8XE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | C16 | sing | 1.43Å | 1.34Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| O | C14 | doub | 1.22Å | 1.23Å | |
| C9 | C10 | sing | 1.40Å | 1.42Å | Aromatic |
| C9 | C8 | doub | 1.36Å | 1.39Å | Aromatic |
| C14 | C10 | sing | 1.47Å | 1.47Å | |
| C14 | N6 | sing | 1.35Å | 1.36Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | N6 | sing | 1.46Å | 1.49Å | |
| C5 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.37Å | Aromatic |
| N6 | C13 | sing | 1.46Å | 1.48Å | |
| C8 | C7 | sing | 1.48Å | 1.47Å | |
| C8 | N5 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | N4 | doub | 1.33Å | 1.34Å | Aromatic |
| N3 | C4 | doub | 1.32Å | 1.34Å | Aromatic |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | N5 | sing | 1.33Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.49Å | |
| N4 | C4 | sing | 1.32Å | 1.38Å | Aromatic |
| C4 | N2 | sing | 1.39Å | 1.38Å | |
| N2 | C1 | sing | 1.39Å | 1.38Å | |
| C | N | sing | 1.47Å | 1.46Å | |
| C1 | N | sing | 1.35Å | 1.35Å | Aromatic |
| C1 | C2 | doub | 1.36Å | 1.37Å | Aromatic |
| N | N1 | sing | 1.40Å | 1.36Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.38Å | Aromatic |
| N1 | C3 | doub | 1.31Å | 1.33Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| N5 | H15 | sing | 0.97Å | 1.00Å | |
| C6 | H16 | sing | 1.08Å | 1.08Å | |
| C5 | H17 | sing | 1.08Å | 1.08Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| C | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | O1 | C16 | 112.9° | 114.0° |
| O1 | C17 | H12 | 109.5° | 109.4° |
| O1 | C17 | H13 | 109.4° | 109.5° |
| O1 | C17 | H14 | 109.4° | 109.4° |
| O1 | C16 | C15 | 109.4° | 109.5° |
| O1 | C16 | H10 | 109.5° | 109.5° |
| O1 | C16 | H11 | 109.5° | 109.5° |
| C16 | C15 | N6 | 116.3° | 109.4° |
| C16 | C15 | H8 | 107.8° | 109.5° |
| C16 | C15 | H9 | 107.8° | 109.5° |
| C15 | C16 | H10 | 109.5° | 109.5° |
| C15 | C16 | H11 | 109.5° | 109.5° |
| O | C14 | C10 | 120.8° | 121.7° |
| O | C14 | N6 | 123.3° | 121.7° |
| C10 | C9 | C8 | 107.7° | 106.8° |
| C9 | C10 | C14 | 132.7° | 131.9° |
| C9 | C10 | C11 | 106.9° | 107.4° |
| C10 | C9 | H3 | 126.2° | 126.6° |
| C9 | C8 | C7 | 132.5° | 125.8° |
| C9 | C8 | N5 | 107.3° | 108.5° |
| C8 | C9 | H3 | 126.2° | 126.6° |
| C10 | C14 | N6 | 115.3° | 116.7° |
| C14 | C10 | C11 | 120.4° | 120.7° |
| C14 | N6 | C15 | 120.6° | 118.7° |
| C14 | N6 | C13 | 123.7° | 122.6° |
| C5 | C6 | C7 | 116.8° | 118.5° |
| C6 | C5 | N3 | 123.7° | 119.3° |
| C5 | C6 | H16 | 121.7° | 120.8° |
| C6 | C5 | H17 | 118.2° | 120.4° |
| C6 | C7 | C8 | 122.5° | 120.6° |
| C6 | C7 | N4 | 122.1° | 118.9° |
| C7 | C6 | H16 | 121.6° | 120.8° |
| C15 | N6 | C13 | 113.6° | 118.7° |
| N6 | C15 | H8 | 107.7° | 109.5° |
| N6 | C15 | H9 | 107.7° | 109.5° |
| C5 | N3 | C4 | 115.1° | 121.0° |
| N3 | C5 | H17 | 118.2° | 120.3° |
| C10 | C11 | N5 | 109.3° | 108.2° |
| C10 | C11 | C12 | 124.5° | 121.0° |
| N6 | C13 | C12 | 112.5° | 112.9° |
| N6 | C13 | H6 | 108.7° | 108.8° |
| N6 | C13 | H7 | 108.7° | 108.8° |
| C7 | C8 | N5 | 120.2° | 125.7° |
| C8 | C7 | N4 | 115.4° | 120.5° |
| C8 | N5 | C11 | 108.8° | 109.1° |
| C8 | N5 | H15 | 125.6° | 125.4° |
| C7 | N4 | C4 | 116.1° | 120.6° |
| N3 | C4 | N4 | 126.3° | 121.7° |
| N3 | C4 | N2 | 116.5° | 119.2° |
| C13 | C12 | C11 | 108.2° | 108.8° |
| C13 | C12 | H4 | 109.8° | 109.6° |
| C13 | C12 | H5 | 109.8° | 109.7° |
| C12 | C13 | H6 | 108.7° | 108.8° |
| C12 | C13 | H7 | 108.7° | 108.8° |
| N5 | C11 | C12 | 126.3° | 130.8° |
| C11 | N5 | H15 | 125.6° | 125.5° |
| C11 | C12 | H4 | 109.8° | 109.6° |
| C11 | C12 | H5 | 109.8° | 109.6° |
| N4 | C4 | N2 | 117.2° | 119.1° |
| C4 | N2 | C1 | 130.7° | 120.0° |
| C4 | N2 | H18 | 114.7° | 120.0° |
| N2 | C1 | N | 120.0° | 126.2° |
| N2 | C1 | C2 | 132.3° | 126.2° |
| C1 | N2 | H18 | 114.6° | 120.0° |
| C | N | C1 | 129.7° | 126.0° |
| C | N | N1 | 119.3° | 126.1° |
| N | C | H19 | 109.5° | 109.4° |
| N | C | H20 | 109.5° | 109.5° |
| N | C | H21 | 109.5° | 109.5° |
| N | C1 | C2 | 107.7° | 107.5° |
| C1 | N | N1 | 111.0° | 107.9° |
| C1 | C2 | C3 | 104.6° | 107.8° |
| C1 | C2 | H1 | 127.7° | 126.0° |
| N | N1 | C3 | 104.4° | 108.4° |
| C2 | C3 | N1 | 112.3° | 108.3° |
| C3 | C2 | H1 | 127.7° | 126.2° |
| C2 | C3 | H2 | 123.8° | 125.8° |
| N1 | C3 | H2 | 123.8° | 125.9° |
| H4 | C12 | H5 | 109.5° | 109.5° |
| H6 | C13 | H7 | 109.4° | 108.6° |
| H8 | C15 | H9 | 109.4° | 109.5° |
| H10 | C16 | H11 | 109.5° | 109.4° |
| H12 | C17 | H13 | 109.5° | 109.5° |
| H12 | C17 | H14 | 109.5° | 109.4° |
| H13 | C17 | H14 | 109.5° | 109.5° |
| H19 | C | H20 | 109.5° | 109.5° |
| H19 | C | H21 | 109.5° | 109.5° |
| H20 | C | H21 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | O1 | C16 | C15 | 171.0° | 180.0° |
| C17 | O1 | C16 | H10 | 51.0° | 60.0° |
| C17 | O1 | C16 | H11 | 69.1° | 60.0° |
| O1 | C17 | H12 | H13 | 120.0° | 120.0° |
| O1 | C17 | H12 | H14 | 120.0° | 119.9° |
| O1 | C17 | H13 | H14 | 120.0° | 120.0° |
| O1 | C16 | C15 | H10 | 120.0° | 120.0° |
| O1 | C16 | C15 | H11 | 120.0° | 120.1° |
| O1 | C16 | C15 | N6 | 62.4° | 65.0° |
| O1 | C16 | C15 | H8 | 176.6° | 55.0° |
| O1 | C16 | C15 | H9 | 58.6° | 175.0° |
| O1 | C16 | H10 | H11 | 120.1° | 120.0° |
| C16 | O1 | C17 | H12 | 180.0° | 60.1° |
| C16 | O1 | C17 | H13 | 60.0° | 59.9° |
| C16 | O1 | C17 | H14 | 60.0° | 180.0° |
| C16 | C15 | N6 | C14 | 67.7° | 90.3° |
| C16 | C15 | N6 | H8 | 121.0° | 120.0° |
| C16 | C15 | N6 | H9 | 121.0° | 120.0° |
| C16 | C15 | N6 | C13 | 96.5° | 90.0° |
| C16 | C15 | H8 | H9 | 116.9° | 120.0° |
| C15 | C16 | H10 | H11 | 120.0° | 120.0° |
| O | C14 | C10 | C9 | 17.9° | 12.8° |
| O | C14 | C10 | N6 | 171.9° | 180.0° |
| O | C14 | N6 | C15 | 15.3° | 8.4° |
| O | C14 | C10 | C11 | 161.8° | 167.1° |
| O | C14 | N6 | C13 | 177.9° | 171.9° |
| C10 | C9 | C8 | H3 | 180.0° | 179.9° |
| C9 | C10 | C14 | C11 | 179.7° | 179.9° |
| C9 | C10 | C14 | N6 | 170.3° | 167.2° |
| C10 | C9 | C8 | C7 | 179.4° | 180.0° |
| C10 | C9 | C8 | N5 | 0.4° | 0.1° |
| C9 | C10 | C11 | N5 | 0.4° | 0.1° |
| C9 | C10 | C11 | C12 | 179.6° | 179.7° |
| C8 | C9 | C10 | C14 | 179.8° | 179.8° |
| C9 | C8 | C7 | C6 | 8.9° | 179.7° |
| C8 | C9 | C10 | C11 | 0.5° | 0.1° |
| C9 | C8 | C7 | N5 | 179.8° | 179.9° |
| C9 | C8 | C7 | N4 | 171.3° | 0.1° |
| C9 | C8 | N5 | C11 | 0.1° | 0.0° |
| C9 | C8 | N5 | H15 | 179.9° | 179.9° |
| C10 | C14 | N6 | C15 | 173.0° | 171.7° |
| C10 | C14 | N6 | C13 | 10.5° | 8.0° |
| C14 | C10 | C11 | N5 | 179.9° | 179.8° |
| C14 | C10 | C11 | C12 | 0.1° | 0.4° |
| C14 | C10 | C9 | H3 | 0.2° | 0.1° |
| C14 | N6 | C15 | C13 | 164.2° | 179.7° |
| N6 | C14 | C10 | C11 | 10.0° | 12.9° |
| C14 | N6 | C13 | C12 | 38.9° | 39.1° |
| C14 | N6 | C13 | H6 | 159.3° | 81.8° |
| C14 | N6 | C13 | H7 | 81.6° | 160.0° |
| C14 | N6 | C15 | H8 | 53.3° | 29.7° |
| C14 | N6 | C15 | H9 | 171.3° | 149.7° |
| C5 | C6 | C7 | H16 | 180.0° | 180.0° |
| C6 | C5 | N3 | H17 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 179.4° | 179.7° |
| C5 | C6 | C7 | N4 | 0.4° | 0.0° |
| C6 | C5 | N3 | C4 | 0.3° | 0.0° |
| C7 | C6 | C5 | N3 | 0.0° | 0.0° |
| C6 | C7 | C8 | N4 | 179.8° | 179.6° |
| C6 | C7 | C8 | N5 | 171.4° | 0.3° |
| C6 | C7 | N4 | C4 | 0.6° | 0.1° |
| C7 | C6 | C5 | H17 | 180.0° | 180.0° |
| C15 | N6 | C13 | C12 | 157.5° | 140.6° |
| C15 | N6 | C13 | H6 | 37.0° | 98.5° |
| C15 | N6 | C13 | H7 | 82.1° | 19.7° |
| N6 | C15 | H8 | H9 | 116.9° | 120.0° |
| N6 | C15 | C16 | H10 | 57.6° | 175.0° |
| N6 | C15 | C16 | H11 | 177.6° | 55.0° |
| C5 | N3 | C4 | N4 | 0.1° | 0.1° |
| C5 | N3 | C4 | N2 | 179.8° | 180.0° |
| N3 | C5 | C6 | H16 | 180.0° | 180.0° |
| C10 | C11 | N5 | C8 | 0.2° | 0.1° |
| C10 | C11 | C12 | C13 | 27.2° | 29.0° |
| C10 | C11 | N5 | C12 | 180.0° | 179.8° |
| C11 | C10 | C9 | H3 | 179.5° | 180.0° |
| C10 | C11 | C12 | H4 | 92.6° | 90.9° |
| C10 | C11 | C12 | H5 | 147.0° | 148.9° |
| C10 | C11 | N5 | H15 | 179.8° | 179.9° |
| N6 | C13 | C12 | H6 | 120.5° | 121.0° |
| N6 | C13 | C12 | H7 | 120.5° | 120.9° |
| N6 | C13 | C12 | C11 | 43.0° | 46.5° |
| N6 | C13 | C12 | H4 | 76.8° | 73.4° |
| N6 | C13 | C12 | H5 | 162.8° | 166.4° |
| N6 | C13 | H6 | H7 | 118.6° | 118.3° |
| C13 | N6 | C15 | H8 | 142.5° | 150.0° |
| C13 | N6 | C15 | H9 | 24.5° | 30.0° |
| C7 | C8 | N5 | C11 | 179.7° | 179.9° |
| C8 | C7 | N4 | C4 | 179.2° | 179.7° |
| C7 | C8 | C9 | H3 | 0.6° | 0.1° |
| C7 | C8 | N5 | H15 | 0.3° | 0.1° |
| C8 | C7 | C6 | H16 | 0.7° | 0.3° |
| N5 | C8 | C7 | N4 | 8.4° | 180.0° |
| C8 | N5 | C11 | H15 | 180.0° | 180.0° |
| C8 | N5 | C11 | C12 | 179.9° | 179.8° |
| N5 | C8 | C9 | H3 | 179.6° | 180.0° |
| C7 | N4 | C4 | N3 | 0.3° | 0.1° |
| C7 | N4 | C4 | N2 | 179.4° | 180.0° |
| N4 | C7 | C6 | H16 | 179.6° | 180.0° |
| N3 | C4 | N4 | N2 | 179.7° | 179.9° |
| N3 | C4 | N2 | C1 | 179.4° | 0.0° |
| C4 | N3 | C5 | H17 | 179.7° | 180.0° |
| N3 | C4 | N2 | H18 | 0.5° | 180.0° |
| C13 | C12 | C11 | N5 | 152.8° | 150.9° |
| C13 | C12 | C11 | H4 | 119.8° | 119.8° |
| C13 | C12 | C11 | H5 | 119.8° | 120.0° |
| C13 | C12 | H4 | H5 | 120.6° | 120.4° |
| C12 | C13 | H6 | H7 | 118.6° | 118.3° |
| N5 | C11 | C12 | H4 | 87.5° | 89.3° |
| N5 | C11 | C12 | H5 | 33.0° | 30.9° |
| C11 | C12 | H4 | H5 | 120.6° | 120.3° |
| C11 | C12 | C13 | H6 | 163.5° | 74.5° |
| C11 | C12 | C13 | H7 | 77.4° | 167.3° |
| C12 | C11 | N5 | H15 | 0.1° | 0.3° |
| N4 | C4 | N2 | C1 | 0.3° | 179.9° |
| N4 | C4 | N2 | H18 | 179.7° | 0.0° |
| C4 | N2 | C1 | H18 | 180.0° | 180.0° |
| C4 | N2 | C1 | N | 142.0° | 180.0° |
| C4 | N2 | C1 | C2 | 37.7° | 0.4° |
| N2 | C1 | N | C | 0.1° | 0.4° |
| N2 | C1 | N | C2 | 179.8° | 179.7° |
| N2 | C1 | N | N1 | 179.8° | 179.7° |
| N2 | C1 | C2 | C3 | 179.7° | 179.7° |
| N2 | C1 | C2 | H1 | 0.3° | 0.3° |
| C | N | C1 | N1 | 179.9° | 179.9° |
| C | N | C1 | C2 | 179.9° | 179.9° |
| C | N | N1 | C3 | 179.9° | 179.9° |
| N | C | H19 | H20 | 120.0° | 120.0° |
| N | C | H19 | H21 | 120.0° | 120.0° |
| N | C | H20 | H21 | 120.0° | 120.0° |
| N | C1 | C2 | C3 | 0.1° | 0.0° |
| C1 | N | N1 | C3 | 0.0° | 0.0° |
| N | C1 | C2 | H1 | 179.9° | 180.0° |
| N | C1 | N2 | H18 | 38.0° | 0.1° |
| C1 | N | C | H19 | 179.9° | 90.0° |
| C1 | N | C | H20 | 59.9° | 150.0° |
| C1 | N | C | H21 | 60.1° | 30.0° |
| C2 | C1 | N | N1 | 0.0° | 0.1° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | N1 | 0.1° | 0.0° |
| C1 | C2 | C3 | H2 | 179.9° | 179.9° |
| C2 | C1 | N2 | H18 | 142.2° | 179.7° |
| N | N1 | C3 | C2 | 0.1° | 0.0° |
| N | N1 | C3 | H2 | 179.9° | 179.9° |
| N1 | N | C | H19 | 0.0° | 90.1° |
| N1 | N | C | H20 | 120.0° | 29.9° |
| N1 | N | C | H21 | 120.0° | 149.9° |
| C2 | C3 | N1 | H2 | 180.0° | 179.9° |
| N1 | C3 | C2 | H1 | 179.9° | 180.0° |
| H1 | C2 | C3 | H2 | 0.1° | 0.1° |
| H4 | C12 | C13 | H6 | 43.7° | 165.7° |
| H4 | C12 | C13 | H7 | 162.8° | 47.5° |
| H5 | C12 | C13 | H6 | 76.7° | 45.4° |
| H5 | C12 | C13 | H7 | 42.3° | 72.8° |
| H8 | C15 | C16 | H10 | 63.4° | 65.0° |
| H8 | C15 | C16 | H11 | 56.6° | 175.0° |
| H9 | C15 | C16 | H10 | 178.6° | 55.0° |
| H9 | C15 | C16 | H11 | 61.4° | 65.0° |
| H12 | C17 | H13 | H14 | 120.0° | 120.0° |
| H16 | C6 | C5 | H17 | 0.0° | 0.0° |
| H19 | C | H20 | H21 | 120.0° | 120.0° |
