 109.5° |
| H8 | C9 | H9 | 109.4° | 110.9° |
| H13 | C13 | H14 | 109.5° | 110.4° |
| H15 | C14 | H16 | 109.5° | 109.9° |
| H17 | C16 | H18 | 109.5° | 110.7° |
| H19 | C12 | H20 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O8 | C17 | C9 | C18 | 122.1° | 118.1° |
| O8 | C17 | C9 | H7 | 117.1° | 118.2° |
| O8 | C17 | C18 | H7 | 124.0° | 123.9° |
| O8 | C17 | C9 | C6 | 4.8° | 24.2° |
| C17 | O8 | N10 | C6 | 9.7° | 17.5° |
| O8 | C17 | C18 | N19 | 65.8° | 72.7° |
| O8 | C17 | C18 | H5 | 54.9° | 47.4° |
| O8 | C17 | C18 | H6 | 173.4° | 167.3° |
| O8 | C17 | C9 | H8 | 123.8° | 94.0° |
| O8 | C17 | C9 | H9 | 114.1° | 142.5° |
| N10 | O8 | C17 | C9 | 8.7° | 25.4° |
| N10 | O8 | C17 | C18 | 112.0° | 143.5° |
| O8 | N10 | C6 | C9 | 5.9° | 0.4° |
| O8 | N10 | C6 | C4 | 173.9° | 179.7° |
| N10 | O8 | C17 | H7 | 124.9° | 92.7° |
| C9 | C17 | C18 | H7 | 120.9° | 123.8° |
| C17 | C9 | C6 | H8 | 119.0° | 118.3° |
| C17 | C9 | C6 | H9 | 119.0° | 118.3° |
| C17 | C9 | C6 | N10 | 0.4° | 15.4° |
| C17 | C9 | C6 | C4 | 179.4° | 164.6° |
| C9 | C17 | C18 | N19 | 49.3° | 175.0° |
| C9 | C17 | C18 | H5 | 170.1° | 65.0° |
| C9 | C17 | C18 | H6 | 71.4° | 55.0° |
| C17 | C9 | H8 | H9 | 123.0° | 123.5° |
| C18 | C17 | C9 | C6 | 117.3° | 142.3° |
| C17 | C18 | N19 | H5 | 120.7° | 120.0° |
| C17 | C18 | N19 | H6 | 120.7° | 120.0° |
| C17 | C18 | N19 | C22 | 109.9° | 180.0° |
| C17 | C18 | N19 | H4 | 70.2° | 0.0° |
| C17 | C18 | H5 | H6 | 117.7° | 119.9° |
| C18 | C17 | C9 | H8 | 1.7° | 24.1° |
| C18 | C17 | C9 | H9 | 123.8° | 99.4° |
| C9 | C6 | N10 | C4 | 179.8° | 180.0° |
| C9 | C6 | C4 | C5 | 6.8° | 0.3° |
| C9 | C6 | C4 | C2 | 173.8° | 179.9° |
| C6 | C9 | C17 | H7 | 122.0° | 94.0° |
| C6 | C9 | H8 | H9 | 123.0° | 123.4° |
| N10 | C6 | C4 | C5 | 172.9° | 179.7° |
| N10 | C6 | C4 | C2 | 6.5° | 0.0° |
| N10 | C6 | C9 | H8 | 118.6° | 102.9° |
| N10 | C6 | C9 | H9 | 119.4° | 133.7° |
| C6 | C4 | C5 | C2 | 179.4° | 179.8° |
| C6 | C4 | C5 | C3 | 179.9° | 180.0° |
| C6 | C4 | C2 | C1 | 179.4° | 180.0° |
| C4 | C6 | C9 | H8 | 61.6° | 77.1° |
| C4 | C6 | C9 | H9 | 60.4° | 46.3° |
| C6 | C4 | C2 | H10 | 0.6° | 0.0° |
| C6 | C4 | C5 | H11 | 0.1° | 0.0° |
| C4 | C5 | C3 | H11 | 180.0° | 180.0° |
| C4 | C5 | C3 | F7 | 179.7° | 180.0° |
| C4 | C5 | C3 | C11 | 0.5° | 0.0° |
| C5 | C4 | C2 | C1 | 0.1° | 0.2° |
| C5 | C4 | C2 | H10 | 179.9° | 179.8° |
| C5 | C3 | F7 | C11 | 179.8° | 180.0° |
| C3 | C5 | C4 | C2 | 0.7° | 0.3° |
| C5 | C3 | C11 | N15 | 179.0° | 179.9° |
| C5 | C3 | C11 | C1 | 0.3° | 0.2° |
| F7 | C3 | C11 | N15 | 0.8° | 0.0° |
| F7 | C3 | C11 | C1 | 179.4° | 179.7° |
| F7 | C3 | C5 | H11 | 0.3° | 0.0° |
| C4 | C2 | C1 | H10 | 180.0° | 180.0° |
| C4 | C2 | C1 | C11 | 0.8° | 0.1° |
| C2 | C4 | C5 | H11 | 179.3° | 179.7° |
| C4 | C2 | C1 | H12 | 179.1° | 180.0° |
| C3 | C11 | C1 | C2 | 1.0° | 0.3° |
| C3 | C11 | N15 | C1 | 178.6° | 179.7° |
| C3 | C11 | N15 | C14 | 8.8° | 69.8° |
| C3 | C11 | N15 | C13 | 169.6° | 51.1° |
| C11 | C3 | C5 | H11 | 179.5° | 180.0° |
| C3 | C11 | C1 | H12 | 179.0° | 179.8° |
| C2 | C1 | C11 | N15 | 179.6° | 180.0° |
| C2 | C1 | C11 | H12 | 180.0° | 179.9° |
| C11 | N15 | C14 | C16 | 172.7° | 123.3° |
| C11 | N15 | C14 | C13 | 178.5° | 122.3° |
| C11 | N15 | C13 | C12 | 179.9° | 146.4° |
| N15 | C11 | C1 | H12 | 0.4° | 0.1° |
| C11 | N15 | C13 | H13 | 60.7° | 27.5° |
| C11 | N15 | C13 | H14 | 60.9° | 94.8° |
| C11 | N15 | C14 | H15 | 53.7° | 117.3° |
| C11 | N15 | C14 | H16 | 68.3° | 3.8° |
| C1 | C11 | N15 | C14 | 172.6° | 109.9° |
| C1 | C11 | N15 | C13 | 9.0° | 129.2° |
| C11 | C1 | C2 | H10 | 179.2° | 180.0° |
| C14 | C16 | C12 | H17 | 119.9° | 118.4° |
| C14 | C16 | C12 | H18 | 119.9° | 118.4° |
| C16 | C14 | N15 | H15 | 119.0° | 119.4° |
| C16 | C14 | N15 | H16 | 119.0° | 119.5° |
| C16 | C14 | N15 | C13 | 5.8° | 1.0° |
| C14 | C16 | C12 | C13 | 12.0° | 35.7° |
| C16 | C14 | H15 | H16 | 123.0° | 121.1° |
| C14 | C16 | H17 | H18 | 120.2° | 123.2° |
| C14 | C16 | C12 | H19 | 107.6° | 153.7° |
| C14 | C16 | C12 | H20 | 131.7° | 82.4° |
| C12 | C16 | C14 | N15 | 10.6° | 22.3° |
| C16 | C12 | C13 | N15 | 8.0° | 37.1° |
| C16 | C12 | C13 | H19 | 119.7° | 118.1° |
| C16 | C12 | C13 | H20 | 119.7° | 118.1° |
| C16 | C12 | C13 | H13 | 111.1° | 81.8° |
| C16 | C12 | C13 | H14 | 127.2° | 155.9° |
| C12 | C16 | C14 | H15 | 129.6° | 97.1° |
| C12 | C16 | C14 | H16 | 108.3° | 141.8° |
| C12 | C16 | H17 | H18 | 120.3° | 123.2° |
| C16 | C12 | H19 | H20 | 121.0° | 123.9° |
| C14 | N15 | C13 | C12 | 1.4° | 24.1° |
| C14 | N15 | C13 | H13 | 117.8° | 94.8° |
| C14 | N15 | C13 | H14 | 120.5° | 142.9° |
| N15 | C14 | H15 | H16 | 123.0° | 121.1° |
| N15 | C14 | C16 | H17 | 130.5° | 140.7° |
| N15 | C14 | C16 | H18 | 109.3° | 96.1° |
| N15 | C13 | C12 | H13 | 119.2° | 118.9° |
| N15 | C13 | C12 | H14 | 119.2° | 118.8° |
| N15 | C13 | H13 | H14 | 122.4° | 122.3° |
| C13 | N15 | C14 | H15 | 124.8° | 120.4° |
| C13 | N15 | C14 | H16 | 113.2° | 118.5° |
| N15 | C13 | C12 | H19 | 111.6° | 155.2° |
| N15 | C13 | C12 | H20 | 127.7° | 81.0° |
| C12 | C13 | H13 | H14 | 122.4° | 122.3° |
| C13 | C12 | C16 | H17 | 131.9° | 154.1° |
| C13 | C12 | C16 | H18 | 107.9° | 82.7° |
| C13 | C12 | H19 | H20 | 121.0° | 123.9° |
| C18 | N19 | C22 | H4 | 180.0° | 180.0° |
| C18 | N19 | C22 | O21 | 1.4° | 0.0° |
| C18 | N19 | C22 | C20 | 179.9° | 179.7° |
| N19 | C18 | H5 | H6 | 117.7° | 120.0° |
| N19 | C18 | C17 | H7 | 170.2° | 51.2° |
| N19 | C22 | O21 | C20 | 178.4° | 179.7° |
| N19 | C22 | C20 | H1 | 178.6° | 89.7° |
| N19 | C22 | C20 | H2 | 58.6° | 30.3° |
| N19 | C22 | C20 | H3 | 61.5° | 150.3° |
| C22 | N19 | C18 | H5 | 129.4° | 60.0° |
| C22 | N19 | C18 | H6 | 10.9° | 60.0° |
| O21 | C22 | C20 | H1 | 0.0° | 90.0° |
| O21 | C22 | C20 | H2 | 120.0° | 150.0° |
| O21 | C22 | C20 | H3 | 120.0° | 30.0° |
| O21 | C22 | N19 | H4 | 178.6° | 180.0° |
| C22 | C20 | H1 | H2 | 120.0° | 120.0° |
| C22 | C20 | H1 | H3 | 120.0° | 120.0° |
| C22 | C20 | H2 | H3 | 120.0° | 119.9° |
| C20 | C22 | N19 | H4 | 0.1° | 0.3° |
| H1 | C20 | H2 | H3 | 120.0° | 120.1° |
| H4 | N19 | C18 | H5 | 50.6° | 120.0° |
| H4 | N19 | C18 | H6 | 169.1° | 120.0° |
| H5 | C18 | C17 | H7 | 69.1° | 171.2° |
| H6 | C18 | C17 | H7 | 49.4° | 68.8° |
| H7 | C17 | C9 | H8 | 119.1° | 147.9° |
| H7 | C17 | C9 | H9 | 3.0° | 24.3° |
| H10 | C2 | C1 | H12 | 0.9° | 0.0° |
| H13 | C13 | C12 | H19 | 129.2° | 36.3° |
| H13 | C13 | C12 | H20 | 8.5° | 160.1° |
| H14 | C13 | C12 | H19 | 7.6° | 86.0° |
| H14 | C13 | C12 | H20 | 113.1° | 37.8° |
| H15 | C14 | C16 | H17 | 110.5° | 21.2° |
| H15 | C14 | C16 | H18 | 9.7° | 144.5° |
| H16 | C14 | C16 | H17 | 11.6° | 99.8° |
| H16 | C14 | C16 | H18 | 131.8° | 23.4° |
| H17 | C16 | C12 | H19 | 12.3° | 87.8° |
| H17 | C16 | C12 | H20 | 108.4° | 36.0° |
| H18 | C16 | C12 | H19 | 132.5° | 35.3° |
| H18 | C16 | C12 | H20 | 11.8° | 159.2° |
