XSG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N5 | C1 | sing | 1.39Å | 1.35Å | |
| N | C1 | doub | 1.32Å | 1.35Å | Aromatic |
| N | C2 | sing | 1.33Å | 1.35Å | Aromatic |
| N4 | C2 | sing | 1.37Å | 1.45Å | Aromatic |
| N4 | N3 | sing | 1.40Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.41Å | 1.39Å | Aromatic |
| N3 | N2 | doub | 1.29Å | 1.31Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C | C4 | doub | 1.37Å | 1.39Å | Aromatic |
| C3 | N2 | sing | 1.35Å | 1.43Å | Aromatic |
| C3 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.53Å | |
| C6 | C5 | sing | 1.51Å | 1.53Å | |
| C5 | C12 | sing | 1.53Å | 1.56Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C16 | C15 | sing | 1.54Å | 1.53Å | |
| C16 | C17 | sing | 1.51Å | 1.51Å | |
| C15 | C14 | sing | 1.54Å | 1.57Å | |
| C13 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C14 | sing | 1.47Å | 1.48Å | |
| C17 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C18 | sing | 1.51Å | 1.51Å | |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C16 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| N5 | H14 | sing | 0.97Å | 1.00Å | |
| N5 | H15 | sing | 0.97Å | 1.00Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å | |
| C | H17 | sing | 1.08Å | 1.08Å | |
| C5 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.08Å | 1.08Å | |
| C9 | H20 | sing | 1.08Å | 1.08Å | |
| C8 | H21 | sing | 1.08Å | 1.08Å | |
| C7 | H22 | sing | 1.08Å | 1.08Å | |
| N1 | H23 | sing | 1.01Å | 1.00Å | |
| C14 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N5 | C1 | N | 116.9° | 119.4° |
| N5 | C1 | C | 121.6° | 119.5° |
| C1 | N5 | H14 | 109.5° | 120.0° |
| C1 | N5 | H15 | 109.4° | 120.0° |
| C1 | N | C2 | 116.3° | 121.4° |
| N | C1 | C | 121.5° | 121.1° |
| N | C2 | N4 | 126.7° | 133.7° |
| N | C2 | C3 | 126.1° | 120.4° |
| C2 | N4 | N3 | 105.8° | 106.7° |
| N4 | C2 | C3 | 107.2° | 105.9° |
| C2 | N4 | H16 | 127.1° | 126.7° |
| N4 | N3 | N2 | 111.3° | 109.3° |
| N3 | N4 | H16 | 127.1° | 126.6° |
| C1 | C | C4 | 122.1° | 119.7° |
| C1 | C | H17 | 119.0° | 120.1° |
| C10 | C9 | C8 | 119.8° | 120.0° |
| C9 | C10 | C11 | 120.1° | 120.0° |
| C9 | C10 | H19 | 119.9° | 120.0° |
| C10 | C9 | H20 | 120.1° | 120.0° |
| C9 | C8 | C7 | 120.2° | 120.0° |
| C8 | C9 | H20 | 120.1° | 120.0° |
| C9 | C8 | H21 | 119.9° | 120.1° |
| C10 | C11 | C6 | 120.7° | 120.0° |
| C10 | C11 | H11 | 119.7° | 120.0° |
| C11 | C10 | H19 | 119.9° | 119.9° |
| C2 | C3 | N2 | 106.3° | 107.9° |
| C2 | C3 | C4 | 117.1° | 118.9° |
| N3 | N2 | C3 | 109.3° | 110.2° |
| C8 | C7 | C6 | 120.7° | 120.0° |
| C7 | C8 | H21 | 119.9° | 119.9° |
| C8 | C7 | H22 | 119.6° | 120.1° |
| C11 | C6 | C7 | 118.4° | 120.0° |
| C11 | C6 | C5 | 121.3° | 120.0° |
| C6 | C11 | H11 | 119.6° | 120.0° |
| C | C4 | C3 | 116.9° | 118.4° |
| C | C4 | C5 | 120.5° | 120.7° |
| C4 | C | H17 | 119.0° | 120.2° |
| N2 | C3 | C4 | 136.5° | 133.2° |
| C3 | C4 | C5 | 122.5° | 120.8° |
| C7 | C6 | C5 | 120.1° | 120.0° |
| C6 | C7 | H22 | 119.7° | 120.0° |
| C4 | C5 | C6 | 106.0° | 109.4° |
| C4 | C5 | C12 | 113.3° | 109.5° |
| C4 | C5 | H18 | 108.6° | 109.4° |
| C6 | C5 | C12 | 111.8° | 109.5° |
| C6 | C5 | H18 | 108.7° | 109.5° |
| C5 | C12 | C13 | 115.8° | 109.5° |
| C5 | C12 | H12 | 107.9° | 109.5° |
| C5 | C12 | H13 | 107.9° | 109.5° |
| C12 | C5 | H18 | 108.3° | 109.5° |
| C12 | C13 | N1 | 111.0° | 109.5° |
| C12 | C13 | H1 | 109.1° | 109.5° |
| C12 | C13 | H2 | 109.1° | 109.5° |
| C13 | C12 | H12 | 107.9° | 109.4° |
| C13 | C12 | H13 | 107.9° | 109.4° |
| C15 | C16 | C17 | 103.3° | 105.2° |
| C16 | C15 | C14 | 107.3° | 102.5° |
| C15 | C16 | H3 | 111.0° | 110.3° |
| C15 | C16 | H4 | 111.0° | 110.3° |
| C16 | C15 | H5 | 110.0° | 110.8° |
| C16 | C15 | H6 | 110.0° | 110.9° |
| C16 | C17 | C22 | 129.5° | 130.4° |
| C16 | C17 | C18 | 110.7° | 109.8° |
| C17 | C16 | H3 | 111.0° | 110.5° |
| C17 | C16 | H4 | 111.0° | 110.1° |
| C15 | C14 | N1 | 119.4° | 110.3° |
| C15 | C14 | C18 | 100.3° | 105.3° |
| C14 | C15 | H5 | 110.0° | 110.6° |
| C14 | C15 | H6 | 110.0° | 111.0° |
| C15 | C14 | H25 | 106.0° | 110.3° |
| C13 | N1 | C14 | 115.9° | 111.0° |
| N1 | C13 | H1 | 109.1° | 109.5° |
| N1 | C13 | H2 | 109.1° | 109.4° |
| C13 | N1 | H23 | 107.9° | 111.0° |
| N1 | C14 | C18 | 116.6° | 110.0° |
| C14 | N1 | H23 | 107.9° | 111.0° |
| N1 | C14 | H25 | 107.0° | 110.3° |
| C22 | C17 | C18 | 119.7° | 119.8° |
| C17 | C22 | C21 | 119.9° | 120.3° |
| C17 | C22 | H10 | 120.0° | 119.9° |
| C17 | C18 | C14 | 111.8° | 109.7° |
| C17 | C18 | C19 | 120.3° | 119.9° |
| C14 | C18 | C19 | 127.6° | 130.4° |
| C18 | C14 | H25 | 106.6° | 110.6° |
| C22 | C21 | C20 | 120.1° | 119.9° |
| C22 | C21 | H9 | 119.9° | 120.1° |
| C21 | C22 | H10 | 120.0° | 119.9° |
| C18 | C19 | C20 | 119.5° | 120.3° |
| C18 | C19 | H7 | 120.3° | 119.9° |
| C21 | C20 | C19 | 120.3° | 119.9° |
| C21 | C20 | H8 | 119.9° | 120.0° |
| C20 | C21 | H9 | 119.9° | 120.0° |
| C20 | C19 | H7 | 120.2° | 119.8° |
| C19 | C20 | H8 | 119.9° | 120.1° |
| H1 | C13 | H2 | 109.4° | 109.4° |
| H3 | C16 | H4 | 109.4° | 110.3° |
| H5 | C15 | H6 | 109.4° | 110.9° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H14 | N5 | H15 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N5 | C1 | N | C | 179.2° | 179.7° |
| N5 | C1 | N | C2 | 179.3° | 180.0° |
| N5 | C1 | C | C4 | 178.7° | 179.7° |
| C1 | N5 | H14 | H15 | 120.0° | 180.0° |
| N5 | C1 | C | H17 | 1.3° | 0.0° |
| C1 | N | C2 | N4 | 178.7° | 180.0° |
| C1 | N | C2 | C3 | 0.6° | 0.0° |
| N | C1 | C | C4 | 0.5° | 0.5° |
| N | C1 | N5 | H14 | 0.0° | 179.7° |
| N | C1 | N5 | H15 | 120.0° | 0.3° |
| N | C1 | C | H17 | 179.5° | 179.7° |
| N | C2 | N4 | C3 | 178.4° | 180.0° |
| N | C2 | N4 | N3 | 178.0° | 180.0° |
| C2 | N | C1 | C | 0.2° | 0.3° |
| N | C2 | C3 | N2 | 178.2° | 180.0° |
| N | C2 | C3 | C4 | 0.5° | 0.0° |
| N | C2 | N4 | H16 | 2.0° | 0.0° |
| C2 | N4 | N3 | H16 | 180.0° | 179.9° |
| C2 | N4 | N3 | N2 | 0.5° | 0.0° |
| N4 | C2 | C3 | N2 | 0.1° | 0.0° |
| N4 | C2 | C3 | C4 | 178.9° | 180.0° |
| N3 | N4 | C2 | C3 | 0.4° | 0.0° |
| N4 | N3 | N2 | C3 | 0.4° | 0.0° |
| C1 | C | C4 | H17 | 180.0° | 179.7° |
| C1 | C | C4 | C3 | 0.6° | 0.5° |
| C1 | C | C4 | C5 | 176.7° | 179.7° |
| C | C1 | N5 | H14 | 179.1° | 0.0° |
| C | C1 | N5 | H15 | 60.9° | 180.0° |
| C10 | C9 | C8 | H20 | 180.0° | 180.0° |
| C9 | C10 | C11 | H19 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 1.3° | 0.3° |
| C9 | C10 | C11 | C6 | 1.9° | 0.0° |
| C9 | C10 | C11 | H11 | 178.1° | 179.7° |
| C10 | C9 | C8 | H21 | 178.7° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.0° |
| C9 | C8 | C7 | H21 | 180.0° | 179.7° |
| C9 | C8 | C7 | C6 | 0.6° | 0.5° |
| C8 | C9 | C10 | H19 | 179.9° | 180.0° |
| C9 | C8 | C7 | H22 | 179.4° | 179.9° |
| C10 | C11 | C6 | H11 | 180.0° | 179.6° |
| C10 | C11 | C6 | C7 | 2.6° | 0.3° |
| C10 | C11 | C6 | C5 | 172.2° | 179.7° |
| C11 | C10 | C9 | H20 | 179.9° | 180.0° |
| C2 | C3 | N2 | N3 | 0.1° | 0.0° |
| C2 | C3 | C4 | C | 0.2° | 0.3° |
| C2 | C3 | N2 | C4 | 178.3° | 180.0° |
| C2 | C3 | C4 | C5 | 177.1° | 180.0° |
| C3 | C2 | N4 | H16 | 179.6° | 179.9° |
| N3 | N2 | C3 | C4 | 178.2° | 179.9° |
| N2 | N3 | N4 | H16 | 179.5° | 180.0° |
| C8 | C7 | C6 | C11 | 1.3° | 0.6° |
| C8 | C7 | C6 | H22 | 180.0° | 179.4° |
| C8 | C7 | C6 | C5 | 173.5° | 179.4° |
| C7 | C8 | C9 | H20 | 178.7° | 179.7° |
| C11 | C6 | C7 | C5 | 174.9° | 180.0° |
| C11 | C6 | C5 | C4 | 86.5° | 112.1° |
| C11 | C6 | C5 | C12 | 37.4° | 127.9° |
| C11 | C6 | C5 | H18 | 156.9° | 7.9° |
| C6 | C11 | C10 | H19 | 178.1° | 180.0° |
| C11 | C6 | C7 | H22 | 178.7° | 180.0° |
| C | C4 | C3 | N2 | 178.4° | 179.8° |
| C | C4 | C3 | C5 | 177.3° | 179.7° |
| C | C4 | C5 | C6 | 96.8° | 66.1° |
| C | C4 | C5 | C12 | 26.2° | 53.9° |
| C | C4 | C5 | H18 | 146.6° | 173.9° |
| N2 | C3 | C4 | C5 | 1.1° | 0.0° |
| C3 | C4 | C5 | C6 | 80.4° | 113.6° |
| C3 | C4 | C5 | C12 | 156.6° | 126.4° |
| C3 | C4 | C | H17 | 179.4° | 179.7° |
| C3 | C4 | C5 | H18 | 36.2° | 6.4° |
| C7 | C6 | C5 | C4 | 98.8° | 67.9° |
| C7 | C6 | C5 | C12 | 137.3° | 52.0° |
| C7 | C6 | C11 | H11 | 177.5° | 180.0° |
| C7 | C6 | C5 | H18 | 17.8° | 172.1° |
| C6 | C7 | C8 | H21 | 179.4° | 179.7° |
| C4 | C5 | C6 | C12 | 123.9° | 120.0° |
| C4 | C5 | C6 | H18 | 116.6° | 119.9° |
| C4 | C5 | C12 | H18 | 120.6° | 120.0° |
| C4 | C5 | C12 | C13 | 176.5° | 175.0° |
| C4 | C5 | C12 | H12 | 62.6° | 55.0° |
| C4 | C5 | C12 | H13 | 55.6° | 65.0° |
| C5 | C4 | C | H17 | 3.3° | 0.0° |
| C6 | C5 | C12 | H18 | 119.7° | 120.1° |
| C6 | C5 | C12 | C13 | 63.8° | 65.0° |
| C5 | C6 | C11 | H11 | 7.8° | 0.0° |
| C6 | C5 | C12 | H12 | 57.1° | 175.0° |
| C6 | C5 | C12 | H13 | 175.3° | 55.0° |
| C5 | C6 | C7 | H22 | 6.5° | 0.0° |
| C5 | C12 | C13 | H12 | 120.9° | 120.0° |
| C5 | C12 | C13 | H13 | 120.9° | 120.1° |
| C5 | C12 | C13 | N1 | 165.6° | 180.0° |
| C5 | C12 | C13 | H1 | 74.1° | 59.9° |
| C5 | C12 | C13 | H2 | 45.4° | 60.0° |
| C5 | C12 | H12 | H13 | 117.1° | 120.1° |
| C12 | C13 | N1 | H1 | 120.3° | 120.1° |
| C12 | C13 | N1 | H2 | 120.3° | 120.0° |
| C12 | C13 | N1 | C14 | 142.9° | 180.0° |
| C12 | C13 | H1 | H2 | 119.3° | 120.0° |
| C13 | C12 | H12 | H13 | 117.1° | 120.0° |
| C13 | C12 | C5 | H18 | 55.9° | 55.0° |
| C12 | C13 | N1 | H23 | 21.9° | 56.0° |
| C15 | C16 | C17 | H3 | 119.0° | 119.1° |
| C15 | C16 | C17 | H4 | 119.0° | 118.8° |
| C16 | C15 | C14 | H5 | 119.7° | 118.1° |
| C16 | C15 | C14 | H6 | 119.7° | 118.4° |
| C16 | C15 | C14 | N1 | 103.3° | 92.6° |
| C15 | C16 | C17 | C22 | 170.8° | 162.8° |
| C15 | C16 | C17 | C18 | 5.6° | 17.1° |
| C16 | C15 | C14 | C18 | 25.2° | 26.0° |
| C15 | C16 | H3 | H4 | 122.9° | 122.1° |
| C16 | C15 | H5 | H6 | 121.0° | 123.6° |
| C16 | C15 | C14 | H25 | 136.0° | 145.3° |
| C17 | C16 | C15 | C14 | 19.6° | 26.1° |
| C16 | C17 | C22 | C18 | 176.1° | 179.9° |
| C16 | C17 | C18 | C14 | 11.5° | 0.2° |
| C16 | C17 | C22 | C21 | 174.8° | 180.0° |
| C16 | C17 | C18 | C19 | 173.1° | 180.0° |
| C17 | C16 | H3 | H4 | 122.9° | 122.0° |
| C17 | C16 | C15 | H5 | 100.1° | 91.9° |
| C17 | C16 | C15 | H6 | 139.2° | 144.5° |
| C16 | C17 | C22 | H10 | 5.2° | 0.0° |
| C15 | C14 | N1 | C13 | 75.3° | 155.0° |
| C15 | C14 | N1 | C18 | 120.6° | 115.7° |
| C15 | C14 | N1 | H25 | 120.2° | 122.1° |
| C15 | C14 | C18 | C17 | 22.6° | 16.9° |
| C15 | C14 | C18 | H25 | 110.2° | 119.1° |
| C15 | C14 | C18 | C19 | 162.4° | 162.9° |
| C14 | C15 | C16 | H3 | 99.5° | 145.3° |
| C14 | C15 | C16 | H4 | 138.6° | 92.6° |
| C14 | C15 | H5 | H6 | 121.0° | 123.6° |
| C15 | C14 | N1 | H23 | 45.6° | 81.0° |
| C13 | N1 | C14 | H23 | 121.0° | 124.0° |
| C13 | N1 | C14 | C18 | 45.3° | 89.3° |
| N1 | C13 | H1 | H2 | 119.3° | 119.9° |
| N1 | C13 | C12 | H12 | 44.7° | 60.0° |
| N1 | C13 | C12 | H13 | 73.4° | 60.0° |
| C13 | N1 | C14 | H25 | 164.5° | 32.9° |
| N1 | C14 | C18 | C17 | 107.8° | 102.0° |
| N1 | C14 | C18 | H25 | 119.4° | 122.0° |
| N1 | C14 | C18 | C19 | 67.2° | 78.2° |
| C14 | N1 | C13 | H1 | 96.9° | 60.0° |
| C14 | N1 | C13 | H2 | 22.6° | 60.0° |
| N1 | C14 | C15 | H5 | 137.0° | 149.3° |
| N1 | C14 | C15 | H6 | 16.4° | 25.7° |
| C22 | C17 | C18 | C14 | 171.7° | 179.8° |
| C17 | C22 | C21 | H10 | 180.0° | 180.0° |
| C22 | C17 | C18 | C19 | 3.7° | 0.0° |
| C17 | C22 | C21 | C20 | 1.3° | 0.0° |
| C22 | C17 | C16 | H3 | 70.2° | 43.7° |
| C22 | C17 | C16 | H4 | 51.8° | 78.4° |
| C17 | C22 | C21 | H9 | 178.7° | 180.0° |
| C17 | C18 | C14 | C19 | 175.0° | 179.8° |
| C18 | C17 | C22 | C21 | 1.3° | 0.0° |
| C17 | C18 | C19 | C20 | 3.5° | 0.0° |
| C18 | C17 | C16 | H3 | 113.4° | 136.2° |
| C18 | C17 | C16 | H4 | 124.6° | 101.7° |
| C17 | C18 | C19 | H7 | 176.5° | 180.0° |
| C18 | C17 | C22 | H10 | 178.7° | 180.0° |
| C17 | C18 | C14 | H25 | 132.8° | 136.0° |
| C14 | C18 | C19 | C20 | 171.2° | 179.7° |
| C18 | C14 | C15 | H5 | 94.5° | 92.1° |
| C18 | C14 | C15 | H6 | 144.9° | 144.4° |
| C14 | C18 | C19 | H7 | 8.9° | 0.3° |
| C18 | C14 | N1 | H23 | 166.3° | 34.7° |
| C22 | C21 | C20 | H9 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 1.6° | 0.0° |
| C22 | C21 | C20 | H8 | 178.4° | 179.9° |
| C18 | C19 | C20 | C21 | 0.8° | 0.0° |
| C18 | C19 | C20 | H7 | 180.0° | 180.0° |
| C18 | C19 | C20 | H8 | 179.2° | 179.9° |
| C19 | C18 | C14 | H25 | 52.2° | 43.8° |
| C21 | C20 | C19 | H8 | 180.0° | 179.9° |
| C21 | C20 | C19 | H7 | 179.1° | 180.0° |
| C20 | C21 | C22 | H10 | 178.7° | 180.0° |
| C19 | C20 | C21 | H9 | 178.4° | 180.0° |
| H1 | C13 | C12 | H12 | 165.0° | 60.0° |
| H1 | C13 | C12 | H13 | 46.8° | 180.0° |
| H1 | C13 | N1 | H23 | 142.2° | 176.1° |
| H2 | C13 | C12 | H12 | 75.5° | 180.0° |
| H2 | C13 | C12 | H13 | 166.3° | 60.0° |
| H2 | C13 | N1 | H23 | 98.3° | 64.0° |
| H3 | C16 | C15 | H5 | 140.8° | 27.4° |
| H3 | C16 | C15 | H6 | 20.2° | 96.2° |
| H4 | C16 | C15 | H5 | 18.9° | 149.5° |
| H4 | C16 | C15 | H6 | 101.7° | 25.9° |
| H5 | C15 | C14 | H25 | 16.3° | 27.3° |
| H6 | C15 | C14 | H25 | 104.3° | 96.3° |
| H7 | C19 | C20 | H8 | 0.8° | 0.1° |
| H8 | C20 | C21 | H9 | 1.6° | 0.1° |
| H9 | C21 | C22 | H10 | 1.3° | 0.0° |
| H11 | C11 | C10 | H19 | 1.9° | 0.4° |
| H12 | C12 | C5 | H18 | 176.8° | 64.9° |
| H13 | C12 | C5 | H18 | 65.0° | 175.0° |
| H19 | C10 | C9 | H20 | 0.1° | 0.1° |
| H20 | C9 | C8 | H21 | 1.3° | 0.0° |
| H21 | C8 | C7 | H22 | 0.6° | 0.3° |
| H23 | N1 | C14 | H25 | 74.5° | 156.9° |
