7XS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C8 | N1 | sing | 1.31Å | 1.33Å | Aromatic |
| N2 | C9 | sing | 1.33Å | 1.34Å | Aromatic |
| N1 | C7 | doub | 1.33Å | 1.34Å | Aromatic |
| C12 | N3 | sing | 1.48Å | 1.47Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C9 | N3 | sing | 1.38Å | 1.36Å | |
| C9 | C6 | doub | 1.41Å | 1.43Å | Aromatic |
| C7 | C6 | sing | 1.41Å | 1.40Å | Aromatic |
| C7 | N4 | sing | 1.36Å | 1.35Å | Aromatic |
| C20 | N4 | sing | 1.46Å | 1.46Å | |
| N3 | C10 | sing | 1.47Å | 1.47Å | |
| C6 | C5 | sing | 1.41Å | 1.44Å | Aromatic |
| N4 | N5 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | O1 | sing | 1.43Å | 1.46Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| O1 | C13 | sing | 1.36Å | 1.38Å | |
| C18 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N5 | doub | 1.30Å | 1.30Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| C17 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C2 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | O2 | sing | 1.36Å | 1.37Å | |
| O2 | C19 | sing | 1.43Å | 1.43Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H25 | sing | 1.09Å | 1.10Å | |
| C20 | H24 | sing | 1.09Å | 1.10Å | |
| C20 | H23 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C8 | N1 | 129.2° | 122.7° |
| C8 | N2 | C9 | 114.3° | 121.2° |
| N2 | C8 | H10 | 115.4° | 118.7° |
| C8 | N1 | C7 | 113.4° | 120.7° |
| N1 | C8 | H10 | 115.4° | 118.7° |
| N2 | C9 | N3 | 111.2° | 120.8° |
| N2 | C9 | C6 | 125.1° | 118.4° |
| N1 | C7 | C6 | 126.9° | 118.8° |
| N1 | C7 | N4 | 125.8° | 134.6° |
| N3 | C12 | C11 | 87.5° | 87.9° |
| C12 | N3 | C9 | 125.6° | 111.0° |
| C12 | N3 | C10 | 94.4° | 87.8° |
| N3 | C12 | H15 | 114.6° | 113.4° |
| N3 | C12 | H14 | 114.6° | 113.4° |
| C12 | C11 | O1 | 109.0° | 114.2° |
| C12 | C11 | C10 | 89.6° | 83.6° |
| C12 | C11 | H13 | 115.5° | 114.4° |
| C11 | C12 | H15 | 114.7° | 113.5° |
| C11 | C12 | H14 | 114.6° | 113.5° |
| N3 | C9 | C6 | 123.8° | 120.8° |
| C9 | N3 | C10 | 134.7° | 111.0° |
| C9 | C6 | C7 | 111.1° | 118.3° |
| C9 | C6 | C5 | 144.2° | 134.7° |
| C6 | C7 | N4 | 107.2° | 106.6° |
| C7 | C6 | C5 | 104.6° | 107.0° |
| C7 | N4 | C20 | 126.1° | 125.9° |
| C7 | N4 | N5 | 110.4° | 108.2° |
| C20 | N4 | N5 | 123.4° | 125.9° |
| N4 | C20 | H25 | 109.5° | 109.5° |
| N4 | C20 | H24 | 109.5° | 109.5° |
| N4 | C20 | H23 | 109.5° | 109.5° |
| N3 | C10 | C11 | 87.7° | 87.9° |
| N3 | C10 | H12 | 114.6° | 113.5° |
| N3 | C10 | H11 | 114.6° | 113.5° |
| C6 | C5 | N5 | 110.5° | 108.4° |
| C6 | C5 | C4 | 128.0° | 125.8° |
| N4 | N5 | C5 | 107.2° | 109.7° |
| O1 | C11 | C10 | 107.0° | 114.1° |
| C11 | O1 | C13 | 121.8° | 117.0° |
| O1 | C11 | H13 | 116.9° | 113.2° |
| C11 | C10 | H12 | 114.6° | 113.5° |
| C11 | C10 | H11 | 114.6° | 113.6° |
| C10 | C11 | H13 | 115.5° | 114.2° |
| O1 | C13 | C18 | 114.3° | 120.0° |
| O1 | C13 | C14 | 125.4° | 120.0° |
| C13 | C18 | C17 | 119.9° | 120.0° |
| C18 | C13 | C14 | 120.2° | 120.0° |
| C13 | C18 | H19 | 120.1° | 120.0° |
| C18 | C17 | C16 | 119.9° | 120.0° |
| C17 | C18 | H19 | 120.1° | 120.0° |
| C18 | C17 | H18 | 120.0° | 120.0° |
| C13 | C14 | C15 | 119.9° | 120.0° |
| C13 | C14 | H16 | 120.0° | 120.0° |
| N5 | C5 | C4 | 121.2° | 125.8° |
| C5 | C4 | C2 | 115.1° | 109.5° |
| C5 | C4 | H8 | 108.0° | 109.5° |
| C5 | C4 | H9 | 108.0° | 109.5° |
| C17 | C16 | C15 | 120.1° | 120.0° |
| C17 | C16 | O2 | 113.7° | 120.0° |
| C16 | C17 | H18 | 120.1° | 120.0° |
| C4 | C2 | C1 | 111.0° | 109.5° |
| C4 | C2 | C3 | 111.0° | 109.5° |
| C2 | C4 | H8 | 108.0° | 109.5° |
| C2 | C4 | H9 | 108.0° | 109.5° |
| C4 | C2 | H4 | 108.2° | 109.5° |
| C14 | C15 | C16 | 119.9° | 120.0° |
| C15 | C14 | H16 | 120.0° | 120.1° |
| C14 | C15 | H17 | 120.1° | 120.0° |
| C1 | C2 | C3 | 109.7° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 108.4° | 109.5° |
| C3 | C2 | H4 | 108.5° | 109.4° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.4° |
| C2 | C3 | H5 | 109.4° | 109.4° |
| C15 | C16 | O2 | 126.2° | 120.0° |
| C16 | C15 | H17 | 120.1° | 120.0° |
| C16 | O2 | C19 | 118.7° | 117.0° |
| O2 | C19 | H21 | 109.5° | 109.5° |
| O2 | C19 | H20 | 109.4° | 109.5° |
| O2 | C19 | H22 | 109.4° | 109.5° |
| H8 | C4 | H9 | 109.5° | 109.5° |
| H25 | C20 | H24 | 109.5° | 109.5° |
| H25 | C20 | H23 | 109.4° | 109.4° |
| H24 | C20 | H23 | 109.5° | 109.4° |
| H21 | C19 | H20 | 109.5° | 109.4° |
| H21 | C19 | H22 | 109.5° | 109.4° |
| H20 | C19 | H22 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H7 | C3 | H6 | 109.5° | 109.5° |
| H7 | C3 | H5 | 109.5° | 109.5° |
| H6 | C3 | H5 | 109.5° | 109.5° |
| H12 | C10 | H11 | 109.5° | 112.7° |
| H15 | C12 | H14 | 109.5° | 112.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C8 | N1 | H10 | 180.0° | 179.9° |
| N2 | C8 | N1 | C7 | 2.8° | 0.1° |
| C8 | N2 | C9 | N3 | 178.4° | 179.9° |
| C8 | N2 | C9 | C6 | 1.1° | 0.1° |
| N1 | C8 | N2 | C9 | 1.7° | 0.0° |
| C8 | N1 | C7 | C6 | 1.2° | 0.1° |
| C8 | N1 | C7 | N4 | 174.7° | 179.9° |
| N2 | C9 | N3 | C12 | 9.3° | 83.0° |
| N2 | C9 | N3 | C6 | 179.5° | 179.9° |
| N2 | C9 | C6 | C7 | 2.3° | 0.1° |
| N2 | C9 | N3 | C10 | 156.6° | 13.0° |
| N2 | C9 | C6 | C5 | 173.1° | 179.9° |
| C9 | N2 | C8 | H10 | 178.3° | 179.9° |
| N1 | C7 | C6 | C9 | 1.0° | 0.0° |
| N1 | C7 | C6 | N4 | 176.5° | 179.9° |
| N1 | C7 | N4 | C20 | 0.2° | 0.0° |
| N1 | C7 | C6 | C5 | 176.1° | 180.0° |
| N1 | C7 | N4 | N5 | 177.2° | 180.0° |
| C7 | N1 | C8 | H10 | 177.2° | 180.0° |
| N3 | C12 | C11 | H15 | 116.1° | 114.7° |
| N3 | C12 | C11 | H14 | 116.1° | 114.7° |
| C12 | N3 | C9 | C10 | 147.3° | 95.9° |
| C12 | N3 | C9 | C6 | 170.2° | 97.2° |
| N3 | C12 | C11 | O1 | 114.4° | 139.6° |
| N3 | C12 | C11 | C10 | 6.5° | 26.0° |
| C12 | N3 | C10 | H12 | 122.9° | 141.8° |
| C12 | N3 | C10 | H11 | 109.3° | 87.9° |
| N3 | C12 | C11 | H13 | 111.7° | 87.6° |
| N3 | C12 | H15 | H14 | 130.4° | 130.8° |
| C11 | C12 | N3 | C9 | 164.2° | 138.7° |
| C12 | C11 | O1 | C10 | 95.6° | 93.9° |
| C12 | C11 | O1 | H13 | 133.2° | 133.3° |
| C12 | C11 | C10 | H13 | 118.3° | 113.9° |
| C12 | C11 | O1 | C13 | 175.4° | 109.4° |
| C12 | C11 | C10 | H12 | 122.6° | 140.8° |
| C12 | C11 | C10 | H11 | 109.6° | 88.7° |
| C11 | C12 | H15 | H14 | 130.4° | 130.9° |
| N3 | C9 | C6 | C7 | 177.1° | 180.0° |
| N3 | C9 | C6 | C5 | 7.5° | 0.1° |
| C9 | N3 | C10 | C11 | 160.7° | 138.6° |
| C9 | N3 | C10 | H12 | 83.2° | 106.6° |
| C9 | N3 | C10 | H11 | 44.6° | 23.8° |
| C9 | N3 | C12 | H15 | 48.1° | 23.9° |
| C9 | N3 | C12 | H14 | 79.8° | 106.5° |
| C9 | C6 | C7 | C5 | 177.2° | 180.0° |
| C9 | C6 | C7 | N4 | 177.6° | 180.0° |
| C6 | C9 | N3 | C10 | 22.8° | 166.9° |
| C9 | C6 | C5 | N5 | 176.8° | 180.0° |
| C9 | C6 | C5 | C4 | 2.9° | 0.0° |
| C6 | C7 | N4 | C20 | 176.8° | 180.0° |
| C6 | C7 | N4 | N5 | 0.6° | 0.1° |
| C7 | C6 | C5 | N5 | 1.3° | 0.0° |
| C7 | C6 | C5 | C4 | 172.6° | 180.0° |
| C7 | N4 | C20 | N5 | 177.1° | 179.9° |
| N4 | C7 | C6 | C5 | 0.4° | 0.0° |
| C7 | N4 | N5 | C5 | 1.4° | 0.1° |
| C7 | N4 | C20 | H25 | 177.1° | 90.0° |
| C7 | N4 | C20 | H24 | 57.1° | 149.9° |
| C7 | N4 | C20 | H23 | 62.9° | 30.0° |
| C20 | N4 | N5 | C5 | 176.0° | 180.0° |
| N4 | C20 | H25 | H24 | 120.0° | 120.1° |
| N4 | C20 | H25 | H23 | 120.0° | 120.0° |
| N4 | C20 | H24 | H23 | 120.0° | 120.0° |
| N3 | C10 | C11 | O1 | 116.3° | 139.7° |
| N3 | C10 | C11 | H12 | 116.1° | 114.8° |
| N3 | C10 | C11 | H11 | 116.1° | 114.8° |
| N3 | C10 | H12 | H11 | 130.4° | 130.7° |
| N3 | C10 | C11 | H13 | 111.7° | 87.9° |
| C10 | N3 | C12 | H15 | 109.3° | 87.7° |
| C10 | N3 | C12 | H14 | 122.9° | 141.8° |
| C6 | C5 | N5 | N4 | 1.7° | 0.1° |
| C6 | C5 | N5 | C4 | 174.4° | 180.0° |
| C6 | C5 | C4 | C2 | 67.4° | 97.0° |
| C6 | C5 | C4 | H8 | 171.7° | 143.0° |
| C6 | C5 | C4 | H9 | 53.4° | 23.0° |
| N4 | N5 | C5 | C4 | 172.8° | 180.0° |
| N5 | N4 | C20 | H25 | 0.0° | 90.1° |
| N5 | N4 | C20 | H24 | 120.0° | 30.0° |
| N5 | N4 | C20 | H23 | 120.0° | 150.0° |
| O1 | C11 | C10 | H13 | 132.0° | 132.4° |
| C11 | O1 | C13 | C18 | 156.5° | 176.2° |
| C11 | O1 | C13 | C14 | 27.5° | 3.6° |
| O1 | C11 | C10 | H12 | 127.6° | 105.5° |
| O1 | C11 | C10 | H11 | 0.2° | 24.9° |
| O1 | C11 | C12 | H15 | 1.7° | 24.9° |
| O1 | C11 | C12 | H14 | 129.6° | 105.6° |
| C10 | C11 | O1 | C13 | 79.9° | 156.8° |
| C11 | C10 | H12 | H11 | 130.4° | 130.9° |
| C10 | C11 | C12 | H15 | 109.5° | 88.7° |
| C10 | C11 | C12 | H14 | 122.6° | 140.8° |
| O1 | C13 | C18 | C14 | 176.3° | 179.8° |
| O1 | C13 | C18 | C17 | 174.9° | 179.7° |
| O1 | C13 | C14 | C15 | 173.0° | 179.7° |
| O1 | C13 | C18 | H19 | 5.1° | 0.2° |
| C13 | O1 | C11 | H13 | 51.4° | 23.9° |
| O1 | C13 | C14 | H16 | 7.0° | 0.3° |
| C13 | C18 | C17 | H19 | 180.0° | 180.0° |
| C13 | C18 | C17 | C16 | 1.4° | 0.0° |
| C18 | C13 | C14 | C15 | 2.8° | 0.0° |
| C18 | C13 | C14 | H16 | 177.2° | 180.0° |
| C13 | C18 | C17 | H18 | 178.6° | 179.9° |
| C17 | C18 | C13 | C14 | 1.4° | 0.0° |
| C18 | C17 | C16 | H18 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 2.8° | 0.1° |
| C18 | C17 | C16 | O2 | 175.5° | 179.9° |
| C13 | C14 | C15 | H16 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 1.4° | 0.0° |
| C14 | C13 | C18 | H19 | 178.7° | 180.0° |
| C13 | C14 | C15 | H17 | 178.6° | 180.0° |
| N5 | C5 | C4 | C2 | 105.9° | 83.0° |
| N5 | C5 | C4 | H8 | 14.9° | 37.0° |
| N5 | C5 | C4 | H9 | 133.3° | 157.0° |
| C5 | C4 | C2 | H8 | 120.8° | 120.0° |
| C5 | C4 | C2 | H9 | 120.8° | 120.0° |
| C5 | C4 | C2 | C1 | 63.5° | 63.7° |
| C5 | C4 | C2 | C3 | 174.3° | 176.2° |
| C5 | C4 | H8 | H9 | 117.4° | 120.0° |
| C5 | C4 | C2 | H4 | 55.4° | 56.3° |
| C17 | C16 | C15 | C14 | 1.4° | 0.1° |
| C17 | C16 | C15 | O2 | 178.0° | 179.9° |
| C17 | C16 | O2 | C19 | 179.0° | 0.1° |
| C16 | C17 | C18 | H19 | 178.6° | 180.0° |
| C17 | C16 | C15 | H17 | 178.7° | 180.0° |
| C4 | C2 | C1 | C3 | 123.0° | 120.0° |
| C4 | C2 | C1 | H4 | 118.8° | 120.0° |
| C4 | C2 | C3 | H4 | 118.8° | 120.0° |
| C2 | C4 | H8 | H9 | 117.4° | 120.0° |
| C4 | C2 | C1 | H2 | 180.0° | 60.0° |
| C4 | C2 | C1 | H1 | 60.0° | 180.0° |
| C4 | C2 | C1 | H3 | 60.0° | 60.0° |
| C4 | C2 | C3 | H7 | 180.0° | 60.0° |
| C4 | C2 | C3 | H6 | 60.0° | 180.0° |
| C4 | C2 | C3 | H5 | 60.0° | 60.0° |
| C14 | C15 | C16 | H17 | 180.0° | 180.0° |
| C14 | C15 | C16 | O2 | 176.6° | 180.0° |
| C1 | C2 | C3 | H4 | 118.3° | 120.0° |
| C1 | C2 | C4 | H8 | 57.3° | 176.3° |
| C1 | C2 | C4 | H9 | 175.7° | 56.3° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H7 | 57.0° | 180.0° |
| C1 | C2 | C3 | H6 | 63.0° | 60.0° |
| C1 | C2 | C3 | H5 | 177.0° | 60.0° |
| C3 | C2 | C4 | H8 | 64.9° | 56.2° |
| C3 | C2 | C4 | H9 | 53.5° | 63.8° |
| C3 | C2 | C1 | H2 | 57.0° | 60.0° |
| C3 | C2 | C1 | H1 | 177.0° | 60.0° |
| C3 | C2 | C1 | H3 | 63.0° | 180.0° |
| C2 | C3 | H7 | H6 | 120.0° | 119.9° |
| C2 | C3 | H7 | H5 | 120.0° | 120.0° |
| C2 | C3 | H6 | H5 | 120.0° | 119.9° |
| C15 | C16 | O2 | C19 | 0.9° | 180.0° |
| C16 | C15 | C14 | H16 | 178.6° | 180.0° |
| C15 | C16 | C17 | H18 | 177.2° | 180.0° |
| C16 | O2 | C19 | H21 | 180.0° | 59.9° |
| C16 | O2 | C19 | H20 | 60.0° | 60.0° |
| C16 | O2 | C19 | H22 | 60.0° | 179.9° |
| O2 | C16 | C15 | H17 | 3.3° | 0.1° |
| O2 | C16 | C17 | H18 | 4.5° | 0.1° |
| O2 | C19 | H21 | H20 | 120.0° | 120.0° |
| O2 | C19 | H21 | H22 | 120.0° | 120.0° |
| O2 | C19 | H20 | H22 | 119.9° | 120.0° |
| H8 | C4 | C2 | H4 | 176.2° | 63.7° |
| H9 | C4 | C2 | H4 | 65.4° | 176.3° |
| H25 | C20 | H24 | H23 | 120.0° | 120.0° |
| H19 | C18 | C17 | H18 | 1.4° | 0.0° |
| H21 | C19 | H20 | H22 | 120.0° | 119.9° |
| H2 | C1 | H1 | H3 | 120.0° | 120.0° |
| H2 | C1 | C2 | H4 | 61.2° | 180.0° |
| H1 | C1 | C2 | H4 | 58.8° | 60.0° |
| H3 | C1 | C2 | H4 | 178.8° | 60.0° |
| H4 | C2 | C3 | H7 | 61.2° | 60.0° |
| H4 | C2 | C3 | H6 | 178.8° | 60.0° |
| H4 | C2 | C3 | H5 | 58.8° | 180.0° |
| H7 | C3 | H6 | H5 | 120.0° | 120.1° |
| H12 | C10 | C11 | H13 | 4.3° | 26.9° |
| H11 | C10 | C11 | H13 | 132.2° | 157.4° |
| H13 | C11 | C12 | H15 | 132.2° | 157.6° |
| H13 | C11 | C12 | H14 | 4.3° | 27.1° |
| H16 | C14 | C15 | H17 | 1.4° | 0.0° |
