R4X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | doub | 1.36Å | 1.37Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
| C10 | N2 | sing | 1.31Å | 1.33Å | Aromatic |
| C11 | C16 | sing | 1.42Å | 1.43Å | Aromatic |
| C14 | C15 | doub | 1.36Å | 1.37Å | Aromatic |
| N2 | C9 | doub | 1.32Å | 1.34Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.42Å | Aromatic |
| C16 | C8 | doub | 1.41Å | 1.43Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | N1 | sing | 1.40Å | 1.42Å | |
| N1 | C7 | sing | 1.35Å | 1.36Å | |
| C7 | C6 | sing | 1.51Å | 1.53Å | |
| C7 | O | doub | 1.21Å | 1.23Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C6 | C17 | sing | 1.51Å | 1.52Å | |
| C5 | N | sing | 1.47Å | 1.47Å | |
| O1 | S | doub | 1.42Å | 1.42Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C19 | N3 | sing | 1.47Å | 1.49Å | |
| C20 | C21 | sing | 1.54Å | 1.53Å | |
| N3 | C21 | sing | 1.47Å | 1.49Å | |
| N3 | S | sing | 1.66Å | 1.60Å | |
| S | N | sing | 1.66Å | 1.60Å | |
| S | O2 | doub | 1.42Å | 1.42Å | |
| N | C4 | sing | 1.47Å | 1.47Å | |
| C17 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | C | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C | CL | sing | 1.74Å | 1.74Å | |
| C | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.08Å | 1.08Å | |
| C1 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C14 | H19 | sing | 1.08Å | 1.08Å | |
| C12 | H20 | sing | 1.08Å | 1.08Å | |
| C9 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 120.6° | 119.5° |
| C12 | C13 | C14 | 120.6° | 121.1° |
| C12 | C13 | H8 | 119.7° | 119.4° |
| C13 | C12 | H20 | 119.7° | 120.3° |
| C12 | C11 | C10 | 123.1° | 122.0° |
| C12 | C11 | C16 | 119.2° | 119.3° |
| C11 | C12 | H20 | 119.7° | 120.2° |
| C13 | C14 | C15 | 120.7° | 121.0° |
| C14 | C13 | H8 | 119.7° | 119.5° |
| C13 | C14 | H19 | 119.7° | 119.5° |
| C11 | C10 | N2 | 124.2° | 120.2° |
| C10 | C11 | C16 | 117.8° | 118.7° |
| C11 | C10 | H7 | 117.9° | 119.9° |
| C10 | N2 | C9 | 117.5° | 122.9° |
| N2 | C10 | H7 | 117.9° | 119.9° |
| C11 | C16 | C15 | 118.0° | 119.7° |
| C11 | C16 | C8 | 118.2° | 118.2° |
| C14 | C15 | C16 | 121.0° | 119.4° |
| C14 | C15 | H9 | 119.5° | 120.3° |
| C15 | C14 | H19 | 119.7° | 119.5° |
| N2 | C9 | C8 | 125.3° | 121.5° |
| N2 | C9 | H21 | 117.3° | 119.2° |
| C15 | C16 | C8 | 123.8° | 122.2° |
| C16 | C15 | H9 | 119.5° | 120.3° |
| C16 | C8 | C9 | 117.0° | 118.5° |
| C16 | C8 | N1 | 119.0° | 120.8° |
| C9 | C8 | N1 | 123.9° | 120.8° |
| C8 | C9 | H21 | 117.4° | 119.2° |
| C8 | N1 | C7 | 127.3° | 120.0° |
| C8 | N1 | H1 | 116.3° | 120.0° |
| N1 | C7 | C6 | 115.0° | 120.0° |
| N1 | C7 | O | 123.0° | 120.0° |
| C7 | N1 | H1 | 116.3° | 120.0° |
| C6 | C7 | O | 121.9° | 120.0° |
| C7 | C6 | C5 | 109.2° | 109.2° |
| C7 | C6 | C17 | 110.2° | 109.2° |
| C7 | C6 | H6 | 108.7° | 109.2° |
| C5 | C6 | C17 | 111.1° | 110.9° |
| C6 | C5 | N | 109.5° | 107.9° |
| C6 | C5 | H4 | 109.5° | 109.8° |
| C6 | C5 | H5 | 109.5° | 109.8° |
| C5 | C6 | H6 | 108.7° | 109.2° |
| C6 | C17 | C18 | 120.1° | 117.6° |
| C6 | C17 | C3 | 120.7° | 122.8° |
| C17 | C6 | H6 | 108.8° | 109.1° |
| C5 | N | S | 118.9° | 121.3° |
| C5 | N | C4 | 113.4° | 117.4° |
| N | C5 | H4 | 109.5° | 109.8° |
| N | C5 | H5 | 109.4° | 109.8° |
| O1 | S | N3 | 108.3° | 106.4° |
| O1 | S | N | 107.5° | 106.4° |
| O1 | S | O2 | 121.0° | 123.1° |
| C20 | C19 | N3 | 88.2° | 88.1° |
| C19 | C20 | C21 | 88.5° | 83.4° |
| C19 | C20 | H10 | 114.4° | 114.0° |
| C19 | C20 | H11 | 114.4° | 114.5° |
| C20 | C19 | H14 | 114.5° | 113.4° |
| C20 | C19 | H15 | 114.5° | 113.5° |
| C19 | N3 | C21 | 91.9° | 87.9° |
| C19 | N3 | S | 137.1° | 136.0° |
| N3 | C19 | H14 | 114.5° | 113.2° |
| N3 | C19 | H15 | 114.5° | 113.5° |
| C20 | C21 | N3 | 88.2° | 88.0° |
| C21 | C20 | H10 | 114.4° | 114.2° |
| C21 | C20 | H11 | 114.4° | 114.2° |
| C20 | C21 | H12 | 114.5° | 113.5° |
| C20 | C21 | H13 | 114.5° | 113.4° |
| C21 | N3 | S | 130.9° | 136.1° |
| N3 | C21 | H12 | 114.5° | 113.5° |
| N3 | C21 | H13 | 114.5° | 113.4° |
| N3 | S | N | 106.0° | 107.3° |
| N3 | S | O2 | 105.3° | 106.4° |
| N | S | O2 | 107.8° | 106.5° |
| S | N | C4 | 116.2° | 121.4° |
| N | C4 | C3 | 110.4° | 109.6° |
| N | C4 | H2 | 109.2° | 109.5° |
| N | C4 | H3 | 109.3° | 109.5° |
| C18 | C17 | C3 | 119.1° | 119.5° |
| C17 | C18 | C | 119.7° | 120.6° |
| C17 | C18 | H18 | 120.2° | 119.7° |
| C17 | C3 | C4 | 122.4° | 122.4° |
| C17 | C3 | C2 | 119.4° | 119.8° |
| C18 | C | CL | 119.4° | 120.1° |
| C18 | C | C1 | 121.6° | 119.8° |
| C | C18 | H18 | 120.2° | 119.7° |
| C4 | C3 | C2 | 118.3° | 117.8° |
| C3 | C4 | H2 | 109.2° | 109.4° |
| C3 | C4 | H3 | 109.2° | 109.4° |
| C3 | C2 | C1 | 121.2° | 120.6° |
| C3 | C2 | H16 | 119.4° | 119.7° |
| CL | C | C1 | 119.0° | 120.1° |
| C | C1 | C2 | 119.0° | 119.7° |
| C | C1 | H17 | 120.5° | 120.2° |
| C1 | C2 | H16 | 119.4° | 119.7° |
| C2 | C1 | H17 | 120.5° | 120.1° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H4 | C5 | H5 | 109.5° | 109.8° |
| H10 | C20 | H11 | 109.5° | 113.3° |
| H12 | C21 | H13 | 109.5° | 112.8° |
| H14 | C19 | H15 | 109.5° | 112.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H20 | 180.0° | 179.9° |
| C12 | C13 | C14 | H8 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 179.2° | 180.0° |
| C13 | C12 | C11 | C16 | 0.8° | 0.1° |
| C12 | C13 | C14 | C15 | 0.7° | 0.1° |
| C12 | C13 | C14 | H19 | 179.3° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.1° |
| C12 | C11 | C10 | C16 | 180.0° | 180.0° |
| C12 | C11 | C10 | N2 | 179.6° | 179.7° |
| C12 | C11 | C16 | C15 | 1.1° | 0.1° |
| C12 | C11 | C16 | C8 | 179.0° | 180.0° |
| C12 | C11 | C10 | H7 | 0.4° | 0.0° |
| C11 | C12 | C13 | H8 | 179.9° | 180.0° |
| C13 | C14 | C15 | H19 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.4° | 0.1° |
| C13 | C14 | C15 | H9 | 179.6° | 180.0° |
| C14 | C13 | C12 | H20 | 179.9° | 180.0° |
| C11 | C10 | N2 | H7 | 180.0° | 179.7° |
| C11 | C10 | N2 | C9 | 0.3° | 0.3° |
| C10 | C11 | C16 | C15 | 178.9° | 180.0° |
| C10 | C11 | C16 | C8 | 0.9° | 0.1° |
| C10 | C11 | C12 | H20 | 0.8° | 0.0° |
| N2 | C10 | C11 | C16 | 0.4° | 0.3° |
| C10 | N2 | C9 | C8 | 0.4° | 0.0° |
| C10 | N2 | C9 | H21 | 179.6° | 180.0° |
| C11 | C16 | C15 | C14 | 0.5° | 0.1° |
| C11 | C16 | C15 | C8 | 179.9° | 179.9° |
| C11 | C16 | C8 | C9 | 0.8° | 0.2° |
| C11 | C16 | C8 | N1 | 174.9° | 180.0° |
| C16 | C11 | C10 | H7 | 179.6° | 180.0° |
| C11 | C16 | C15 | H9 | 179.5° | 180.0° |
| C16 | C11 | C12 | H20 | 179.2° | 180.0° |
| C14 | C15 | C16 | H9 | 180.0° | 179.9° |
| C14 | C15 | C16 | C8 | 179.6° | 180.0° |
| C15 | C14 | C13 | H8 | 179.3° | 180.0° |
| N2 | C9 | C8 | C16 | 0.1° | 0.3° |
| N2 | C9 | C8 | H21 | 180.0° | 180.0° |
| N2 | C9 | C8 | N1 | 175.3° | 179.9° |
| C9 | N2 | C10 | H7 | 179.7° | 180.0° |
| C15 | C16 | C8 | C9 | 179.1° | 179.7° |
| C15 | C16 | C8 | N1 | 5.3° | 0.1° |
| C16 | C15 | C14 | H19 | 179.6° | 180.0° |
| C16 | C8 | C9 | N1 | 175.4° | 179.8° |
| C16 | C8 | N1 | C7 | 103.7° | 145.2° |
| C16 | C8 | N1 | H1 | 76.3° | 35.2° |
| C8 | C16 | C15 | H9 | 0.3° | 0.1° |
| C16 | C8 | C9 | H21 | 179.9° | 179.7° |
| C9 | C8 | N1 | C7 | 71.6° | 34.6° |
| C9 | C8 | N1 | H1 | 108.4° | 145.1° |
| C8 | N1 | C7 | H1 | 180.0° | 179.7° |
| C8 | N1 | C7 | C6 | 174.1° | 175.9° |
| C8 | N1 | C7 | O | 2.3° | 4.1° |
| N1 | C8 | C9 | H21 | 4.7° | 0.0° |
| N1 | C7 | C6 | O | 176.4° | 180.0° |
| N1 | C7 | C6 | C5 | 79.9° | 180.0° |
| N1 | C7 | C6 | C17 | 157.8° | 58.6° |
| N1 | C7 | C6 | H6 | 38.6° | 60.7° |
| C7 | C6 | C5 | C17 | 121.8° | 120.4° |
| C7 | C6 | C5 | H6 | 118.5° | 119.3° |
| C7 | C6 | C17 | H6 | 119.1° | 119.3° |
| C7 | C6 | C5 | N | 74.1° | 72.9° |
| C7 | C6 | C17 | C18 | 74.9° | 79.2° |
| C7 | C6 | C17 | C3 | 102.2° | 100.7° |
| C6 | C7 | N1 | H1 | 5.9° | 4.4° |
| C7 | C6 | C5 | H4 | 45.9° | 46.7° |
| C7 | C6 | C5 | H5 | 165.9° | 167.4° |
| O | C7 | C6 | C5 | 96.5° | 0.0° |
| O | C7 | C6 | C17 | 25.8° | 121.4° |
| O | C7 | N1 | H1 | 177.7° | 175.6° |
| O | C7 | C6 | H6 | 145.0° | 119.3° |
| C5 | C6 | C17 | H6 | 119.7° | 120.4° |
| C6 | C5 | N | H4 | 120.0° | 119.6° |
| C6 | C5 | N | H5 | 120.0° | 119.6° |
| C6 | C5 | N | S | 151.1° | 115.7° |
| C6 | C5 | N | C4 | 66.9° | 64.4° |
| C5 | C6 | C17 | C18 | 163.9° | 160.4° |
| C5 | C6 | C17 | C3 | 19.0° | 19.7° |
| C6 | C5 | H4 | H5 | 120.0° | 120.7° |
| C17 | C6 | C5 | N | 47.7° | 47.4° |
| C6 | C17 | C18 | C3 | 177.1° | 179.9° |
| C6 | C17 | C18 | C | 174.8° | 179.6° |
| C6 | C17 | C3 | C4 | 4.9° | 0.7° |
| C6 | C17 | C3 | C2 | 175.1° | 179.4° |
| C17 | C6 | C5 | H4 | 167.7° | 167.1° |
| C17 | C6 | C5 | H5 | 72.3° | 72.2° |
| C6 | C17 | C18 | H18 | 5.2° | 0.5° |
| C5 | N | S | O1 | 21.8° | 156.5° |
| C5 | N | S | N3 | 93.8° | 90.0° |
| C5 | N | S | C4 | 141.0° | 179.9° |
| C5 | N | S | O2 | 153.8° | 23.6° |
| C5 | N | C4 | C3 | 50.4° | 44.4° |
| C5 | N | C4 | H2 | 170.6° | 164.4° |
| C5 | N | C4 | H3 | 69.7° | 75.6° |
| N | C5 | H4 | H5 | 120.0° | 120.8° |
| N | C5 | C6 | H6 | 167.4° | 167.7° |
| O1 | S | N3 | C19 | 40.4° | 156.8° |
| O1 | S | N3 | C21 | 143.6° | 23.6° |
| O1 | S | N3 | N | 115.1° | 113.5° |
| O1 | S | N3 | O2 | 130.8° | 132.8° |
| O1 | S | N | O2 | 132.0° | 132.8° |
| O1 | S | N | C4 | 119.1° | 23.7° |
| C20 | C19 | N3 | H14 | 116.2° | 114.8° |
| C20 | C19 | N3 | H15 | 116.2° | 114.8° |
| C19 | C20 | C21 | H10 | 116.3° | 113.4° |
| C19 | C20 | C21 | H11 | 116.2° | 114.0° |
| C20 | C19 | N3 | C21 | 13.5° | 26.9° |
| C20 | C19 | N3 | S | 163.5° | 152.8° |
| C19 | C20 | H10 | H11 | 129.9° | 133.3° |
| C19 | C20 | C21 | H12 | 103.1° | 140.7° |
| C19 | C20 | C21 | H13 | 129.3° | 88.8° |
| C20 | C19 | H14 | H15 | 130.1° | 130.8° |
| C19 | N3 | C21 | S | 177.3° | 179.7° |
| C19 | N3 | S | N | 155.5° | 89.6° |
| C19 | N3 | S | O2 | 90.4° | 24.0° |
| N3 | C19 | C20 | H10 | 129.3° | 87.7° |
| N3 | C19 | C20 | H11 | 103.2° | 139.5° |
| C19 | N3 | C21 | H12 | 102.8° | 141.6° |
| C19 | N3 | C21 | H13 | 129.7° | 87.9° |
| N3 | C19 | H14 | H15 | 130.1° | 130.8° |
| C20 | C21 | N3 | H12 | 116.2° | 114.8° |
| C20 | C21 | N3 | H13 | 116.2° | 114.7° |
| C20 | C21 | N3 | S | 163.8° | 152.8° |
| C21 | C20 | H10 | H11 | 129.9° | 133.0° |
| C20 | C21 | H12 | H13 | 130.1° | 130.8° |
| C21 | C20 | C19 | H14 | 129.3° | 88.7° |
| C21 | C20 | C19 | H15 | 103.1° | 140.8° |
| C21 | N3 | S | N | 28.5° | 89.9° |
| C21 | N3 | S | O2 | 85.6° | 156.4° |
| N3 | C21 | C20 | H10 | 129.3° | 87.5° |
| N3 | C21 | C20 | H11 | 103.2° | 139.9° |
| N3 | C21 | H12 | H13 | 130.1° | 130.8° |
| C21 | N3 | C19 | H14 | 129.7° | 87.8° |
| C21 | N3 | C19 | H15 | 102.8° | 141.8° |
| N3 | S | N | O2 | 112.4° | 113.6° |
| N3 | S | N | C4 | 125.2° | 89.9° |
| S | N3 | C21 | H12 | 80.0° | 38.0° |
| S | N3 | C21 | H13 | 47.6° | 92.5° |
| S | N3 | C19 | H14 | 47.3° | 92.5° |
| S | N3 | C19 | H15 | 80.3° | 37.9° |
| S | N | C4 | C3 | 166.5° | 135.8° |
| S | N | C4 | H2 | 46.3° | 15.8° |
| S | N | C4 | H3 | 73.4° | 104.2° |
| S | N | C5 | H4 | 31.1° | 3.9° |
| S | N | C5 | H5 | 88.9° | 124.7° |
| O2 | S | N | C4 | 12.8° | 156.5° |
| N | C4 | C3 | C17 | 19.2° | 11.1° |
| N | C4 | C3 | H2 | 120.1° | 120.0° |
| N | C4 | C3 | H3 | 120.2° | 120.0° |
| N | C4 | C3 | C2 | 160.8° | 169.1° |
| N | C4 | H2 | H3 | 119.6° | 120.0° |
| C4 | N | C5 | H4 | 173.1° | 176.0° |
| C4 | N | C5 | H5 | 53.1° | 55.2° |
| C17 | C18 | C | H18 | 180.0° | 180.0° |
| C18 | C17 | C3 | C4 | 178.0° | 179.4° |
| C18 | C17 | C3 | C2 | 2.0° | 0.5° |
| C17 | C18 | C | CL | 177.4° | 180.0° |
| C17 | C18 | C | C1 | 0.8° | 0.0° |
| C18 | C17 | C6 | H6 | 44.2° | 40.0° |
| C3 | C17 | C18 | C | 2.4° | 0.3° |
| C17 | C3 | C4 | C2 | 180.0° | 179.9° |
| C17 | C3 | C2 | C1 | 0.1° | 0.3° |
| C17 | C3 | C4 | H2 | 139.4° | 131.1° |
| C17 | C3 | C4 | H3 | 100.9° | 109.0° |
| C3 | C17 | C6 | H6 | 138.7° | 140.1° |
| C17 | C3 | C2 | H16 | 179.9° | 179.6° |
| C3 | C17 | C18 | H18 | 177.6° | 179.6° |
| C18 | C | CL | C1 | 178.3° | 180.0° |
| C18 | C | C1 | C2 | 1.1° | 0.2° |
| C18 | C | C1 | H17 | 178.9° | 179.7° |
| C4 | C3 | C2 | C1 | 179.9° | 179.6° |
| C3 | C4 | H2 | H3 | 119.5° | 119.9° |
| C4 | C3 | C2 | H16 | 0.1° | 0.5° |
| C3 | C2 | C1 | C | 1.4° | 0.1° |
| C3 | C2 | C1 | H16 | 180.0° | 179.9° |
| C2 | C3 | C4 | H2 | 40.6° | 49.0° |
| C2 | C3 | C4 | H3 | 79.1° | 70.9° |
| C3 | C2 | C1 | H17 | 178.6° | 179.9° |
| CL | C | C1 | C2 | 179.3° | 179.8° |
| CL | C | C1 | H17 | 0.7° | 0.3° |
| CL | C | C18 | H18 | 2.6° | 0.0° |
| C | C1 | C2 | H17 | 180.0° | 179.9° |
| C | C1 | C2 | H16 | 178.6° | 180.0° |
| C1 | C | C18 | H18 | 179.2° | 180.0° |
| H4 | C5 | C6 | H6 | 72.5° | 72.6° |
| H5 | C5 | C6 | H6 | 47.5° | 48.1° |
| H8 | C13 | C14 | H19 | 0.7° | 0.1° |
| H8 | C13 | C12 | H20 | 0.1° | 0.1° |
| H9 | C15 | C14 | H19 | 0.4° | 0.1° |
| H10 | C20 | C21 | H12 | 13.1° | 27.3° |
| H10 | C20 | C21 | H13 | 114.5° | 157.7° |
| H10 | C20 | C19 | H14 | 114.5° | 157.7° |
| H10 | C20 | C19 | H15 | 13.1° | 27.2° |
| H11 | C20 | C21 | H12 | 140.6° | 105.3° |
| H11 | C20 | C21 | H13 | 13.0° | 25.2° |
| H11 | C20 | C19 | H14 | 13.0° | 25.0° |
| H11 | C20 | C19 | H15 | 140.6° | 105.5° |
| H16 | C2 | C1 | H17 | 1.4° | 0.0° |
