8XB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | O2 | sing | 1.43Å | 1.43Å | |
| O2 | C5 | sing | 1.43Å | 1.44Å | |
| O1 | C1 | doub | 1.22Å | 1.22Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C14 | C13 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | sing | 1.47Å | 1.45Å | |
| C1 | N1 | sing | 1.35Å | 1.38Å | |
| C3 | C2 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | C11 | doub | 1.37Å | 1.39Å | Aromatic |
| C4 | N1 | sing | 1.46Å | 1.47Å | |
| C13 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C10 | doub | 1.39Å | 1.37Å | Aromatic |
| C16 | N4 | sing | 1.32Å | 1.33Å | Aromatic |
| N1 | C7 | sing | 1.46Å | 1.50Å | |
| C11 | C12 | sing | 1.48Å | 1.47Å | |
| C11 | N2 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| C10 | N2 | sing | 1.33Å | 1.37Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.50Å | |
| N4 | C15 | doub | 1.33Å | 1.34Å | Aromatic |
| N3 | C15 | sing | 1.32Å | 1.36Å | Aromatic |
| C15 | N5 | sing | 1.39Å | 1.38Å | |
| C9 | C7 | sing | 1.53Å | 1.57Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| N5 | C17 | sing | 1.39Å | 1.39Å | |
| C18 | N6 | sing | 1.46Å | 1.46Å | |
| C17 | N6 | sing | 1.35Å | 1.35Å | Aromatic |
| C17 | C20 | doub | 1.36Å | 1.38Å | Aromatic |
| N6 | N7 | sing | 1.40Å | 1.37Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| N7 | C19 | doub | 1.31Å | 1.34Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| C5 | H16 | sing | 1.09Å | 1.10Å | |
| C5 | H17 | sing | 1.09Å | 1.10Å | |
| C6 | H18 | sing | 1.09Å | 1.10Å | |
| C6 | H19 | sing | 1.09Å | 1.10Å | |
| C6 | H20 | sing | 1.09Å | 1.10Å | |
| N2 | H21 | sing | 0.97Å | 1.00Å | |
| N5 | H22 | sing | 0.97Å | 1.00Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C18 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | O2 | C5 | 108.6° | 114.0° |
| O2 | C6 | H18 | 109.5° | 109.4° |
| O2 | C6 | H19 | 109.5° | 109.5° |
| O2 | C6 | H20 | 109.5° | 109.5° |
| O2 | C5 | C4 | 110.9° | 109.5° |
| O2 | C5 | H16 | 109.1° | 109.5° |
| O2 | C5 | H17 | 109.1° | 109.5° |
| O1 | C1 | C2 | 121.0° | 121.7° |
| O1 | C1 | N1 | 122.4° | 121.7° |
| C5 | C4 | N1 | 114.7° | 109.5° |
| C5 | C4 | H14 | 108.2° | 109.5° |
| C5 | C4 | H15 | 108.2° | 109.5° |
| C4 | C5 | H16 | 109.1° | 109.5° |
| C4 | C5 | H17 | 109.1° | 109.5° |
| C14 | C13 | C16 | 120.2° | 120.8° |
| C14 | C13 | C12 | 124.4° | 120.8° |
| C13 | C14 | H8 | 109.5° | 109.5° |
| C13 | C14 | H9 | 109.5° | 109.5° |
| C13 | C14 | H10 | 109.5° | 109.5° |
| C2 | C1 | N1 | 116.0° | 116.6° |
| C1 | C2 | C3 | 131.5° | 131.8° |
| C1 | C2 | C10 | 121.6° | 120.8° |
| C1 | N1 | C4 | 118.3° | 118.7° |
| C1 | N1 | C7 | 122.9° | 122.6° |
| C2 | C3 | C11 | 107.8° | 106.7° |
| C3 | C2 | C10 | 106.9° | 107.4° |
| C2 | C3 | H1 | 126.1° | 126.7° |
| C3 | C11 | C12 | 134.5° | 125.7° |
| C3 | C11 | N2 | 107.3° | 108.5° |
| C11 | C3 | H1 | 126.2° | 126.6° |
| C4 | N1 | C7 | 118.1° | 118.7° |
| N1 | C4 | H14 | 108.2° | 109.5° |
| N1 | C4 | H15 | 108.2° | 109.5° |
| C16 | C13 | C12 | 115.4° | 118.4° |
| C13 | C16 | N4 | 124.9° | 119.3° |
| C13 | C16 | H11 | 117.5° | 120.3° |
| C13 | C12 | C11 | 125.0° | 120.6° |
| C13 | C12 | N3 | 121.6° | 118.9° |
| C2 | C10 | N2 | 109.1° | 108.1° |
| C2 | C10 | C9 | 123.8° | 121.0° |
| C16 | N4 | C15 | 114.8° | 121.0° |
| N4 | C16 | H11 | 117.5° | 120.3° |
| N1 | C7 | C9 | 110.4° | 112.9° |
| N1 | C7 | C8 | 112.9° | 108.8° |
| N1 | C7 | H2 | 107.0° | 108.6° |
| C12 | C11 | N2 | 118.1° | 125.8° |
| C11 | C12 | N3 | 113.3° | 120.5° |
| C11 | N2 | C10 | 108.8° | 109.2° |
| C11 | N2 | H21 | 125.6° | 125.4° |
| C12 | N3 | C15 | 116.5° | 120.6° |
| N2 | C10 | C9 | 127.0° | 130.9° |
| C10 | N2 | H21 | 125.6° | 125.4° |
| C10 | C9 | C7 | 109.0° | 108.8° |
| C10 | C9 | H6 | 109.6° | 109.6° |
| C10 | C9 | H7 | 109.6° | 109.7° |
| N4 | C15 | N3 | 126.7° | 121.7° |
| N4 | C15 | N5 | 115.8° | 119.1° |
| N3 | C15 | N5 | 117.3° | 119.1° |
| C15 | N5 | C17 | 129.4° | 120.0° |
| C15 | N5 | H22 | 115.3° | 120.0° |
| C9 | C7 | C8 | 113.1° | 108.8° |
| C9 | C7 | H2 | 106.3° | 108.8° |
| C7 | C9 | H6 | 109.6° | 109.6° |
| C7 | C9 | H7 | 109.6° | 109.6° |
| C8 | C7 | H2 | 106.8° | 108.8° |
| C7 | C8 | H3 | 109.5° | 109.5° |
| C7 | C8 | H4 | 109.5° | 109.5° |
| C7 | C8 | H5 | 109.5° | 109.5° |
| N5 | C17 | N6 | 119.7° | 126.2° |
| N5 | C17 | C20 | 132.2° | 126.2° |
| C17 | N5 | H22 | 115.3° | 120.0° |
| C18 | N6 | C17 | 129.1° | 126.1° |
| C18 | N6 | N7 | 120.1° | 126.0° |
| N6 | C18 | H23 | 109.5° | 109.5° |
| N6 | C18 | H24 | 109.4° | 109.5° |
| N6 | C18 | H25 | 109.5° | 109.5° |
| N6 | C17 | C20 | 108.0° | 107.6° |
| C17 | N6 | N7 | 110.8° | 107.9° |
| C17 | C20 | C19 | 104.2° | 107.8° |
| C17 | C20 | H13 | 127.9° | 126.1° |
| N6 | N7 | C19 | 104.3° | 108.3° |
| C20 | C19 | N7 | 112.5° | 108.4° |
| C20 | C19 | H12 | 123.7° | 125.8° |
| C19 | C20 | H13 | 127.9° | 126.0° |
| N7 | C19 | H12 | 123.7° | 125.9° |
| H3 | C8 | H4 | 109.5° | 109.4° |
| H3 | C8 | H5 | 109.5° | 109.5° |
| H4 | C8 | H5 | 109.4° | 109.5° |
| H6 | C9 | H7 | 109.4° | 109.6° |
| H8 | C14 | H9 | 109.5° | 109.5° |
| H8 | C14 | H10 | 109.4° | 109.4° |
| H9 | C14 | H10 | 109.5° | 109.4° |
| H14 | C4 | H15 | 109.5° | 109.4° |
| H16 | C5 | H17 | 109.4° | 109.5° |
| H18 | C6 | H19 | 109.5° | 109.4° |
| H18 | C6 | H20 | 109.4° | 109.5° |
| H19 | C6 | H20 | 109.5° | 109.5° |
| H23 | C18 | H24 | 109.5° | 109.5° |
| H23 | C18 | H25 | 109.4° | 109.5° |
| H24 | C18 | H25 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | O2 | C5 | C4 | 137.4° | 179.9° |
| C6 | O2 | C5 | H16 | 102.3° | 60.0° |
| C6 | O2 | C5 | H17 | 17.2° | 60.0° |
| O2 | C6 | H18 | H19 | 120.0° | 119.9° |
| O2 | C6 | H18 | H20 | 120.0° | 120.1° |
| O2 | C6 | H19 | H20 | 120.0° | 120.1° |
| O2 | C5 | C4 | H16 | 120.2° | 120.0° |
| O2 | C5 | C4 | H17 | 120.2° | 120.0° |
| O2 | C5 | C4 | N1 | 75.1° | 65.0° |
| O2 | C5 | C4 | H14 | 45.6° | 55.1° |
| O2 | C5 | C4 | H15 | 164.1° | 175.0° |
| O2 | C5 | H16 | H17 | 119.3° | 120.0° |
| C5 | O2 | C6 | H18 | 180.0° | 179.9° |
| C5 | O2 | C6 | H19 | 60.0° | 60.1° |
| C5 | O2 | C6 | H20 | 60.0° | 60.0° |
| O1 | C1 | C2 | N1 | 171.2° | 179.6° |
| O1 | C1 | C2 | C3 | 1.7° | 13.2° |
| O1 | C1 | N1 | C4 | 12.7° | 7.7° |
| O1 | C1 | C2 | C10 | 179.0° | 166.8° |
| O1 | C1 | N1 | C7 | 157.3° | 172.2° |
| C5 | C4 | N1 | C1 | 107.0° | 90.0° |
| C5 | C4 | N1 | H14 | 120.8° | 120.0° |
| C5 | C4 | N1 | H15 | 120.8° | 120.0° |
| C5 | C4 | N1 | C7 | 82.6° | 90.0° |
| C5 | C4 | H14 | H15 | 117.6° | 120.0° |
| C4 | C5 | H16 | H17 | 119.3° | 120.0° |
| C14 | C13 | C16 | C12 | 179.8° | 180.0° |
| C14 | C13 | C16 | N4 | 179.8° | 180.0° |
| C14 | C13 | C12 | C11 | 1.5° | 0.0° |
| C14 | C13 | C12 | N3 | 178.9° | 179.7° |
| C13 | C14 | H8 | H9 | 120.0° | 120.1° |
| C13 | C14 | H8 | H10 | 120.0° | 120.0° |
| C13 | C14 | H9 | H10 | 120.0° | 120.0° |
| C14 | C13 | C16 | H11 | 0.1° | 0.1° |
| C1 | C2 | C3 | C10 | 179.4° | 180.0° |
| C1 | C2 | C3 | C11 | 179.7° | 179.9° |
| C2 | C1 | N1 | C4 | 176.3° | 171.9° |
| C2 | C1 | N1 | C7 | 13.8° | 8.2° |
| C1 | C2 | C10 | N2 | 178.2° | 179.9° |
| C1 | C2 | C10 | C9 | 1.9° | 0.2° |
| C1 | C2 | C3 | H1 | 0.3° | 0.0° |
| N1 | C1 | C2 | C3 | 169.5° | 167.2° |
| C1 | N1 | C4 | C7 | 170.4° | 179.9° |
| N1 | C1 | C2 | C10 | 9.8° | 12.8° |
| C1 | N1 | C7 | C9 | 41.4° | 39.2° |
| C1 | N1 | C7 | C8 | 86.2° | 81.7° |
| C1 | N1 | C7 | H2 | 156.6° | 160.0° |
| C1 | N1 | C4 | H14 | 13.8° | 149.9° |
| C1 | N1 | C4 | H15 | 132.2° | 30.0° |
| C2 | C3 | C11 | H1 | 180.0° | 180.0° |
| C2 | C3 | C11 | C12 | 178.6° | 179.9° |
| C2 | C3 | C11 | N2 | 1.7° | 0.0° |
| C3 | C2 | C10 | N2 | 1.3° | 0.1° |
| C3 | C2 | C10 | C9 | 177.6° | 179.7° |
| C3 | C11 | C12 | C13 | 0.6° | 141.0° |
| C11 | C3 | C2 | C10 | 0.3° | 0.1° |
| C3 | C11 | C12 | N2 | 179.6° | 179.9° |
| C3 | C11 | C12 | N3 | 177.0° | 38.7° |
| C3 | C11 | N2 | C10 | 2.6° | 0.1° |
| C3 | C11 | N2 | H21 | 177.5° | 180.0° |
| C4 | N1 | C7 | C9 | 148.7° | 140.9° |
| C4 | N1 | C7 | C8 | 83.8° | 98.2° |
| C4 | N1 | C7 | H2 | 33.4° | 20.1° |
| N1 | C4 | H14 | H15 | 117.6° | 120.0° |
| N1 | C4 | C5 | H16 | 164.6° | 175.0° |
| N1 | C4 | C5 | H17 | 45.1° | 55.0° |
| C13 | C16 | N4 | H11 | 180.0° | 179.9° |
| C16 | C13 | C12 | C11 | 178.6° | 180.0° |
| C16 | C13 | C12 | N3 | 1.2° | 0.3° |
| C13 | C16 | N4 | C15 | 0.5° | 0.3° |
| C16 | C13 | C14 | H8 | 90.1° | 95.3° |
| C16 | C13 | C14 | H9 | 149.9° | 144.6° |
| C16 | C13 | C14 | H10 | 29.9° | 24.7° |
| C12 | C13 | C16 | N4 | 0.3° | 0.0° |
| C13 | C12 | C11 | N3 | 177.6° | 179.8° |
| C13 | C12 | C11 | N2 | 179.0° | 38.9° |
| C13 | C12 | N3 | C15 | 1.2° | 0.3° |
| C12 | C13 | C14 | H8 | 90.1° | 84.7° |
| C12 | C13 | C14 | H9 | 29.9° | 35.4° |
| C12 | C13 | C14 | H10 | 149.9° | 155.3° |
| C12 | C13 | C16 | H11 | 179.7° | 179.9° |
| C2 | C10 | N2 | C11 | 2.4° | 0.1° |
| C2 | C10 | N2 | C9 | 176.1° | 179.9° |
| C2 | C10 | C9 | C7 | 25.8° | 29.1° |
| C10 | C2 | C3 | H1 | 179.8° | 179.9° |
| C2 | C10 | C9 | H6 | 94.2° | 148.8° |
| C2 | C10 | C9 | H7 | 145.7° | 90.8° |
| C2 | C10 | N2 | H21 | 177.6° | 179.9° |
| C16 | N4 | C15 | N3 | 0.6° | 0.3° |
| C16 | N4 | C15 | N5 | 175.4° | 179.7° |
| N1 | C7 | C9 | C10 | 43.5° | 46.5° |
| N1 | C7 | C9 | C8 | 127.5° | 120.9° |
| N1 | C7 | C9 | H2 | 115.7° | 120.7° |
| N1 | C7 | C8 | H2 | 117.3° | 118.2° |
| N1 | C7 | C8 | H3 | 180.0° | 61.7° |
| N1 | C7 | C8 | H4 | 60.0° | 58.2° |
| N1 | C7 | C8 | H5 | 60.0° | 178.3° |
| N1 | C7 | C9 | H6 | 76.4° | 166.3° |
| N1 | C7 | C9 | H7 | 163.4° | 73.5° |
| C7 | N1 | C4 | H14 | 156.6° | 30.0° |
| C7 | N1 | C4 | H15 | 38.2° | 149.9° |
| C12 | C11 | N2 | C10 | 177.7° | 180.0° |
| C11 | C12 | N3 | C15 | 178.9° | 180.0° |
| C12 | C11 | C3 | H1 | 1.3° | 0.0° |
| C12 | C11 | N2 | H21 | 2.3° | 0.0° |
| N2 | C11 | C12 | N3 | 3.4° | 141.3° |
| C11 | N2 | C10 | H21 | 180.0° | 180.0° |
| C11 | N2 | C10 | C9 | 178.5° | 179.7° |
| N2 | C11 | C3 | H1 | 178.3° | 180.0° |
| C12 | N3 | C15 | N4 | 0.2° | 0.0° |
| C12 | N3 | C15 | N5 | 174.5° | 180.0° |
| N2 | C10 | C9 | C7 | 149.8° | 150.8° |
| N2 | C10 | C9 | H6 | 90.3° | 31.0° |
| N2 | C10 | C9 | H7 | 29.8° | 89.4° |
| C10 | C9 | C7 | H6 | 119.9° | 119.8° |
| C10 | C9 | C7 | H7 | 119.9° | 120.0° |
| C10 | C9 | C7 | C8 | 84.0° | 74.4° |
| C10 | C9 | C7 | H2 | 159.2° | 167.2° |
| C10 | C9 | H6 | H7 | 120.2° | 120.4° |
| C9 | C10 | N2 | H21 | 1.5° | 0.2° |
| N4 | C15 | N3 | N5 | 174.7° | 180.0° |
| N4 | C15 | N5 | C17 | 165.0° | 0.0° |
| C15 | N4 | C16 | H11 | 179.4° | 179.8° |
| N4 | C15 | N5 | H22 | 15.0° | 180.0° |
| N3 | C15 | N5 | C17 | 10.3° | 179.9° |
| N3 | C15 | N5 | H22 | 169.7° | 0.0° |
| C15 | N5 | C17 | H22 | 180.0° | 179.9° |
| C15 | N5 | C17 | N6 | 143.4° | 180.0° |
| C15 | N5 | C17 | C20 | 33.0° | 0.1° |
| C9 | C7 | C8 | H2 | 116.5° | 118.4° |
| C9 | C7 | C8 | H3 | 53.8° | 61.7° |
| C9 | C7 | C8 | H4 | 66.2° | 178.4° |
| C9 | C7 | C8 | H5 | 173.9° | 58.3° |
| C7 | C9 | H6 | H7 | 120.2° | 120.2° |
| C7 | C8 | H3 | H4 | 120.0° | 120.0° |
| C7 | C8 | H3 | H5 | 120.0° | 120.0° |
| C7 | C8 | H4 | H5 | 120.0° | 120.0° |
| C8 | C7 | C9 | H6 | 156.1° | 45.4° |
| C8 | C7 | C9 | H7 | 36.0° | 165.6° |
| N5 | C17 | N6 | C18 | 2.3° | 0.2° |
| N5 | C17 | N6 | C20 | 177.2° | 179.9° |
| N5 | C17 | N6 | N7 | 178.8° | 180.0° |
| N5 | C17 | C20 | C19 | 176.6° | 179.9° |
| N5 | C17 | C20 | H13 | 3.4° | 0.1° |
| C18 | N6 | C17 | N7 | 178.9° | 179.8° |
| C18 | N6 | C17 | C20 | 179.5° | 179.7° |
| C18 | N6 | N7 | C19 | 178.3° | 179.7° |
| N6 | C18 | H23 | H24 | 120.0° | 120.0° |
| N6 | C18 | H23 | H25 | 120.0° | 120.0° |
| N6 | C18 | H24 | H25 | 120.0° | 120.0° |
| N6 | C17 | C20 | C19 | 0.1° | 0.0° |
| C17 | N6 | N7 | C19 | 2.7° | 0.1° |
| N6 | C17 | C20 | H13 | 179.9° | 180.0° |
| N6 | C17 | N5 | H22 | 36.6° | 0.1° |
| C17 | N6 | C18 | H23 | 178.8° | 90.3° |
| C17 | N6 | C18 | H24 | 61.2° | 29.8° |
| C17 | N6 | C18 | H25 | 58.8° | 149.7° |
| C20 | C17 | N6 | N7 | 1.6° | 0.0° |
| C17 | C20 | C19 | H13 | 180.0° | 180.0° |
| C17 | C20 | C19 | N7 | 1.9° | 0.0° |
| C17 | C20 | C19 | H12 | 178.0° | 180.0° |
| C20 | C17 | N5 | H22 | 147.0° | 180.0° |
| N6 | N7 | C19 | C20 | 2.9° | 0.1° |
| N6 | N7 | C19 | H12 | 177.1° | 180.0° |
| N7 | N6 | C18 | H23 | 0.0° | 90.0° |
| N7 | N6 | C18 | H24 | 120.0° | 150.0° |
| N7 | N6 | C18 | H25 | 120.0° | 30.0° |
| C20 | C19 | N7 | H12 | 180.0° | 179.9° |
| N7 | C19 | C20 | H13 | 178.1° | 180.0° |
| H2 | C7 | C8 | H3 | 62.7° | 180.0° |
| H2 | C7 | C8 | H4 | 177.3° | 60.0° |
| H2 | C7 | C8 | H5 | 57.3° | 60.0° |
| H2 | C7 | C9 | H6 | 39.3° | 73.0° |
| H2 | C7 | C9 | H7 | 80.9° | 47.2° |
| H3 | C8 | H4 | H5 | 120.0° | 120.0° |
| H8 | C14 | H9 | H10 | 120.0° | 119.9° |
| H12 | C19 | C20 | H13 | 1.9° | 0.1° |
| H14 | C4 | C5 | H16 | 74.6° | 64.9° |
| H14 | C4 | C5 | H17 | 165.9° | 175.0° |
| H15 | C4 | C5 | H16 | 43.9° | 55.0° |
| H15 | C4 | C5 | H17 | 75.6° | 65.0° |
| H18 | C6 | H19 | H20 | 120.0° | 120.0° |
| H23 | C18 | H24 | H25 | 120.0° | 120.0° |
