I8N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | O2 | sing | 1.43Å | 1.43Å | |
| O2 | C16 | sing | 1.36Å | 1.37Å | |
| C16 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | C14 | sing | 1.36Å | 1.38Å | |
| C14 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.46Å | |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.53Å | 1.33Å | |
| C12 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | O | sing | 1.36Å | 1.37Å | |
| C8 | C7 | sing | 1.51Å | 1.45Å | |
| S | C7 | sing | 1.71Å | 1.75Å | Aromatic |
| S | C5 | sing | 1.76Å | 1.74Å | Aromatic |
| O | C13 | sing | 1.43Å | 1.43Å | |
| C7 | N | doub | 1.28Å | 1.30Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| N | C6 | sing | 1.35Å | 1.40Å | Aromatic |
| C4 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C3 | doub | 1.41Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.51Å | |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.36Å | 1.39Å | Aromatic |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | O2 | C16 | 117.6° | 117.0° |
| O2 | C17 | H17 | 109.5° | 109.5° |
| O2 | C17 | H16 | 109.5° | 109.5° |
| O2 | C17 | H15 | 109.5° | 109.5° |
| O2 | C16 | C18 | 124.4° | 120.0° |
| O2 | C16 | C14 | 115.5° | 120.1° |
| C18 | C16 | C14 | 120.1° | 119.9° |
| C16 | C18 | C10 | 120.3° | 120.1° |
| C16 | C18 | H18 | 119.8° | 119.9° |
| C16 | C14 | O1 | 120.1° | 120.1° |
| C16 | C14 | C12 | 119.7° | 119.8° |
| C18 | C10 | C9 | 120.6° | 119.9° |
| C18 | C10 | C11 | 119.5° | 120.1° |
| C10 | C18 | H18 | 119.8° | 120.0° |
| C15 | O1 | C14 | 116.0° | 117.0° |
| O1 | C15 | H14 | 109.5° | 109.5° |
| O1 | C15 | H13 | 109.5° | 109.5° |
| O1 | C15 | H12 | 109.4° | 109.5° |
| O1 | C14 | C12 | 120.2° | 120.1° |
| C14 | C12 | C11 | 120.1° | 119.9° |
| C14 | C12 | O | 115.7° | 120.0° |
| C9 | C10 | C11 | 119.8° | 120.0° |
| C10 | C9 | C8 | 126.8° | 109.5° |
| C10 | C9 | H7 | 105.0° | 109.5° |
| C10 | C9 | H20 | 105.0° | 109.4° |
| C10 | C11 | C12 | 120.3° | 120.1° |
| C10 | C11 | H8 | 119.8° | 119.9° |
| C9 | C8 | C7 | 124.8° | 109.5° |
| C9 | C8 | H6 | 105.5° | 109.5° |
| C9 | C8 | H19 | 105.5° | 109.5° |
| C8 | C9 | H7 | 105.0° | 109.5° |
| C8 | C9 | H20 | 105.0° | 109.5° |
| C11 | C12 | O | 124.1° | 120.0° |
| C12 | C11 | H8 | 119.9° | 120.0° |
| C12 | O | C13 | 117.2° | 117.0° |
| C8 | C7 | S | 121.4° | 124.2° |
| C8 | C7 | N | 122.6° | 124.2° |
| C7 | C8 | H6 | 105.5° | 109.5° |
| C7 | C8 | H19 | 105.5° | 109.4° |
| C7 | S | C5 | 89.0° | 90.8° |
| S | C7 | N | 115.8° | 111.5° |
| S | C5 | C4 | 128.9° | 131.8° |
| S | C5 | C6 | 109.6° | 108.0° |
| O | C13 | H10 | 109.5° | 109.5° |
| O | C13 | H11 | 109.4° | 109.5° |
| O | C13 | H9 | 109.4° | 109.5° |
| C7 | N | C6 | 110.6° | 117.8° |
| C4 | C5 | C6 | 121.4° | 120.3° |
| C5 | C4 | C1 | 119.9° | 120.0° |
| C5 | C4 | H5 | 120.1° | 120.0° |
| C5 | C6 | N | 115.0° | 111.8° |
| C5 | C6 | C3 | 119.0° | 118.5° |
| N | C6 | C3 | 126.1° | 129.7° |
| C4 | C1 | C | 120.7° | 120.0° |
| C4 | C1 | C2 | 118.5° | 120.1° |
| C1 | C4 | H5 | 120.0° | 120.0° |
| C6 | C3 | C2 | 119.3° | 120.5° |
| C6 | C3 | H4 | 120.3° | 119.8° |
| C | C1 | C2 | 120.7° | 120.0° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.5° | 109.4° |
| C1 | C2 | C3 | 121.8° | 120.8° |
| C1 | C2 | H3 | 119.1° | 119.6° |
| C3 | C2 | H3 | 119.1° | 119.7° |
| C2 | C3 | H4 | 120.3° | 119.8° |
| H | C | H1 | 109.4° | 109.5° |
| H | C | H2 | 109.5° | 109.5° |
| H1 | C | H2 | 109.5° | 109.4° |
| H10 | C13 | H11 | 109.5° | 109.5° |
| H10 | C13 | H9 | 109.5° | 109.5° |
| H11 | C13 | H9 | 109.5° | 109.5° |
| H14 | C15 | H13 | 109.5° | 109.4° |
| H14 | C15 | H12 | 109.5° | 109.5° |
| H13 | C15 | H12 | 109.5° | 109.5° |
| H17 | C17 | H16 | 109.5° | 109.4° |
| H17 | C17 | H15 | 109.5° | 109.5° |
| H16 | C17 | H15 | 109.5° | 109.5° |
| H6 | C8 | H19 | 109.5° | 109.5° |
| H7 | C9 | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | O2 | C16 | C18 | 1.0° | 0.0° |
| C17 | O2 | C16 | C14 | 178.9° | 179.5° |
| O2 | C17 | H17 | H16 | 120.0° | 120.0° |
| O2 | C17 | H17 | H15 | 120.0° | 120.0° |
| O2 | C17 | H16 | H15 | 120.0° | 120.0° |
| O2 | C16 | C18 | C14 | 179.9° | 179.5° |
| O2 | C16 | C18 | C10 | 179.9° | 180.0° |
| O2 | C16 | C14 | O1 | 3.5° | 0.3° |
| O2 | C16 | C14 | C12 | 178.8° | 179.8° |
| C16 | O2 | C17 | H17 | 180.0° | 180.0° |
| C16 | O2 | C17 | H16 | 60.0° | 60.0° |
| C16 | O2 | C17 | H15 | 60.0° | 60.0° |
| O2 | C16 | C18 | H18 | 0.1° | 0.5° |
| C16 | C18 | C10 | H18 | 180.0° | 179.5° |
| C18 | C16 | C14 | O1 | 176.6° | 179.8° |
| C18 | C16 | C14 | C12 | 1.1° | 0.2° |
| C16 | C18 | C10 | C9 | 174.5° | 179.7° |
| C16 | C18 | C10 | C11 | 1.7° | 0.6° |
| C14 | C16 | C18 | C10 | 0.0° | 0.5° |
| C16 | C14 | O1 | C15 | 62.7° | 90.0° |
| C16 | C14 | O1 | C12 | 177.7° | 180.0° |
| C16 | C14 | C12 | C11 | 0.7° | 0.0° |
| C16 | C14 | C12 | O | 179.9° | 180.0° |
| C14 | C16 | C18 | H18 | 180.0° | 180.0° |
| C18 | C10 | C9 | C11 | 176.2° | 179.7° |
| C18 | C10 | C9 | C8 | 179.6° | 90.3° |
| C18 | C10 | C11 | C12 | 2.1° | 0.3° |
| C18 | C10 | C11 | H8 | 177.9° | 179.7° |
| C18 | C10 | C9 | H7 | 57.3° | 29.7° |
| C18 | C10 | C9 | H20 | 58.1° | 149.7° |
| C15 | O1 | C14 | C12 | 119.6° | 90.0° |
| O1 | C15 | H14 | H13 | 120.0° | 120.0° |
| O1 | C15 | H14 | H12 | 120.0° | 120.1° |
| O1 | C15 | H13 | H12 | 120.0° | 120.1° |
| O1 | C14 | C12 | C11 | 177.0° | 180.0° |
| O1 | C14 | C12 | O | 2.1° | 0.0° |
| C14 | O1 | C15 | H14 | 180.0° | 180.0° |
| C14 | O1 | C15 | H13 | 60.0° | 60.0° |
| C14 | O1 | C15 | H12 | 60.0° | 60.0° |
| C14 | C12 | C11 | C10 | 1.0° | 0.0° |
| C14 | C12 | C11 | O | 179.1° | 180.0° |
| C14 | C12 | O | C13 | 178.4° | 180.0° |
| C14 | C12 | C11 | H8 | 179.0° | 180.0° |
| C10 | C9 | C8 | H7 | 122.3° | 120.1° |
| C10 | C9 | C8 | H20 | 122.3° | 120.0° |
| C9 | C10 | C11 | C12 | 174.1° | 180.0° |
| C10 | C9 | C8 | C7 | 79.0° | 180.0° |
| C9 | C10 | C11 | H8 | 5.9° | 0.0° |
| C9 | C10 | C18 | H18 | 5.5° | 0.3° |
| C10 | C9 | C8 | H6 | 158.9° | 60.0° |
| C10 | C9 | C8 | H19 | 43.0° | 60.0° |
| C10 | C9 | H7 | H20 | 112.3° | 120.0° |
| C11 | C10 | C9 | C8 | 3.4° | 90.0° |
| C10 | C11 | C12 | H8 | 180.0° | 180.0° |
| C10 | C11 | C12 | O | 178.2° | 179.9° |
| C11 | C10 | C18 | H18 | 178.3° | 179.9° |
| C11 | C10 | C9 | H7 | 118.9° | 150.0° |
| C11 | C10 | C9 | H20 | 125.7° | 30.0° |
| C9 | C8 | C7 | H6 | 122.1° | 120.0° |
| C9 | C8 | C7 | H19 | 122.1° | 120.0° |
| C9 | C8 | C7 | S | 7.2° | 90.0° |
| C9 | C8 | C7 | N | 177.4° | 90.0° |
| C9 | C8 | H6 | H19 | 113.1° | 120.0° |
| C8 | C9 | H7 | H20 | 112.2° | 120.0° |
| C11 | C12 | O | C13 | 0.8° | 0.0° |
| O | C12 | C11 | H8 | 1.9° | 0.0° |
| C12 | O | C13 | H10 | 180.0° | 60.0° |
| C12 | O | C13 | H11 | 60.0° | 60.0° |
| C12 | O | C13 | H9 | 60.0° | 180.0° |
| C8 | C7 | S | N | 175.7° | 180.0° |
| C8 | C7 | S | C5 | 175.7° | 180.0° |
| C8 | C7 | N | C6 | 175.8° | 180.0° |
| C7 | C8 | H6 | H19 | 113.1° | 119.9° |
| C7 | C8 | C9 | H7 | 43.3° | 60.0° |
| C7 | C8 | C9 | H20 | 158.7° | 60.0° |
| C7 | S | C5 | C4 | 179.9° | 180.0° |
| C7 | S | C5 | C6 | 0.1° | 0.0° |
| S | C7 | N | C6 | 0.1° | 0.0° |
| S | C7 | C8 | H6 | 129.3° | 30.1° |
| S | C7 | C8 | H19 | 114.9° | 150.0° |
| C5 | S | C7 | N | 0.0° | 0.0° |
| S | C5 | C4 | C6 | 179.8° | 180.0° |
| S | C5 | C6 | N | 0.2° | 0.0° |
| S | C5 | C4 | C1 | 179.6° | 180.0° |
| S | C5 | C6 | C3 | 179.6° | 180.0° |
| S | C5 | C4 | H5 | 0.4° | 0.0° |
| O | C13 | H10 | H11 | 120.0° | 120.0° |
| O | C13 | H10 | H9 | 120.0° | 120.0° |
| O | C13 | H11 | H9 | 120.0° | 120.0° |
| C7 | N | C6 | C5 | 0.2° | 0.0° |
| C7 | N | C6 | C3 | 179.5° | 180.0° |
| N | C7 | C8 | H6 | 55.3° | 150.0° |
| N | C7 | C8 | H19 | 60.6° | 30.0° |
| C4 | C5 | C6 | N | 180.0° | 180.0° |
| C5 | C4 | C1 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C3 | 0.2° | 0.0° |
| C5 | C4 | C1 | C | 179.9° | 180.0° |
| C5 | C4 | C1 | C2 | 0.0° | 0.0° |
| C5 | C6 | N | C3 | 179.7° | 180.0° |
| C6 | C5 | C4 | C1 | 0.2° | 0.0° |
| C5 | C6 | C3 | C2 | 0.2° | 0.1° |
| C5 | C6 | C3 | H4 | 179.8° | 179.9° |
| C6 | C5 | C4 | H5 | 179.8° | 180.0° |
| N | C6 | C3 | C2 | 179.9° | 179.9° |
| N | C6 | C3 | H4 | 0.1° | 0.0° |
| C4 | C1 | C | C2 | 179.9° | 180.0° |
| C4 | C1 | C2 | C3 | 0.0° | 0.1° |
| C4 | C1 | C | H | 90.1° | 90.0° |
| C4 | C1 | C | H1 | 149.9° | 30.0° |
| C4 | C1 | C | H2 | 29.9° | 150.0° |
| C4 | C1 | C2 | H3 | 180.0° | 180.0° |
| C6 | C3 | C2 | C1 | 0.1° | 0.1° |
| C6 | C3 | C2 | H4 | 180.0° | 179.9° |
| C6 | C3 | C2 | H3 | 179.9° | 180.0° |
| C | C1 | C2 | C3 | 179.9° | 180.0° |
| C1 | C | H | H1 | 120.0° | 120.1° |
| C1 | C | H | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C | C1 | C2 | H3 | 0.1° | 0.1° |
| C | C1 | C4 | H5 | 0.1° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 179.9° |
| C2 | C1 | C | H | 90.0° | 89.9° |
| C2 | C1 | C | H1 | 29.9° | 150.0° |
| C2 | C1 | C | H2 | 149.9° | 30.1° |
| C1 | C2 | C3 | H4 | 179.9° | 180.0° |
| C2 | C1 | C4 | H5 | 180.0° | 180.0° |
| H | C | H1 | H2 | 120.0° | 120.0° |
| H10 | C13 | H11 | H9 | 120.0° | 120.0° |
| H14 | C15 | H13 | H12 | 120.0° | 119.9° |
| H17 | C17 | H16 | H15 | 120.0° | 120.0° |
| H3 | C2 | C3 | H4 | 0.1° | 0.1° |
| H6 | C8 | C9 | H7 | 78.8° | 60.0° |
| H6 | C8 | C9 | H20 | 36.6° | 180.0° |
| H19 | C8 | C9 | H7 | 165.3° | 179.9° |
| H19 | C8 | C9 | H20 | 79.3° | 59.9° |
