X8N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O26 | C25 | doub | 1.21Å | 1.22Å | |
| N3 | N2 | sing | 1.41Å | 1.34Å | Aromatic |
| N3 | N4 | doub | 1.29Å | 1.34Å | Aromatic |
| N2 | C1 | sing | 1.35Å | 1.30Å | Aromatic |
| O29 | C20 | doub | 1.21Å | 1.34Å | |
| C25 | C24 | sing | 1.51Å | 1.50Å | |
| C25 | N27 | sing | 1.35Å | 1.36Å | |
| O23 | C24 | sing | 1.43Å | 1.44Å | |
| O23 | C22 | sing | 1.43Å | 1.45Å | |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C24 | sing | 1.53Å | 1.55Å | |
| C6 | C7 | sing | 1.51Å | 1.53Å | |
| O21 | C20 | sing | 1.34Å | 1.22Å | |
| N4 | N5 | sing | 1.28Å | 1.42Å | Aromatic |
| C20 | C22 | sing | 1.51Å | 1.49Å | |
| C1 | N27 | sing | 1.39Å | 1.36Å | |
| C1 | N5 | doub | 1.31Å | 1.27Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C22 | C28 | sing | 1.53Å | 1.56Å | |
| C18 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | C13 | sing | 1.48Å | 1.49Å | |
| C10 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | CL19 | sing | 1.74Å | 1.75Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C28 | H9 | sing | 1.09Å | 1.10Å | |
| C28 | H10 | sing | 1.09Å | 1.10Å | |
| C28 | H11 | sing | 1.09Å | 1.10Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.08Å | 1.08Å | |
| C9 | H16 | sing | 1.08Å | 1.08Å | |
| O21 | H17 | sing | 0.97Å | 0.95Å | |
| N27 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O26 | C25 | C24 | 117.6° | 120.0° |
| O26 | C25 | N27 | 123.5° | 120.0° |
| N2 | N3 | N4 | 105.7° | 106.8° |
| N3 | N2 | C1 | 107.4° | 105.3° |
| N3 | N2 | H12 | 126.3° | 127.4° |
| N3 | N4 | N5 | 109.4° | 110.3° |
| N2 | C1 | N27 | 122.4° | 126.4° |
| N2 | C1 | N5 | 115.4° | 107.1° |
| C1 | N2 | H12 | 126.3° | 127.4° |
| O29 | C20 | O21 | 124.0° | 120.0° |
| O29 | C20 | C22 | 115.4° | 120.0° |
| C24 | C25 | N27 | 118.8° | 120.0° |
| C25 | C24 | O23 | 109.4° | 109.5° |
| C25 | C24 | C6 | 109.3° | 109.5° |
| C25 | C24 | H8 | 111.1° | 109.5° |
| C25 | N27 | C1 | 125.5° | 120.0° |
| C25 | N27 | H18 | 117.2° | 120.0° |
| C24 | O23 | C22 | 120.9° | 114.0° |
| O23 | C24 | C6 | 104.4° | 109.4° |
| O23 | C24 | H8 | 112.1° | 109.5° |
| O23 | C22 | C20 | 103.3° | 109.5° |
| O23 | C22 | C28 | 119.8° | 109.4° |
| O23 | C22 | H7 | 108.4° | 109.5° |
| C11 | C12 | C7 | 120.3° | 120.1° |
| C12 | C11 | C10 | 120.6° | 119.9° |
| C12 | C11 | H1 | 119.7° | 120.1° |
| C11 | C12 | H2 | 119.9° | 119.9° |
| C12 | C7 | C6 | 118.9° | 119.9° |
| C12 | C7 | C8 | 119.9° | 120.2° |
| C7 | C12 | H2 | 119.9° | 120.0° |
| C24 | C6 | C7 | 110.3° | 109.5° |
| C6 | C24 | H8 | 110.4° | 109.5° |
| C24 | C6 | H13 | 109.2° | 109.5° |
| C24 | C6 | H14 | 109.3° | 109.5° |
| C6 | C7 | C8 | 121.2° | 119.9° |
| C7 | C6 | H13 | 109.3° | 109.5° |
| C7 | C6 | H14 | 109.3° | 109.4° |
| O21 | C20 | C22 | 120.5° | 120.0° |
| C20 | O21 | H17 | 109.5° | 117.0° |
| N4 | N5 | C1 | 102.1° | 110.5° |
| C20 | C22 | C28 | 110.1° | 109.5° |
| C20 | C22 | H7 | 107.8° | 109.5° |
| N27 | C1 | N5 | 122.1° | 126.4° |
| C1 | N27 | H18 | 117.2° | 120.0° |
| C11 | C10 | C13 | 119.6° | 120.1° |
| C11 | C10 | C9 | 119.0° | 119.8° |
| C10 | C11 | H1 | 119.7° | 120.0° |
| C7 | C8 | C9 | 119.8° | 120.1° |
| C7 | C8 | H15 | 120.1° | 119.9° |
| C28 | C22 | H7 | 107.0° | 109.5° |
| C22 | C28 | H9 | 109.5° | 109.5° |
| C22 | C28 | H10 | 109.5° | 109.5° |
| C22 | C28 | H11 | 109.5° | 109.5° |
| C17 | C18 | C13 | 122.0° | 119.9° |
| C18 | C17 | C16 | 119.1° | 120.1° |
| C18 | C17 | H5 | 120.5° | 119.9° |
| C17 | C18 | H6 | 119.0° | 120.1° |
| C18 | C13 | C10 | 121.0° | 120.2° |
| C18 | C13 | C14 | 118.3° | 119.7° |
| C13 | C18 | H6 | 119.0° | 120.0° |
| C13 | C10 | C9 | 121.2° | 120.2° |
| C10 | C13 | C14 | 120.5° | 120.1° |
| C10 | C9 | C8 | 120.5° | 119.9° |
| C10 | C9 | H16 | 119.8° | 120.0° |
| C9 | C8 | H15 | 120.1° | 119.9° |
| C8 | C9 | H16 | 119.7° | 120.1° |
| C17 | C16 | C15 | 119.7° | 120.2° |
| C17 | C16 | H4 | 120.1° | 119.9° |
| C16 | C17 | H5 | 120.5° | 119.9° |
| C13 | C14 | C15 | 120.0° | 119.8° |
| C13 | C14 | H3 | 120.0° | 120.1° |
| C16 | C15 | C14 | 120.9° | 120.1° |
| C16 | C15 | CL19 | 119.8° | 119.9° |
| C15 | C16 | H4 | 120.2° | 119.9° |
| C14 | C15 | CL19 | 119.3° | 119.9° |
| C15 | C14 | H3 | 120.0° | 120.1° |
| H9 | C28 | H10 | 109.5° | 109.5° |
| H9 | C28 | H11 | 109.4° | 109.4° |
| H10 | C28 | H11 | 109.5° | 109.5° |
| H13 | C6 | H14 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O26 | C25 | C24 | N27 | 179.2° | 180.0° |
| O26 | C25 | C24 | O23 | 27.6° | 5.0° |
| O26 | C25 | C24 | C6 | 86.0° | 115.0° |
| O26 | C25 | N27 | C1 | 0.5° | 0.0° |
| O26 | C25 | C24 | H8 | 151.9° | 125.0° |
| O26 | C25 | N27 | H18 | 179.5° | 180.0° |
| N3 | N2 | C1 | H12 | 180.0° | 179.9° |
| N2 | N3 | N4 | N5 | 0.9° | 0.2° |
| N3 | N2 | C1 | N27 | 180.0° | 180.0° |
| N3 | N2 | C1 | N5 | 2.4° | 0.3° |
| N4 | N3 | N2 | C1 | 1.9° | 0.0° |
| N3 | N4 | N5 | C1 | 0.5° | 0.4° |
| N4 | N3 | N2 | H12 | 178.1° | 180.0° |
| N2 | C1 | N27 | C25 | 24.2° | 0.3° |
| N2 | C1 | N5 | N4 | 1.8° | 0.4° |
| N2 | C1 | N27 | N5 | 177.4° | 179.7° |
| N2 | C1 | N27 | H18 | 155.8° | 179.7° |
| O29 | C20 | C22 | O23 | 127.0° | 5.0° |
| O29 | C20 | O21 | C22 | 177.3° | 180.0° |
| O29 | C20 | C22 | C28 | 103.9° | 115.0° |
| O29 | C20 | C22 | H7 | 12.4° | 125.0° |
| O29 | C20 | O21 | H17 | 0.0° | 0.0° |
| C25 | C24 | O23 | C6 | 116.9° | 120.0° |
| C25 | C24 | O23 | H8 | 123.6° | 120.0° |
| C25 | C24 | O23 | C22 | 115.8° | 90.1° |
| C25 | C24 | C6 | H8 | 122.5° | 120.0° |
| C25 | C24 | C6 | C7 | 70.4° | 175.0° |
| C24 | C25 | N27 | C1 | 178.7° | 180.0° |
| C25 | C24 | C6 | H13 | 169.4° | 65.0° |
| C25 | C24 | C6 | H14 | 49.7° | 55.0° |
| C24 | C25 | N27 | H18 | 1.3° | 0.0° |
| N27 | C25 | C24 | O23 | 153.1° | 175.0° |
| N27 | C25 | C24 | C6 | 93.2° | 65.0° |
| C25 | N27 | C1 | H18 | 180.0° | 180.0° |
| C25 | N27 | C1 | N5 | 158.4° | 180.0° |
| N27 | C25 | C24 | H8 | 28.9° | 54.9° |
| O23 | C24 | C6 | H8 | 120.6° | 120.0° |
| O23 | C24 | C6 | C7 | 172.7° | 65.0° |
| C24 | O23 | C22 | C20 | 117.0° | 150.0° |
| C24 | O23 | C22 | C28 | 5.8° | 90.0° |
| C24 | O23 | C22 | H7 | 128.9° | 30.0° |
| O23 | C24 | C6 | H13 | 52.5° | 55.0° |
| O23 | C24 | C6 | H14 | 67.2° | 175.0° |
| C22 | O23 | C24 | C6 | 127.4° | 150.0° |
| O23 | C22 | C20 | O21 | 50.6° | 175.1° |
| O23 | C22 | C20 | C28 | 129.1° | 119.9° |
| O23 | C22 | C20 | H7 | 114.6° | 120.0° |
| O23 | C22 | C28 | H7 | 123.7° | 120.0° |
| C22 | O23 | C24 | H8 | 7.8° | 30.0° |
| O23 | C22 | C28 | H9 | 180.0° | 60.1° |
| O23 | C22 | C28 | H10 | 60.0° | 60.0° |
| O23 | C22 | C28 | H11 | 60.0° | 180.0° |
| C11 | C12 | C7 | H2 | 180.0° | 180.0° |
| C11 | C12 | C7 | C6 | 179.7° | 179.9° |
| C12 | C11 | C10 | H1 | 180.0° | 179.7° |
| C11 | C12 | C7 | C8 | 1.7° | 0.0° |
| C12 | C11 | C10 | C13 | 175.7° | 179.7° |
| C12 | C11 | C10 | C9 | 0.3° | 0.1° |
| C12 | C7 | C6 | C24 | 105.9° | 90.0° |
| C12 | C7 | C6 | C8 | 178.6° | 179.9° |
| C7 | C12 | C11 | C10 | 0.9° | 0.0° |
| C12 | C7 | C8 | C9 | 1.4° | 0.0° |
| C7 | C12 | C11 | H1 | 179.2° | 179.7° |
| C12 | C7 | C6 | H13 | 134.0° | 30.1° |
| C12 | C7 | C6 | H14 | 14.3° | 150.0° |
| C12 | C7 | C8 | H15 | 178.6° | 180.0° |
| C24 | C6 | C7 | H13 | 120.1° | 120.1° |
| C24 | C6 | C7 | H14 | 120.1° | 120.0° |
| C24 | C6 | C7 | C8 | 75.5° | 89.9° |
| C24 | C6 | H13 | H14 | 119.6° | 120.0° |
| C6 | C7 | C8 | C9 | 180.0° | 180.0° |
| C6 | C7 | C12 | H2 | 0.4° | 0.0° |
| C7 | C6 | C24 | H8 | 52.0° | 55.0° |
| C7 | C6 | H13 | H14 | 119.6° | 119.9° |
| C6 | C7 | C8 | H15 | 0.0° | 0.1° |
| O21 | C20 | C22 | C28 | 78.5° | 65.0° |
| O21 | C20 | C22 | H7 | 165.1° | 55.0° |
| N4 | N5 | C1 | N27 | 179.4° | 179.9° |
| C20 | C22 | C28 | H7 | 116.8° | 120.0° |
| C20 | C22 | C28 | H9 | 60.5° | 180.0° |
| C20 | C22 | C28 | H10 | 179.5° | 60.0° |
| C20 | C22 | C28 | H11 | 59.5° | 60.1° |
| C22 | C20 | O21 | H17 | 177.3° | 180.0° |
| N27 | C1 | N2 | H12 | 0.0° | 0.1° |
| N5 | C1 | N2 | H12 | 177.5° | 179.8° |
| N5 | C1 | N27 | H18 | 21.6° | 0.0° |
| C11 | C10 | C13 | C18 | 15.4° | 0.3° |
| C11 | C10 | C13 | C9 | 175.3° | 179.7° |
| C11 | C10 | C9 | C8 | 0.5° | 0.0° |
| C11 | C10 | C13 | C14 | 158.5° | 180.0° |
| C10 | C11 | C12 | H2 | 179.1° | 180.0° |
| C11 | C10 | C9 | H16 | 179.5° | 180.0° |
| C7 | C8 | C9 | C10 | 0.3° | 0.0° |
| C7 | C8 | C9 | H15 | 180.0° | 180.0° |
| C8 | C7 | C12 | H2 | 178.3° | 180.0° |
| C8 | C7 | C6 | H13 | 44.6° | 150.0° |
| C8 | C7 | C6 | H14 | 164.3° | 30.1° |
| C7 | C8 | C9 | H16 | 179.7° | 179.9° |
| C22 | C28 | H9 | H10 | 120.0° | 120.1° |
| C22 | C28 | H9 | H11 | 120.0° | 120.0° |
| C22 | C28 | H10 | H11 | 120.0° | 120.1° |
| C17 | C18 | C13 | H6 | 180.0° | 180.0° |
| C17 | C18 | C13 | C10 | 177.4° | 179.7° |
| C18 | C17 | C16 | H5 | 180.0° | 180.0° |
| C17 | C18 | C13 | C14 | 3.3° | 0.0° |
| C18 | C17 | C16 | C15 | 0.3° | 0.0° |
| C18 | C17 | C16 | H4 | 179.7° | 180.0° |
| C18 | C13 | C10 | C14 | 174.0° | 179.7° |
| C18 | C13 | C10 | C9 | 169.2° | 179.4° |
| C13 | C18 | C17 | C16 | 1.9° | 0.0° |
| C18 | C13 | C14 | C15 | 3.2° | 0.0° |
| C18 | C13 | C14 | H3 | 176.8° | 180.0° |
| C13 | C18 | C17 | H5 | 178.2° | 180.0° |
| C13 | C10 | C9 | C8 | 175.9° | 179.7° |
| C10 | C13 | C14 | C15 | 177.3° | 179.7° |
| C13 | C10 | C11 | H1 | 4.3° | 0.0° |
| C10 | C13 | C14 | H3 | 2.7° | 0.3° |
| C10 | C13 | C18 | H6 | 2.5° | 0.3° |
| C13 | C10 | C9 | H16 | 4.1° | 0.4° |
| C10 | C9 | C8 | H16 | 180.0° | 179.9° |
| C9 | C10 | C13 | C14 | 16.8° | 0.3° |
| C9 | C10 | C11 | H1 | 179.7° | 179.7° |
| C10 | C9 | C8 | H15 | 179.7° | 180.0° |
| C17 | C16 | C15 | H4 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.2° | 0.0° |
| C17 | C16 | C15 | CL19 | 178.8° | 180.0° |
| C16 | C17 | C18 | H6 | 178.1° | 180.0° |
| C13 | C14 | C15 | C16 | 1.7° | 0.0° |
| C13 | C14 | C15 | H3 | 180.0° | 180.0° |
| C13 | C14 | C15 | CL19 | 179.7° | 180.0° |
| C14 | C13 | C18 | H6 | 176.7° | 180.0° |
| C16 | C15 | C14 | CL19 | 178.6° | 180.0° |
| C16 | C15 | C14 | H3 | 178.3° | 180.0° |
| C15 | C16 | C17 | H5 | 179.7° | 180.0° |
| C14 | C15 | C16 | H4 | 179.7° | 180.0° |
| CL19 | C15 | C14 | H3 | 0.3° | 0.0° |
| CL19 | C15 | C16 | H4 | 1.2° | 0.0° |
| H1 | C11 | C12 | H2 | 0.9° | 0.3° |
| H4 | C16 | C17 | H5 | 0.3° | 0.0° |
| H5 | C17 | C18 | H6 | 1.9° | 0.0° |
| H7 | C22 | C28 | H9 | 56.3° | 60.0° |
| H7 | C22 | C28 | H10 | 63.7° | 180.0° |
| H7 | C22 | C28 | H11 | 176.3° | 60.0° |
| H8 | C24 | C6 | H13 | 68.1° | 175.0° |
| H8 | C24 | C6 | H14 | 172.2° | 65.0° |
| H9 | C28 | H10 | H11 | 120.0° | 119.9° |
| H15 | C8 | C9 | H16 | 0.3° | 0.0° |
