4VX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.49Å | |
| C11 | N1 | sing | 1.46Å | 1.46Å | |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| S2 | C12 | sing | 1.71Å | 1.73Å | Aromatic |
| S2 | C13 | sing | 1.76Å | 1.72Å | Aromatic |
| C12 | C15 | doub | 1.34Å | 1.37Å | Aromatic |
| O1 | C16 | doub | 1.22Å | 1.23Å | |
| N1 | C5 | sing | 1.37Å | 1.41Å | Aromatic |
| N1 | C7 | sing | 1.40Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.42Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C13 | sing | 1.47Å | 1.49Å | |
| C16 | N2 | sing | 1.35Å | 1.33Å | |
| C2 | BR1 | sing | 1.89Å | 1.90Å | |
| C2 | C1 | doub | 1.37Å | 1.38Å | Aromatic |
| C13 | C14 | doub | 1.37Å | 1.38Å | Aromatic |
| O2 | N2 | sing | 1.42Å | 1.39Å | |
| C15 | C14 | sing | 1.37Å | 1.41Å | Aromatic |
| C17 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C10 | sing | 1.51Å | 1.51Å | |
| C7 | C9 | sing | 1.51Å | 1.49Å | |
| C7 | C8 | doub | 1.34Å | 1.37Å | Aromatic |
| C6 | C1 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C8 | sing | 1.47Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.54Å | 1.54Å | |
| C8 | S1 | sing | 1.77Å | 1.75Å | |
| C10 | S1 | sing | 1.83Å | 1.82Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C4 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.08Å | 1.08Å | |
| O2 | H16 | sing | 0.97Å | 0.95Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | H21 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | C18 | 120.2° | 120.0° |
| C19 | C20 | C21 | 119.8° | 120.0° |
| C20 | C19 | H18 | 119.9° | 120.0° |
| C19 | C20 | H19 | 120.1° | 120.0° |
| C19 | C18 | C17 | 120.6° | 120.0° |
| C19 | C18 | H17 | 119.7° | 120.0° |
| C18 | C19 | H18 | 119.9° | 120.0° |
| C20 | C21 | C22 | 120.2° | 120.0° |
| C21 | C20 | H19 | 120.1° | 120.0° |
| C20 | C21 | H20 | 119.9° | 120.0° |
| C12 | C11 | N1 | 112.5° | 109.5° |
| C11 | C12 | S2 | 120.1° | 124.5° |
| C11 | C12 | C15 | 129.0° | 124.5° |
| C12 | C11 | H1 | 108.7° | 109.4° |
| C12 | C11 | H2 | 108.7° | 109.5° |
| C11 | N1 | C5 | 127.1° | 124.7° |
| C11 | N1 | C7 | 127.0° | 124.8° |
| N1 | C11 | H1 | 108.7° | 109.5° |
| N1 | C11 | H2 | 108.7° | 109.5° |
| C3 | C4 | C5 | 118.5° | 119.8° |
| C4 | C3 | C2 | 120.5° | 120.7° |
| C4 | C3 | H6 | 119.8° | 119.7° |
| C3 | C4 | H8 | 120.8° | 120.1° |
| C4 | C5 | N1 | 129.5° | 133.5° |
| C4 | C5 | C6 | 121.3° | 119.3° |
| C5 | C4 | H8 | 120.7° | 120.1° |
| C18 | C17 | C22 | 118.6° | 120.0° |
| C18 | C17 | C10 | 121.3° | 120.0° |
| C17 | C18 | H17 | 119.7° | 120.0° |
| C3 | C2 | BR1 | 118.7° | 119.8° |
| C3 | C2 | C1 | 122.1° | 120.4° |
| C2 | C3 | H6 | 119.8° | 119.6° |
| C12 | S2 | C13 | 90.3° | 91.5° |
| S2 | C12 | C15 | 110.9° | 111.0° |
| S2 | C13 | C16 | 119.0° | 125.5° |
| S2 | C13 | C14 | 111.7° | 109.1° |
| C12 | C15 | C14 | 112.6° | 115.1° |
| C12 | C15 | H11 | 123.7° | 122.4° |
| O1 | C16 | C13 | 119.7° | 120.0° |
| O1 | C16 | N2 | 122.0° | 120.0° |
| C5 | N1 | C7 | 105.9° | 110.5° |
| N1 | C5 | C6 | 109.2° | 107.2° |
| N1 | C7 | C9 | 133.2° | 135.9° |
| N1 | C7 | C8 | 111.2° | 108.0° |
| C5 | C6 | C1 | 119.0° | 120.0° |
| C5 | C6 | C8 | 105.6° | 106.0° |
| C21 | C22 | C17 | 120.7° | 120.0° |
| C22 | C21 | H20 | 119.9° | 120.0° |
| C21 | C22 | H21 | 119.7° | 120.0° |
| C13 | C16 | N2 | 118.3° | 120.0° |
| C16 | C13 | C14 | 129.3° | 125.5° |
| C16 | N2 | O2 | 120.7° | 120.0° |
| C16 | N2 | H7 | 119.7° | 120.0° |
| BR1 | C2 | C1 | 119.2° | 119.8° |
| C2 | C1 | C6 | 118.7° | 119.8° |
| C2 | C1 | H9 | 120.7° | 120.1° |
| C13 | C14 | C15 | 111.5° | 113.3° |
| C13 | C14 | H10 | 124.2° | 123.3° |
| O2 | N2 | H7 | 119.6° | 120.0° |
| N2 | O2 | H16 | 109.5° | 113.9° |
| C15 | C14 | H10 | 124.2° | 123.4° |
| C14 | C15 | H11 | 123.7° | 122.5° |
| C22 | C17 | C10 | 120.1° | 120.0° |
| C17 | C22 | H21 | 119.7° | 120.0° |
| C17 | C10 | C9 | 116.2° | 111.2° |
| C17 | C10 | S1 | 112.6° | 111.2° |
| C17 | C10 | H3 | 107.9° | 111.1° |
| C9 | C7 | C8 | 115.6° | 116.1° |
| C7 | C9 | C10 | 103.0° | 110.3° |
| C7 | C9 | H4 | 111.1° | 109.3° |
| C7 | C9 | H5 | 111.1° | 109.2° |
| C7 | C8 | C6 | 108.2° | 108.3° |
| C7 | C8 | S1 | 112.8° | 109.0° |
| C1 | C6 | C8 | 135.4° | 134.0° |
| C6 | C1 | H9 | 120.7° | 120.1° |
| C6 | C8 | S1 | 139.0° | 142.7° |
| C9 | C10 | S1 | 107.3° | 100.6° |
| C9 | C10 | H3 | 107.4° | 111.1° |
| C10 | C9 | H4 | 111.1° | 109.4° |
| C10 | C9 | H5 | 111.1° | 109.3° |
| C8 | S1 | C10 | 89.2° | 96.3° |
| S1 | C10 | H3 | 104.7° | 111.2° |
| H1 | C11 | H2 | 109.5° | 109.5° |
| H4 | C9 | H5 | 109.5° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | C18 | H18 | 180.0° | 180.0° |
| C19 | C20 | C21 | H19 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.1° | 0.0° |
| C19 | C20 | C21 | C22 | 0.0° | 0.1° |
| C20 | C19 | C18 | H17 | 179.9° | 180.0° |
| C19 | C20 | C21 | H20 | 179.9° | 180.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.0° |
| C19 | C18 | C17 | H17 | 180.0° | 180.0° |
| C19 | C18 | C17 | C22 | 0.0° | 0.0° |
| C19 | C18 | C17 | C10 | 179.9° | 179.8° |
| C18 | C19 | C20 | H19 | 179.9° | 180.0° |
| C20 | C21 | C22 | H20 | 180.0° | 179.9° |
| C20 | C21 | C22 | C17 | 0.0° | 0.2° |
| C21 | C20 | C19 | H18 | 179.9° | 180.0° |
| C20 | C21 | C22 | H21 | 180.0° | 179.7° |
| C12 | C11 | N1 | H1 | 120.4° | 120.0° |
| C12 | C11 | N1 | H2 | 120.4° | 120.0° |
| C11 | C12 | S2 | C15 | 179.5° | 179.7° |
| C11 | C12 | S2 | C13 | 163.6° | 179.9° |
| C12 | C11 | N1 | C5 | 92.5° | 90.0° |
| C12 | C11 | N1 | C7 | 89.0° | 90.0° |
| C11 | C12 | C15 | C14 | 165.8° | 179.9° |
| C12 | C11 | H1 | H2 | 118.6° | 120.0° |
| C11 | C12 | C15 | H11 | 14.2° | 0.1° |
| C11 | N1 | C5 | C4 | 0.7° | 0.1° |
| N1 | C11 | C12 | S2 | 88.5° | 89.7° |
| N1 | C11 | C12 | C15 | 92.0° | 89.9° |
| C11 | N1 | C5 | C7 | 178.8° | 180.0° |
| C11 | N1 | C5 | C6 | 179.5° | 179.9° |
| C11 | N1 | C7 | C9 | 2.0° | 0.2° |
| C11 | N1 | C7 | C8 | 179.7° | 179.7° |
| N1 | C11 | H1 | H2 | 118.6° | 120.0° |
| C3 | C4 | C5 | H8 | 180.0° | 180.0° |
| C4 | C3 | C2 | H6 | 180.0° | 180.0° |
| C3 | C4 | C5 | N1 | 179.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C4 | C3 | C2 | BR1 | 179.9° | 180.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C4 | C5 | N1 | C6 | 179.8° | 180.0° |
| C4 | C5 | N1 | C7 | 179.4° | 179.9° |
| C4 | C5 | C6 | C1 | 0.1° | 0.0° |
| C4 | C5 | C6 | C8 | 179.9° | 179.9° |
| C5 | C4 | C3 | H6 | 179.9° | 180.0° |
| C18 | C17 | C22 | C21 | 0.1° | 0.1° |
| C18 | C17 | C22 | C10 | 179.9° | 179.8° |
| C18 | C17 | C10 | C9 | 26.6° | 52.5° |
| C18 | C17 | C10 | S1 | 97.7° | 58.8° |
| C18 | C17 | C10 | H3 | 147.2° | 176.8° |
| C17 | C18 | C19 | H18 | 179.9° | 180.0° |
| C18 | C17 | C22 | H21 | 180.0° | 179.7° |
| C3 | C2 | BR1 | C1 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.0° | 0.0° |
| C2 | C3 | C4 | H8 | 179.9° | 180.0° |
| C3 | C2 | C1 | H9 | 180.0° | 180.0° |
| C12 | S2 | C13 | C16 | 166.3° | 180.0° |
| C12 | S2 | C13 | C14 | 14.4° | 0.0° |
| S2 | C12 | C15 | C14 | 13.7° | 0.5° |
| S2 | C12 | C11 | H1 | 31.9° | 150.3° |
| S2 | C12 | C11 | H2 | 151.0° | 30.3° |
| S2 | C12 | C15 | H11 | 166.3° | 179.8° |
| C13 | S2 | C12 | C15 | 16.0° | 0.3° |
| S2 | C13 | C16 | O1 | 8.3° | 180.0° |
| S2 | C13 | C16 | C14 | 179.1° | 179.9° |
| S2 | C13 | C16 | N2 | 171.7° | 0.0° |
| S2 | C13 | C14 | C15 | 9.3° | 0.3° |
| S2 | C13 | C14 | H10 | 170.7° | 180.0° |
| C12 | C15 | C14 | C13 | 2.9° | 0.5° |
| C12 | C15 | C14 | H11 | 180.0° | 179.7° |
| C15 | C12 | C11 | H1 | 147.5° | 30.1° |
| C15 | C12 | C11 | H2 | 28.4° | 150.0° |
| C12 | C15 | C14 | H10 | 177.1° | 179.8° |
| O1 | C16 | C13 | N2 | 180.0° | 180.0° |
| O1 | C16 | C13 | C14 | 170.8° | 0.0° |
| O1 | C16 | N2 | O2 | 3.0° | 0.0° |
| O1 | C16 | N2 | H7 | 177.0° | 180.0° |
| C5 | N1 | C7 | C9 | 179.3° | 179.8° |
| C5 | N1 | C7 | C8 | 0.9° | 0.3° |
| N1 | C5 | C6 | C1 | 179.8° | 180.0° |
| N1 | C5 | C6 | C8 | 0.3° | 0.1° |
| C5 | N1 | C11 | H1 | 27.9° | 150.0° |
| C5 | N1 | C11 | H2 | 147.1° | 30.0° |
| N1 | C5 | C4 | H8 | 0.2° | 0.0° |
| C7 | N1 | C5 | C6 | 0.7° | 0.1° |
| N1 | C7 | C9 | C8 | 178.3° | 180.0° |
| N1 | C7 | C8 | C6 | 0.8° | 0.3° |
| N1 | C7 | C9 | C10 | 158.5° | 160.2° |
| N1 | C7 | C8 | S1 | 179.2° | 179.7° |
| C7 | N1 | C11 | H1 | 150.6° | 30.0° |
| C7 | N1 | C11 | H2 | 31.4° | 150.0° |
| N1 | C7 | C9 | H4 | 39.5° | 39.9° |
| N1 | C7 | C9 | H5 | 82.6° | 79.7° |
| C5 | C6 | C1 | C2 | 0.1° | 0.0° |
| C5 | C6 | C8 | C7 | 0.3° | 0.2° |
| C5 | C6 | C1 | C8 | 180.0° | 179.9° |
| C5 | C6 | C8 | S1 | 179.7° | 179.8° |
| C6 | C5 | C4 | H8 | 180.0° | 180.0° |
| C5 | C6 | C1 | H9 | 179.9° | 180.0° |
| C21 | C22 | C17 | H21 | 180.0° | 179.6° |
| C21 | C22 | C17 | C10 | 179.9° | 179.7° |
| C22 | C21 | C20 | H19 | 180.0° | 179.9° |
| C13 | C16 | N2 | O2 | 177.0° | 180.0° |
| C16 | C13 | C14 | C15 | 171.5° | 179.8° |
| C13 | C16 | N2 | H7 | 3.0° | 0.0° |
| C16 | C13 | C14 | H10 | 8.4° | 0.1° |
| N2 | C16 | C13 | C14 | 9.2° | 180.0° |
| C16 | N2 | O2 | H7 | 180.0° | 180.0° |
| C16 | N2 | O2 | H16 | 1.4° | 180.0° |
| BR1 | C2 | C1 | C6 | 180.0° | 180.0° |
| BR1 | C2 | C3 | H6 | 0.1° | 0.0° |
| BR1 | C2 | C1 | H9 | 0.0° | 0.0° |
| C2 | C1 | C6 | H9 | 180.0° | 180.0° |
| C2 | C1 | C6 | C8 | 179.9° | 179.9° |
| C1 | C2 | C3 | H6 | 179.9° | 180.0° |
| C13 | C14 | C15 | H10 | 180.0° | 179.7° |
| C13 | C14 | C15 | H11 | 177.1° | 179.8° |
| C22 | C17 | C10 | C9 | 153.2° | 127.3° |
| C22 | C17 | C10 | S1 | 82.4° | 121.4° |
| C22 | C17 | C10 | H3 | 32.6° | 3.0° |
| C22 | C17 | C18 | H17 | 180.0° | 180.0° |
| C17 | C22 | C21 | H20 | 180.0° | 179.9° |
| C17 | C10 | C9 | C7 | 92.3° | 145.2° |
| C17 | C10 | C9 | S1 | 127.1° | 117.9° |
| C17 | C10 | C9 | H3 | 120.9° | 124.3° |
| C17 | C10 | S1 | C8 | 98.1° | 142.1° |
| C17 | C10 | S1 | H3 | 116.9° | 124.3° |
| C17 | C10 | C9 | H4 | 26.7° | 94.6° |
| C17 | C10 | C9 | H5 | 148.7° | 25.1° |
| C10 | C17 | C18 | H17 | 0.1° | 0.2° |
| C10 | C17 | C22 | H21 | 0.1° | 0.1° |
| C9 | C7 | C8 | C6 | 179.4° | 179.7° |
| C7 | C9 | C10 | H4 | 119.0° | 120.2° |
| C7 | C9 | C10 | H5 | 119.0° | 120.1° |
| C9 | C7 | C8 | S1 | 0.5° | 0.3° |
| C7 | C9 | C10 | S1 | 34.8° | 27.3° |
| C7 | C9 | C10 | H3 | 146.9° | 90.5° |
| C7 | C9 | H4 | H5 | 123.0° | 119.5° |
| C7 | C8 | C6 | C1 | 179.7° | 179.8° |
| C7 | C8 | C6 | S1 | 180.0° | 180.0° |
| C8 | C7 | C9 | C10 | 23.2° | 19.8° |
| C7 | C8 | S1 | C10 | 18.3° | 15.2° |
| C8 | C7 | C9 | H4 | 142.2° | 140.1° |
| C8 | C7 | C9 | H5 | 95.7° | 100.4° |
| C1 | C6 | C8 | S1 | 0.4° | 0.2° |
| C6 | C8 | S1 | C10 | 161.7° | 164.8° |
| C8 | C6 | C1 | H9 | 0.1° | 0.0° |
| C9 | C10 | S1 | C8 | 31.1° | 24.2° |
| C9 | C10 | S1 | H3 | 113.9° | 117.8° |
| C10 | C9 | H4 | H5 | 123.0° | 119.7° |
| C8 | S1 | C10 | H3 | 145.0° | 93.6° |
| S1 | C10 | C9 | H4 | 153.7° | 147.5° |
| S1 | C10 | C9 | H5 | 84.2° | 92.8° |
| H3 | C10 | C9 | H4 | 94.2° | 29.7° |
| H3 | C10 | C9 | H5 | 27.9° | 149.4° |
| H6 | C3 | C4 | H8 | 0.1° | 0.0° |
| H7 | N2 | O2 | H16 | 178.6° | 0.0° |
| H17 | C18 | C19 | H18 | 0.1° | 0.0° |
| H18 | C19 | C20 | H19 | 0.1° | 0.0° |
| H19 | C20 | C21 | H20 | 0.0° | 0.0° |
| H20 | C21 | C22 | H21 | 0.0° | 0.4° |
| H10 | C14 | C15 | H11 | 2.9° | 0.1° |
