29E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | doub | 1.36Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.41Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| S | C17 | sing | 1.76Å | 1.74Å | Aromatic |
| S | C14 | sing | 1.76Å | 1.72Å | Aromatic |
| C9 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.36Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.33Å | 1.40Å | Aromatic |
| C8 | C13 | sing | 1.42Å | 1.49Å | Aromatic |
| C5 | C4 | doub | 1.37Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C4 | sing | 1.41Å | 1.49Å | Aromatic |
| C13 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | O | sing | 1.36Å | 1.36Å | |
| C16 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | C3 | sing | 1.51Å | 1.48Å | |
| C14 | C15 | doub | 1.33Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.36Å | 1.39Å | Aromatic |
| C3 | O | sing | 1.43Å | 1.42Å | |
| C3 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C1 | N | sing | 1.47Å | 1.46Å | |
| C | N | sing | 1.47Å | 1.45Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| N | H4 | sing | 1.01Å | 1.00Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C10 | H16 | sing | 1.08Å | 1.08Å | |
| C9 | H17 | sing | 1.08Å | 1.08Å | |
| C7 | H18 | sing | 1.08Å | 1.08Å | |
| C6 | H19 | sing | 1.08Å | 1.08Å | |
| C5 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C7 | C8 | 121.2° | 119.8° |
| C7 | C6 | C5 | 122.3° | 121.1° |
| C6 | C7 | H18 | 119.4° | 120.1° |
| C7 | C6 | H19 | 118.8° | 119.5° |
| C7 | C8 | C9 | 120.9° | 121.2° |
| C7 | C8 | C13 | 118.8° | 119.4° |
| C8 | C7 | H18 | 119.4° | 120.1° |
| C6 | C5 | C4 | 120.4° | 121.0° |
| C5 | C6 | H19 | 118.9° | 119.4° |
| C6 | C5 | H20 | 119.8° | 119.5° |
| C17 | S | C14 | 93.8° | 91.0° |
| S | C17 | C16 | 107.1° | 109.6° |
| S | C17 | H11 | 126.5° | 125.3° |
| S | C14 | C3 | 124.6° | 125.2° |
| S | C14 | C15 | 111.8° | 109.6° |
| C8 | C9 | C10 | 118.5° | 119.7° |
| C9 | C8 | C13 | 120.3° | 119.4° |
| C8 | C9 | H17 | 120.7° | 120.2° |
| C9 | C10 | C11 | 121.0° | 120.9° |
| C9 | C10 | H16 | 119.5° | 119.6° |
| C10 | C9 | H17 | 120.7° | 120.1° |
| C17 | C16 | C15 | 116.6° | 114.9° |
| C16 | C17 | H11 | 126.4° | 125.2° |
| C17 | C16 | H12 | 121.7° | 122.6° |
| C8 | C13 | C4 | 117.7° | 119.3° |
| C8 | C13 | C12 | 119.5° | 119.4° |
| C5 | C4 | C13 | 119.5° | 119.5° |
| C5 | C4 | O | 120.0° | 120.3° |
| C4 | C5 | H20 | 119.8° | 119.5° |
| C10 | C11 | C12 | 122.7° | 121.0° |
| C10 | C11 | H15 | 118.6° | 119.5° |
| C11 | C10 | H16 | 119.5° | 119.5° |
| C4 | C13 | C12 | 122.8° | 121.3° |
| C13 | C4 | O | 120.4° | 120.2° |
| C13 | C12 | C11 | 118.0° | 119.7° |
| C13 | C12 | H14 | 121.0° | 120.2° |
| C4 | O | C3 | 119.7° | 117.0° |
| C16 | C15 | C14 | 110.8° | 114.9° |
| C15 | C16 | H12 | 121.7° | 122.5° |
| C16 | C15 | H13 | 124.6° | 122.5° |
| C3 | C14 | C15 | 123.6° | 125.2° |
| C14 | C3 | O | 110.1° | 109.4° |
| C14 | C3 | C2 | 106.8° | 109.5° |
| C14 | C3 | H10 | 111.4° | 109.4° |
| C14 | C15 | H13 | 124.6° | 122.6° |
| C11 | C12 | H14 | 121.1° | 120.2° |
| C12 | C11 | H15 | 118.7° | 119.5° |
| O | C3 | C2 | 105.2° | 109.5° |
| O | C3 | H10 | 112.3° | 109.4° |
| C3 | C2 | C1 | 111.0° | 109.5° |
| C3 | C2 | H8 | 109.1° | 109.5° |
| C3 | C2 | H9 | 109.1° | 109.5° |
| C2 | C3 | H10 | 110.8° | 109.5° |
| C2 | C1 | N | 109.7° | 109.5° |
| C2 | C1 | H6 | 109.4° | 109.5° |
| C2 | C1 | H7 | 109.4° | 109.5° |
| C1 | C2 | H8 | 109.1° | 109.5° |
| C1 | C2 | H9 | 109.1° | 109.5° |
| C1 | N | C | 119.8° | 111.0° |
| C1 | N | H4 | 106.9° | 111.0° |
| N | C1 | H6 | 109.4° | 109.4° |
| N | C1 | H7 | 109.4° | 109.5° |
| N | C | H1 | 109.5° | 109.5° |
| N | C | H2 | 109.5° | 109.5° |
| N | C | H3 | 109.5° | 109.5° |
| C | N | H4 | 106.8° | 111.0° |
| H1 | C | H2 | 109.5° | 109.5° |
| H1 | C | H3 | 109.5° | 109.5° |
| H2 | C | H3 | 109.4° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H8 | C2 | H9 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C7 | C8 | H18 | 180.0° | 179.8° |
| C7 | C6 | C5 | H19 | 180.0° | 179.8° |
| C6 | C7 | C8 | C9 | 179.8° | 180.0° |
| C6 | C7 | C8 | C13 | 0.0° | 0.1° |
| C7 | C6 | C5 | C4 | 0.1° | 0.5° |
| C7 | C6 | C5 | H20 | 179.9° | 180.0° |
| C8 | C7 | C6 | C5 | 0.0° | 0.2° |
| C7 | C8 | C9 | C13 | 179.8° | 179.9° |
| C7 | C8 | C9 | C10 | 179.9° | 180.0° |
| C7 | C8 | C13 | C4 | 0.0° | 0.1° |
| C7 | C8 | C13 | C12 | 179.7° | 180.0° |
| C7 | C8 | C9 | H17 | 0.1° | 0.0° |
| C8 | C7 | C6 | H19 | 180.0° | 179.9° |
| C6 | C5 | C4 | H20 | 180.0° | 179.5° |
| C6 | C5 | C4 | C13 | 0.2° | 0.5° |
| C6 | C5 | C4 | O | 179.9° | 179.7° |
| C5 | C6 | C7 | H18 | 180.0° | 180.0° |
| S | C17 | C16 | H11 | 180.0° | 180.0° |
| S | C17 | C16 | C15 | 0.1° | 0.2° |
| C17 | S | C14 | C3 | 179.6° | 180.0° |
| C17 | S | C14 | C15 | 0.2° | 0.2° |
| S | C17 | C16 | H12 | 179.9° | 180.0° |
| C14 | S | C17 | C16 | 0.1° | 0.0° |
| S | C14 | C15 | C16 | 0.3° | 0.4° |
| S | C14 | C3 | C15 | 179.3° | 179.7° |
| S | C14 | C3 | O | 111.8° | 34.7° |
| S | C14 | C3 | C2 | 134.5° | 85.3° |
| S | C14 | C3 | H10 | 13.4° | 154.6° |
| C14 | S | C17 | H11 | 179.9° | 179.9° |
| S | C14 | C15 | H13 | 179.8° | 179.7° |
| C8 | C9 | C10 | H17 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.3° | 0.0° |
| C9 | C8 | C13 | C4 | 179.7° | 180.0° |
| C9 | C8 | C13 | C12 | 0.0° | 0.0° |
| C8 | C9 | C10 | H16 | 179.7° | 180.0° |
| C9 | C8 | C7 | H18 | 0.2° | 0.2° |
| C10 | C9 | C8 | C13 | 0.1° | 0.1° |
| C9 | C10 | C11 | H16 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.4° | 0.0° |
| C9 | C10 | C11 | H15 | 179.6° | 180.0° |
| C17 | C16 | C15 | H12 | 180.0° | 179.8° |
| C17 | C16 | C15 | C14 | 0.2° | 0.4° |
| C17 | C16 | C15 | H13 | 179.8° | 179.7° |
| C8 | C13 | C4 | C5 | 0.1° | 0.2° |
| C8 | C13 | C4 | C12 | 179.7° | 179.9° |
| C8 | C13 | C4 | O | 180.0° | 180.0° |
| C8 | C13 | C12 | C11 | 0.0° | 0.0° |
| C8 | C13 | C12 | H14 | 180.0° | 180.0° |
| C13 | C8 | C9 | H17 | 179.8° | 179.9° |
| C13 | C8 | C7 | H18 | 180.0° | 179.8° |
| C5 | C4 | C13 | O | 179.9° | 179.8° |
| C5 | C4 | C13 | C12 | 179.8° | 179.7° |
| C5 | C4 | O | C3 | 37.7° | 5.5° |
| C4 | C5 | C6 | H19 | 179.9° | 179.8° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C10 | C11 | C12 | H15 | 180.0° | 180.0° |
| C10 | C11 | C12 | H14 | 179.8° | 180.0° |
| C11 | C10 | C9 | H17 | 179.6° | 180.0° |
| C4 | C13 | C12 | C11 | 179.7° | 180.0° |
| C13 | C4 | O | C3 | 142.5° | 174.3° |
| C4 | C13 | C12 | H14 | 0.3° | 0.1° |
| C13 | C4 | C5 | H20 | 179.8° | 180.0° |
| C12 | C13 | C4 | O | 0.3° | 0.1° |
| C13 | C12 | C11 | H14 | 180.0° | 180.0° |
| C13 | C12 | C11 | H15 | 179.8° | 180.0° |
| C4 | O | C3 | C14 | 83.5° | 84.2° |
| C4 | O | C3 | C2 | 161.8° | 155.7° |
| C4 | O | C3 | H10 | 41.2° | 35.7° |
| O | C4 | C5 | H20 | 0.1° | 0.2° |
| C16 | C15 | C14 | C3 | 179.7° | 179.9° |
| C16 | C15 | C14 | H13 | 180.0° | 179.9° |
| C15 | C16 | C17 | H11 | 179.9° | 179.8° |
| C14 | C3 | O | C2 | 114.7° | 120.0° |
| C14 | C3 | O | H10 | 124.7° | 119.9° |
| C14 | C3 | C2 | H10 | 121.5° | 120.0° |
| C14 | C3 | C2 | C1 | 163.8° | 175.0° |
| C14 | C3 | C2 | H8 | 43.5° | 55.0° |
| C14 | C3 | C2 | H9 | 76.0° | 64.9° |
| C3 | C14 | C15 | H13 | 0.3° | 0.0° |
| C15 | C14 | C3 | O | 68.8° | 145.0° |
| C15 | C14 | C3 | C2 | 44.8° | 95.0° |
| C15 | C14 | C3 | H10 | 166.0° | 25.1° |
| C14 | C15 | C16 | H12 | 179.8° | 179.8° |
| C12 | C11 | C10 | H16 | 179.6° | 179.9° |
| O | C3 | C2 | H10 | 121.6° | 120.0° |
| O | C3 | C2 | C1 | 46.8° | 65.0° |
| O | C3 | C2 | H8 | 73.4° | 175.0° |
| O | C3 | C2 | H9 | 167.0° | 55.1° |
| C3 | C2 | C1 | H8 | 120.3° | 120.0° |
| C3 | C2 | C1 | H9 | 120.2° | 120.0° |
| C3 | C2 | C1 | N | 146.2° | 180.0° |
| C3 | C2 | C1 | H6 | 26.2° | 60.0° |
| C3 | C2 | C1 | H7 | 93.7° | 60.0° |
| C3 | C2 | H8 | H9 | 119.3° | 120.0° |
| C2 | C1 | N | H6 | 120.0° | 120.0° |
| C2 | C1 | N | H7 | 120.0° | 120.0° |
| C2 | C1 | N | C | 17.6° | 180.0° |
| C2 | C1 | N | H4 | 139.0° | 56.0° |
| C2 | C1 | H6 | H7 | 119.9° | 120.0° |
| C1 | C2 | H8 | H9 | 119.3° | 120.0° |
| C1 | C2 | C3 | H10 | 74.8° | 55.0° |
| C1 | N | C | H4 | 121.5° | 124.0° |
| C1 | N | C | H1 | 180.0° | 60.0° |
| C1 | N | C | H2 | 60.0° | 60.0° |
| C1 | N | C | H3 | 60.0° | 180.0° |
| N | C1 | H6 | H7 | 119.9° | 120.0° |
| N | C1 | C2 | H8 | 93.5° | 60.0° |
| N | C1 | C2 | H9 | 26.0° | 60.0° |
| N | C | H1 | H2 | 120.0° | 120.0° |
| N | C | H1 | H3 | 120.0° | 120.0° |
| N | C | H2 | H3 | 120.0° | 120.0° |
| C | N | C1 | H6 | 102.5° | 59.9° |
| C | N | C1 | H7 | 137.6° | 60.0° |
| H1 | C | H2 | H3 | 120.0° | 120.0° |
| H1 | C | N | H4 | 58.5° | 176.0° |
| H2 | C | N | H4 | 178.5° | 64.0° |
| H3 | C | N | H4 | 61.5° | 56.0° |
| H4 | N | C1 | H6 | 19.0° | 64.0° |
| H4 | N | C1 | H7 | 101.0° | 176.0° |
| H6 | C1 | C2 | H8 | 146.5° | 180.0° |
| H6 | C1 | C2 | H9 | 94.0° | 60.0° |
| H7 | C1 | C2 | H8 | 26.6° | 60.0° |
| H7 | C1 | C2 | H9 | 146.1° | 180.0° |
| H8 | C2 | C3 | H10 | 165.0° | 65.0° |
| H9 | C2 | C3 | H10 | 45.5° | 175.1° |
| H11 | C17 | C16 | H12 | 0.1° | 0.0° |
| H12 | C16 | C15 | H13 | 0.2° | 0.1° |
| H14 | C12 | C11 | H15 | 0.2° | 0.0° |
| H15 | C11 | C10 | H16 | 0.4° | 0.0° |
| H16 | C10 | C9 | H17 | 0.4° | 0.0° |
| H18 | C7 | C6 | H19 | 0.0° | 0.2° |
| H19 | C6 | C5 | H20 | 0.1° | 0.3° |
