RWT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C13 | sing | 1.50Å | 1.51Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C12 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C12 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C13 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| N2 | C11 | doub | 1.32Å | 1.34Å | Aromatic |
| C18 | C17 | sing | 1.50Å | 1.51Å | |
| C18 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | N1 | sing | 1.40Å | 1.42Å | |
| N1 | C9 | sing | 1.35Å | 1.35Å | |
| C | C1 | sing | 1.53Å | 1.54Å | |
| C9 | C1 | sing | 1.51Å | 1.55Å | |
| C9 | O2 | doub | 1.21Å | 1.22Å | |
| C1 | C2 | sing | 1.52Å | 1.55Å | |
| C1 | C8 | sing | 1.50Å | 1.53Å | |
| C2 | N | sing | 1.48Å | 1.47Å | |
| N | S | sing | 1.67Å | 1.63Å | |
| C8 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C8 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| CL | C6 | sing | 1.74Å | 1.75Å | |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | S | sing | 1.77Å | 1.75Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| S | O1 | doub | 1.42Å | 1.43Å | |
| S | O | doub | 1.42Å | 1.43Å | |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.08Å | 1.08Å | |
| C11 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C14 | C15 | 112.9° | 110.5° |
| C14 | C13 | C12 | 120.8° | 118.5° |
| C14 | C13 | C18 | 121.3° | 122.5° |
| C13 | C14 | H17 | 108.6° | 109.3° |
| C13 | C14 | H18 | 108.6° | 109.3° |
| C14 | C15 | C16 | 110.5° | 108.5° |
| C14 | C15 | H5 | 109.2° | 109.6° |
| C14 | C15 | H6 | 109.2° | 109.8° |
| C15 | C14 | H17 | 108.6° | 109.3° |
| C15 | C14 | H18 | 108.6° | 109.3° |
| C13 | C12 | N2 | 124.6° | 121.2° |
| C12 | C13 | C18 | 117.9° | 118.9° |
| C13 | C12 | H19 | 117.7° | 119.4° |
| C12 | N2 | C11 | 117.5° | 121.7° |
| N2 | C12 | H19 | 117.7° | 119.4° |
| C13 | C18 | C17 | 121.4° | 122.8° |
| C13 | C18 | C10 | 118.4° | 118.5° |
| C15 | C16 | C17 | 112.3° | 108.5° |
| C16 | C15 | H5 | 109.2° | 109.7° |
| C16 | C15 | H6 | 109.2° | 109.6° |
| C15 | C16 | H15 | 108.8° | 109.7° |
| C15 | C16 | H16 | 108.8° | 109.6° |
| C16 | C17 | C18 | 114.1° | 110.4° |
| C16 | C17 | H7 | 108.3° | 109.3° |
| C16 | C17 | H8 | 108.3° | 109.1° |
| C17 | C16 | H15 | 108.7° | 109.7° |
| C17 | C16 | H16 | 108.7° | 109.6° |
| N2 | C11 | C10 | 123.3° | 120.5° |
| N2 | C11 | H20 | 118.4° | 119.8° |
| C17 | C18 | C10 | 120.1° | 118.7° |
| C18 | C17 | H7 | 108.3° | 109.3° |
| C18 | C17 | H8 | 108.3° | 109.3° |
| C18 | C10 | C11 | 118.5° | 119.2° |
| C18 | C10 | N1 | 124.0° | 120.4° |
| C11 | C10 | N1 | 117.6° | 120.4° |
| C10 | C11 | H20 | 118.4° | 119.8° |
| C10 | N1 | C9 | 125.7° | 120.0° |
| C10 | N1 | H1 | 117.2° | 120.0° |
| N1 | C9 | C1 | 116.7° | 120.0° |
| N1 | C9 | O2 | 122.6° | 120.0° |
| C9 | N1 | H1 | 117.1° | 120.0° |
| C | C1 | C9 | 111.1° | 108.5° |
| C | C1 | C2 | 108.6° | 108.5° |
| C | C1 | C8 | 108.6° | 108.6° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.4° | 109.5° |
| C1 | C | H14 | 109.4° | 109.5° |
| C1 | C9 | O2 | 120.7° | 120.0° |
| C9 | C1 | C2 | 104.2° | 108.6° |
| C9 | C1 | C8 | 112.6° | 108.6° |
| C2 | C1 | C8 | 111.6° | 114.0° |
| C1 | C2 | N | 110.3° | 109.2° |
| C1 | C2 | H10 | 109.3° | 109.6° |
| C1 | C2 | H11 | 109.3° | 109.5° |
| C1 | C8 | C7 | 117.7° | 117.4° |
| C1 | C8 | C3 | 124.1° | 123.9° |
| C2 | N | S | 113.3° | 115.3° |
| C2 | N | H9 | 108.5° | 122.4° |
| N | C2 | H10 | 109.3° | 109.5° |
| N | C2 | H11 | 109.3° | 109.5° |
| N | S | C3 | 102.2° | 104.8° |
| N | S | O1 | 107.8° | 106.7° |
| N | S | O | 108.1° | 106.9° |
| S | N | H9 | 108.5° | 122.3° |
| C7 | C8 | C3 | 117.9° | 118.7° |
| C8 | C7 | C6 | 119.8° | 120.8° |
| C8 | C7 | H4 | 120.1° | 119.6° |
| C8 | C3 | S | 120.6° | 120.5° |
| C8 | C3 | C4 | 121.7° | 120.7° |
| C7 | C6 | CL | 118.8° | 120.0° |
| C7 | C6 | C5 | 121.9° | 120.1° |
| C6 | C7 | H4 | 120.1° | 119.6° |
| CL | C6 | C5 | 119.3° | 120.0° |
| C6 | C5 | C4 | 119.2° | 119.5° |
| C6 | C5 | H3 | 120.4° | 120.3° |
| S | C3 | C4 | 117.7° | 118.8° |
| C3 | S | O1 | 109.1° | 106.8° |
| C3 | S | O | 109.5° | 106.8° |
| C3 | C4 | C5 | 119.4° | 120.3° |
| C3 | C4 | H2 | 120.3° | 119.8° |
| O1 | S | O | 118.9° | 123.4° |
| C5 | C4 | H2 | 120.3° | 119.9° |
| C4 | C5 | H3 | 120.4° | 120.3° |
| H5 | C15 | H6 | 109.5° | 109.6° |
| H7 | C17 | H8 | 109.5° | 109.3° |
| H10 | C2 | H11 | 109.5° | 109.5° |
| H12 | C | H13 | 109.5° | 109.5° |
| H12 | C | H14 | 109.4° | 109.4° |
| H13 | C | H14 | 109.5° | 109.5° |
| H15 | C16 | H16 | 109.5° | 109.8° |
| H17 | C14 | H18 | 109.4° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C14 | C15 | H17 | 120.5° | 120.2° |
| C13 | C14 | C15 | H18 | 120.5° | 120.3° |
| C14 | C13 | C12 | C18 | 179.4° | 179.9° |
| C14 | C13 | C12 | N2 | 179.1° | 179.5° |
| C13 | C14 | C15 | C16 | 50.2° | 51.0° |
| C14 | C13 | C18 | C17 | 4.1° | 0.4° |
| C14 | C13 | C18 | C10 | 179.5° | 179.7° |
| C13 | C14 | C15 | H5 | 70.0° | 68.8° |
| C13 | C14 | C15 | H6 | 170.3° | 170.8° |
| C13 | C14 | H17 | H18 | 118.4° | 119.5° |
| C14 | C13 | C12 | H19 | 0.9° | 0.3° |
| C15 | C14 | C13 | C12 | 156.2° | 162.6° |
| C15 | C14 | C13 | C18 | 23.3° | 17.5° |
| C14 | C15 | C16 | H5 | 120.2° | 119.7° |
| C14 | C15 | C16 | H6 | 120.2° | 119.9° |
| C14 | C15 | C16 | C17 | 59.7° | 69.8° |
| C14 | C15 | H5 | H6 | 119.5° | 120.5° |
| C14 | C15 | C16 | H15 | 179.8° | 49.9° |
| C14 | C15 | C16 | H16 | 60.7° | 170.5° |
| C15 | C14 | H17 | H18 | 118.4° | 119.5° |
| C13 | C12 | N2 | H19 | 180.0° | 179.8° |
| C13 | C12 | N2 | C11 | 1.3° | 0.2° |
| C12 | C13 | C18 | C17 | 175.3° | 179.7° |
| C12 | C13 | C18 | C10 | 1.0° | 0.2° |
| C12 | C13 | C14 | H17 | 35.6° | 77.2° |
| C12 | C13 | C14 | H18 | 83.3° | 42.2° |
| N2 | C12 | C13 | C18 | 0.4° | 0.4° |
| C12 | N2 | C11 | C10 | 0.9° | 0.1° |
| C12 | N2 | C11 | H20 | 179.1° | 179.8° |
| C13 | C18 | C17 | C16 | 12.5° | 17.5° |
| C13 | C18 | C17 | C10 | 176.3° | 179.9° |
| C13 | C18 | C10 | C11 | 1.5° | 0.1° |
| C13 | C18 | C10 | N1 | 179.2° | 179.8° |
| C13 | C18 | C17 | H7 | 108.2° | 102.9° |
| C13 | C18 | C17 | H8 | 133.2° | 137.5° |
| C18 | C13 | C14 | H17 | 143.8° | 102.7° |
| C18 | C13 | C14 | H18 | 97.3° | 137.9° |
| C18 | C13 | C12 | H19 | 179.7° | 179.8° |
| C15 | C16 | C17 | H15 | 120.5° | 119.8° |
| C15 | C16 | C17 | H16 | 120.4° | 119.7° |
| C15 | C16 | C17 | C18 | 40.1° | 50.9° |
| C16 | C15 | H5 | H6 | 119.5° | 120.4° |
| C15 | C16 | C17 | H7 | 80.5° | 69.4° |
| C15 | C16 | C17 | H8 | 160.8° | 171.0° |
| C15 | C16 | H15 | H16 | 118.7° | 120.5° |
| C16 | C15 | C14 | H17 | 170.7° | 69.2° |
| C16 | C15 | C14 | H18 | 70.4° | 171.3° |
| C16 | C17 | C18 | H7 | 120.7° | 120.3° |
| C16 | C17 | C18 | H8 | 120.7° | 120.1° |
| C16 | C17 | C18 | C10 | 171.2° | 162.6° |
| C17 | C16 | C15 | H5 | 60.4° | 49.8° |
| C17 | C16 | C15 | H6 | 179.9° | 170.2° |
| C16 | C17 | H7 | H8 | 117.9° | 119.4° |
| C17 | C16 | H15 | H16 | 118.7° | 120.5° |
| N2 | C11 | C10 | C18 | 0.5° | 0.3° |
| N2 | C11 | C10 | H20 | 180.0° | 180.0° |
| N2 | C11 | C10 | N1 | 179.9° | 180.0° |
| C11 | N2 | C12 | H19 | 178.7° | 180.0° |
| C17 | C18 | C10 | C11 | 174.9° | 180.0° |
| C17 | C18 | C10 | N1 | 4.4° | 0.3° |
| C18 | C17 | H7 | H8 | 117.9° | 119.6° |
| C18 | C17 | C16 | H15 | 160.6° | 68.9° |
| C18 | C17 | C16 | H16 | 80.3° | 170.5° |
| C18 | C10 | C11 | N1 | 179.4° | 179.7° |
| C18 | C10 | N1 | C9 | 107.6° | 145.3° |
| C18 | C10 | N1 | H1 | 72.4° | 34.4° |
| C10 | C18 | C17 | H7 | 68.1° | 77.0° |
| C10 | C18 | C17 | H8 | 50.5° | 42.6° |
| C18 | C10 | C11 | H20 | 179.5° | 179.7° |
| C11 | C10 | N1 | C9 | 71.8° | 34.4° |
| C11 | C10 | N1 | H1 | 108.2° | 145.9° |
| C10 | N1 | C9 | H1 | 180.0° | 179.7° |
| C10 | N1 | C9 | C1 | 177.7° | 175.9° |
| C10 | N1 | C9 | O2 | 1.9° | 4.1° |
| N1 | C10 | C11 | H20 | 0.1° | 0.0° |
| N1 | C9 | C1 | C | 39.7° | 57.7° |
| N1 | C9 | C1 | O2 | 179.6° | 180.0° |
| N1 | C9 | C1 | C2 | 77.0° | 60.0° |
| N1 | C9 | C1 | C8 | 161.8° | 175.6° |
| C | C1 | C9 | C2 | 116.8° | 117.8° |
| C | C1 | C9 | C8 | 122.1° | 117.9° |
| C | C1 | C9 | O2 | 139.9° | 122.3° |
| C | C1 | C2 | C8 | 119.8° | 121.1° |
| C | C1 | C2 | N | 171.0° | 178.4° |
| C | C1 | C8 | C7 | 45.4° | 33.4° |
| C | C1 | C8 | C3 | 141.0° | 147.9° |
| C | C1 | C2 | H10 | 68.8° | 61.7° |
| C | C1 | C2 | H11 | 50.9° | 58.5° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| C1 | C | H12 | H14 | 120.0° | 119.9° |
| C1 | C | H13 | H14 | 120.0° | 120.0° |
| C9 | C1 | C2 | C8 | 121.8° | 121.1° |
| C9 | C1 | C2 | N | 70.5° | 63.8° |
| C9 | C1 | C8 | C7 | 78.1° | 84.4° |
| C9 | C1 | C8 | C3 | 95.5° | 94.3° |
| C1 | C9 | N1 | H1 | 2.2° | 3.8° |
| C9 | C1 | C2 | H10 | 49.6° | 56.1° |
| C9 | C1 | C2 | H11 | 169.4° | 176.3° |
| C9 | C1 | C | H12 | 180.0° | 63.5° |
| C9 | C1 | C | H13 | 60.0° | 176.4° |
| C9 | C1 | C | H14 | 60.0° | 56.4° |
| O2 | C9 | C1 | C2 | 103.3° | 120.0° |
| O2 | C9 | C1 | C8 | 17.8° | 4.4° |
| O2 | C9 | N1 | H1 | 178.1° | 176.2° |
| C1 | C2 | N | H10 | 120.1° | 120.0° |
| C1 | C2 | N | H11 | 120.1° | 119.9° |
| C1 | C2 | N | S | 72.9° | 65.6° |
| C2 | C1 | C8 | C7 | 165.1° | 154.4° |
| C2 | C1 | C8 | C3 | 21.3° | 26.8° |
| C1 | C2 | N | H9 | 47.6° | 114.5° |
| C1 | C2 | H10 | H11 | 119.6° | 120.1° |
| C2 | C1 | C | H12 | 66.0° | 178.7° |
| C2 | C1 | C | H13 | 54.0° | 58.6° |
| C2 | C1 | C | H14 | 174.0° | 61.4° |
| C8 | C1 | C2 | N | 51.3° | 57.3° |
| C1 | C8 | C7 | C3 | 174.0° | 178.8° |
| C1 | C8 | C7 | C6 | 171.0° | 177.7° |
| C1 | C8 | C3 | S | 9.1° | 2.7° |
| C1 | C8 | C3 | C4 | 171.8° | 177.0° |
| C1 | C8 | C7 | H4 | 9.0° | 2.2° |
| C8 | C1 | C2 | H10 | 171.4° | 177.2° |
| C8 | C1 | C2 | H11 | 68.8° | 62.6° |
| C8 | C1 | C | H12 | 55.6° | 54.3° |
| C8 | C1 | C | H13 | 175.6° | 65.7° |
| C8 | C1 | C | H14 | 64.4° | 174.3° |
| C2 | N | S | H9 | 120.5° | 179.9° |
| C2 | N | S | C3 | 53.7° | 39.2° |
| C2 | N | S | O1 | 61.2° | 73.9° |
| C2 | N | S | O | 169.1° | 152.3° |
| N | C2 | H10 | H11 | 119.6° | 120.1° |
| N | S | C3 | C8 | 22.4° | 7.6° |
| N | S | C3 | O1 | 114.0° | 113.0° |
| N | S | C3 | O | 114.4° | 113.2° |
| N | S | C3 | C4 | 158.5° | 172.2° |
| N | S | O1 | O | 123.3° | 124.2° |
| S | N | C2 | H10 | 167.0° | 174.4° |
| S | N | C2 | H11 | 47.2° | 54.3° |
| C8 | C7 | C6 | H4 | 180.0° | 180.0° |
| C8 | C7 | C6 | CL | 174.8° | 180.0° |
| C8 | C7 | C6 | C5 | 2.3° | 0.1° |
| C7 | C8 | C3 | S | 177.3° | 178.5° |
| C7 | C8 | C3 | C4 | 1.8° | 1.7° |
| C3 | C8 | C7 | C6 | 3.1° | 1.1° |
| C8 | C3 | S | C4 | 179.1° | 179.8° |
| C8 | C3 | S | O1 | 91.6° | 105.5° |
| C8 | C3 | S | O | 136.8° | 120.7° |
| C8 | C3 | C4 | C5 | 0.2° | 1.4° |
| C8 | C3 | C4 | H2 | 179.8° | 179.0° |
| C3 | C8 | C7 | H4 | 177.0° | 179.0° |
| C7 | C6 | CL | C5 | 177.2° | 179.9° |
| C7 | C6 | C5 | C4 | 0.2° | 0.3° |
| C7 | C6 | C5 | H3 | 179.8° | 179.6° |
| CL | C6 | C5 | C4 | 176.9° | 179.6° |
| CL | C6 | C5 | H3 | 3.1° | 0.5° |
| CL | C6 | C7 | H4 | 5.2° | 0.1° |
| C6 | C5 | C4 | C3 | 1.0° | 0.3° |
| C6 | C5 | C4 | H3 | 180.0° | 179.9° |
| C6 | C5 | C4 | H2 | 179.0° | 180.0° |
| C5 | C6 | C7 | H4 | 177.7° | 180.0° |
| C3 | S | O1 | O | 126.4° | 124.1° |
| S | C3 | C4 | C5 | 179.3° | 178.9° |
| S | C3 | C4 | H2 | 0.7° | 0.8° |
| C3 | S | N | H9 | 66.9° | 140.9° |
| C4 | C3 | S | O1 | 87.6° | 74.8° |
| C4 | C3 | S | O | 44.1° | 59.0° |
| C3 | C4 | C5 | H2 | 180.0° | 179.7° |
| C3 | C4 | C5 | H3 | 179.0° | 179.8° |
| O1 | S | N | H9 | 178.2° | 106.0° |
| O | S | N | H9 | 48.5° | 27.8° |
| H2 | C4 | C5 | H3 | 1.0° | 0.1° |
| H5 | C15 | C16 | H15 | 60.0° | 169.6° |
| H5 | C15 | C16 | H16 | 179.2° | 69.8° |
| H5 | C15 | C14 | H17 | 50.6° | 171.0° |
| H5 | C15 | C14 | H18 | 169.5° | 51.6° |
| H6 | C15 | C16 | H15 | 59.6° | 70.0° |
| H6 | C15 | C16 | H16 | 59.5° | 50.6° |
| H6 | C15 | C14 | H17 | 69.1° | 50.6° |
| H6 | C15 | C14 | H18 | 49.8° | 68.8° |
| H7 | C17 | C16 | H15 | 39.9° | 170.8° |
| H7 | C17 | C16 | H16 | 159.0° | 50.2° |
| H8 | C17 | C16 | H15 | 78.7° | 51.3° |
| H8 | C17 | C16 | H16 | 40.4° | 69.3° |
| H9 | N | C2 | H10 | 72.5° | 5.5° |
| H9 | N | C2 | H11 | 167.8° | 125.6° |
| H12 | C | H13 | H14 | 120.0° | 120.0° |
