8XK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | O1 | sing | 1.43Å | 1.41Å | |
| O1 | C17 | sing | 1.43Å | 1.41Å | |
| C17 | C16 | sing | 1.53Å | 1.51Å | |
| O | C15 | doub | 1.22Å | 1.23Å | |
| C16 | N6 | sing | 1.47Å | 1.47Å | |
| C15 | C10 | sing | 1.47Å | 1.47Å | |
| C15 | N6 | sing | 1.35Å | 1.36Å | |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.43Å | Aromatic |
| C9 | C8 | doub | 1.36Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| N6 | C14 | sing | 1.46Å | 1.47Å | |
| C8 | C7 | sing | 1.48Å | 1.48Å | |
| C8 | N5 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | N4 | doub | 1.33Å | 1.34Å | Aromatic |
| C11 | N5 | sing | 1.33Å | 1.38Å | Aromatic |
| C11 | C13 | sing | 1.51Å | 1.50Å | |
| N3 | C4 | doub | 1.33Å | 1.34Å | Aromatic |
| N5 | C12 | sing | 1.47Å | 1.47Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| N4 | C4 | sing | 1.32Å | 1.35Å | Aromatic |
| C4 | N2 | sing | 1.39Å | 1.39Å | |
| N2 | C1 | sing | 1.39Å | 1.43Å | |
| C | N | sing | 1.46Å | 1.46Å | |
| C1 | N | sing | 1.35Å | 1.35Å | Aromatic |
| C1 | C2 | doub | 1.36Å | 1.39Å | Aromatic |
| N | N1 | sing | 1.40Å | 1.36Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.39Å | 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 | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C6 | H18 | sing | 1.08Å | 1.08Å | |
| C5 | H19 | sing | 1.08Å | 1.08Å | |
| N2 | H20 | sing | 0.97Å | 1.00Å | |
| C | H21 | sing | 1.09Å | 1.10Å | |
| C | H22 | sing | 1.09Å | 1.10Å | |
| C | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | O1 | C17 | 112.0° | 114.0° |
| O1 | C18 | H15 | 109.5° | 109.4° |
| O1 | C18 | H16 | 109.5° | 109.5° |
| O1 | C18 | H17 | 109.5° | 109.5° |
| O1 | C17 | C16 | 108.5° | 109.5° |
| O1 | C17 | H13 | 109.7° | 109.5° |
| O1 | C17 | H14 | 109.7° | 109.5° |
| C17 | C16 | N6 | 114.8° | 109.4° |
| C17 | C16 | H11 | 108.1° | 109.5° |
| C17 | C16 | H12 | 108.1° | 109.5° |
| C16 | C17 | H13 | 109.7° | 109.4° |
| C16 | C17 | H14 | 109.7° | 109.5° |
| O | C15 | C10 | 122.4° | 121.7° |
| O | C15 | N6 | 123.1° | 121.7° |
| C16 | N6 | C15 | 120.3° | 118.6° |
| C16 | N6 | C14 | 116.4° | 118.7° |
| N6 | C16 | H11 | 108.1° | 109.5° |
| N6 | C16 | H12 | 108.1° | 109.4° |
| C10 | C15 | N6 | 114.2° | 116.6° |
| C15 | C10 | C9 | 133.4° | 131.8° |
| C15 | C10 | C11 | 120.6° | 120.7° |
| C15 | N6 | C14 | 122.9° | 122.7° |
| C5 | C6 | C7 | 116.4° | 118.4° |
| C6 | C5 | N3 | 123.5° | 119.3° |
| C5 | C6 | H18 | 121.8° | 120.8° |
| C6 | C5 | H19 | 118.3° | 120.3° |
| C6 | C7 | C8 | 120.9° | 120.5° |
| C6 | C7 | N4 | 122.0° | 118.9° |
| C7 | C6 | H18 | 121.8° | 120.8° |
| C5 | N3 | C4 | 115.2° | 121.1° |
| N3 | C5 | H19 | 118.3° | 120.3° |
| C10 | C9 | C8 | 108.2° | 106.8° |
| C9 | C10 | C11 | 106.1° | 107.4° |
| C10 | C9 | H3 | 125.9° | 126.6° |
| C9 | C8 | C7 | 124.4° | 125.8° |
| C9 | C8 | N5 | 108.1° | 108.5° |
| C8 | C9 | H3 | 125.9° | 126.6° |
| C10 | C11 | N5 | 110.1° | 108.1° |
| C10 | C11 | C13 | 124.1° | 121.0° |
| N6 | C14 | C13 | 111.9° | 113.0° |
| N6 | C14 | H9 | 108.9° | 108.8° |
| N6 | C14 | H10 | 108.9° | 108.9° |
| C7 | C8 | N5 | 127.5° | 125.7° |
| C8 | C7 | N4 | 117.0° | 120.6° |
| C8 | N5 | C11 | 107.4° | 109.1° |
| C8 | N5 | C12 | 126.5° | 125.4° |
| C7 | N4 | C4 | 116.5° | 120.6° |
| N5 | C11 | C13 | 125.7° | 130.8° |
| C11 | N5 | C12 | 126.0° | 125.5° |
| C11 | C13 | C14 | 107.4° | 108.8° |
| C11 | C13 | H7 | 110.0° | 109.6° |
| C11 | C13 | H8 | 110.0° | 109.6° |
| N3 | C4 | N4 | 126.2° | 121.7° |
| N3 | C4 | N2 | 118.0° | 119.1° |
| N5 | C12 | H4 | 109.5° | 109.5° |
| N5 | C12 | H5 | 109.5° | 109.4° |
| N5 | C12 | H6 | 109.5° | 109.5° |
| C14 | C13 | H7 | 110.0° | 109.6° |
| C14 | C13 | H8 | 110.0° | 109.6° |
| C13 | C14 | H9 | 108.9° | 108.8° |
| C13 | C14 | H10 | 108.9° | 108.8° |
| N4 | C4 | N2 | 115.8° | 119.2° |
| C4 | N2 | C1 | 126.0° | 120.0° |
| C4 | N2 | H20 | 117.0° | 120.0° |
| N2 | C1 | N | 122.3° | 126.2° |
| N2 | C1 | C2 | 130.8° | 126.3° |
| C1 | N2 | H20 | 117.0° | 120.0° |
| C | N | C1 | 129.6° | 126.0° |
| C | N | N1 | 118.5° | 126.1° |
| N | C | H21 | 109.5° | 109.5° |
| N | C | H22 | 109.5° | 109.5° |
| N | C | H23 | 109.4° | 109.5° |
| N | C1 | C2 | 106.9° | 107.5° |
| C1 | N | N1 | 111.8° | 107.9° |
| C1 | C2 | C3 | 104.3° | 107.9° |
| C1 | C2 | H1 | 127.9° | 126.1° |
| N | N1 | C3 | 104.4° | 108.4° |
| C2 | C3 | N1 | 112.6° | 108.3° |
| C3 | C2 | H1 | 127.8° | 126.1° |
| C2 | C3 | H2 | 123.7° | 125.8° |
| N1 | C3 | H2 | 123.7° | 125.8° |
| H4 | C12 | H5 | 109.5° | 109.5° |
| H4 | C12 | H6 | 109.4° | 109.5° |
| H5 | C12 | H6 | 109.5° | 109.4° |
| H7 | C13 | H8 | 109.5° | 109.7° |
| H9 | C14 | H10 | 109.5° | 108.6° |
| H11 | C16 | H12 | 109.5° | 109.5° |
| H13 | C17 | H14 | 109.5° | 109.4° |
| H15 | C18 | H16 | 109.5° | 109.5° |
| H15 | C18 | H17 | 109.5° | 109.5° |
| H16 | C18 | H17 | 109.5° | 109.5° |
| H21 | C | H22 | 109.5° | 109.5° |
| H21 | C | H23 | 109.5° | 109.4° |
| H22 | C | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | O1 | C17 | C16 | 179.3° | 180.0° |
| C18 | O1 | C17 | H13 | 60.8° | 60.0° |
| C18 | O1 | C17 | H14 | 59.5° | 60.0° |
| O1 | C18 | H15 | H16 | 120.0° | 120.0° |
| O1 | C18 | H15 | H17 | 120.0° | 120.0° |
| O1 | C18 | H16 | H17 | 120.0° | 120.0° |
| O1 | C17 | C16 | H13 | 119.8° | 120.0° |
| O1 | C17 | C16 | H14 | 119.9° | 120.0° |
| O1 | C17 | C16 | N6 | 57.4° | 65.0° |
| O1 | C17 | C16 | H11 | 178.2° | 55.0° |
| O1 | C17 | C16 | H12 | 63.3° | 175.0° |
| O1 | C17 | H13 | H14 | 120.4° | 120.0° |
| C17 | O1 | C18 | H15 | 180.0° | 180.0° |
| C17 | O1 | C18 | H16 | 60.0° | 60.0° |
| C17 | O1 | C18 | H17 | 60.0° | 60.1° |
| C17 | C16 | N6 | H11 | 120.8° | 120.0° |
| C17 | C16 | N6 | H12 | 120.8° | 120.0° |
| C17 | C16 | N6 | C15 | 79.2° | 90.3° |
| C17 | C16 | N6 | C14 | 107.2° | 90.0° |
| C17 | C16 | H11 | H12 | 117.6° | 120.1° |
| C16 | C17 | H13 | H14 | 120.4° | 119.9° |
| O | C15 | N6 | C16 | 19.4° | 8.4° |
| O | C15 | C10 | N6 | 173.7° | 179.9° |
| O | C15 | C10 | C9 | 0.2° | 12.7° |
| O | C15 | C10 | C11 | 179.4° | 167.1° |
| O | C15 | N6 | C14 | 153.7° | 171.9° |
| C16 | N6 | C15 | C10 | 167.0° | 171.7° |
| C16 | N6 | C15 | C14 | 173.1° | 179.7° |
| C16 | N6 | C14 | C13 | 137.9° | 140.6° |
| C16 | N6 | C14 | H9 | 101.8° | 98.5° |
| C16 | N6 | C14 | H10 | 17.5° | 19.7° |
| N6 | C16 | H11 | H12 | 117.6° | 119.9° |
| N6 | C16 | C17 | H13 | 62.4° | 174.9° |
| N6 | C16 | C17 | H14 | 177.3° | 55.0° |
| C15 | C10 | C9 | C11 | 179.6° | 179.8° |
| C15 | C10 | C9 | C8 | 178.6° | 179.8° |
| C10 | C15 | N6 | C14 | 19.9° | 8.0° |
| C15 | C10 | C11 | N5 | 179.8° | 179.8° |
| C15 | C10 | C11 | C13 | 3.1° | 0.4° |
| C15 | C10 | C9 | H3 | 1.4° | 0.2° |
| N6 | C15 | C10 | C9 | 173.5° | 167.2° |
| N6 | C15 | C10 | C11 | 7.0° | 13.0° |
| C15 | N6 | C14 | C13 | 48.8° | 39.1° |
| C15 | N6 | C14 | H9 | 71.6° | 81.8° |
| C15 | N6 | C14 | H10 | 169.1° | 160.0° |
| C15 | N6 | C16 | H11 | 41.5° | 29.7° |
| C15 | N6 | C16 | H12 | 160.0° | 149.7° |
| C5 | C6 | C7 | H18 | 180.0° | 180.0° |
| C6 | C5 | N3 | H19 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 176.1° | 179.7° |
| C5 | C6 | C7 | N4 | 0.3° | 0.0° |
| C6 | C5 | N3 | C4 | 3.3° | 0.0° |
| C7 | C6 | C5 | N3 | 3.4° | 0.0° |
| C6 | C7 | C8 | C9 | 14.3° | 8.6° |
| C6 | C7 | C8 | N4 | 176.6° | 179.7° |
| C6 | C7 | C8 | N5 | 168.0° | 171.3° |
| C6 | C7 | N4 | C4 | 2.4° | 0.0° |
| C7 | C6 | C5 | H19 | 176.6° | 180.0° |
| C5 | N3 | C4 | N4 | 0.3° | 0.0° |
| C5 | N3 | C4 | N2 | 179.1° | 179.9° |
| N3 | C5 | C6 | H18 | 176.6° | 180.0° |
| C10 | C9 | C8 | H3 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 179.8° | 179.9° |
| C10 | C9 | C8 | N5 | 2.2° | 0.0° |
| C9 | C10 | C11 | N5 | 0.5° | 0.1° |
| C9 | C10 | C11 | C13 | 177.2° | 179.8° |
| C8 | C9 | C10 | C11 | 1.0° | 0.1° |
| C9 | C8 | C7 | N5 | 177.7° | 179.9° |
| C9 | C8 | C7 | N4 | 162.3° | 171.0° |
| C9 | C8 | N5 | C11 | 2.5° | 0.1° |
| C9 | C8 | N5 | C12 | 179.5° | 179.9° |
| C10 | C11 | N5 | C8 | 1.8° | 0.1° |
| C10 | C11 | N5 | C13 | 176.7° | 179.9° |
| C10 | C11 | N5 | C12 | 178.9° | 179.9° |
| C10 | C11 | C13 | C14 | 23.9° | 29.0° |
| C11 | C10 | C9 | H3 | 179.0° | 179.9° |
| C10 | C11 | C13 | H7 | 95.8° | 90.8° |
| C10 | C11 | C13 | H8 | 143.6° | 148.8° |
| N6 | C14 | C13 | C11 | 45.6° | 46.4° |
| N6 | C14 | C13 | H9 | 120.3° | 120.9° |
| N6 | C14 | C13 | H10 | 120.4° | 121.0° |
| N6 | C14 | C13 | H7 | 74.0° | 73.3° |
| N6 | C14 | C13 | H8 | 165.3° | 166.3° |
| N6 | C14 | H9 | H10 | 118.9° | 118.3° |
| C14 | N6 | C16 | H11 | 132.0° | 149.9° |
| C14 | N6 | C16 | H12 | 13.6° | 30.0° |
| C7 | C8 | N5 | C11 | 179.5° | 180.0° |
| C7 | C8 | N5 | C12 | 2.5° | 0.0° |
| C8 | C7 | N4 | C4 | 179.0° | 179.7° |
| C7 | C8 | C9 | H3 | 0.2° | 0.1° |
| C8 | C7 | C6 | H18 | 3.9° | 0.3° |
| N5 | C8 | C7 | N4 | 15.4° | 9.0° |
| C8 | N5 | C11 | C12 | 177.0° | 180.0° |
| C8 | N5 | C11 | C13 | 178.5° | 179.8° |
| N5 | C8 | C9 | H3 | 177.9° | 180.0° |
| C8 | N5 | C12 | H4 | 180.0° | 90.1° |
| C8 | N5 | C12 | H5 | 60.0° | 149.9° |
| C8 | N5 | C12 | H6 | 60.0° | 30.0° |
| C7 | N4 | C4 | N3 | 2.5° | 0.0° |
| C7 | N4 | C4 | N2 | 178.1° | 180.0° |
| N4 | C7 | C6 | H18 | 179.7° | 180.0° |
| N5 | C11 | C13 | C14 | 152.3° | 150.9° |
| C11 | N5 | C12 | H4 | 3.5° | 90.0° |
| C11 | N5 | C12 | H5 | 116.5° | 30.1° |
| C11 | N5 | C12 | H6 | 123.5° | 150.0° |
| N5 | C11 | C13 | H7 | 88.0° | 89.3° |
| N5 | C11 | C13 | H8 | 32.6° | 31.1° |
| C13 | C11 | N5 | C12 | 4.5° | 0.2° |
| C11 | C13 | C14 | H7 | 119.7° | 119.8° |
| C11 | C13 | C14 | H8 | 119.7° | 119.8° |
| C11 | C13 | H7 | H8 | 121.0° | 120.4° |
| C11 | C13 | C14 | H9 | 74.7° | 74.4° |
| C11 | C13 | C14 | H10 | 166.0° | 167.4° |
| N3 | C4 | N4 | N2 | 179.4° | 179.9° |
| N3 | C4 | N2 | C1 | 168.3° | 0.0° |
| C4 | N3 | C5 | H19 | 176.7° | 180.0° |
| N3 | C4 | N2 | H20 | 11.7° | 180.0° |
| N5 | C12 | H4 | H5 | 120.0° | 120.0° |
| N5 | C12 | H4 | H6 | 120.0° | 120.0° |
| N5 | C12 | H5 | H6 | 120.0° | 119.9° |
| C14 | C13 | H7 | H8 | 120.9° | 120.3° |
| C13 | C14 | H9 | H10 | 118.9° | 118.2° |
| N4 | C4 | N2 | C1 | 11.2° | 180.0° |
| N4 | C4 | N2 | H20 | 168.8° | 0.1° |
| C4 | N2 | C1 | H20 | 180.0° | 179.9° |
| C4 | N2 | C1 | N | 145.6° | 179.9° |
| C4 | N2 | C1 | C2 | 32.2° | 0.4° |
| N2 | C1 | N | C | 3.2° | 0.3° |
| N2 | C1 | N | C2 | 178.3° | 179.7° |
| N2 | C1 | N | N1 | 178.7° | 179.7° |
| N2 | C1 | C2 | C3 | 177.5° | 179.7° |
| N2 | C1 | C2 | H1 | 2.5° | 0.3° |
| C | N | C1 | N1 | 178.1° | 180.0° |
| C | N | C1 | C2 | 178.6° | 180.0° |
| C | N | N1 | C3 | 179.7° | 180.0° |
| N | C | H21 | H22 | 120.0° | 120.0° |
| N | C | H21 | H23 | 120.0° | 120.0° |
| N | C | H22 | H23 | 120.0° | 120.0° |
| N | C1 | C2 | C3 | 0.6° | 0.0° |
| C1 | N | N1 | C3 | 1.4° | 0.1° |
| N | C1 | C2 | H1 | 179.4° | 179.9° |
| N | C1 | N2 | H20 | 34.4° | 0.0° |
| C1 | N | C | H21 | 178.0° | 89.9° |
| C1 | N | C | H22 | 62.0° | 150.0° |
| C1 | N | C | H23 | 58.0° | 30.1° |
| C2 | C1 | N | N1 | 0.5° | 0.0° |
| C1 | C2 | C3 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | N1 | 1.5° | 0.0° |
| C1 | C2 | C3 | H2 | 178.5° | 180.0° |
| C2 | C1 | N2 | H20 | 147.8° | 179.7° |
| N | N1 | C3 | C2 | 1.8° | 0.1° |
| N | N1 | C3 | H2 | 178.3° | 180.0° |
| N1 | N | C | H21 | 0.0° | 90.0° |
| N1 | N | C | H22 | 120.0° | 30.0° |
| N1 | N | C | H23 | 120.0° | 150.0° |
| C2 | C3 | N1 | H2 | 180.0° | 179.9° |
| N1 | C3 | C2 | H1 | 178.5° | 180.0° |
| H1 | C2 | C3 | H2 | 1.5° | 0.1° |
| H4 | C12 | H5 | H6 | 119.9° | 120.1° |
| H7 | C13 | C14 | H9 | 165.6° | 165.8° |
| H7 | C13 | C14 | H10 | 46.3° | 47.6° |
| H8 | C13 | C14 | H9 | 45.0° | 45.4° |
| H8 | C13 | C14 | H10 | 74.3° | 72.8° |
| H11 | C16 | C17 | H13 | 58.3° | 65.0° |
| H11 | C16 | C17 | H14 | 62.0° | 175.0° |
| H12 | C16 | C17 | H13 | 176.8° | 55.0° |
| H12 | C16 | C17 | H14 | 56.5° | 64.9° |
| H15 | C18 | H16 | H17 | 120.0° | 120.0° |
| H18 | C6 | C5 | H19 | 3.4° | 0.0° |
| H21 | C | H22 | H23 | 120.0° | 120.0° |
