R43
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 | 1.33Å | 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 | |
| O2 | S | doub | 1.42Å | 1.42Å | |
| C7 | C6 | sing | 1.51Å | 1.53Å | |
| C7 | O | doub | 1.21Å | 1.23Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | N | sing | 1.47Å | 1.48Å | |
| C6 | C17 | sing | 1.51Å | 1.52Å | |
| S | N | sing | 1.66Å | 1.60Å | |
| S | N3 | sing | 1.66Å | 1.60Å | |
| S | O1 | doub | 1.42Å | 1.42Å | |
| C21 | N3 | sing | 1.47Å | 1.49Å | |
| C21 | C20 | sing | 1.54Å | 1.55Å | |
| N | C4 | sing | 1.47Å | 1.47Å | |
| C17 | C18 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| N3 | C19 | sing | 1.47Å | 1.49Å | |
| C18 | C | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.53Å | 1.55Å | |
| C20 | C22 | sing | 1.47Å | 1.47Å | |
| 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 | 1.37Å | Aromatic |
| C22 | N4 | trip | 1.14Å | 1.14Å | |
| 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 | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.08Å | 1.08Å | |
| C1 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| C12 | H19 | sing | 1.08Å | 1.08Å | |
| C9 | H20 | 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 | H19 | 119.7° | 120.2° |
| C12 | C11 | C10 | 123.1° | 122.0° |
| C12 | C11 | C16 | 119.0° | 119.3° |
| C11 | C12 | H19 | 119.7° | 120.3° |
| C13 | C14 | C15 | 120.7° | 121.0° |
| C14 | C13 | H8 | 119.7° | 119.5° |
| C13 | C14 | H18 | 119.7° | 119.5° |
| C11 | C10 | N2 | 124.1° | 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° | 119.6° |
| C11 | C16 | C8 | 118.0° | 118.2° |
| C14 | C15 | C16 | 121.0° | 119.5° |
| C14 | C15 | H9 | 119.5° | 120.3° |
| C15 | C14 | H18 | 119.7° | 119.5° |
| N2 | C9 | C8 | 125.4° | 121.6° |
| N2 | C9 | H20 | 117.3° | 119.2° |
| C15 | C16 | C8 | 124.0° | 122.2° |
| C16 | C15 | H9 | 119.5° | 120.2° |
| C16 | C8 | C9 | 117.1° | 118.5° |
| C16 | C8 | N1 | 119.4° | 120.7° |
| C9 | C8 | N1 | 123.3° | 120.8° |
| C8 | C9 | H20 | 117.3° | 119.2° |
| C8 | N1 | C7 | 127.9° | 120.0° |
| C8 | N1 | H1 | 116.0° | 120.0° |
| N1 | C7 | C6 | 114.9° | 120.0° |
| N1 | C7 | O | 123.2° | 120.1° |
| C7 | N1 | H1 | 116.0° | 120.0° |
| O2 | S | N | 107.8° | 106.4° |
| O2 | S | N3 | 108.8° | 106.4° |
| O2 | S | O1 | 120.6° | 123.2° |
| C6 | C7 | O | 121.9° | 119.9° |
| C7 | C6 | C5 | 109.8° | 109.2° |
| C7 | C6 | C17 | 108.9° | 109.2° |
| C7 | C6 | H6 | 109.1° | 109.1° |
| C6 | C5 | N | 108.5° | 107.9° |
| C5 | C6 | C17 | 110.8° | 110.8° |
| C6 | C5 | H4 | 109.7° | 109.7° |
| C6 | C5 | H5 | 109.7° | 109.8° |
| C5 | C6 | H6 | 109.1° | 109.2° |
| C5 | N | S | 116.7° | 121.4° |
| C5 | N | C4 | 113.6° | 117.3° |
| N | C5 | H4 | 109.7° | 109.8° |
| N | C5 | H5 | 109.7° | 109.8° |
| C6 | C17 | C18 | 120.5° | 117.6° |
| C6 | C17 | C3 | 120.1° | 122.9° |
| C17 | C6 | H6 | 109.2° | 109.2° |
| N | S | N3 | 105.6° | 107.2° |
| N | S | O1 | 107.1° | 106.4° |
| S | N | C4 | 121.4° | 121.3° |
| N3 | S | O1 | 106.1° | 106.4° |
| S | N3 | C21 | 131.3° | 136.1° |
| S | N3 | C19 | 128.6° | 136.1° |
| N3 | C21 | C20 | 89.8° | 88.0° |
| C21 | N3 | C19 | 91.7° | 87.9° |
| N3 | C21 | H11 | 114.2° | 113.5° |
| N3 | C21 | H12 | 114.2° | 113.5° |
| C21 | C20 | C19 | 87.1° | 83.3° |
| C21 | C20 | C22 | 117.0° | 114.2° |
| C21 | C20 | H10 | 111.8° | 114.4° |
| C20 | C21 | H11 | 114.2° | 113.4° |
| C20 | C21 | H12 | 114.2° | 113.5° |
| N | C4 | C3 | 110.8° | 109.7° |
| N | C4 | H2 | 109.1° | 109.4° |
| N | C4 | H3 | 109.2° | 109.4° |
| C18 | C17 | C3 | 119.3° | 119.5° |
| C17 | C18 | C | 119.6° | 120.6° |
| C17 | C18 | H17 | 120.2° | 119.7° |
| C17 | C3 | C4 | 122.5° | 122.4° |
| C17 | C3 | C2 | 119.1° | 119.9° |
| N3 | C19 | C20 | 89.8° | 88.0° |
| N3 | C19 | H13 | 114.2° | 113.5° |
| N3 | C19 | H14 | 114.1° | 113.5° |
| C18 | C | CL | 119.2° | 120.1° |
| C18 | C | C1 | 121.6° | 119.8° |
| C | C18 | H17 | 120.2° | 119.7° |
| C19 | C20 | C22 | 113.5° | 114.2° |
| C19 | C20 | H10 | 111.8° | 114.2° |
| C20 | C19 | H13 | 114.2° | 113.5° |
| C20 | C19 | H14 | 114.1° | 113.5° |
| C20 | C22 | N4 | 178.1° | 179.9° |
| C22 | C20 | H10 | 113.0° | 113.3° |
| C4 | C3 | C2 | 118.3° | 117.8° |
| C3 | C4 | H2 | 109.2° | 109.4° |
| C3 | C4 | H3 | 109.1° | 109.4° |
| C3 | C2 | C1 | 121.2° | 120.5° |
| C3 | C2 | H15 | 119.4° | 119.8° |
| CL | C | C1 | 119.2° | 120.1° |
| C | C1 | C2 | 119.1° | 119.7° |
| C | C1 | H16 | 120.5° | 120.1° |
| C1 | C2 | H15 | 119.4° | 119.7° |
| C2 | C1 | H16 | 120.4° | 120.1° |
| H2 | C4 | H3 | 109.4° | 109.5° |
| H4 | C5 | H5 | 109.5° | 109.8° |
| H11 | C21 | H12 | 109.4° | 112.8° |
| H13 | C19 | H14 | 109.5° | 112.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H19 | 180.0° | 180.0° |
| C12 | C13 | C14 | H8 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 178.5° | 180.0° |
| C13 | C12 | C11 | C16 | 0.8° | 0.0° |
| C12 | C13 | C14 | C15 | 0.3° | 0.1° |
| C12 | C13 | C14 | H18 | 179.7° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C12 | C11 | C10 | C16 | 179.3° | 180.0° |
| C12 | C11 | C10 | N2 | 179.7° | 179.7° |
| C12 | C11 | C16 | C15 | 0.9° | 0.0° |
| C12 | C11 | C16 | C8 | 179.4° | 180.0° |
| C12 | C11 | C10 | H7 | 0.3° | 0.0° |
| C11 | C12 | C13 | H8 | 179.7° | 180.0° |
| C13 | C14 | C15 | H18 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.2° | 0.0° |
| C13 | C14 | C15 | H9 | 179.8° | 179.9° |
| C14 | C13 | C12 | H19 | 179.8° | 180.0° |
| C11 | C10 | N2 | H7 | 180.0° | 179.7° |
| C11 | C10 | N2 | C9 | 0.3° | 0.3° |
| C10 | C11 | C16 | C15 | 178.5° | 180.0° |
| C10 | C11 | C16 | C8 | 1.3° | 0.0° |
| C10 | C11 | C12 | H19 | 1.5° | 0.0° |
| N2 | C10 | C11 | C16 | 0.4° | 0.3° |
| C10 | N2 | C9 | C8 | 0.0° | 0.0° |
| C10 | N2 | C9 | H20 | 179.9° | 180.0° |
| C11 | C16 | C15 | C14 | 0.4° | 0.0° |
| C11 | C16 | C15 | C8 | 179.7° | 180.0° |
| C11 | C16 | C8 | C9 | 1.5° | 0.3° |
| C11 | C16 | C8 | N1 | 173.7° | 180.0° |
| C16 | C11 | C10 | H7 | 179.6° | 180.0° |
| C11 | C16 | C15 | H9 | 179.6° | 180.0° |
| C16 | C11 | C12 | H19 | 179.2° | 180.0° |
| C14 | C15 | C16 | H9 | 180.0° | 180.0° |
| C14 | C15 | C16 | C8 | 179.9° | 179.9° |
| C15 | C14 | C13 | H8 | 179.7° | 180.0° |
| N2 | C9 | C8 | C16 | 0.9° | 0.3° |
| N2 | C9 | C8 | H20 | 180.0° | 180.0° |
| N2 | C9 | C8 | N1 | 174.2° | 180.0° |
| C9 | N2 | C10 | H7 | 179.7° | 180.0° |
| C15 | C16 | C8 | C9 | 178.2° | 179.7° |
| C15 | C16 | C8 | N1 | 6.6° | 0.0° |
| C16 | C15 | C14 | H18 | 179.8° | 180.0° |
| C16 | C8 | C9 | N1 | 175.0° | 179.7° |
| C16 | C8 | N1 | C7 | 102.6° | 145.1° |
| C16 | C8 | N1 | H1 | 77.4° | 35.2° |
| C8 | C16 | C15 | H9 | 0.1° | 0.1° |
| C16 | C8 | C9 | H20 | 179.1° | 179.7° |
| C9 | C8 | N1 | C7 | 72.3° | 34.6° |
| C9 | C8 | N1 | H1 | 107.7° | 145.1° |
| C8 | N1 | C7 | H1 | 180.0° | 179.7° |
| C8 | N1 | C7 | C6 | 179.9° | 175.9° |
| C8 | N1 | C7 | O | 0.3° | 4.2° |
| N1 | C8 | C9 | H20 | 5.8° | 0.0° |
| N1 | C7 | C6 | O | 179.6° | 179.9° |
| N1 | C7 | C6 | C5 | 77.0° | 180.0° |
| N1 | C7 | C6 | C17 | 161.6° | 58.6° |
| N1 | C7 | C6 | H6 | 42.5° | 60.7° |
| O2 | S | N | C5 | 14.0° | 156.5° |
| O2 | S | N | N3 | 116.1° | 113.5° |
| O2 | S | N | O1 | 131.1° | 132.9° |
| O2 | S | N3 | O1 | 131.1° | 132.9° |
| O2 | S | N3 | C21 | 58.4° | 156.8° |
| O2 | S | N | C4 | 160.3° | 23.6° |
| O2 | S | N3 | C19 | 80.3° | 23.5° |
| C7 | C6 | C5 | C17 | 120.3° | 120.4° |
| C7 | C6 | C5 | H6 | 119.5° | 119.3° |
| C7 | C6 | C5 | N | 68.5° | 72.9° |
| C7 | C6 | C17 | H6 | 119.0° | 119.2° |
| C7 | C6 | C17 | C18 | 79.7° | 79.2° |
| C7 | C6 | C17 | C3 | 97.1° | 100.7° |
| C6 | C7 | N1 | H1 | 0.1° | 4.4° |
| C7 | C6 | C5 | H4 | 51.4° | 46.7° |
| C7 | C6 | C5 | H5 | 171.7° | 167.4° |
| O | C7 | C6 | C5 | 102.6° | 0.1° |
| O | C7 | C6 | C17 | 18.8° | 121.3° |
| O | C7 | N1 | H1 | 179.7° | 175.5° |
| O | C7 | C6 | H6 | 137.9° | 119.4° |
| C6 | C5 | N | H4 | 119.8° | 119.5° |
| C6 | C5 | N | H5 | 119.9° | 119.6° |
| C5 | C6 | C17 | H6 | 120.1° | 120.3° |
| C6 | C5 | N | S | 143.6° | 115.6° |
| C6 | C5 | N | C4 | 67.6° | 64.4° |
| C5 | C6 | C17 | C18 | 159.4° | 160.4° |
| C5 | C6 | C17 | C3 | 23.7° | 19.8° |
| C6 | C5 | H4 | H5 | 120.5° | 120.7° |
| N | C5 | C6 | C17 | 51.8° | 47.5° |
| C5 | N | S | C4 | 146.3° | 180.0° |
| C5 | N | S | N3 | 130.1° | 90.0° |
| C5 | N | S | O1 | 117.1° | 23.5° |
| C5 | N | C4 | C3 | 48.0° | 44.3° |
| C5 | N | C4 | H2 | 168.3° | 164.4° |
| C5 | N | C4 | H3 | 72.2° | 75.7° |
| N | C5 | H4 | H5 | 120.4° | 120.9° |
| N | C5 | C6 | H6 | 172.0° | 167.8° |
| C6 | C17 | C18 | C3 | 176.9° | 179.8° |
| C6 | C17 | C18 | C | 174.6° | 179.5° |
| C6 | C17 | C3 | C4 | 6.3° | 0.8° |
| C6 | C17 | C3 | C2 | 174.4° | 179.4° |
| C17 | C6 | C5 | H4 | 171.7° | 167.1° |
| C17 | C6 | C5 | H5 | 68.0° | 72.1° |
| C6 | C17 | C18 | H17 | 5.4° | 0.5° |
| N | S | N3 | O1 | 113.5° | 113.5° |
| N | S | N3 | C21 | 57.0° | 89.6° |
| N | S | N3 | C19 | 164.3° | 90.0° |
| S | N | C4 | C3 | 164.7° | 135.7° |
| S | N | C4 | H2 | 44.5° | 15.7° |
| S | N | C4 | H3 | 75.1° | 104.3° |
| S | N | C5 | H4 | 23.7° | 3.9° |
| S | N | C5 | H5 | 96.6° | 124.8° |
| S | N3 | C21 | C19 | 148.9° | 179.7° |
| S | N3 | C21 | C20 | 158.9° | 152.6° |
| N3 | S | N | C4 | 83.6° | 90.0° |
| S | N3 | C19 | C20 | 160.3° | 152.6° |
| S | N3 | C21 | H11 | 84.6° | 92.6° |
| S | N3 | C21 | H12 | 42.4° | 37.8° |
| S | N3 | C19 | H13 | 43.7° | 37.8° |
| S | N3 | C19 | H14 | 83.3° | 92.6° |
| O1 | S | N3 | C21 | 170.5° | 23.9° |
| O1 | S | N | C4 | 29.2° | 156.5° |
| O1 | S | N3 | C19 | 50.8° | 156.5° |
| N3 | C21 | C20 | H11 | 116.5° | 114.8° |
| N3 | C21 | C20 | H12 | 116.5° | 114.8° |
| N3 | C21 | C20 | C19 | 9.6° | 26.1° |
| N3 | C21 | C20 | C22 | 105.4° | 139.7° |
| N3 | C21 | C20 | H10 | 122.0° | 87.6° |
| N3 | C21 | H11 | H12 | 129.4° | 130.8° |
| C21 | N3 | C19 | H13 | 106.5° | 141.9° |
| C21 | N3 | C19 | H14 | 126.5° | 87.7° |
| C21 | C20 | C19 | C22 | 118.2° | 113.6° |
| C21 | C20 | C19 | H10 | 112.4° | 113.8° |
| C21 | C20 | C22 | H10 | 132.0° | 133.3° |
| C21 | C20 | C22 | N4 | 52.5° | 151.3° |
| C20 | C21 | H11 | H12 | 129.3° | 130.7° |
| C21 | C20 | C19 | H13 | 106.9° | 140.8° |
| C21 | C20 | C19 | H14 | 126.1° | 88.7° |
| N | C4 | C3 | C17 | 17.1° | 11.1° |
| N | C4 | C3 | H2 | 120.2° | 120.0° |
| N | C4 | C3 | H3 | 120.2° | 120.0° |
| N | C4 | C3 | C2 | 163.7° | 169.1° |
| N | C4 | H2 | H3 | 119.4° | 119.9° |
| C4 | N | C5 | H4 | 172.6° | 176.1° |
| C4 | N | C5 | H5 | 52.3° | 55.2° |
| C17 | C18 | C | H17 | 180.0° | 180.0° |
| C18 | C17 | C3 | C4 | 176.8° | 179.4° |
| C18 | C17 | C3 | C2 | 2.5° | 0.5° |
| C17 | C18 | C | CL | 178.5° | 180.0° |
| C17 | C18 | C | C1 | 0.5° | 0.0° |
| C18 | C17 | C6 | H6 | 39.3° | 40.1° |
| C3 | C17 | C18 | C | 2.3° | 0.3° |
| C17 | C3 | C4 | C2 | 179.3° | 179.8° |
| C17 | C3 | C2 | C1 | 1.0° | 0.2° |
| C17 | C3 | C4 | H2 | 137.3° | 131.1° |
| C17 | C3 | C4 | H3 | 103.1° | 108.9° |
| C3 | C17 | C6 | H6 | 143.8° | 140.1° |
| C17 | C3 | C2 | H15 | 179.1° | 179.6° |
| C3 | C17 | C18 | H17 | 177.8° | 179.7° |
| N3 | C19 | C20 | H13 | 116.5° | 114.8° |
| N3 | C19 | C20 | H14 | 116.5° | 114.8° |
| N3 | C19 | C20 | C22 | 108.6° | 139.6° |
| N3 | C19 | C20 | H10 | 122.0° | 87.7° |
| C19 | N3 | C21 | H11 | 126.5° | 87.6° |
| C19 | N3 | C21 | H12 | 106.5° | 141.9° |
| N3 | C19 | H13 | H14 | 129.4° | 130.8° |
| C18 | C | CL | C1 | 179.0° | 180.0° |
| C18 | C | C1 | C2 | 1.1° | 0.3° |
| C18 | C | C1 | H16 | 179.0° | 179.8° |
| C19 | C20 | C22 | H10 | 128.8° | 133.1° |
| C19 | C20 | C22 | N4 | 46.7° | 57.7° |
| C19 | C20 | C21 | H11 | 126.1° | 88.7° |
| C19 | C20 | C21 | H12 | 106.9° | 140.9° |
| C20 | C19 | H13 | H14 | 129.3° | 130.8° |
| C22 | C20 | C21 | H11 | 11.1° | 24.9° |
| C22 | C20 | C21 | H12 | 138.0° | 105.5° |
| C22 | C20 | C19 | H13 | 134.8° | 105.6° |
| C22 | C20 | C19 | H14 | 7.9° | 24.9° |
| C4 | C3 | C2 | C1 | 178.4° | 179.6° |
| C3 | C4 | H2 | H3 | 119.4° | 120.0° |
| C4 | C3 | C2 | H15 | 1.6° | 0.5° |
| C3 | C2 | C1 | C | 0.8° | 0.1° |
| C3 | C2 | C1 | H15 | 180.0° | 179.9° |
| C2 | C3 | C4 | H2 | 43.5° | 49.1° |
| C2 | C3 | C4 | H3 | 76.1° | 70.9° |
| C3 | C2 | C1 | H16 | 179.2° | 179.9° |
| CL | C | C1 | C2 | 179.9° | 179.7° |
| CL | C | C1 | H16 | 0.1° | 0.2° |
| CL | C | C18 | H17 | 1.5° | 0.0° |
| C | C1 | C2 | H16 | 180.0° | 179.9° |
| C | C1 | C2 | H15 | 179.2° | 180.0° |
| C1 | C | C18 | H17 | 179.5° | 179.9° |
| N4 | C22 | C20 | H10 | 175.5° | 75.4° |
| H4 | C5 | C6 | H6 | 68.1° | 72.6° |
| H5 | C5 | C6 | H6 | 52.2° | 48.2° |
| H8 | C13 | C14 | H18 | 0.3° | 0.1° |
| H8 | C13 | C12 | H19 | 0.2° | 0.0° |
| H9 | C15 | C14 | H18 | 0.2° | 0.0° |
| H10 | C20 | C21 | H11 | 121.5° | 157.6° |
| H10 | C20 | C21 | H12 | 5.5° | 27.2° |
| H10 | C20 | C19 | H13 | 5.4° | 27.1° |
| H10 | C20 | C19 | H14 | 121.5° | 157.5° |
| H15 | C2 | C1 | H16 | 0.8° | 0.1° |
