1IE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | S1 | sing | 1.81Å | 1.83Å | |
| C17 | C18 | doub | 1.36Å | 1.54Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.54Å | Aromatic |
| C18 | C8 | sing | 1.41Å | 1.51Å | Aromatic |
| S1 | C2 | sing | 1.76Å | 1.77Å | |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | N1 | sing | 1.40Å | 1.42Å | |
| C16 | C9 | doub | 1.38Å | 1.50Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.47Å | 1.40Å | Aromatic |
| N1 | C7 | sing | 1.37Å | 1.42Å | |
| C7 | C15 | sing | 1.47Å | 1.42Å | Aromatic |
| C9 | N2 | sing | 1.39Å | 1.31Å | Aromatic |
| N2 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | C10 | doub | 1.41Å | 1.42Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.36Å | 1.34Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.35Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | S1 | C2 | 106.1° | 103.0° |
| S1 | C1 | H2 | 109.5° | 109.4° |
| S1 | C1 | H3 | 109.5° | 109.5° |
| S1 | C1 | H4 | 109.5° | 109.5° |
| C18 | C17 | C16 | 109.2° | 110.0° |
| C17 | C18 | C8 | 104.3° | 108.1° |
| C18 | C17 | H14 | 125.4° | 125.0° |
| C17 | C18 | H15 | 127.9° | 125.9° |
| C17 | C16 | C9 | 102.7° | 108.8° |
| C17 | C16 | H13 | 128.6° | 125.6° |
| C16 | C17 | H14 | 125.4° | 125.0° |
| C18 | C8 | C7 | 129.7° | 134.0° |
| C18 | C8 | C9 | 109.8° | 106.6° |
| C8 | C18 | H15 | 127.8° | 126.0° |
| S1 | C2 | C3 | 120.0° | 120.1° |
| S1 | C2 | C19 | 120.4° | 120.0° |
| C3 | C2 | C19 | 119.6° | 119.9° |
| C2 | C3 | C4 | 119.8° | 120.1° |
| C2 | C3 | H6 | 120.1° | 120.0° |
| C2 | C19 | C6 | 120.3° | 119.9° |
| C2 | C19 | H16 | 119.9° | 120.1° |
| C3 | C4 | C5 | 120.4° | 120.1° |
| C4 | C3 | H6 | 120.1° | 119.9° |
| C3 | C4 | H7 | 119.8° | 120.0° |
| C19 | C6 | C5 | 119.8° | 119.9° |
| C19 | C6 | N1 | 117.2° | 120.1° |
| C6 | C19 | H16 | 119.8° | 120.0° |
| C5 | C6 | N1 | 122.9° | 120.0° |
| C6 | C5 | C4 | 119.9° | 120.1° |
| C6 | C5 | H8 | 120.0° | 120.0° |
| C6 | N1 | C7 | 130.6° | 120.0° |
| C6 | N1 | H1 | 114.7° | 120.0° |
| C16 | C9 | C8 | 113.5° | 106.5° |
| C16 | C9 | N2 | 123.7° | 133.4° |
| C9 | C16 | H13 | 128.7° | 125.6° |
| C5 | C4 | H7 | 119.8° | 120.0° |
| C4 | C5 | H8 | 120.0° | 119.9° |
| C7 | C8 | C9 | 120.5° | 119.4° |
| C8 | C7 | N1 | 123.3° | 120.7° |
| C8 | C7 | C15 | 117.3° | 118.5° |
| C8 | C9 | N2 | 122.8° | 120.1° |
| N1 | C7 | C15 | 119.2° | 120.8° |
| C7 | N1 | H1 | 114.7° | 120.0° |
| C7 | C15 | C10 | 118.1° | 120.0° |
| C7 | C15 | C14 | 123.2° | 120.2° |
| C9 | N2 | C10 | 118.7° | 121.2° |
| C9 | N2 | H5 | 120.6° | 119.4° |
| N2 | C10 | C15 | 122.5° | 120.9° |
| N2 | C10 | C11 | 118.9° | 119.8° |
| C10 | N2 | H5 | 120.7° | 119.4° |
| C10 | C15 | C14 | 118.6° | 119.8° |
| C15 | C10 | C11 | 118.6° | 119.3° |
| C15 | C14 | C13 | 120.4° | 119.9° |
| C15 | C14 | H12 | 119.8° | 120.0° |
| C10 | C11 | C12 | 120.2° | 119.9° |
| C10 | C11 | H9 | 119.9° | 120.0° |
| C14 | C13 | C12 | 120.7° | 120.5° |
| C14 | C13 | H11 | 119.7° | 119.8° |
| C13 | C14 | H12 | 119.8° | 120.0° |
| C11 | C12 | C13 | 121.3° | 120.6° |
| C12 | C11 | H9 | 119.9° | 120.1° |
| C11 | C12 | H10 | 119.4° | 119.7° |
| C13 | C12 | H10 | 119.4° | 119.7° |
| C12 | C13 | H11 | 119.7° | 119.7° |
| H2 | C1 | H3 | 109.4° | 109.4° |
| H2 | C1 | H4 | 109.5° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | S1 | C2 | C3 | 166.4° | 0.0° |
| C1 | S1 | C2 | C19 | 16.5° | 179.5° |
| S1 | C1 | H2 | H3 | 120.0° | 119.9° |
| S1 | C1 | H2 | H4 | 120.0° | 120.0° |
| S1 | C1 | H3 | H4 | 120.0° | 120.0° |
| C18 | C17 | C16 | H14 | 180.0° | 180.0° |
| C17 | C18 | C8 | H15 | 180.0° | 180.0° |
| C18 | C17 | C16 | C9 | 6.4° | 0.0° |
| C17 | C18 | C8 | C7 | 177.6° | 179.3° |
| C17 | C18 | C8 | C9 | 4.3° | 0.0° |
| C18 | C17 | C16 | H13 | 173.6° | 180.0° |
| C16 | C17 | C18 | C8 | 6.6° | 0.0° |
| C17 | C16 | C9 | H13 | 180.0° | 180.0° |
| C17 | C16 | C9 | C8 | 3.8° | 0.0° |
| C17 | C16 | C9 | N2 | 176.0° | 180.0° |
| C16 | C17 | C18 | H15 | 173.4° | 180.0° |
| C18 | C8 | C9 | C16 | 0.3° | 0.0° |
| C18 | C8 | C7 | C9 | 178.0° | 179.3° |
| C18 | C8 | C7 | N1 | 1.8° | 0.4° |
| C18 | C8 | C7 | C15 | 178.0° | 179.9° |
| C18 | C8 | C9 | N2 | 179.9° | 180.0° |
| C8 | C18 | C17 | H14 | 173.4° | 180.0° |
| S1 | C2 | C3 | C19 | 177.1° | 179.5° |
| S1 | C2 | C3 | C4 | 179.1° | 180.0° |
| S1 | C2 | C19 | C6 | 178.6° | 180.0° |
| C2 | S1 | C1 | H2 | 180.0° | 60.0° |
| C2 | S1 | C1 | H3 | 60.0° | 180.0° |
| C2 | S1 | C1 | H4 | 60.0° | 60.0° |
| S1 | C2 | C3 | H6 | 0.9° | 0.3° |
| S1 | C2 | C19 | H16 | 1.4° | 0.2° |
| C2 | C3 | C4 | H6 | 180.0° | 179.7° |
| C3 | C2 | C19 | C6 | 4.3° | 0.5° |
| C2 | C3 | C4 | C5 | 1.2° | 0.2° |
| C2 | C3 | C4 | H7 | 178.8° | 179.7° |
| C3 | C2 | C19 | H16 | 175.8° | 179.7° |
| C19 | C2 | C3 | C4 | 1.9° | 0.5° |
| C2 | C19 | C6 | H16 | 180.0° | 179.8° |
| C2 | C19 | C6 | C5 | 3.5° | 0.3° |
| C2 | C19 | C6 | N1 | 179.5° | 179.8° |
| C19 | C2 | C3 | H6 | 178.1° | 179.8° |
| C3 | C4 | C5 | C6 | 1.9° | 0.0° |
| C3 | C4 | C5 | H7 | 180.0° | 180.0° |
| C3 | C4 | C5 | H8 | 178.0° | 180.0° |
| C19 | C6 | C5 | N1 | 175.8° | 180.0° |
| C19 | C6 | C5 | C4 | 0.4° | 0.0° |
| C19 | C6 | N1 | C7 | 164.1° | 172.0° |
| C19 | C6 | N1 | H1 | 15.9° | 7.6° |
| C19 | C6 | C5 | H8 | 179.6° | 180.0° |
| C6 | C5 | C4 | H8 | 180.0° | 180.0° |
| C5 | C6 | N1 | C7 | 11.8° | 8.0° |
| C5 | C6 | N1 | H1 | 168.2° | 172.3° |
| C6 | C5 | C4 | H7 | 178.0° | 180.0° |
| C5 | C6 | C19 | H16 | 176.5° | 180.0° |
| N1 | C6 | C5 | C4 | 176.2° | 180.0° |
| C6 | N1 | C7 | C8 | 133.2° | 118.8° |
| C6 | N1 | C7 | H1 | 180.0° | 179.6° |
| C6 | N1 | C7 | C15 | 50.7° | 61.8° |
| N1 | C6 | C5 | H8 | 3.8° | 0.0° |
| N1 | C6 | C19 | H16 | 0.5° | 0.0° |
| C16 | C9 | C8 | C7 | 178.6° | 179.4° |
| C16 | C9 | C8 | N2 | 179.8° | 180.0° |
| C16 | C9 | N2 | C10 | 178.5° | 180.0° |
| C16 | C9 | N2 | H5 | 1.5° | 0.3° |
| C9 | C16 | C17 | H14 | 173.6° | 180.0° |
| C5 | C4 | C3 | H6 | 178.9° | 179.9° |
| C8 | C7 | N1 | C15 | 176.1° | 179.4° |
| C7 | C8 | C9 | N2 | 1.5° | 0.5° |
| C8 | C7 | C15 | C10 | 3.8° | 0.6° |
| C8 | C7 | C15 | C14 | 175.9° | 179.5° |
| C8 | C7 | N1 | H1 | 46.8° | 61.5° |
| C7 | C8 | C18 | H15 | 2.4° | 0.6° |
| C9 | C8 | C7 | N1 | 179.7° | 179.8° |
| C9 | C8 | C7 | C15 | 4.1° | 0.8° |
| C8 | C9 | N2 | C10 | 1.3° | 0.0° |
| C8 | C9 | N2 | H5 | 178.7° | 179.8° |
| C8 | C9 | C16 | H13 | 176.2° | 179.9° |
| C9 | C8 | C18 | H15 | 175.7° | 180.0° |
| N1 | C7 | C15 | C10 | 179.8° | 180.0° |
| N1 | C7 | C15 | C14 | 0.4° | 0.1° |
| C7 | C15 | C10 | N2 | 1.2° | 0.1° |
| C7 | C15 | C10 | C14 | 179.8° | 179.9° |
| C7 | C15 | C10 | C11 | 179.3° | 180.0° |
| C7 | C15 | C14 | C13 | 175.8° | 180.0° |
| C15 | C7 | N1 | H1 | 129.3° | 117.9° |
| C7 | C15 | C14 | H12 | 4.2° | 0.2° |
| C9 | N2 | C10 | H5 | 180.0° | 179.7° |
| C9 | N2 | C10 | C15 | 1.4° | 0.2° |
| C9 | N2 | C10 | C11 | 176.6° | 179.7° |
| N2 | C9 | C16 | H13 | 4.0° | 0.0° |
| N2 | C10 | C15 | C11 | 178.1° | 179.9° |
| N2 | C10 | C15 | C14 | 178.5° | 180.0° |
| N2 | C10 | C11 | C12 | 174.9° | 180.0° |
| N2 | C10 | C11 | H9 | 5.2° | 0.1° |
| C10 | C15 | C14 | C13 | 3.9° | 0.1° |
| C15 | C10 | C11 | C12 | 3.3° | 0.1° |
| C15 | C10 | N2 | H5 | 178.6° | 180.0° |
| C15 | C10 | C11 | H9 | 176.7° | 180.0° |
| C10 | C15 | C14 | H12 | 176.0° | 180.0° |
| C14 | C15 | C10 | C11 | 0.5° | 0.1° |
| C15 | C14 | C13 | H12 | 180.0° | 179.8° |
| C15 | C14 | C13 | C12 | 3.6° | 0.1° |
| C15 | C14 | C13 | H11 | 176.4° | 179.9° |
| C10 | C11 | C12 | H9 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 3.8° | 0.1° |
| C11 | C10 | N2 | H5 | 3.4° | 0.0° |
| C10 | C11 | C12 | H10 | 176.2° | 180.0° |
| C14 | C13 | C12 | C11 | 0.2° | 0.1° |
| C14 | C13 | C12 | H11 | 180.0° | 180.0° |
| C14 | C13 | C12 | H10 | 179.7° | 180.0° |
| C11 | C12 | C13 | H10 | 180.0° | 180.0° |
| C11 | C12 | C13 | H11 | 179.7° | 179.9° |
| C13 | C12 | C11 | H9 | 176.2° | 180.0° |
| C12 | C13 | C14 | H12 | 176.3° | 179.9° |
| H2 | C1 | H3 | H4 | 120.0° | 120.0° |
| H6 | C3 | C4 | H7 | 1.2° | 0.0° |
| H7 | C4 | C5 | H8 | 2.0° | 0.0° |
| H9 | C11 | C12 | H10 | 3.8° | 0.0° |
| H10 | C12 | C13 | H11 | 0.3° | 0.0° |
| H11 | C13 | C14 | H12 | 3.6° | 0.1° |
| H13 | C16 | C17 | H14 | 6.4° | 0.0° |
| H14 | C17 | C18 | H15 | 6.7° | 0.0° |
