RTS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | doub | 1.36Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.42Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.42Å | Aromatic |
| C9 | N3 | sing | 1.31Å | 1.32Å | Aromatic |
| C10 | C15 | sing | 1.42Å | 1.43Å | Aromatic |
| C13 | C14 | doub | 1.36Å | 1.37Å | Aromatic |
| N3 | C8 | doub | 1.32Å | 1.34Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C15 | C7 | doub | 1.41Å | 1.43Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | N2 | sing | 1.40Å | 1.41Å | |
| N2 | C6 | sing | 1.35Å | 1.36Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C6 | C4 | sing | 1.51Å | 1.55Å | |
| C6 | O1 | doub | 1.21Å | 1.22Å | |
| C4 | C3 | sing | 1.52Å | 1.56Å | |
| C4 | C16 | sing | 1.50Å | 1.53Å | |
| C | N | sing | 1.46Å | 1.45Å | |
| C3 | N1 | sing | 1.48Å | 1.48Å | |
| N | C1 | sing | 1.35Å | 1.33Å | |
| C1 | O | doub | 1.21Å | 1.23Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C17 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C21 | sing | 1.37Å | 1.41Å | Aromatic |
| N1 | C2 | sing | 1.47Å | 1.47Å | |
| N1 | S | sing | 1.67Å | 1.64Å | |
| CL | C18 | sing | 1.74Å | 1.74Å | |
| C18 | C19 | doub | 1.37Å | 1.38Å | Aromatic |
| O3 | S | doub | 1.42Å | 1.43Å | |
| C21 | S | sing | 1.77Å | 1.75Å | |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| S | O2 | doub | 1.42Å | 1.43Å | |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| C12 | H19 | sing | 1.08Å | 1.08Å | |
| C11 | 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) |
| C12 | C11 | C10 | 120.5° | 119.5° |
| C11 | C12 | C13 | 120.6° | 121.1° |
| C11 | C12 | H19 | 119.7° | 119.4° |
| C12 | C11 | H20 | 119.7° | 120.2° |
| C11 | C10 | C9 | 123.1° | 122.0° |
| C11 | C10 | C15 | 119.1° | 119.3° |
| C10 | C11 | H20 | 119.8° | 120.3° |
| C12 | C13 | C14 | 120.7° | 121.0° |
| C12 | C13 | H5 | 119.6° | 119.5° |
| C13 | C12 | H19 | 119.7° | 119.5° |
| C10 | C9 | N3 | 124.1° | 120.2° |
| C9 | C10 | C15 | 117.8° | 118.7° |
| C10 | C9 | H21 | 118.0° | 119.9° |
| C9 | N3 | C8 | 117.5° | 122.9° |
| N3 | C9 | H21 | 117.9° | 119.9° |
| C10 | C15 | C14 | 118.0° | 119.6° |
| C10 | C15 | C7 | 118.2° | 118.2° |
| C13 | C14 | C15 | 121.0° | 119.5° |
| C14 | C13 | H5 | 119.6° | 119.5° |
| C13 | C14 | H18 | 119.5° | 120.3° |
| N3 | C8 | C7 | 125.4° | 121.6° |
| N3 | C8 | H4 | 117.3° | 119.2° |
| C14 | C15 | C7 | 123.7° | 122.2° |
| C15 | C14 | H18 | 119.5° | 120.3° |
| C15 | C7 | C8 | 117.1° | 118.4° |
| C15 | C7 | N2 | 118.5° | 120.8° |
| C8 | C7 | N2 | 124.3° | 120.8° |
| C7 | C8 | H4 | 117.3° | 119.2° |
| C7 | N2 | C6 | 126.3° | 120.1° |
| C7 | N2 | H17 | 116.9° | 120.0° |
| N2 | C6 | C4 | 117.5° | 120.0° |
| N2 | C6 | O1 | 121.9° | 119.9° |
| C6 | N2 | H17 | 116.8° | 119.9° |
| C5 | C4 | C6 | 110.2° | 108.4° |
| C5 | C4 | C3 | 109.1° | 108.6° |
| C5 | C4 | C16 | 107.5° | 108.6° |
| C4 | C5 | H1 | 109.5° | 109.4° |
| C4 | C5 | H2 | 109.5° | 109.5° |
| C4 | C5 | H3 | 109.5° | 109.5° |
| C4 | C6 | O1 | 120.4° | 120.0° |
| C6 | C4 | C3 | 104.1° | 108.5° |
| C6 | C4 | C16 | 111.2° | 108.6° |
| C3 | C4 | C16 | 114.6° | 114.1° |
| C4 | C3 | N1 | 113.6° | 109.2° |
| C4 | C3 | H15 | 108.4° | 109.5° |
| C4 | C3 | H16 | 108.5° | 109.5° |
| C4 | C16 | C17 | 118.3° | 117.3° |
| C4 | C16 | C21 | 123.3° | 124.0° |
| C | N | C1 | 122.3° | 120.0° |
| C | N | H10 | 118.8° | 120.0° |
| N | C | H11 | 109.5° | 109.5° |
| N | C | H12 | 109.4° | 109.5° |
| N | C | H13 | 109.5° | 109.5° |
| C3 | N1 | C2 | 116.5° | 122.3° |
| C3 | N1 | S | 112.0° | 115.4° |
| N1 | C3 | H15 | 108.4° | 109.5° |
| N1 | C3 | H16 | 108.4° | 109.5° |
| N | C1 | O | 122.8° | 120.0° |
| N | C1 | C2 | 115.9° | 120.0° |
| C1 | N | H10 | 118.9° | 120.0° |
| O | C1 | C2 | 121.2° | 120.0° |
| C1 | C2 | N1 | 112.7° | 109.5° |
| C1 | C2 | H8 | 108.7° | 109.5° |
| C1 | C2 | H9 | 108.6° | 109.5° |
| C16 | C17 | C18 | 119.6° | 120.8° |
| C17 | C16 | C21 | 117.6° | 118.7° |
| C16 | C17 | H6 | 120.2° | 119.6° |
| C17 | C18 | CL | 118.8° | 120.0° |
| C17 | C18 | C19 | 122.1° | 120.1° |
| C18 | C17 | H6 | 120.2° | 119.6° |
| C16 | C21 | S | 120.0° | 120.7° |
| C16 | C21 | C20 | 121.9° | 120.6° |
| C2 | N1 | S | 116.5° | 122.3° |
| N1 | C2 | H8 | 108.7° | 109.4° |
| N1 | C2 | H9 | 108.7° | 109.4° |
| N1 | S | O3 | 108.4° | 106.8° |
| N1 | S | C21 | 100.7° | 104.7° |
| N1 | S | O2 | 108.2° | 106.8° |
| CL | C18 | C19 | 118.8° | 119.9° |
| C18 | C19 | C20 | 119.3° | 119.6° |
| C18 | C19 | H14 | 120.4° | 120.1° |
| O3 | S | C21 | 109.8° | 106.8° |
| O3 | S | O2 | 119.1° | 123.6° |
| S | C21 | C20 | 118.1° | 118.7° |
| C21 | S | O2 | 109.1° | 106.7° |
| C21 | C20 | C19 | 119.3° | 120.3° |
| C21 | C20 | H7 | 120.3° | 119.8° |
| C19 | C20 | H7 | 120.4° | 119.9° |
| C20 | C19 | H14 | 120.3° | 120.3° |
| H1 | C5 | H2 | 109.5° | 109.5° |
| H1 | C5 | H3 | 109.5° | 109.5° |
| H2 | C5 | H3 | 109.5° | 109.5° |
| H8 | C2 | H9 | 109.4° | 109.5° |
| H11 | C | H12 | 109.5° | 109.5° |
| H11 | C | H13 | 109.5° | 109.4° |
| H12 | C | H13 | 109.5° | 109.4° |
| H15 | C3 | H16 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C10 | H20 | 180.0° | 180.0° |
| C11 | C12 | C13 | H19 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 177.1° | 180.0° |
| C12 | C11 | C10 | C15 | 0.7° | 0.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.1° |
| C11 | C12 | C13 | H5 | 179.9° | 180.0° |
| C10 | C11 | C12 | C13 | 0.6° | 0.1° |
| C11 | C10 | C9 | C15 | 177.9° | 180.0° |
| C11 | C10 | C9 | N3 | 177.1° | 179.9° |
| C11 | C10 | C15 | C14 | 0.0° | 0.0° |
| C11 | C10 | C15 | C7 | 178.2° | 180.0° |
| C10 | C11 | C12 | H19 | 179.4° | 180.0° |
| C11 | C10 | C9 | H21 | 2.8° | 0.0° |
| C12 | C13 | C14 | H5 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.8° | 0.0° |
| C12 | C13 | C14 | H18 | 179.2° | 180.0° |
| C13 | C12 | C11 | H20 | 179.4° | 180.0° |
| C10 | C9 | N3 | H21 | 180.0° | 179.9° |
| C10 | C9 | N3 | C8 | 0.7° | 0.0° |
| C9 | C10 | C15 | C14 | 177.9° | 180.0° |
| C9 | C10 | C15 | C7 | 0.3° | 0.0° |
| C9 | C10 | C11 | H20 | 2.8° | 0.0° |
| N3 | C9 | C10 | C15 | 0.7° | 0.0° |
| C9 | N3 | C8 | C7 | 0.3° | 0.0° |
| C9 | N3 | C8 | H4 | 179.7° | 180.0° |
| C10 | C15 | C14 | C13 | 0.7° | 0.0° |
| C10 | C15 | C14 | C7 | 178.1° | 180.0° |
| C10 | C15 | C7 | C8 | 1.1° | 0.0° |
| C10 | C15 | C7 | N2 | 175.6° | 180.0° |
| C10 | C15 | C14 | H18 | 179.3° | 180.0° |
| C15 | C10 | C11 | H20 | 179.3° | 180.0° |
| C15 | C10 | C9 | H21 | 179.3° | 180.0° |
| C13 | C14 | C15 | H18 | 180.0° | 180.0° |
| C13 | C14 | C15 | C7 | 177.4° | 180.0° |
| C14 | C13 | C12 | H19 | 179.9° | 180.0° |
| N3 | C8 | C7 | C15 | 1.2° | 0.0° |
| N3 | C8 | C7 | H4 | 180.0° | 180.0° |
| N3 | C8 | C7 | N2 | 175.3° | 180.0° |
| C8 | N3 | C9 | H21 | 179.3° | 180.0° |
| C14 | C15 | C7 | C8 | 177.0° | 180.0° |
| C14 | C15 | C7 | N2 | 6.3° | 0.0° |
| C15 | C14 | C13 | H5 | 179.2° | 180.0° |
| C15 | C7 | C8 | N2 | 176.5° | 180.0° |
| C15 | C7 | N2 | C6 | 105.4° | 151.3° |
| C15 | C7 | C8 | H4 | 178.8° | 180.0° |
| C15 | C7 | N2 | H17 | 74.6° | 28.7° |
| C7 | C15 | C14 | H18 | 2.6° | 0.0° |
| C8 | C7 | N2 | C6 | 71.0° | 28.7° |
| C8 | C7 | N2 | H17 | 109.0° | 151.3° |
| C7 | N2 | C6 | H17 | 180.0° | 180.0° |
| C7 | N2 | C6 | C4 | 174.8° | 173.7° |
| C7 | N2 | C6 | O1 | 1.0° | 6.3° |
| N2 | C7 | C8 | H4 | 4.7° | 0.0° |
| N2 | C6 | C4 | C5 | 36.7° | 69.0° |
| N2 | C6 | C4 | O1 | 175.9° | 180.0° |
| N2 | C6 | C4 | C3 | 80.2° | 173.2° |
| N2 | C6 | C4 | C16 | 155.8° | 48.7° |
| C5 | C4 | C6 | C3 | 116.9° | 117.8° |
| C5 | C4 | C6 | C16 | 119.1° | 117.7° |
| C5 | C4 | C6 | O1 | 147.4° | 111.0° |
| C5 | C4 | C3 | C16 | 120.6° | 121.2° |
| C5 | C4 | C3 | N1 | 157.4° | 178.1° |
| C5 | C4 | C16 | C17 | 56.9° | 33.4° |
| C5 | C4 | C16 | C21 | 133.7° | 147.1° |
| C4 | C5 | H1 | H2 | 120.0° | 120.0° |
| C4 | C5 | H1 | H3 | 120.0° | 120.0° |
| C4 | C5 | H2 | H3 | 120.0° | 120.0° |
| C5 | C4 | C3 | H15 | 82.1° | 58.2° |
| C5 | C4 | C3 | H16 | 36.8° | 61.9° |
| C6 | C4 | C3 | C16 | 121.8° | 121.2° |
| C6 | C4 | C3 | N1 | 85.0° | 64.2° |
| C6 | C4 | C16 | C17 | 63.8° | 84.2° |
| C6 | C4 | C16 | C21 | 105.6° | 95.3° |
| C6 | C4 | C5 | H1 | 180.0° | 67.0° |
| C6 | C4 | C5 | H2 | 60.0° | 53.0° |
| C6 | C4 | C5 | H3 | 60.0° | 173.1° |
| C6 | C4 | C3 | H15 | 35.6° | 175.9° |
| C6 | C4 | C3 | H16 | 154.4° | 55.7° |
| C4 | C6 | N2 | H17 | 5.2° | 6.2° |
| O1 | C6 | C4 | C3 | 95.7° | 6.8° |
| O1 | C6 | C4 | C16 | 28.3° | 131.2° |
| O1 | C6 | N2 | H17 | 179.0° | 173.7° |
| C4 | C3 | N1 | H15 | 120.6° | 119.9° |
| C4 | C3 | N1 | H16 | 120.6° | 119.9° |
| C3 | C4 | C16 | C17 | 178.4° | 154.6° |
| C3 | C4 | C16 | C21 | 12.2° | 25.8° |
| C4 | C3 | N1 | C2 | 71.5° | 114.3° |
| C4 | C3 | N1 | S | 66.1° | 65.4° |
| C3 | C4 | C5 | H1 | 66.3° | 50.7° |
| C3 | C4 | C5 | H2 | 53.7° | 170.7° |
| C3 | C4 | C5 | H3 | 173.7° | 69.2° |
| C4 | C3 | H15 | H16 | 118.1° | 120.1° |
| C16 | C4 | C3 | N1 | 36.8° | 56.9° |
| C4 | C16 | C17 | C21 | 170.0° | 179.6° |
| C4 | C16 | C17 | C18 | 163.6° | 179.2° |
| C4 | C16 | C21 | S | 15.3° | 1.4° |
| C4 | C16 | C21 | C20 | 164.6° | 178.6° |
| C16 | C4 | C5 | H1 | 58.6° | 175.3° |
| C16 | C4 | C5 | H2 | 178.6° | 64.7° |
| C16 | C4 | C5 | H3 | 61.4° | 55.3° |
| C4 | C16 | C17 | H6 | 16.4° | 0.9° |
| C16 | C4 | C3 | H15 | 157.3° | 63.0° |
| C16 | C4 | C3 | H16 | 83.9° | 176.9° |
| C | N | C1 | H10 | 180.0° | 180.0° |
| C | N | C1 | O | 7.2° | 0.0° |
| C | N | C1 | C2 | 172.1° | 180.0° |
| N | C | H11 | H12 | 120.0° | 120.0° |
| N | C | H11 | H13 | 120.0° | 120.0° |
| N | C | H12 | H13 | 120.0° | 120.0° |
| C3 | N1 | C2 | C1 | 92.6° | 86.9° |
| C3 | N1 | C2 | S | 135.7° | 179.8° |
| C3 | N1 | S | O3 | 54.3° | 74.2° |
| C3 | N1 | S | C21 | 60.8° | 38.8° |
| C3 | N1 | S | O2 | 175.2° | 151.8° |
| C3 | N1 | C2 | H8 | 27.9° | 153.1° |
| C3 | N1 | C2 | H9 | 147.0° | 33.1° |
| N1 | C3 | H15 | H16 | 118.1° | 120.2° |
| N | C1 | O | C2 | 179.3° | 180.0° |
| N | C1 | C2 | N1 | 150.8° | 175.2° |
| N | C1 | C2 | H8 | 30.3° | 64.8° |
| N | C1 | C2 | H9 | 88.7° | 55.2° |
| C1 | N | C | H11 | 180.0° | 180.0° |
| C1 | N | C | H12 | 60.0° | 60.0° |
| C1 | N | C | H13 | 60.0° | 60.0° |
| O | C1 | C2 | N1 | 28.5° | 4.8° |
| O | C1 | C2 | H8 | 149.0° | 115.2° |
| O | C1 | C2 | H9 | 92.0° | 124.8° |
| O | C1 | N | H10 | 172.8° | 180.0° |
| C1 | C2 | N1 | H8 | 120.5° | 120.0° |
| C1 | C2 | N1 | H9 | 120.5° | 120.0° |
| C1 | C2 | N1 | S | 131.7° | 93.3° |
| C1 | C2 | H8 | H9 | 118.5° | 120.1° |
| C2 | C1 | N | H10 | 7.8° | 0.0° |
| C16 | C17 | C18 | H6 | 180.0° | 179.9° |
| C16 | C17 | C18 | CL | 169.1° | 179.9° |
| C16 | C17 | C18 | C19 | 4.4° | 0.4° |
| C17 | C16 | C21 | S | 175.2° | 179.0° |
| C17 | C16 | C21 | C20 | 4.8° | 0.9° |
| C18 | C17 | C16 | C21 | 6.4° | 0.4° |
| C17 | C18 | CL | C19 | 173.7° | 179.7° |
| C17 | C18 | C19 | C20 | 0.4° | 0.7° |
| C17 | C18 | C19 | H14 | 179.6° | 179.4° |
| C16 | C21 | S | N1 | 36.5° | 6.6° |
| C16 | C21 | S | O3 | 77.6° | 106.4° |
| C16 | C21 | S | C20 | 179.9° | 180.0° |
| C16 | C21 | S | O2 | 150.2° | 119.6° |
| C16 | C21 | C20 | C19 | 1.0° | 0.7° |
| C21 | C16 | C17 | H6 | 173.6° | 179.5° |
| C16 | C21 | C20 | H7 | 179.0° | 179.4° |
| C2 | N1 | S | O3 | 168.0° | 106.0° |
| C2 | N1 | S | C21 | 76.8° | 140.9° |
| C2 | N1 | S | O2 | 37.6° | 28.0° |
| N1 | C2 | H8 | H9 | 118.6° | 120.0° |
| C2 | N1 | C3 | H15 | 49.1° | 125.8° |
| C2 | N1 | C3 | H16 | 167.9° | 5.6° |
| N1 | S | O3 | C21 | 109.1° | 111.6° |
| N1 | S | O3 | O2 | 124.2° | 124.2° |
| N1 | S | C21 | O2 | 113.7° | 113.0° |
| N1 | S | C21 | C20 | 143.4° | 173.4° |
| S | N1 | C2 | H8 | 107.8° | 26.7° |
| S | N1 | C2 | H9 | 11.2° | 146.7° |
| S | N1 | C3 | H15 | 173.3° | 54.4° |
| S | N1 | C3 | H16 | 54.5° | 174.6° |
| CL | C18 | C19 | C20 | 173.1° | 179.7° |
| CL | C18 | C17 | H6 | 10.9° | 0.0° |
| CL | C18 | C19 | H14 | 6.9° | 0.3° |
| C18 | C19 | C20 | C21 | 1.3° | 0.1° |
| C18 | C19 | C20 | H14 | 180.0° | 180.0° |
| C19 | C18 | C17 | H6 | 175.6° | 179.7° |
| C18 | C19 | C20 | H7 | 178.7° | 179.8° |
| O3 | S | C21 | O2 | 132.2° | 134.0° |
| O3 | S | C21 | C20 | 102.4° | 73.6° |
| S | C21 | C20 | C19 | 179.1° | 179.3° |
| S | C21 | C20 | H7 | 0.9° | 0.7° |
| C20 | C21 | S | O2 | 29.7° | 60.4° |
| C21 | C20 | C19 | H7 | 180.0° | 180.0° |
| C21 | C20 | C19 | H14 | 178.7° | 179.9° |
| H1 | C5 | H2 | H3 | 120.0° | 120.0° |
| H5 | C13 | C14 | H18 | 0.8° | 0.0° |
| H5 | C13 | C12 | H19 | 0.1° | 0.0° |
| H7 | C20 | C19 | H14 | 1.3° | 0.2° |
| H10 | N | C | H11 | 0.0° | 0.0° |
| H10 | N | C | H12 | 120.0° | 120.0° |
| H10 | N | C | H13 | 120.0° | 120.0° |
| H11 | C | H12 | H13 | 120.0° | 120.0° |
| H19 | C12 | C11 | H20 | 0.6° | 0.0° |
