7YS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F24 | C21 | sing | 1.39Å | 1.34Å | |
| CL25 | C20 | sing | 1.68Å | 1.75Å | |
| C21 | C20 | doub | 1.38Å | 1.43Å | Aromatic |
| C21 | C22 | sing | 1.40Å | 1.41Å | Aromatic |
| C20 | C16 | sing | 1.35Å | 1.45Å | Aromatic |
| C22 | C23 | doub | 1.35Å | 1.40Å | Aromatic |
| C19 | C17 | sing | 1.50Å | 1.54Å | |
| C16 | C17 | sing | 1.60Å | 1.54Å | |
| C16 | C15 | doub | 1.35Å | 1.45Å | Aromatic |
| C23 | C15 | sing | 1.45Å | 1.43Å | Aromatic |
| C17 | O18 | sing | 1.45Å | 1.44Å | |
| O18 | C1 | sing | 1.36Å | 1.39Å | |
| C15 | C14 | sing | 1.45Å | 1.49Å | |
| N32 | C2 | sing | 1.37Å | 1.41Å | |
| O26 | C14 | doub | 1.22Å | 1.25Å | |
| C1 | C2 | doub | 1.49Å | 1.41Å | Aromatic |
| C1 | N6 | sing | 1.29Å | 1.39Å | Aromatic |
| C2 | N3 | sing | 1.26Å | 1.37Å | Aromatic |
| C14 | N13 | sing | 1.38Å | 1.42Å | |
| N6 | C5 | doub | 1.27Å | 1.37Å | Aromatic |
| N3 | C4 | doub | 1.32Å | 1.37Å | Aromatic |
| N13 | C12 | sing | 1.46Å | 1.52Å | |
| N13 | C27 | sing | 1.46Å | 1.48Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C5 | C4 | sing | 1.45Å | 1.41Å | Aromatic |
| C5 | C7 | sing | 1.48Å | 1.47Å | |
| C11 | C7 | doub | 1.32Å | 1.41Å | Aromatic |
| C11 | N10 | sing | 1.32Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.42Å | 1.45Å | Aromatic |
| O30 | C29 | sing | 1.43Å | 1.43Å | |
| N10 | C28 | sing | 1.48Å | 1.46Å | |
| N10 | N9 | sing | 1.41Å | 1.34Å | Aromatic |
| C8 | N9 | doub | 1.34Å | 1.33Å | Aromatic |
| C8 | C31 | sing | 1.47Å | 1.49Å | |
| C28 | C29 | sing | 1.53Å | 1.54Å | |
| C4 | H1 | sing | 1.10Å | 1.08Å | |
| C17 | H2 | sing | 1.10Å | 1.10Å | |
| C22 | H3 | sing | 1.06Å | 1.08Å | |
| C28 | H4 | sing | 1.09Å | 1.10Å | |
| C28 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.06Å | 1.10Å | |
| C12 | H7 | sing | 1.12Å | 1.10Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C19 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.08Å | 1.08Å | |
| C27 | H12 | sing | 1.09Å | 1.10Å | |
| C27 | H13 | sing | 1.09Å | 1.10Å | |
| C27 | H14 | sing | 1.09Å | 1.10Å | |
| C29 | H15 | sing | 1.09Å | 1.10Å | |
| C29 | H16 | sing | 1.09Å | 1.10Å | |
| O30 | H17 | sing | 0.97Å | 0.95Å | |
| C31 | H18 | sing | 1.09Å | 1.10Å | |
| C31 | H19 | sing | 1.09Å | 1.10Å | |
| C31 | H20 | sing | 1.09Å | 1.10Å | |
| N32 | H21 | sing | 0.97Å | 1.00Å | |
| N32 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F24 | C21 | C20 | 120.6° | 119.7° |
| F24 | C21 | C22 | 117.8° | 120.5° |
| CL25 | C20 | C21 | 116.2° | 118.8° |
| CL25 | C20 | C16 | 123.7° | 123.4° |
| C20 | C21 | C22 | 121.6° | 119.8° |
| C21 | C20 | C16 | 120.1° | 117.8° |
| C21 | C22 | C23 | 119.9° | 122.5° |
| C21 | C22 | H3 | 120.0° | 118.8° |
| C20 | C16 | C17 | 123.8° | 113.3° |
| C20 | C16 | C15 | 116.7° | 124.2° |
| C22 | C23 | C15 | 119.8° | 116.7° |
| C23 | C22 | H3 | 120.0° | 118.6° |
| C22 | C23 | H11 | 120.1° | 124.9° |
| C19 | C17 | C16 | 112.0° | 105.9° |
| C19 | C17 | O18 | 108.5° | 111.9° |
| C19 | C17 | H2 | 108.2° | 111.1° |
| C17 | C19 | H8 | 109.5° | 109.4° |
| C17 | C19 | H9 | 109.5° | 109.5° |
| C17 | C19 | H10 | 109.5° | 109.4° |
| C17 | C16 | C15 | 119.5° | 121.9° |
| C16 | C17 | O18 | 110.6° | 111.4° |
| C16 | C17 | H2 | 108.1° | 106.5° |
| C16 | C15 | C23 | 121.9° | 118.4° |
| C16 | C15 | C14 | 121.8° | 128.4° |
| C23 | C15 | C14 | 116.3° | 112.7° |
| C15 | C23 | H11 | 120.1° | 118.3° |
| C17 | O18 | C1 | 117.9° | 115.7° |
| O18 | C17 | H2 | 109.5° | 109.9° |
| O18 | C1 | C2 | 116.6° | 117.9° |
| O18 | C1 | N6 | 121.7° | 124.4° |
| C15 | C14 | O26 | 115.1° | 116.5° |
| C15 | C14 | N13 | 120.2° | 129.6° |
| N32 | C2 | C1 | 121.1° | 119.9° |
| N32 | C2 | N3 | 119.8° | 120.4° |
| C2 | N32 | H21 | 109.5° | 120.0° |
| C2 | N32 | H22 | 109.5° | 120.0° |
| O26 | C14 | N13 | 124.7° | 113.8° |
| C2 | C1 | N6 | 121.7° | 117.5° |
| C1 | C2 | N3 | 119.0° | 119.6° |
| C1 | N6 | C5 | 118.8° | 124.2° |
| C2 | N3 | C4 | 119.2° | 120.8° |
| C14 | N13 | C12 | 125.8° | 112.8° |
| C14 | N13 | C27 | 115.5° | 125.0° |
| N6 | C5 | C4 | 119.1° | 117.5° |
| N6 | C5 | C7 | 119.1° | 121.5° |
| N3 | C4 | C5 | 122.2° | 120.3° |
| N3 | C4 | H1 | 118.9° | 118.8° |
| C12 | N13 | C27 | 118.7° | 122.2° |
| N13 | C12 | C11 | 113.1° | 118.9° |
| N13 | C12 | H6 | 108.5° | 109.5° |
| N13 | C12 | H7 | 108.6° | 105.7° |
| N13 | C27 | H12 | 109.5° | 109.4° |
| N13 | C27 | H13 | 109.5° | 109.4° |
| N13 | C27 | H14 | 109.4° | 109.4° |
| C12 | C11 | C7 | 132.3° | 130.2° |
| C12 | C11 | N10 | 122.9° | 118.6° |
| C11 | C12 | H6 | 108.6° | 110.6° |
| C11 | C12 | H7 | 108.6° | 106.4° |
| C4 | C5 | C7 | 121.8° | 120.7° |
| C5 | C4 | H1 | 118.9° | 120.5° |
| C5 | C7 | C11 | 124.9° | 128.4° |
| C5 | C7 | C8 | 131.0° | 126.3° |
| C7 | C11 | N10 | 104.8° | 111.2° |
| C11 | C7 | C8 | 104.1° | 105.1° |
| C11 | N10 | C28 | 129.0° | 131.1° |
| C11 | N10 | N9 | 114.3° | 108.2° |
| C7 | C8 | N9 | 111.9° | 108.9° |
| C7 | C8 | C31 | 130.6° | 127.2° |
| O30 | C29 | C28 | 109.6° | 109.5° |
| O30 | C29 | H15 | 109.4° | 109.5° |
| O30 | C29 | H16 | 109.4° | 109.4° |
| C29 | O30 | H17 | 109.5° | 114.0° |
| C28 | N10 | N9 | 116.7° | 120.6° |
| N10 | C28 | C29 | 109.8° | 109.5° |
| N10 | C28 | H4 | 109.4° | 109.5° |
| N10 | C28 | H5 | 109.4° | 109.4° |
| N10 | N9 | C8 | 104.9° | 105.4° |
| N9 | C8 | C31 | 117.5° | 123.6° |
| C8 | C31 | H18 | 109.5° | 109.5° |
| C8 | C31 | H19 | 109.5° | 109.5° |
| C8 | C31 | H20 | 109.5° | 109.5° |
| C29 | C28 | H4 | 109.4° | 109.5° |
| C29 | C28 | H5 | 109.4° | 109.5° |
| C28 | C29 | H15 | 109.4° | 109.5° |
| C28 | C29 | H16 | 109.5° | 109.5° |
| H4 | C28 | H5 | 109.5° | 109.5° |
| H6 | C12 | H7 | 109.5° | 104.6° |
| H8 | C19 | H9 | 109.5° | 109.5° |
| H8 | C19 | H10 | 109.5° | 109.5° |
| H9 | C19 | H10 | 109.5° | 109.5° |
| H12 | C27 | H13 | 109.5° | 109.5° |
| H12 | C27 | H14 | 109.5° | 109.5° |
| H13 | C27 | H14 | 109.5° | 109.5° |
| H15 | C29 | H16 | 109.5° | 109.5° |
| H18 | C31 | H19 | 109.4° | 109.5° |
| H18 | C31 | H20 | 109.5° | 109.4° |
| H19 | C31 | H20 | 109.5° | 109.5° |
| H21 | N32 | H22 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F24 | C21 | C20 | CL25 | 0.1° | 1.4° |
| F24 | C21 | C20 | C22 | 179.8° | 178.0° |
| F24 | C21 | C20 | C16 | 179.9° | 179.3° |
| F24 | C21 | C22 | C23 | 179.8° | 179.9° |
| F24 | C21 | C22 | H3 | 0.2° | 4.4° |
| CL25 | C20 | C21 | C16 | 180.0° | 179.3° |
| CL25 | C20 | C21 | C22 | 179.9° | 179.4° |
| CL25 | C20 | C16 | C17 | 0.3° | 4.3° |
| CL25 | C20 | C16 | C15 | 179.9° | 176.3° |
| C20 | C21 | C22 | C23 | 0.0° | 2.1° |
| C21 | C20 | C16 | C17 | 179.7° | 176.4° |
| C21 | C20 | C16 | C15 | 0.1° | 4.4° |
| C20 | C21 | C22 | H3 | 180.0° | 177.6° |
| C22 | C21 | C20 | C16 | 0.1° | 1.3° |
| C21 | C22 | C23 | H3 | 180.0° | 175.5° |
| C21 | C22 | C23 | C15 | 0.1° | 5.3° |
| C21 | C22 | C23 | H11 | 179.9° | 179.7° |
| C20 | C16 | C17 | C19 | 73.3° | 103.8° |
| C20 | C16 | C17 | C15 | 179.8° | 172.2° |
| C20 | C16 | C15 | C23 | 0.0° | 7.7° |
| C20 | C16 | C17 | O18 | 47.9° | 134.3° |
| C20 | C16 | C15 | C14 | 180.0° | 179.1° |
| C20 | C16 | C17 | H2 | 167.7° | 14.5° |
| C22 | C23 | C15 | C16 | 0.1° | 7.8° |
| C22 | C23 | C15 | H11 | 180.0° | 175.4° |
| C22 | C23 | C15 | C14 | 179.9° | 179.5° |
| C19 | C17 | C16 | O18 | 121.1° | 121.9° |
| C19 | C17 | C16 | H2 | 119.0° | 118.3° |
| C19 | C17 | C16 | C15 | 106.9° | 84.0° |
| C19 | C17 | O18 | H2 | 117.8° | 123.9° |
| C19 | C17 | O18 | C1 | 154.7° | 7.1° |
| C17 | C19 | H8 | H9 | 120.0° | 120.0° |
| C17 | C19 | H8 | H10 | 120.0° | 120.0° |
| C17 | C19 | H9 | H10 | 120.0° | 120.0° |
| C17 | C16 | C15 | C23 | 179.8° | 179.0° |
| C16 | C17 | O18 | H2 | 119.0° | 117.7° |
| C16 | C17 | O18 | C1 | 82.1° | 111.2° |
| C17 | C16 | C15 | C14 | 0.2° | 9.5° |
| C16 | C17 | C19 | H8 | 180.0° | 178.4° |
| C16 | C17 | C19 | H9 | 60.0° | 58.4° |
| C16 | C17 | C19 | H10 | 60.0° | 61.6° |
| C16 | C15 | C23 | C14 | 180.0° | 172.7° |
| C15 | C16 | C17 | O18 | 131.9° | 37.9° |
| C16 | C15 | C14 | O26 | 74.8° | 88.4° |
| C16 | C15 | C14 | N13 | 105.2° | 92.8° |
| C15 | C16 | C17 | H2 | 12.1° | 157.7° |
| C16 | C15 | C23 | H11 | 179.9° | 176.8° |
| C23 | C15 | C14 | O26 | 105.2° | 99.7° |
| C23 | C15 | C14 | N13 | 74.8° | 79.1° |
| C15 | C23 | C22 | H3 | 179.9° | 179.2° |
| C17 | O18 | C1 | C2 | 178.9° | 87.2° |
| C17 | O18 | C1 | N6 | 0.7° | 98.3° |
| O18 | C17 | C19 | H8 | 57.6° | 60.0° |
| O18 | C17 | C19 | H9 | 177.6° | 180.0° |
| O18 | C17 | C19 | H10 | 62.4° | 60.0° |
| O18 | C1 | C2 | N32 | 0.1° | 1.2° |
| O18 | C1 | C2 | N6 | 179.6° | 174.8° |
| O18 | C1 | C2 | N3 | 179.9° | 175.8° |
| O18 | C1 | N6 | C5 | 179.6° | 179.3° |
| C1 | O18 | C17 | H2 | 36.8° | 131.0° |
| C15 | C14 | O26 | N13 | 180.0° | 179.0° |
| C15 | C14 | N13 | C12 | 0.3° | 147.4° |
| C15 | C14 | N13 | C27 | 179.7° | 35.2° |
| C14 | C15 | C23 | H11 | 0.1° | 4.1° |
| N32 | C2 | C1 | N3 | 179.8° | 177.0° |
| N32 | C2 | C1 | N6 | 179.5° | 176.1° |
| N32 | C2 | N3 | C4 | 179.5° | 178.2° |
| C2 | N32 | H21 | H22 | 120.0° | 180.0° |
| O26 | C14 | N13 | C12 | 179.7° | 31.4° |
| O26 | C14 | N13 | C27 | 0.3° | 146.0° |
| C2 | C1 | N6 | C5 | 0.1° | 4.9° |
| C1 | C2 | N3 | C4 | 0.3° | 1.2° |
| C1 | C2 | N32 | H21 | 179.8° | 0.1° |
| C1 | C2 | N32 | H22 | 60.2° | 180.0° |
| N6 | C1 | C2 | N3 | 0.3° | 1.0° |
| C1 | N6 | C5 | C4 | 0.1° | 6.1° |
| C1 | N6 | C5 | C7 | 178.8° | 179.7° |
| C2 | N3 | C4 | C5 | 0.2° | 0.1° |
| C2 | N3 | C4 | H1 | 179.9° | 172.7° |
| N3 | C2 | N32 | H21 | 0.0° | 177.0° |
| N3 | C2 | N32 | H22 | 120.0° | 3.0° |
| C14 | N13 | C12 | C27 | 180.0° | 177.5° |
| C14 | N13 | C12 | C11 | 138.7° | 110.0° |
| C14 | N13 | C12 | H6 | 18.1° | 18.5° |
| C14 | N13 | C12 | H7 | 100.7° | 130.7° |
| C14 | N13 | C27 | H12 | 180.0° | 87.2° |
| C14 | N13 | C27 | H13 | 60.0° | 32.8° |
| C14 | N13 | C27 | H14 | 60.0° | 152.8° |
| N6 | C5 | C4 | N3 | 0.0° | 3.6° |
| N6 | C5 | C4 | C7 | 178.9° | 173.6° |
| N6 | C5 | C7 | C11 | 31.2° | 26.8° |
| N6 | C5 | C7 | C8 | 149.4° | 146.5° |
| N6 | C5 | C4 | H1 | 179.9° | 176.1° |
| N3 | C4 | C5 | H1 | 180.0° | 172.5° |
| N3 | C4 | C5 | C7 | 178.8° | 177.2° |
| N13 | C12 | C11 | H6 | 120.5° | 128.0° |
| N13 | C12 | C11 | H7 | 120.6° | 118.9° |
| N13 | C12 | C11 | C7 | 87.4° | 27.9° |
| N13 | C12 | C11 | N10 | 92.9° | 149.9° |
| N13 | C12 | H6 | H7 | 118.3° | 112.9° |
| C12 | N13 | C27 | H12 | 0.0° | 90.0° |
| C12 | N13 | C27 | H13 | 120.0° | 150.0° |
| C12 | N13 | C27 | H14 | 120.0° | 30.0° |
| C27 | N13 | C12 | C11 | 41.3° | 67.5° |
| C27 | N13 | C12 | H6 | 161.9° | 163.9° |
| C27 | N13 | C12 | H7 | 79.2° | 51.7° |
| N13 | C27 | H12 | H13 | 120.0° | 120.0° |
| N13 | C27 | H12 | H14 | 120.0° | 120.0° |
| N13 | C27 | H13 | H14 | 120.0° | 120.0° |
| C12 | C11 | C7 | C5 | 0.6° | 4.0° |
| C12 | C11 | C7 | N10 | 179.7° | 177.9° |
| C12 | C11 | C7 | C8 | 179.9° | 170.4° |
| C12 | C11 | N10 | C28 | 0.6° | 6.8° |
| C12 | C11 | N10 | N9 | 179.8° | 171.0° |
| C11 | C12 | H6 | H7 | 118.3° | 114.2° |
| C4 | C5 | C7 | C11 | 147.7° | 159.8° |
| C4 | C5 | C7 | C8 | 31.8° | 26.9° |
| C5 | C7 | C11 | C8 | 179.6° | 174.4° |
| C5 | C7 | C11 | N10 | 179.1° | 173.9° |
| C5 | C7 | C8 | N9 | 179.2° | 177.2° |
| C5 | C7 | C8 | C31 | 0.6° | 9.3° |
| C7 | C5 | C4 | H1 | 1.2° | 10.3° |
| C7 | C11 | N10 | C28 | 179.2° | 171.4° |
| C7 | C11 | N10 | N9 | 0.5° | 10.8° |
| C11 | C7 | C8 | N9 | 0.3° | 8.2° |
| C11 | C7 | C8 | C31 | 179.8° | 165.3° |
| C7 | C11 | C12 | H6 | 33.1° | 100.1° |
| C7 | C11 | C12 | H7 | 152.0° | 146.8° |
| N10 | C11 | C7 | C8 | 0.4° | 11.6° |
| C11 | N10 | C28 | N9 | 179.6° | 177.7° |
| C11 | N10 | N9 | C8 | 0.3° | 5.0° |
| C11 | N10 | C28 | C29 | 98.8° | 92.3° |
| C11 | N10 | C28 | H4 | 21.3° | 27.7° |
| C11 | N10 | C28 | H5 | 141.2° | 147.7° |
| N10 | C11 | C12 | H6 | 146.5° | 82.1° |
| N10 | C11 | C12 | H7 | 27.6° | 31.0° |
| C7 | C8 | N9 | N10 | 0.1° | 2.0° |
| C7 | C8 | N9 | C31 | 179.8° | 173.8° |
| C7 | C8 | C31 | H18 | 179.8° | 90.0° |
| C7 | C8 | C31 | H19 | 60.2° | 150.0° |
| C7 | C8 | C31 | H20 | 59.8° | 30.0° |
| O30 | C29 | C28 | N10 | 58.4° | 180.0° |
| O30 | C29 | C28 | H15 | 120.0° | 120.0° |
| O30 | C29 | C28 | H16 | 120.0° | 120.0° |
| O30 | C29 | C28 | H4 | 61.6° | 60.0° |
| O30 | C29 | C28 | H5 | 178.5° | 60.0° |
| O30 | C29 | H15 | H16 | 119.9° | 120.0° |
| C28 | N10 | N9 | C8 | 179.4° | 176.8° |
| N10 | C28 | C29 | H4 | 120.0° | 120.0° |
| N10 | C28 | C29 | H5 | 120.1° | 120.0° |
| N10 | C28 | H4 | H5 | 119.8° | 120.0° |
| N10 | C28 | C29 | H15 | 61.6° | 60.0° |
| N10 | C28 | C29 | H16 | 178.4° | 60.0° |
| N10 | N9 | C8 | C31 | 179.9° | 171.8° |
| N9 | N10 | C28 | C29 | 80.9° | 90.0° |
| N9 | N10 | C28 | H4 | 159.1° | 150.0° |
| N9 | N10 | C28 | H5 | 39.2° | 30.0° |
| N9 | C8 | C31 | H18 | 0.0° | 97.4° |
| N9 | C8 | C31 | H19 | 120.0° | 22.6° |
| N9 | C8 | C31 | H20 | 120.0° | 142.6° |
| C8 | C31 | H18 | H19 | 120.0° | 120.1° |
| C8 | C31 | H18 | H20 | 120.0° | 120.0° |
| C8 | C31 | H19 | H20 | 120.0° | 120.0° |
| C29 | C28 | H4 | H5 | 119.8° | 120.0° |
| C28 | C29 | H15 | H16 | 120.0° | 120.0° |
| C28 | C29 | O30 | H17 | 180.0° | 179.9° |
| H2 | C17 | C19 | H8 | 61.0° | 63.2° |
| H2 | C17 | C19 | H9 | 59.0° | 56.8° |
| H2 | C17 | C19 | H10 | 178.9° | 176.8° |
| H3 | C22 | C23 | H11 | 0.1° | 4.2° |
| H4 | C28 | C29 | H15 | 178.3° | 180.0° |
| H4 | C28 | C29 | H16 | 58.4° | 59.9° |
| H5 | C28 | C29 | H15 | 58.5° | 59.9° |
| H5 | C28 | C29 | H16 | 61.5° | 180.0° |
| H8 | C19 | H9 | H10 | 120.0° | 120.1° |
| H12 | C27 | H13 | H14 | 120.0° | 120.1° |
| H15 | C29 | O30 | H17 | 60.0° | 60.0° |
| H16 | C29 | O30 | H17 | 59.9° | 60.0° |
| H18 | C31 | H19 | H20 | 120.0° | 120.0° |
