E4X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C27 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| O28 | S21 | doub | 1.42Å | 1.45Å | |
| O29 | S21 | doub | 1.42Å | 1.46Å | |
| BR3 | C25 | sing | 1.89Å | 1.89Å | |
| S21 | C22 | sing | 1.76Å | 1.61Å | |
| S21 | N13 | sing | 1.66Å | 1.61Å | |
| C25 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| N13 | C12 | sing | 1.47Å | 1.47Å | |
| C12 | C15 | sing | 1.51Å | 1.51Å | |
| C12 | C11 | sing | 1.53Å | 1.56Å | |
| C14 | C11 | sing | 1.53Å | 1.54Å | |
| N19 | C15 | doub | 1.29Å | 1.36Å | |
| N19 | N18 | sing | 1.40Å | 1.41Å | |
| C9 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.36Å | 1.40Å | Aromatic |
| C15 | O16 | sing | 1.35Å | 1.40Å | |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C8 | C7 | sing | 1.36Å | 1.40Å | Aromatic |
| N18 | C17 | sing | 1.35Å | 1.33Å | |
| C10 | C5 | doub | 1.41Å | 1.52Å | Aromatic |
| O16 | C17 | sing | 1.34Å | 1.36Å | |
| C17 | O20 | doub | 1.22Å | 1.30Å | |
| C7 | C6 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.42Å | 1.49Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.42Å | Aromatic |
| C6 | C1 | sing | 1.41Å | 1.40Å | Aromatic |
| C4 | C3 | doub | 1.36Å | 1.42Å | Aromatic |
| C1 | C2 | doub | 1.36Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C23 | H8 | sing | 1.08Å | 1.08Å | |
| C24 | H9 | sing | 1.08Å | 1.08Å | |
| C27 | H10 | sing | 1.08Å | 1.08Å | |
| C26 | H11 | sing | 1.08Å | 1.08Å | |
| N13 | H12 | sing | 0.97Å | 1.00Å | |
| N18 | H13 | sing | 0.97Å | 1.00Å | |
| C4 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H15 | sing | 1.08Å | 1.08Å | |
| C2 | H16 | sing | 1.08Å | 1.08Å | |
| C1 | H17 | sing | 1.08Å | 1.08Å | |
| C9 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | C27 | C22 | 119.7° | 120.0° |
| C27 | C26 | C25 | 119.1° | 120.0° |
| C26 | C27 | H10 | 120.2° | 120.0° |
| C27 | C26 | H11 | 120.4° | 120.0° |
| C27 | C22 | S21 | 119.8° | 120.0° |
| C27 | C22 | C23 | 120.8° | 120.1° |
| C22 | C27 | H10 | 120.1° | 120.0° |
| C26 | C25 | BR3 | 117.9° | 120.0° |
| C26 | C25 | C24 | 122.0° | 120.0° |
| C25 | C26 | H11 | 120.5° | 120.0° |
| O28 | S21 | O29 | 112.8° | 123.1° |
| O28 | S21 | C22 | 110.0° | 106.4° |
| O28 | S21 | N13 | 109.0° | 106.4° |
| O29 | S21 | C22 | 106.5° | 106.4° |
| O29 | S21 | N13 | 110.1° | 106.4° |
| BR3 | C25 | C24 | 120.1° | 120.0° |
| C22 | S21 | N13 | 108.4° | 107.2° |
| S21 | C22 | C23 | 119.4° | 119.9° |
| S21 | N13 | C12 | 125.5° | 120.0° |
| S21 | N13 | H12 | 105.3° | 120.0° |
| C25 | C24 | C23 | 118.9° | 120.0° |
| C25 | C24 | H9 | 120.6° | 120.0° |
| C22 | C23 | C24 | 119.6° | 120.0° |
| C22 | C23 | H8 | 120.2° | 120.1° |
| C24 | C23 | H8 | 120.2° | 119.9° |
| C23 | C24 | H9 | 120.5° | 120.0° |
| N13 | C12 | C15 | 112.1° | 109.4° |
| N13 | C12 | C11 | 108.6° | 109.4° |
| N13 | C12 | H6 | 108.8° | 109.4° |
| C12 | N13 | H12 | 105.3° | 120.0° |
| C15 | C12 | C11 | 111.2° | 109.5° |
| C12 | C15 | N19 | 133.0° | 125.4° |
| C12 | C15 | O16 | 116.1° | 125.3° |
| C15 | C12 | H6 | 108.2° | 109.5° |
| C12 | C11 | C14 | 113.6° | 109.5° |
| C12 | C11 | C10 | 112.8° | 109.4° |
| C11 | C12 | H6 | 107.7° | 109.5° |
| C12 | C11 | H7 | 106.9° | 109.5° |
| C14 | C11 | C10 | 108.8° | 109.5° |
| C11 | C14 | H3 | 109.5° | 109.4° |
| C11 | C14 | H4 | 109.5° | 109.5° |
| C11 | C14 | H5 | 109.5° | 109.4° |
| C14 | C11 | H7 | 107.1° | 109.5° |
| C15 | N19 | N18 | 104.7° | 107.9° |
| N19 | C15 | O16 | 110.9° | 109.3° |
| N19 | N18 | C17 | 108.7° | 106.7° |
| N19 | N18 | H13 | 125.6° | 126.6° |
| C8 | C9 | C10 | 120.0° | 121.0° |
| C9 | C8 | C7 | 122.3° | 120.9° |
| C9 | C8 | H2 | 118.8° | 119.5° |
| C8 | C9 | H18 | 120.0° | 119.5° |
| C9 | C10 | C11 | 117.0° | 120.2° |
| C9 | C10 | C5 | 120.1° | 119.6° |
| C10 | C9 | H18 | 120.0° | 119.5° |
| C15 | O16 | C17 | 104.6° | 108.8° |
| C11 | C10 | C5 | 122.9° | 120.2° |
| C10 | C11 | H7 | 107.4° | 109.5° |
| C8 | C7 | C6 | 122.5° | 119.7° |
| C8 | C7 | H1 | 118.7° | 120.1° |
| C7 | C8 | H2 | 118.8° | 119.5° |
| N18 | C17 | O16 | 111.1° | 107.3° |
| N18 | C17 | O20 | 124.7° | 126.4° |
| C17 | N18 | H13 | 125.7° | 126.6° |
| C10 | C5 | C6 | 116.8° | 119.4° |
| C10 | C5 | C4 | 125.7° | 121.2° |
| O16 | C17 | O20 | 124.2° | 126.4° |
| C7 | C6 | C5 | 118.3° | 119.3° |
| C7 | C6 | C1 | 121.5° | 121.3° |
| C6 | C7 | H1 | 118.8° | 120.2° |
| C6 | C5 | C4 | 117.5° | 119.4° |
| C5 | C6 | C1 | 120.1° | 119.3° |
| C5 | C4 | C3 | 120.5° | 119.6° |
| C5 | C4 | H14 | 119.8° | 120.2° |
| C6 | C1 | C2 | 120.3° | 119.6° |
| C6 | C1 | H17 | 119.9° | 120.1° |
| C4 | C3 | C2 | 121.0° | 121.0° |
| C3 | C4 | H14 | 119.8° | 120.2° |
| C4 | C3 | H15 | 119.5° | 119.5° |
| C1 | C2 | C3 | 120.6° | 121.0° |
| C1 | C2 | H16 | 119.7° | 119.5° |
| C2 | C1 | H17 | 119.9° | 120.2° |
| C2 | C3 | H15 | 119.5° | 119.5° |
| C3 | C2 | H16 | 119.7° | 119.5° |
| H3 | C14 | H4 | 109.5° | 109.5° |
| H3 | C14 | H5 | 109.5° | 109.4° |
| H4 | C14 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | C27 | C22 | H10 | 180.0° | 179.5° |
| C27 | C26 | C25 | H11 | 180.0° | 179.5° |
| C27 | C26 | C25 | BR3 | 179.5° | 179.7° |
| C26 | C27 | C22 | S21 | 179.2° | 179.8° |
| C27 | C26 | C25 | C24 | 0.2° | 0.3° |
| C26 | C27 | C22 | C23 | 0.6° | 0.5° |
| C22 | C27 | C26 | C25 | 0.1° | 0.5° |
| C27 | C22 | S21 | O28 | 18.0° | 156.7° |
| C27 | C22 | S21 | O29 | 104.5° | 23.9° |
| C27 | C22 | S21 | C23 | 178.6° | 179.7° |
| C27 | C22 | S21 | N13 | 137.1° | 89.7° |
| C27 | C22 | C23 | C24 | 0.8° | 0.3° |
| C27 | C22 | C23 | H8 | 179.2° | 179.7° |
| C22 | C27 | C26 | H11 | 179.9° | 180.0° |
| C26 | C25 | BR3 | C24 | 179.7° | 179.9° |
| C26 | C25 | C24 | C23 | 0.0° | 0.0° |
| C26 | C25 | C24 | H9 | 180.0° | 180.0° |
| C25 | C26 | C27 | H10 | 179.9° | 180.0° |
| O28 | S21 | O29 | C22 | 120.8° | 122.9° |
| O28 | S21 | O29 | N13 | 122.0° | 123.0° |
| O28 | S21 | C22 | N13 | 119.1° | 113.6° |
| O28 | S21 | C22 | C23 | 163.4° | 23.6° |
| O28 | S21 | N13 | C12 | 47.8° | 178.5° |
| O28 | S21 | N13 | H12 | 74.4° | 1.5° |
| O29 | S21 | C22 | N13 | 118.4° | 113.6° |
| O29 | S21 | C22 | C23 | 74.1° | 156.5° |
| O29 | S21 | N13 | C12 | 171.9° | 48.5° |
| O29 | S21 | N13 | H12 | 49.8° | 131.5° |
| BR3 | C25 | C24 | C23 | 179.7° | 179.9° |
| BR3 | C25 | C24 | H9 | 0.3° | 0.0° |
| BR3 | C25 | C26 | H11 | 0.5° | 0.2° |
| S21 | C22 | C23 | C24 | 179.4° | 179.9° |
| C22 | S21 | N13 | C12 | 72.0° | 65.0° |
| S21 | C22 | C23 | H8 | 0.6° | 0.0° |
| S21 | C22 | C27 | H10 | 0.8° | 0.3° |
| C22 | S21 | N13 | H12 | 165.8° | 115.0° |
| N13 | S21 | C22 | C23 | 44.3° | 90.0° |
| S21 | N13 | C12 | H12 | 122.2° | 180.0° |
| S21 | N13 | C12 | C15 | 88.3° | 95.0° |
| S21 | N13 | C12 | C11 | 148.3° | 145.0° |
| S21 | N13 | C12 | H6 | 31.3° | 25.0° |
| C25 | C24 | C23 | C22 | 0.5° | 0.0° |
| C25 | C24 | C23 | H9 | 180.0° | 180.0° |
| C25 | C24 | C23 | H8 | 179.5° | 180.0° |
| C24 | C25 | C26 | H11 | 179.8° | 179.7° |
| C22 | C23 | C24 | H8 | 180.0° | 180.0° |
| C22 | C23 | C24 | H9 | 179.5° | 180.0° |
| C23 | C22 | C27 | H10 | 179.4° | 180.0° |
| N13 | C12 | C15 | C11 | 121.9° | 120.0° |
| N13 | C12 | C15 | H6 | 120.0° | 120.0° |
| N13 | C12 | C11 | H6 | 117.6° | 120.0° |
| N13 | C12 | C11 | C14 | 66.6° | 60.0° |
| N13 | C12 | C15 | N19 | 102.7° | 34.8° |
| N13 | C12 | C15 | O16 | 78.9° | 145.0° |
| N13 | C12 | C11 | C10 | 169.0° | 180.0° |
| N13 | C12 | C11 | H7 | 51.2° | 60.0° |
| C15 | C12 | C11 | H6 | 118.5° | 120.1° |
| C15 | C12 | C11 | C14 | 169.5° | 180.0° |
| C12 | C15 | N19 | O16 | 178.5° | 179.8° |
| C12 | C15 | N19 | N18 | 179.1° | 179.9° |
| C15 | C12 | C11 | C10 | 45.1° | 60.1° |
| C12 | C15 | O16 | C17 | 179.3° | 179.8° |
| C15 | C12 | C11 | H7 | 72.7° | 60.0° |
| C15 | C12 | N13 | H12 | 149.5° | 85.0° |
| C12 | C11 | C14 | C10 | 126.5° | 120.0° |
| C12 | C11 | C14 | H7 | 117.8° | 120.0° |
| C11 | C12 | C15 | N19 | 135.5° | 85.2° |
| C12 | C11 | C10 | C9 | 60.2° | 56.3° |
| C11 | C12 | C15 | O16 | 42.9° | 95.0° |
| C12 | C11 | C10 | H7 | 117.5° | 120.0° |
| C12 | C11 | C10 | C5 | 119.7° | 124.1° |
| C12 | C11 | C14 | H3 | 180.0° | 60.0° |
| C12 | C11 | C14 | H4 | 60.0° | 60.0° |
| C12 | C11 | C14 | H5 | 60.0° | 180.0° |
| C11 | C12 | N13 | H12 | 26.1° | 35.0° |
| C14 | C11 | C10 | C9 | 66.7° | 63.6° |
| C14 | C11 | C10 | H7 | 115.5° | 120.0° |
| C14 | C11 | C10 | C5 | 113.4° | 115.9° |
| C11 | C14 | H3 | H4 | 120.0° | 120.0° |
| C11 | C14 | H3 | H5 | 120.0° | 119.9° |
| C11 | C14 | H4 | H5 | 120.0° | 120.0° |
| C14 | C11 | C12 | H6 | 51.0° | 60.0° |
| C15 | N19 | N18 | C17 | 0.5° | 0.0° |
| N19 | C15 | O16 | C17 | 0.6° | 0.4° |
| N19 | C15 | C12 | H6 | 17.3° | 154.7° |
| C15 | N19 | N18 | H13 | 179.5° | 179.9° |
| N18 | N19 | C15 | O16 | 0.6° | 0.2° |
| N19 | N18 | C17 | H13 | 180.0° | 179.9° |
| N19 | N18 | C17 | O16 | 0.1° | 0.3° |
| N19 | N18 | C17 | O20 | 179.5° | 180.0° |
| C8 | C9 | C10 | H18 | 180.0° | 179.6° |
| C8 | C9 | C10 | C11 | 179.5° | 179.7° |
| C9 | C8 | C7 | H2 | 180.0° | 180.0° |
| C8 | C9 | C10 | C5 | 0.4° | 0.8° |
| C9 | C8 | C7 | C6 | 0.7° | 0.0° |
| C9 | C8 | C7 | H1 | 179.3° | 179.7° |
| C9 | C10 | C11 | C5 | 179.9° | 179.5° |
| C10 | C9 | C8 | C7 | 0.3° | 0.5° |
| C9 | C10 | C5 | C6 | 0.7° | 0.5° |
| C9 | C10 | C5 | C4 | 179.1° | 180.0° |
| C10 | C9 | C8 | H2 | 179.7° | 179.5° |
| C9 | C10 | C11 | H7 | 177.8° | 176.3° |
| C15 | O16 | C17 | N18 | 0.2° | 0.4° |
| C15 | O16 | C17 | O20 | 179.8° | 179.8° |
| O16 | C15 | C12 | H6 | 161.1° | 25.1° |
| C11 | C10 | C5 | C6 | 179.2° | 180.0° |
| C11 | C10 | C5 | C4 | 0.8° | 0.5° |
| C10 | C11 | C14 | H3 | 53.6° | 59.9° |
| C10 | C11 | C14 | H4 | 66.5° | 180.0° |
| C10 | C11 | C14 | H5 | 173.6° | 60.0° |
| C10 | C11 | C12 | H6 | 73.3° | 60.0° |
| C11 | C10 | C9 | H18 | 0.5° | 0.1° |
| C8 | C7 | C6 | H1 | 180.0° | 179.7° |
| C8 | C7 | C6 | C5 | 0.3° | 0.3° |
| C8 | C7 | C6 | C1 | 180.0° | 179.8° |
| C7 | C8 | C9 | H18 | 179.7° | 179.9° |
| N18 | C17 | O16 | O20 | 179.6° | 179.8° |
| C10 | C5 | C6 | C7 | 0.3° | 0.0° |
| C10 | C5 | C6 | C4 | 178.5° | 179.5° |
| C10 | C5 | C6 | C1 | 179.3° | 180.0° |
| C10 | C5 | C4 | C3 | 179.8° | 180.0° |
| C5 | C10 | C11 | H7 | 2.1° | 4.2° |
| C10 | C5 | C4 | H14 | 0.2° | 0.0° |
| C5 | C10 | C9 | H18 | 179.6° | 179.7° |
| O16 | C17 | N18 | H13 | 179.8° | 179.7° |
| O20 | C17 | N18 | H13 | 0.6° | 0.1° |
| C7 | C6 | C5 | C1 | 179.7° | 179.9° |
| C7 | C6 | C5 | C4 | 178.9° | 179.5° |
| C7 | C6 | C1 | C2 | 179.4° | 180.0° |
| C6 | C7 | C8 | H2 | 179.3° | 179.9° |
| C7 | C6 | C1 | H17 | 0.6° | 0.0° |
| C6 | C5 | C4 | C3 | 1.8° | 0.5° |
| C5 | C6 | C1 | C2 | 0.9° | 0.1° |
| C5 | C6 | C7 | H1 | 179.7° | 180.0° |
| C6 | C5 | C4 | H14 | 178.2° | 179.5° |
| C5 | C6 | C1 | H17 | 179.1° | 179.9° |
| C4 | C5 | C6 | C1 | 0.8° | 0.5° |
| C5 | C4 | C3 | H14 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 1.2° | 0.1° |
| C5 | C4 | C3 | H15 | 178.8° | 180.0° |
| C6 | C1 | C2 | H17 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 1.7° | 0.6° |
| C1 | C6 | C7 | H1 | 0.0° | 0.1° |
| C6 | C1 | C2 | H16 | 178.3° | 180.0° |
| C4 | C3 | C2 | C1 | 0.6° | 0.6° |
| C4 | C3 | C2 | H15 | 180.0° | 179.9° |
| C4 | C3 | C2 | H16 | 179.4° | 180.0° |
| C1 | C2 | C3 | H16 | 180.0° | 179.4° |
| C1 | C2 | C3 | H15 | 179.4° | 179.4° |
| C2 | C3 | C4 | H14 | 178.9° | 180.0° |
| C3 | C2 | C1 | H17 | 178.3° | 179.4° |
| H1 | C7 | C8 | H2 | 0.7° | 0.2° |
| H2 | C8 | C9 | H18 | 0.3° | 0.0° |
| H3 | C14 | H4 | H5 | 120.0° | 120.0° |
| H3 | C14 | C11 | H7 | 62.2° | 180.0° |
| H4 | C14 | C11 | H7 | 177.8° | 60.0° |
| H5 | C14 | C11 | H7 | 57.8° | 60.0° |
| H6 | C12 | C11 | H7 | 168.9° | 180.0° |
| H6 | C12 | N13 | H12 | 90.8° | 155.0° |
| H8 | C23 | C24 | H9 | 0.5° | 0.0° |
| H10 | C27 | C26 | H11 | 0.1° | 0.6° |
| H14 | C4 | C3 | H15 | 1.2° | 0.0° |
| H15 | C3 | C2 | H16 | 0.6° | 0.0° |
| H16 | C2 | C1 | H17 | 1.7° | 0.0° |
