N98
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.42Å | Aromatic |
| C19 | C14 | sing | 1.39Å | 1.42Å | Aromatic |
| C14 | C11 | sing | 1.48Å | 1.56Å | |
| C11 | N12 | doub | 1.32Å | 1.42Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.44Å | Aromatic |
| N12 | N13 | sing | 1.40Å | 1.43Å | Aromatic |
| C10 | C09 | doub | 1.39Å | 1.43Å | Aromatic |
| N13 | C09 | sing | 1.37Å | 1.45Å | Aromatic |
| N13 | C05 | sing | 1.38Å | 1.46Å | Aromatic |
| C09 | N08 | sing | 1.34Å | 1.42Å | Aromatic |
| O04 | C03 | doub | 1.21Å | 1.25Å | |
| C05 | C03 | sing | 1.47Å | 1.52Å | |
| C05 | C06 | doub | 1.37Å | 1.38Å | Aromatic |
| N08 | C07 | doub | 1.32Å | 1.32Å | Aromatic |
| C03 | O02 | sing | 1.35Å | 1.40Å | |
| C06 | C07 | sing | 1.41Å | 1.47Å | Aromatic |
| C07 | C20 | sing | 1.48Å | 1.56Å | |
| O02 | C01 | sing | 1.45Å | 1.41Å | |
| C20 | C25 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.40Å | 1.42Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.42Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C23 | doub | 1.39Å | 1.38Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | O28 | sing | 1.37Å | 1.39Å | |
| C23 | O26 | sing | 1.36Å | 1.37Å | |
| O28 | C27 | sing | 1.44Å | 1.43Å | |
| O26 | C27 | sing | 1.44Å | 1.44Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C24 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C25 | H13 | sing | 1.08Å | 1.08Å | |
| C27 | H14 | sing | 1.09Å | 1.10Å | |
| C27 | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C17 | C18 | 117.9° | 120.3° |
| C17 | C16 | C15 | 120.2° | 120.1° |
| C16 | C17 | H2 | 121.0° | 119.8° |
| C17 | C16 | H10 | 119.9° | 120.0° |
| C17 | C18 | C19 | 120.4° | 120.1° |
| C18 | C17 | H2 | 121.1° | 119.9° |
| C17 | C18 | H11 | 119.8° | 119.9° |
| C16 | C15 | C14 | 124.8° | 119.9° |
| C16 | C15 | H9 | 117.6° | 120.0° |
| C15 | C16 | H10 | 119.9° | 120.0° |
| C18 | C19 | C14 | 125.0° | 119.9° |
| C19 | C18 | H11 | 119.8° | 120.0° |
| C18 | C19 | H12 | 117.5° | 120.0° |
| C15 | C14 | C19 | 111.7° | 119.8° |
| C15 | C14 | C11 | 125.4° | 120.1° |
| C14 | C15 | H9 | 117.6° | 120.1° |
| C19 | C14 | C11 | 122.6° | 120.1° |
| C14 | C19 | H12 | 117.5° | 120.1° |
| C14 | C11 | N12 | 131.0° | 125.6° |
| C14 | C11 | C10 | 122.0° | 125.6° |
| N12 | C11 | C10 | 106.8° | 108.8° |
| C11 | N12 | N13 | 109.0° | 108.8° |
| C11 | C10 | C09 | 109.7° | 107.6° |
| C11 | C10 | H1 | 125.1° | 126.2° |
| N12 | N13 | C09 | 108.6° | 107.9° |
| N12 | N13 | C05 | 133.9° | 132.3° |
| C10 | C09 | N13 | 105.9° | 107.0° |
| C10 | C09 | N08 | 129.4° | 132.2° |
| C09 | C10 | H1 | 125.2° | 126.2° |
| C09 | N13 | C05 | 117.5° | 119.8° |
| N13 | C09 | N08 | 124.7° | 120.8° |
| N13 | C05 | C03 | 127.9° | 120.5° |
| N13 | C05 | C06 | 115.5° | 118.9° |
| C09 | N08 | C07 | 116.6° | 121.1° |
| O04 | C03 | C05 | 120.0° | 120.0° |
| O04 | C03 | O02 | 115.2° | 120.0° |
| C03 | C05 | C06 | 116.5° | 120.5° |
| C05 | C03 | O02 | 124.8° | 120.0° |
| C05 | C06 | C07 | 124.3° | 119.2° |
| C05 | C06 | H8 | 117.9° | 120.5° |
| N08 | C07 | C06 | 121.3° | 120.2° |
| N08 | C07 | C20 | 120.5° | 119.9° |
| C03 | O02 | C01 | 124.5° | 117.0° |
| C06 | C07 | C20 | 118.2° | 119.9° |
| C07 | C06 | H8 | 117.8° | 120.4° |
| C07 | C20 | C25 | 123.5° | 120.1° |
| C07 | C20 | C21 | 118.4° | 120.1° |
| O02 | C01 | H5 | 109.5° | 109.4° |
| O02 | C01 | H6 | 109.5° | 109.5° |
| O02 | C01 | H7 | 109.5° | 109.5° |
| C25 | C20 | C21 | 118.1° | 119.9° |
| C20 | C25 | C24 | 121.1° | 120.0° |
| C20 | C25 | H13 | 119.4° | 120.0° |
| C20 | C21 | C22 | 120.7° | 119.9° |
| C20 | C21 | H4 | 119.7° | 120.0° |
| C25 | C24 | C23 | 119.0° | 120.1° |
| C25 | C24 | H3 | 120.5° | 119.9° |
| C24 | C25 | H13 | 119.5° | 120.0° |
| C21 | C22 | C23 | 120.1° | 120.0° |
| C21 | C22 | O28 | 128.7° | 131.4° |
| C22 | C21 | H4 | 119.6° | 120.1° |
| C24 | C23 | C22 | 120.9° | 120.1° |
| C24 | C23 | O26 | 130.7° | 131.3° |
| C23 | C24 | H3 | 120.5° | 119.9° |
| C23 | C22 | O28 | 111.2° | 108.6° |
| C22 | C23 | O26 | 108.4° | 108.6° |
| C22 | O28 | C27 | 104.9° | 105.5° |
| C23 | O26 | C27 | 107.2° | 105.5° |
| O28 | C27 | O26 | 108.3° | 103.8° |
| O28 | C27 | H14 | 109.7° | 110.5° |
| O28 | C27 | H15 | 109.8° | 110.7° |
| O26 | C27 | H14 | 109.8° | 110.6° |
| O26 | C27 | H15 | 109.8° | 110.5° |
| H5 | C01 | H6 | 109.5° | 109.4° |
| H5 | C01 | H7 | 109.5° | 109.5° |
| H6 | C01 | H7 | 109.5° | 109.5° |
| H14 | C27 | H15 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C17 | C18 | H2 | 180.0° | 179.8° |
| C17 | C16 | C15 | H10 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.2° | 0.3° |
| C17 | C16 | C15 | C14 | 2.0° | 0.0° |
| C17 | C16 | C15 | H9 | 178.0° | 180.0° |
| C16 | C17 | C18 | H11 | 179.8° | 180.0° |
| C18 | C17 | C16 | C15 | 0.4° | 0.2° |
| C17 | C18 | C19 | H11 | 180.0° | 179.7° |
| C17 | C18 | C19 | C14 | 1.6° | 0.0° |
| C18 | C17 | C16 | H10 | 179.6° | 179.7° |
| C17 | C18 | C19 | H12 | 178.4° | 179.9° |
| C16 | C15 | C14 | H9 | 180.0° | 179.9° |
| C16 | C15 | C14 | C19 | 3.1° | 0.3° |
| C16 | C15 | C14 | C11 | 177.0° | 180.0° |
| C15 | C16 | C17 | H2 | 179.6° | 180.0° |
| C18 | C19 | C14 | C15 | 2.9° | 0.2° |
| C18 | C19 | C14 | H12 | 180.0° | 179.9° |
| C18 | C19 | C14 | C11 | 177.0° | 179.9° |
| C19 | C18 | C17 | H2 | 179.8° | 180.0° |
| C15 | C14 | C19 | C11 | 174.1° | 179.7° |
| C15 | C14 | C11 | N12 | 167.0° | 0.0° |
| C15 | C14 | C11 | C10 | 19.2° | 180.0° |
| C14 | C15 | C16 | H10 | 178.0° | 180.0° |
| C15 | C14 | C19 | H12 | 177.1° | 179.6° |
| C19 | C14 | C11 | N12 | 19.7° | 179.7° |
| C19 | C14 | C11 | C10 | 154.1° | 0.3° |
| C19 | C14 | C15 | H9 | 176.9° | 179.8° |
| C14 | C19 | C18 | H11 | 178.4° | 179.7° |
| C14 | C11 | N12 | C10 | 174.5° | 180.0° |
| C14 | C11 | N12 | N13 | 176.4° | 179.8° |
| C14 | C11 | C10 | C09 | 177.1° | 180.0° |
| C14 | C11 | C10 | H1 | 2.9° | 0.3° |
| C11 | C14 | C15 | H9 | 3.0° | 0.1° |
| C11 | C14 | C19 | H12 | 3.0° | 0.1° |
| N12 | C11 | C10 | C09 | 2.0° | 0.0° |
| C11 | N12 | N13 | C09 | 1.1° | 0.3° |
| C11 | N12 | N13 | C05 | 179.7° | 179.9° |
| N12 | C11 | C10 | H1 | 178.0° | 179.7° |
| C10 | C11 | N12 | N13 | 1.9° | 0.2° |
| C11 | C10 | C09 | H1 | 180.0° | 179.7° |
| C11 | C10 | C09 | N13 | 1.3° | 0.2° |
| C11 | C10 | C09 | N08 | 178.9° | 179.7° |
| N12 | N13 | C09 | C10 | 0.2° | 0.3° |
| N12 | N13 | C09 | C05 | 178.9° | 179.8° |
| N12 | N13 | C09 | N08 | 179.9° | 179.6° |
| N12 | N13 | C05 | C03 | 1.5° | 0.1° |
| N12 | N13 | C05 | C06 | 179.9° | 179.9° |
| C10 | C09 | N13 | N08 | 179.8° | 179.9° |
| C10 | C09 | N13 | C05 | 178.7° | 179.9° |
| C10 | C09 | N08 | C07 | 179.1° | 180.0° |
| C09 | N13 | C05 | C03 | 180.0° | 179.6° |
| C09 | N13 | C05 | C06 | 1.6° | 0.3° |
| N13 | C09 | N08 | C07 | 0.6° | 0.0° |
| N13 | C09 | C10 | H1 | 178.7° | 179.9° |
| C05 | N13 | C09 | N08 | 1.1° | 0.2° |
| N13 | C05 | C03 | O04 | 26.8° | 179.9° |
| N13 | C05 | C03 | C06 | 178.5° | 179.9° |
| N13 | C05 | C03 | O02 | 153.8° | 0.1° |
| N13 | C05 | C06 | C07 | 1.7° | 0.9° |
| N13 | C05 | C06 | H8 | 178.3° | 180.0° |
| C09 | N08 | C07 | C06 | 0.6° | 0.6° |
| C09 | N08 | C07 | C20 | 180.0° | 179.5° |
| N08 | C09 | C10 | H1 | 1.1° | 0.0° |
| O04 | C03 | C05 | O02 | 179.5° | 180.0° |
| O04 | C03 | C05 | C06 | 151.7° | 0.0° |
| O04 | C03 | O02 | C01 | 0.5° | 0.0° |
| C03 | C05 | C06 | C07 | 179.6° | 179.0° |
| C05 | C03 | O02 | C01 | 179.0° | 180.0° |
| C03 | C05 | C06 | H8 | 0.4° | 0.0° |
| C05 | C06 | C07 | N08 | 1.3° | 1.0° |
| C06 | C05 | C03 | O02 | 27.8° | 180.0° |
| C05 | C06 | C07 | H8 | 180.0° | 179.0° |
| C05 | C06 | C07 | C20 | 179.3° | 180.0° |
| N08 | C07 | C06 | C20 | 179.4° | 178.9° |
| N08 | C07 | C20 | C25 | 2.5° | 179.0° |
| N08 | C07 | C20 | C21 | 177.2° | 1.1° |
| N08 | C07 | C06 | H8 | 178.7° | 179.9° |
| C03 | O02 | C01 | H5 | 180.0° | 60.0° |
| C03 | O02 | C01 | H6 | 60.0° | 180.0° |
| C03 | O02 | C01 | H7 | 60.0° | 60.0° |
| C06 | C07 | C20 | C25 | 176.9° | 0.1° |
| C06 | C07 | C20 | C21 | 3.4° | 180.0° |
| C07 | C20 | C25 | C21 | 179.7° | 179.9° |
| C07 | C20 | C25 | C24 | 179.7° | 179.9° |
| C07 | C20 | C21 | C22 | 179.5° | 179.8° |
| C07 | C20 | C21 | H4 | 0.5° | 0.4° |
| C20 | C07 | C06 | H8 | 0.7° | 1.0° |
| C07 | C20 | C25 | H13 | 0.2° | 0.0° |
| O02 | C01 | H5 | H6 | 120.0° | 120.0° |
| O02 | C01 | H5 | H7 | 120.0° | 120.0° |
| O02 | C01 | H6 | H7 | 120.0° | 120.1° |
| C20 | C25 | C24 | H13 | 180.0° | 180.0° |
| C25 | C20 | C21 | C22 | 0.7° | 0.3° |
| C20 | C25 | C24 | C23 | 0.2° | 0.0° |
| C20 | C25 | C24 | H3 | 179.8° | 179.8° |
| C25 | C20 | C21 | H4 | 179.3° | 179.7° |
| C21 | C20 | C25 | C24 | 0.5° | 0.0° |
| C20 | C21 | C22 | H4 | 180.0° | 179.4° |
| C20 | C21 | C22 | C23 | 0.6° | 0.6° |
| C20 | C21 | C22 | O28 | 179.7° | 180.0° |
| C21 | C20 | C25 | H13 | 179.5° | 179.9° |
| C25 | C24 | C23 | H3 | 180.0° | 179.8° |
| C25 | C24 | C23 | C22 | 0.1° | 0.2° |
| C25 | C24 | C23 | O26 | 179.7° | 179.7° |
| C21 | C22 | C23 | C24 | 0.3° | 0.5° |
| C21 | C22 | C23 | O28 | 179.2° | 179.6° |
| C21 | C22 | C23 | O26 | 179.6° | 179.4° |
| C21 | C22 | O28 | C27 | 179.7° | 163.3° |
| C24 | C23 | C22 | O26 | 179.8° | 180.0° |
| C24 | C23 | C22 | O28 | 179.5° | 179.9° |
| C24 | C23 | O26 | C27 | 179.9° | 162.7° |
| C23 | C24 | C25 | H13 | 179.8° | 180.0° |
| C23 | C22 | O28 | C27 | 0.6° | 17.2° |
| C22 | C23 | O26 | C27 | 0.0° | 17.4° |
| C22 | C23 | C24 | H3 | 179.9° | 180.0° |
| C23 | C22 | C21 | H4 | 179.4° | 179.9° |
| O28 | C22 | C23 | O26 | 0.3° | 0.1° |
| C22 | O28 | C27 | O26 | 0.6° | 27.1° |
| O28 | C22 | C21 | H4 | 0.3° | 0.6° |
| C22 | O28 | C27 | H14 | 119.2° | 91.5° |
| C22 | O28 | C27 | H15 | 120.4° | 145.7° |
| C23 | O26 | C27 | O28 | 0.4° | 27.2° |
| O26 | C23 | C24 | H3 | 0.3° | 0.1° |
| C23 | O26 | C27 | H14 | 119.4° | 91.3° |
| C23 | O26 | C27 | H15 | 120.2° | 145.9° |
| O28 | C27 | O26 | H14 | 119.8° | 118.5° |
| O28 | C27 | O26 | H15 | 119.8° | 118.7° |
| O28 | C27 | H14 | H15 | 120.5° | 122.9° |
| O26 | C27 | H14 | H15 | 120.6° | 122.8° |
| H2 | C17 | C16 | H10 | 0.4° | 0.0° |
| H2 | C17 | C18 | H11 | 0.2° | 0.3° |
| H3 | C24 | C25 | H13 | 0.2° | 0.2° |
| H5 | C01 | H6 | H7 | 120.0° | 120.0° |
| H9 | C15 | C16 | H10 | 2.0° | 0.1° |
| H11 | C18 | C19 | H12 | 1.6° | 0.4° |
