8XN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | O1 | sing | 1.43Å | 1.39Å | |
| O1 | C13 | sing | 1.43Å | 1.40Å | |
| O | C11 | doub | 1.22Å | 1.22Å | |
| C | C1 | sing | 1.51Å | 1.51Å | |
| C13 | C12 | sing | 1.53Å | 1.51Å | |
| C6 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C5 | doub | 1.37Å | 1.38Å | Aromatic |
| C11 | C7 | sing | 1.47Å | 1.44Å | |
| C11 | N3 | sing | 1.35Å | 1.38Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | N | sing | 1.32Å | 1.34Å | Aromatic |
| C12 | N3 | sing | 1.47Å | 1.47Å | |
| C7 | C8 | doub | 1.39Å | 1.36Å | Aromatic |
| N3 | C10 | sing | 1.46Å | 1.50Å | |
| C15 | C10 | sing | 1.53Å | 1.54Å | |
| C5 | C4 | sing | 1.48Å | 1.47Å | |
| C5 | N2 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| N | C3 | doub | 1.33Å | 1.34Å | Aromatic |
| C10 | C9 | sing | 1.53Å | 1.56Å | |
| N1 | C3 | sing | 1.32Å | 1.36Å | Aromatic |
| C8 | N2 | sing | 1.33Å | 1.36Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C3 | N4 | sing | 1.39Å | 1.39Å | |
| N4 | C16 | sing | 1.39Å | 1.39Å | |
| C19 | N6 | sing | 1.47Å | 1.46Å | |
| C16 | N6 | sing | 1.35Å | 1.35Å | Aromatic |
| C16 | C17 | doub | 1.36Å | 1.38Å | Aromatic |
| N6 | N5 | sing | 1.40Å | 1.37Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.38Å | Aromatic |
| N5 | C18 | doub | 1.31Å | 1.33Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | 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 | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C6 | H18 | sing | 1.08Å | 1.08Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| C | H21 | sing | 1.09Å | 1.10Å | |
| C | H22 | sing | 1.09Å | 1.10Å | |
| N4 | H23 | sing | 0.97Å | 1.00Å | |
| C18 | H24 | sing | 1.08Å | 1.08Å | |
| C17 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | O1 | C13 | 111.7° | 114.0° |
| O1 | C14 | H9 | 109.5° | 109.4° |
| O1 | C14 | H10 | 109.5° | 109.5° |
| O1 | C14 | H11 | 109.4° | 109.5° |
| O1 | C13 | C12 | 110.7° | 109.5° |
| O1 | C13 | H7 | 109.2° | 109.5° |
| O1 | C13 | H8 | 109.2° | 109.5° |
| O | C11 | C7 | 120.3° | 121.7° |
| O | C11 | N3 | 123.2° | 121.7° |
| C | C1 | C2 | 120.2° | 120.8° |
| C | C1 | C4 | 124.0° | 120.8° |
| C1 | C | H20 | 109.5° | 109.5° |
| C1 | C | H21 | 109.5° | 109.5° |
| C1 | C | H22 | 109.4° | 109.5° |
| C13 | C12 | N3 | 115.1° | 109.4° |
| C13 | C12 | H5 | 108.0° | 109.5° |
| C13 | C12 | H6 | 108.1° | 109.5° |
| C12 | C13 | H7 | 109.2° | 109.4° |
| C12 | C13 | H8 | 109.2° | 109.5° |
| C7 | C6 | C5 | 107.6° | 106.7° |
| C6 | C7 | C11 | 132.2° | 131.8° |
| C6 | C7 | C8 | 107.0° | 107.5° |
| C7 | C6 | H18 | 126.2° | 126.6° |
| C6 | C5 | C4 | 134.6° | 125.8° |
| C6 | C5 | N2 | 107.5° | 108.5° |
| C5 | C6 | H18 | 126.2° | 126.6° |
| C7 | C11 | N3 | 116.0° | 116.6° |
| C11 | C7 | C8 | 120.8° | 120.7° |
| C11 | N3 | C12 | 118.6° | 118.7° |
| C11 | N3 | C10 | 123.2° | 122.7° |
| C2 | C1 | C4 | 115.7° | 118.5° |
| C1 | C2 | N | 124.4° | 119.3° |
| C1 | C2 | H1 | 117.8° | 120.4° |
| C1 | C4 | C5 | 124.4° | 120.6° |
| C1 | C4 | N1 | 122.1° | 118.9° |
| C2 | N | C3 | 114.9° | 121.0° |
| N | C2 | H1 | 117.8° | 120.3° |
| C12 | N3 | C10 | 118.2° | 118.7° |
| N3 | C12 | H5 | 108.1° | 109.5° |
| N3 | C12 | H6 | 108.0° | 109.4° |
| C7 | C8 | N2 | 109.4° | 108.1° |
| C7 | C8 | C9 | 122.9° | 121.0° |
| N3 | C10 | C15 | 112.4° | 108.7° |
| N3 | C10 | C9 | 110.2° | 112.9° |
| N3 | C10 | H4 | 108.9° | 108.7° |
| C15 | C10 | C9 | 108.7° | 108.8° |
| C15 | C10 | H4 | 108.3° | 108.8° |
| C10 | C15 | H12 | 109.5° | 109.4° |
| C10 | C15 | H13 | 109.5° | 109.4° |
| C10 | C15 | H14 | 109.5° | 109.4° |
| C4 | C5 | N2 | 117.9° | 125.8° |
| C5 | C4 | N1 | 113.5° | 120.5° |
| C5 | N2 | C8 | 108.5° | 109.2° |
| C5 | N2 | H19 | 125.7° | 125.3° |
| C4 | N1 | C3 | 116.3° | 120.6° |
| N | C3 | N1 | 126.5° | 121.7° |
| N | C3 | N4 | 117.2° | 119.1° |
| C10 | C9 | C8 | 107.8° | 108.8° |
| C10 | C9 | H2 | 109.9° | 109.6° |
| C10 | C9 | H3 | 109.9° | 109.7° |
| C9 | C10 | H4 | 108.2° | 108.8° |
| N1 | C3 | N4 | 116.3° | 119.1° |
| N2 | C8 | C9 | 127.8° | 130.9° |
| C8 | N2 | H19 | 125.7° | 125.4° |
| C8 | C9 | H2 | 109.9° | 109.6° |
| C8 | C9 | H3 | 109.9° | 109.6° |
| C3 | N4 | C16 | 130.9° | 120.0° |
| C3 | N4 | H23 | 114.6° | 120.0° |
| N4 | C16 | N6 | 120.1° | 126.2° |
| N4 | C16 | C17 | 132.4° | 126.3° |
| C16 | N4 | H23 | 114.5° | 120.0° |
| C19 | N6 | C16 | 129.7° | 126.0° |
| C19 | N6 | N5 | 119.4° | 126.0° |
| N6 | C19 | H15 | 109.5° | 109.5° |
| N6 | C19 | H16 | 109.5° | 109.5° |
| N6 | C19 | H17 | 109.5° | 109.5° |
| N6 | C16 | C17 | 107.5° | 107.5° |
| C16 | N6 | N5 | 111.0° | 107.9° |
| C16 | C17 | C18 | 104.6° | 107.9° |
| C16 | C17 | H25 | 127.7° | 126.0° |
| N6 | N5 | C18 | 104.5° | 108.4° |
| C17 | C18 | N5 | 112.4° | 108.3° |
| C17 | C18 | H24 | 123.8° | 125.9° |
| C18 | C17 | H25 | 127.7° | 126.1° |
| N5 | C18 | H24 | 123.8° | 125.8° |
| H2 | C9 | H3 | 109.5° | 109.6° |
| H5 | C12 | H6 | 109.5° | 109.4° |
| H7 | C13 | H8 | 109.5° | 109.5° |
| H9 | C14 | H10 | 109.5° | 109.5° |
| H9 | C14 | H11 | 109.5° | 109.4° |
| H10 | C14 | H11 | 109.5° | 109.5° |
| H12 | C15 | H13 | 109.5° | 109.5° |
| H12 | C15 | H14 | 109.5° | 109.5° |
| H13 | C15 | H14 | 109.5° | 109.5° |
| H15 | C19 | H16 | 109.5° | 109.4° |
| H15 | C19 | H17 | 109.5° | 109.4° |
| H16 | C19 | H17 | 109.5° | 109.5° |
| H20 | C | H21 | 109.4° | 109.4° |
| H20 | C | H22 | 109.5° | 109.4° |
| H21 | C | H22 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | O1 | C13 | C12 | 153.6° | 179.9° |
| C14 | O1 | C13 | H7 | 86.2° | 60.0° |
| C14 | O1 | C13 | H8 | 33.4° | 60.0° |
| O1 | C14 | H9 | H10 | 120.0° | 120.0° |
| O1 | C14 | H9 | H11 | 120.0° | 120.0° |
| O1 | C14 | H10 | H11 | 120.0° | 120.0° |
| O1 | C13 | C12 | H7 | 120.2° | 120.0° |
| O1 | C13 | C12 | H8 | 120.2° | 120.0° |
| O1 | C13 | C12 | N3 | 67.1° | 65.4° |
| O1 | C13 | C12 | H5 | 53.7° | 174.6° |
| O1 | C13 | C12 | H6 | 172.1° | 54.6° |
| O1 | C13 | H7 | H8 | 119.4° | 120.0° |
| C13 | O1 | C14 | H9 | 180.0° | 60.0° |
| C13 | O1 | C14 | H10 | 60.0° | 180.0° |
| C13 | O1 | C14 | H11 | 60.0° | 60.0° |
| O | C11 | C7 | C6 | 10.9° | 12.5° |
| O | C11 | C7 | N3 | 172.1° | 180.0° |
| O | C11 | N3 | C12 | 12.6° | 8.0° |
| O | C11 | C7 | C8 | 169.7° | 167.2° |
| O | C11 | N3 | C10 | 170.5° | 171.9° |
| C | C1 | C2 | C4 | 179.5° | 179.8° |
| C | C1 | C2 | N | 179.7° | 179.8° |
| C | C1 | C4 | C5 | 1.0° | 0.3° |
| C | C1 | C4 | N1 | 179.3° | 179.8° |
| C | C1 | C2 | H1 | 0.3° | 0.3° |
| C1 | C | H20 | H21 | 120.0° | 120.0° |
| C1 | C | H20 | H22 | 120.0° | 120.1° |
| C1 | C | H21 | H22 | 120.0° | 120.1° |
| C13 | C12 | N3 | C11 | 108.6° | 95.0° |
| C13 | C12 | N3 | H5 | 120.8° | 120.0° |
| C13 | C12 | N3 | H6 | 120.8° | 120.0° |
| C13 | C12 | N3 | C10 | 74.4° | 85.1° |
| C13 | C12 | H5 | H6 | 117.5° | 120.0° |
| C12 | C13 | H7 | H8 | 119.5° | 120.0° |
| C7 | C6 | C5 | H18 | 180.0° | 179.9° |
| C6 | C7 | C11 | C8 | 179.5° | 179.7° |
| C6 | C7 | C11 | N3 | 161.2° | 167.5° |
| C7 | C6 | C5 | C4 | 179.6° | 179.9° |
| C7 | C6 | C5 | N2 | 0.1° | 0.3° |
| C6 | C7 | C8 | N2 | 0.2° | 0.1° |
| C6 | C7 | C8 | C9 | 179.6° | 180.0° |
| C5 | C6 | C7 | C11 | 179.7° | 179.6° |
| C6 | C5 | C4 | C1 | 18.6° | 140.8° |
| C5 | C6 | C7 | C8 | 0.2° | 0.1° |
| C6 | C5 | C4 | N2 | 179.6° | 179.6° |
| C6 | C5 | C4 | N1 | 163.0° | 39.3° |
| C6 | C5 | N2 | C8 | 0.1° | 0.3° |
| C6 | C5 | N2 | H19 | 179.9° | 179.9° |
| C7 | C11 | N3 | C12 | 175.5° | 172.0° |
| C7 | C11 | N3 | C10 | 1.4° | 8.1° |
| C11 | C7 | C8 | N2 | 179.8° | 179.8° |
| C11 | C7 | C8 | C9 | 0.0° | 0.3° |
| C11 | C7 | C6 | H18 | 0.3° | 0.4° |
| C11 | N3 | C12 | C10 | 177.1° | 179.9° |
| N3 | C11 | C7 | C8 | 18.2° | 12.8° |
| C11 | N3 | C10 | C15 | 86.2° | 81.7° |
| C11 | N3 | C10 | C9 | 35.3° | 39.2° |
| C11 | N3 | C10 | H4 | 153.7° | 160.1° |
| C11 | N3 | C12 | H5 | 12.3° | 145.0° |
| C11 | N3 | C12 | H6 | 130.6° | 25.0° |
| C1 | C2 | N | H1 | 180.0° | 179.9° |
| C2 | C1 | C4 | C5 | 178.5° | 180.0° |
| C2 | C1 | C4 | N1 | 0.1° | 0.0° |
| C1 | C2 | N | C3 | 0.4° | 0.0° |
| C2 | C1 | C | H20 | 90.3° | 94.5° |
| C2 | C1 | C | H21 | 149.8° | 145.5° |
| C2 | C1 | C | H22 | 29.7° | 25.5° |
| C4 | C1 | C2 | N | 0.3° | 0.0° |
| C1 | C4 | C5 | N1 | 178.5° | 180.0° |
| C1 | C4 | C5 | N2 | 161.0° | 38.8° |
| C1 | C4 | N1 | C3 | 0.3° | 0.0° |
| C4 | C1 | C2 | H1 | 179.7° | 179.9° |
| C4 | C1 | C | H20 | 90.3° | 85.7° |
| C4 | C1 | C | H21 | 29.7° | 34.3° |
| C4 | C1 | C | H22 | 149.7° | 154.3° |
| C2 | N | C3 | N1 | 0.3° | 0.0° |
| C2 | N | C3 | N4 | 179.5° | 180.0° |
| C12 | N3 | C10 | C15 | 96.8° | 98.2° |
| C12 | N3 | C10 | C9 | 141.7° | 140.9° |
| C12 | N3 | C10 | H4 | 23.2° | 20.0° |
| N3 | C12 | H5 | H6 | 117.4° | 120.0° |
| N3 | C12 | C13 | H7 | 172.7° | 174.6° |
| N3 | C12 | C13 | H8 | 53.1° | 54.7° |
| C7 | C8 | N2 | C5 | 0.2° | 0.2° |
| C7 | C8 | C9 | C10 | 33.5° | 29.1° |
| C7 | C8 | N2 | C9 | 179.7° | 179.9° |
| C7 | C8 | C9 | H2 | 86.2° | 148.9° |
| C7 | C8 | C9 | H3 | 153.3° | 90.9° |
| C8 | C7 | C6 | H18 | 179.8° | 179.8° |
| C7 | C8 | N2 | H19 | 179.8° | 179.9° |
| N3 | C10 | C15 | C9 | 122.3° | 123.3° |
| N3 | C10 | C15 | H4 | 120.3° | 118.2° |
| N3 | C10 | C9 | H4 | 118.9° | 120.9° |
| N3 | C10 | C9 | C8 | 47.5° | 46.5° |
| N3 | C10 | C9 | H2 | 72.2° | 166.3° |
| N3 | C10 | C9 | H3 | 167.3° | 73.4° |
| C10 | N3 | C12 | H5 | 164.8° | 34.9° |
| C10 | N3 | C12 | H6 | 46.5° | 154.9° |
| N3 | C10 | C15 | H12 | 180.0° | 176.6° |
| N3 | C10 | C15 | H13 | 60.0° | 56.7° |
| N3 | C10 | C15 | H14 | 60.0° | 63.3° |
| C15 | C10 | C9 | H4 | 117.4° | 118.4° |
| C15 | C10 | C9 | C8 | 76.2° | 74.3° |
| C15 | C10 | C9 | H2 | 164.1° | 45.5° |
| C15 | C10 | C9 | H3 | 43.6° | 165.8° |
| C10 | C15 | H12 | H13 | 120.0° | 119.9° |
| C10 | C15 | H12 | H14 | 120.0° | 120.0° |
| C10 | C15 | H13 | H14 | 120.0° | 120.0° |
| C5 | C4 | N1 | C3 | 178.8° | 180.0° |
| C4 | C5 | N2 | C8 | 179.7° | 180.0° |
| C4 | C5 | C6 | H18 | 0.4° | 0.0° |
| C4 | C5 | N2 | H19 | 0.2° | 0.4° |
| N2 | C5 | C4 | N1 | 17.5° | 141.1° |
| C5 | N2 | C8 | H19 | 180.0° | 179.6° |
| C5 | N2 | C8 | C9 | 179.6° | 179.9° |
| N2 | C5 | C6 | H18 | 179.9° | 179.7° |
| C4 | N1 | C3 | N | 0.1° | 0.0° |
| C4 | N1 | C3 | N4 | 179.8° | 180.0° |
| N | C3 | N1 | N4 | 179.8° | 180.0° |
| N | C3 | N4 | C16 | 169.7° | 0.0° |
| C3 | N | C2 | H1 | 179.6° | 179.9° |
| N | C3 | N4 | H23 | 10.3° | 179.9° |
| C10 | C9 | C8 | N2 | 146.2° | 150.8° |
| C10 | C9 | C8 | H2 | 119.7° | 119.8° |
| C10 | C9 | C8 | H3 | 119.8° | 119.9° |
| C10 | C9 | H2 | H3 | 120.8° | 120.4° |
| C9 | C10 | C15 | H12 | 57.7° | 60.0° |
| C9 | C10 | C15 | H13 | 177.7° | 180.0° |
| C9 | C10 | C15 | H14 | 62.4° | 60.0° |
| N1 | C3 | N4 | C16 | 10.1° | 180.0° |
| N1 | C3 | N4 | H23 | 169.9° | 0.0° |
| N2 | C8 | C9 | H2 | 94.1° | 31.0° |
| N2 | C8 | C9 | H3 | 26.4° | 89.2° |
| C8 | C9 | H2 | H3 | 120.8° | 120.2° |
| C8 | C9 | C10 | H4 | 166.4° | 167.3° |
| C9 | C8 | N2 | H19 | 0.4° | 0.3° |
| C3 | N4 | C16 | H23 | 180.0° | 179.9° |
| C3 | N4 | C16 | N6 | 146.1° | 180.0° |
| C3 | N4 | C16 | C17 | 34.1° | 0.0° |
| N4 | C16 | N6 | C19 | 0.4° | 0.3° |
| N4 | C16 | N6 | C17 | 179.8° | 180.0° |
| N4 | C16 | N6 | N5 | 179.5° | 180.0° |
| N4 | C16 | C17 | C18 | 179.6° | 180.0° |
| N4 | C16 | C17 | H25 | 0.4° | 0.1° |
| C19 | N6 | C16 | N5 | 179.9° | 179.7° |
| C19 | N6 | C16 | C17 | 179.8° | 179.7° |
| C19 | N6 | N5 | C18 | 179.8° | 179.7° |
| N6 | C19 | H15 | H16 | 120.0° | 120.0° |
| N6 | C19 | H15 | H17 | 120.0° | 120.1° |
| N6 | C19 | H16 | H17 | 120.0° | 120.1° |
| N6 | C16 | C17 | C18 | 0.2° | 0.0° |
| C16 | N6 | N5 | C18 | 0.2° | 0.0° |
| C16 | N6 | C19 | H15 | 179.9° | 90.3° |
| C16 | N6 | C19 | H16 | 60.1° | 29.7° |
| C16 | N6 | C19 | H17 | 59.9° | 149.7° |
| N6 | C16 | N4 | H23 | 33.9° | 0.0° |
| N6 | C16 | C17 | H25 | 179.8° | 180.0° |
| C17 | C16 | N6 | N5 | 0.3° | 0.0° |
| C16 | C17 | C18 | H25 | 180.0° | 180.0° |
| C16 | C17 | C18 | N5 | 0.1° | 0.0° |
| C17 | C16 | N4 | H23 | 145.9° | 179.9° |
| C16 | C17 | C18 | H24 | 179.9° | 180.0° |
| N6 | N5 | C18 | C17 | 0.1° | 0.0° |
| N5 | N6 | C19 | H15 | 0.0° | 90.0° |
| N5 | N6 | C19 | H16 | 120.0° | 150.0° |
| N5 | N6 | C19 | H17 | 120.0° | 30.0° |
| N6 | N5 | C18 | H24 | 179.9° | 180.0° |
| C17 | C18 | N5 | H24 | 180.0° | 179.9° |
| N5 | C18 | C17 | H25 | 179.9° | 180.0° |
| H2 | C9 | C10 | H4 | 46.7° | 72.9° |
| H3 | C9 | C10 | H4 | 73.8° | 47.5° |
| H4 | C10 | C15 | H12 | 59.6° | 58.4° |
| H4 | C10 | C15 | H13 | 60.4° | 61.6° |
| H4 | C10 | C15 | H14 | 179.7° | 178.4° |
| H5 | C12 | C13 | H7 | 66.5° | 54.6° |
| H5 | C12 | C13 | H8 | 173.9° | 65.4° |
| H6 | C12 | C13 | H7 | 51.9° | 65.4° |
| H6 | C12 | C13 | H8 | 67.7° | 174.6° |
| H9 | C14 | H10 | H11 | 120.0° | 120.0° |
| H12 | C15 | H13 | H14 | 120.0° | 120.1° |
| H15 | C19 | H16 | H17 | 120.0° | 119.9° |
| H20 | C | H21 | H22 | 120.0° | 119.9° |
| H24 | C18 | C17 | H25 | 0.1° | 0.0° |
