IN8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | S1 | sing | 1.79Å | 1.76Å | Aromatic |
| C1 | N1 | doub | 1.32Å | 1.28Å | Aromatic |
| C1 | N3 | sing | 1.39Å | 1.44Å | |
| C2 | S1 | sing | 1.79Å | 1.74Å | Aromatic |
| C2 | N2 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | S2 | sing | 1.76Å | 1.78Å | |
| C3 | N3 | sing | 1.35Å | 1.38Å | |
| C3 | O1 | doub | 1.21Å | 1.39Å | |
| C3 | C4 | sing | 1.51Å | 1.53Å | |
| C7 | C8 | doub | 1.38Å | 1.36Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | sing | 1.38Å | 1.36Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | doub | 1.38Å | 1.36Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | sing | 1.38Å | 1.36Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | O2 | sing | 1.35Å | 1.41Å | |
| C12 | O3 | doub | 1.22Å | 1.25Å | |
| C12 | N4 | sing | 1.35Å | 1.35Å | |
| C13 | O2 | sing | 1.45Å | 1.39Å | |
| C13 | C17 | sing | 1.51Å | 1.49Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| C13 | H132 | sing | 1.09Å | 1.12Å | |
| C14 | C15 | doub | 1.38Å | 1.36Å | Aromatic |
| C14 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | C17 | doub | 1.38Å | 1.35Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| N1 | N2 | sing | 1.26Å | 1.39Å | Aromatic |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| S2 | HS2 | sing | 1.35Å | 0.95Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C5 | C6 | sing | 1.51Å | 1.49Å | |
| C5 | N4 | sing | 1.46Å | 1.45Å | |
| C5 | H5 | sing | 1.09Å | 1.11Å | |
| N4 | HN4 | sing | 0.97Å | 1.02Å | |
| C17 | C18 | sing | 1.38Å | 1.35Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | C1 | N1 | 115.7° | 100.0° |
| S1 | C1 | N3 | 118.6° | 130.0° |
| C1 | S1 | C2 | 87.1° | 96.1° |
| N1 | C1 | N3 | 125.7° | 130.0° |
| C1 | N1 | N2 | 110.5° | 122.0° |
| C1 | N3 | C3 | 127.0° | 120.0° |
| C1 | N3 | HN3 | 119.0° | 120.0° |
| S1 | C2 | N2 | 111.1° | 100.0° |
| S1 | C2 | S2 | 126.6° | 130.0° |
| N2 | C2 | S2 | 122.3° | 130.0° |
| C2 | N2 | N1 | 115.6° | 121.9° |
| C2 | S2 | HS2 | 126.6° | 100.0° |
| N3 | C3 | O1 | 120.6° | 120.0° |
| N3 | C3 | C4 | 117.6° | 120.0° |
| C3 | N3 | HN3 | 114.0° | 120.0° |
| O1 | C3 | C4 | 121.8° | 119.9° |
| C3 | C4 | C5 | 108.9° | 109.5° |
| C3 | C4 | H41 | 112.4° | 109.4° |
| C3 | C4 | H42 | 112.4° | 109.5° |
| C8 | C7 | C6 | 121.1° | 120.0° |
| C8 | C7 | H7 | 119.3° | 120.0° |
| C7 | C8 | C9 | 119.6° | 120.1° |
| C7 | C8 | H8 | 120.3° | 120.0° |
| C6 | C7 | H7 | 119.6° | 120.0° |
| C7 | C6 | C11 | 118.1° | 120.0° |
| C7 | C6 | C5 | 119.8° | 120.0° |
| C9 | C8 | H8 | 120.1° | 119.9° |
| C8 | C9 | C10 | 120.0° | 119.9° |
| C8 | C9 | H9 | 119.9° | 120.1° |
| C10 | C9 | H9 | 120.1° | 120.0° |
| C9 | C10 | C11 | 120.0° | 120.0° |
| C9 | C10 | H10 | 120.0° | 120.0° |
| C11 | C10 | H10 | 120.0° | 120.0° |
| C10 | C11 | C6 | 120.8° | 120.1° |
| C10 | C11 | H11 | 118.9° | 120.0° |
| C6 | C11 | H11 | 120.2° | 120.0° |
| C11 | C6 | C5 | 121.9° | 120.0° |
| O2 | C12 | O3 | 124.0° | 120.0° |
| O2 | C12 | N4 | 114.2° | 120.0° |
| C12 | O2 | C13 | 111.0° | 120.0° |
| O3 | C12 | N4 | 121.8° | 120.0° |
| C12 | N4 | C5 | 123.0° | 120.1° |
| C12 | N4 | HN4 | 114.6° | 119.9° |
| O2 | C13 | C17 | 109.0° | 109.5° |
| O2 | C13 | H131 | 112.4° | 109.5° |
| O2 | C13 | H132 | 112.4° | 109.5° |
| C17 | C13 | H131 | 112.4° | 109.4° |
| C17 | C13 | H132 | 112.4° | 109.5° |
| C13 | C17 | C16 | 121.0° | 120.0° |
| C13 | C17 | C18 | 118.8° | 120.0° |
| H131 | C13 | H132 | 98.1° | 109.5° |
| C15 | C14 | C19 | 118.8° | 119.9° |
| C15 | C14 | H14 | 120.3° | 120.0° |
| C14 | C15 | C16 | 120.6° | 120.0° |
| C14 | C15 | H15 | 119.2° | 119.9° |
| C19 | C14 | H14 | 120.9° | 120.0° |
| C14 | C19 | C18 | 120.1° | 120.0° |
| C14 | C19 | H19 | 119.9° | 120.0° |
| C16 | C15 | H15 | 120.2° | 120.0° |
| C15 | C16 | C17 | 120.0° | 120.0° |
| C15 | C16 | H16 | 120.9° | 120.0° |
| C17 | C16 | H16 | 119.0° | 120.0° |
| C16 | C17 | C18 | 120.1° | 120.0° |
| C18 | C19 | H19 | 120.0° | 120.0° |
| C19 | C18 | C17 | 120.4° | 120.0° |
| C19 | C18 | H18 | 120.6° | 120.0° |
| C5 | C4 | H41 | 112.4° | 109.4° |
| C5 | C4 | H42 | 112.4° | 109.5° |
| C4 | C5 | C6 | 112.4° | 109.5° |
| C4 | C5 | N4 | 105.3° | 109.5° |
| C4 | C5 | H5 | 110.8° | 109.4° |
| H41 | C4 | H42 | 98.1° | 109.4° |
| C6 | C5 | N4 | 110.6° | 109.5° |
| C6 | C5 | H5 | 105.4° | 109.4° |
| N4 | C5 | H5 | 112.5° | 109.4° |
| C5 | N4 | HN4 | 122.4° | 120.0° |
| C17 | C18 | H18 | 119.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C1 | N1 | N3 | 178.4° | 180.0° |
| C1 | S1 | C2 | N2 | 0.0° | 0.2° |
| C1 | S1 | C2 | S2 | 177.3° | 179.9° |
| S1 | C1 | N3 | C3 | 0.3° | 179.9° |
| S1 | C1 | N1 | N2 | 3.0° | 0.4° |
| S1 | C1 | N3 | HN3 | 179.8° | 0.0° |
| N1 | C1 | S1 | C2 | 1.8° | 0.1° |
| C1 | N1 | N2 | C2 | 3.0° | 0.6° |
| N1 | C1 | N3 | C3 | 178.0° | 0.0° |
| N1 | C1 | N3 | HN3 | 1.9° | 180.0° |
| N3 | C1 | S1 | C2 | 179.7° | 180.0° |
| C1 | N3 | C3 | HN3 | 180.0° | 179.9° |
| C1 | N3 | C3 | O1 | 0.4° | 0.0° |
| C1 | N3 | C3 | C4 | 179.5° | 180.0° |
| N3 | C1 | N1 | N2 | 178.6° | 179.7° |
| S1 | C2 | N2 | S2 | 177.4° | 179.8° |
| S1 | C2 | N2 | N1 | 1.7° | 0.5° |
| S1 | C2 | S2 | HS2 | 180.0° | 180.0° |
| N2 | C2 | S2 | HS2 | 3.0° | 0.4° |
| S2 | C2 | N2 | N1 | 179.1° | 179.8° |
| N3 | C3 | O1 | C4 | 179.0° | 180.0° |
| N3 | C3 | C4 | C5 | 38.2° | 180.0° |
| N3 | C3 | C4 | H41 | 87.0° | 60.0° |
| N3 | C3 | C4 | H42 | 163.4° | 59.9° |
| O1 | C3 | N3 | HN3 | 179.6° | 179.9° |
| O1 | C3 | C4 | C5 | 140.9° | 0.0° |
| O1 | C3 | C4 | H41 | 93.9° | 120.0° |
| O1 | C3 | C4 | H42 | 15.7° | 120.1° |
| C4 | C3 | N3 | HN3 | 0.5° | 0.1° |
| C3 | C4 | C5 | H41 | 125.3° | 120.0° |
| C3 | C4 | C5 | H42 | 125.3° | 120.1° |
| C3 | C4 | H41 | H42 | 118.4° | 120.0° |
| C3 | C4 | C5 | C6 | 50.9° | 180.0° |
| C3 | C4 | C5 | N4 | 171.4° | 59.9° |
| C3 | C4 | C5 | H5 | 66.7° | 60.0° |
| C8 | C7 | C6 | H7 | 179.9° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 6.4° | 0.1° |
| C7 | C8 | C9 | H9 | 173.6° | 179.9° |
| C8 | C7 | C6 | C11 | 1.1° | 0.2° |
| C8 | C7 | C6 | C5 | 175.2° | 180.0° |
| C6 | C7 | C8 | C9 | 3.8° | 0.0° |
| C6 | C7 | C8 | H8 | 176.2° | 179.9° |
| C7 | C6 | C11 | C10 | 3.5° | 0.4° |
| C7 | C6 | C11 | C5 | 173.9° | 179.8° |
| C7 | C6 | C11 | H11 | 176.4° | 179.9° |
| C7 | C6 | C5 | C4 | 152.1° | 119.9° |
| C7 | C6 | C5 | N4 | 90.4° | 120.0° |
| C7 | C6 | C5 | H5 | 31.4° | 0.0° |
| H7 | C7 | C8 | C9 | 176.2° | 180.0° |
| H7 | C7 | C8 | H8 | 3.8° | 0.1° |
| H7 | C7 | C6 | C11 | 178.8° | 179.8° |
| H7 | C7 | C6 | C5 | 4.7° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 4.1° | 0.1° |
| C8 | C9 | C10 | H10 | 175.9° | 180.0° |
| H8 | C8 | C9 | C10 | 173.5° | 180.0° |
| H8 | C8 | C9 | H9 | 6.4° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C6 | 1.0° | 0.4° |
| C9 | C10 | C11 | H11 | 179.0° | 180.0° |
| H9 | C9 | C10 | C11 | 175.9° | 179.8° |
| H9 | C9 | C10 | H10 | 4.1° | 0.0° |
| C10 | C11 | C6 | H11 | 179.9° | 179.6° |
| C10 | C11 | C6 | C5 | 177.5° | 179.8° |
| H10 | C10 | C11 | C6 | 179.0° | 179.8° |
| H10 | C10 | C11 | H11 | 1.0° | 0.1° |
| C11 | C6 | C5 | C4 | 34.0° | 60.3° |
| C11 | C6 | C5 | N4 | 83.4° | 59.8° |
| C11 | C6 | C5 | H5 | 154.8° | 179.8° |
| H11 | C11 | C6 | C5 | 2.4° | 0.2° |
| O2 | C12 | O3 | N4 | 178.5° | 180.0° |
| C12 | O2 | C13 | C17 | 98.8° | 180.0° |
| C12 | O2 | C13 | H131 | 136.0° | 60.1° |
| C12 | O2 | C13 | H132 | 26.5° | 60.0° |
| O2 | C12 | N4 | C5 | 174.0° | 179.9° |
| O2 | C12 | N4 | HN4 | 6.1° | 0.0° |
| O3 | C12 | O2 | C13 | 10.1° | 0.1° |
| O3 | C12 | N4 | C5 | 4.7° | 0.0° |
| O3 | C12 | N4 | HN4 | 175.3° | 180.0° |
| N4 | C12 | O2 | C13 | 171.3° | 180.0° |
| C12 | N4 | C5 | C4 | 71.2° | 150.0° |
| C12 | N4 | C5 | C6 | 167.0° | 89.9° |
| C12 | N4 | C5 | HN4 | 180.0° | 179.9° |
| C12 | N4 | C5 | H5 | 49.5° | 30.0° |
| O2 | C13 | C17 | H131 | 125.3° | 120.0° |
| O2 | C13 | C17 | H132 | 125.3° | 120.0° |
| O2 | C13 | H131 | H132 | 118.3° | 120.1° |
| O2 | C13 | C17 | C16 | 23.0° | 90.1° |
| O2 | C13 | C17 | C18 | 160.9° | 90.3° |
| C17 | C13 | H131 | H132 | 118.3° | 120.0° |
| C13 | C17 | C16 | C15 | 179.0° | 180.0° |
| C13 | C17 | C16 | C18 | 176.1° | 179.7° |
| C13 | C17 | C16 | H16 | 0.9° | 0.1° |
| C13 | C17 | C18 | C19 | 178.1° | 179.9° |
| C13 | C17 | C18 | H18 | 1.9° | 0.2° |
| H131 | C13 | C17 | C16 | 102.3° | 29.9° |
| H131 | C13 | C17 | C18 | 73.9° | 149.8° |
| H132 | C13 | C17 | C16 | 148.2° | 149.9° |
| H132 | C13 | C17 | C18 | 35.6° | 29.7° |
| C15 | C14 | C19 | H14 | 180.0° | 179.9° |
| C14 | C15 | C16 | H15 | 179.9° | 180.0° |
| C14 | C15 | C16 | C17 | 1.6° | 0.1° |
| C14 | C15 | C16 | H16 | 178.3° | 179.9° |
| C15 | C14 | C19 | C18 | 1.6° | 0.1° |
| C15 | C14 | C19 | H19 | 178.3° | 180.0° |
| C19 | C14 | C15 | C16 | 0.6° | 0.1° |
| C19 | C14 | C15 | H15 | 179.3° | 180.0° |
| C14 | C19 | C18 | H19 | 180.0° | 179.9° |
| C14 | C19 | C18 | C17 | 0.4° | 0.3° |
| C14 | C19 | C18 | H18 | 179.6° | 180.0° |
| H14 | C14 | C15 | C16 | 179.4° | 180.0° |
| H14 | C14 | C15 | H15 | 0.7° | 0.0° |
| H14 | C14 | C19 | C18 | 178.4° | 179.9° |
| H14 | C14 | C19 | H19 | 1.7° | 0.1° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 2.9° | 0.3° |
| H15 | C15 | C16 | C17 | 178.4° | 179.9° |
| H15 | C15 | C16 | H16 | 1.6° | 0.0° |
| C16 | C17 | C18 | C19 | 1.9° | 0.5° |
| C16 | C17 | C18 | H18 | 178.1° | 179.9° |
| H16 | C16 | C17 | C18 | 177.0° | 179.8° |
| C19 | C18 | C17 | H18 | 180.0° | 179.7° |
| H19 | C19 | C18 | C17 | 179.6° | 179.8° |
| H19 | C19 | C18 | H18 | 0.4° | 0.1° |
| C5 | C4 | H41 | H42 | 118.3° | 120.0° |
| C4 | C5 | C6 | N4 | 117.4° | 120.1° |
| C4 | C5 | C6 | H5 | 120.8° | 120.0° |
| C4 | C5 | N4 | H5 | 120.7° | 120.0° |
| C4 | C5 | N4 | HN4 | 108.8° | 30.1° |
| H41 | C4 | C5 | C6 | 176.1° | 60.0° |
| H41 | C4 | C5 | N4 | 63.3° | 60.1° |
| H41 | C4 | C5 | H5 | 58.5° | NaN° |
| H42 | C4 | C5 | C6 | 74.4° | 59.9° |
| H42 | C4 | C5 | N4 | 46.2° | 180.0° |
| H42 | C4 | C5 | H5 | 168.0° | 60.0° |
| C6 | C5 | N4 | H5 | 117.5° | 120.0° |
| C6 | C5 | N4 | HN4 | 12.9° | 90.0° |
| H5 | C5 | N4 | HN4 | 130.5° | 150.0° |
