PJT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C1 | C2 | doub | 1.32Å | 1.36Å | Aromatic |
| C1 | S | sing | 1.75Å | 1.73Å | Aromatic |
| C2 | C3 | sing | 1.45Å | 1.43Å | Aromatic |
| S | C4 | sing | 1.77Å | 1.74Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C9 | sing | 1.43Å | 1.46Å | |
| O1 | C9 | doub | 1.22Å | 1.22Å | |
| C4 | N | sing | 1.36Å | 1.36Å | |
| C9 | C8 | sing | 1.51Å | 1.53Å | |
| N | C5 | doub | 1.29Å | 1.32Å | |
| C8 | C5 | sing | 1.53Å | 1.51Å | |
| C8 | O | sing | 1.43Å | 1.43Å | |
| C8 | C7 | sing | 1.54Å | 1.53Å | |
| C5 | N1 | sing | 1.36Å | 1.38Å | |
| C7 | C6 | sing | 1.55Å | 1.52Å | |
| N1 | C6 | sing | 1.47Å | 1.48Å | |
| N1 | C10 | sing | 1.40Å | 1.43Å | |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | N2 | sing | 1.40Å | 1.37Å | |
| C16 | N2 | sing | 1.47Å | 1.47Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| N2 | C19 | sing | 1.47Å | 1.47Å | |
| C17 | O2 | sing | 1.43Å | 1.44Å | |
| C19 | C18 | sing | 1.53Å | 1.51Å | |
| O2 | C18 | sing | 1.43Å | 1.44Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| O | H13 | sing | 0.97Å | 0.95Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 128.9° | 124.4° |
| C | C1 | S | 120.2° | 124.4° |
| C1 | C | H10 | 109.5° | 109.4° |
| C1 | C | H11 | 109.4° | 109.4° |
| C1 | C | H12 | 109.5° | 109.5° |
| C2 | C1 | S | 110.8° | 111.3° |
| C1 | C2 | C3 | 114.2° | 114.8° |
| C1 | C2 | H1 | 122.9° | 122.6° |
| C1 | S | C4 | 92.0° | 92.3° |
| C2 | C3 | C4 | 111.7° | 112.4° |
| C2 | C3 | C9 | 131.5° | 128.0° |
| C3 | C2 | H1 | 122.9° | 122.6° |
| S | C4 | C3 | 111.2° | 109.2° |
| S | C4 | N | 121.3° | 128.2° |
| C4 | C3 | C9 | 116.7° | 119.6° |
| C3 | C4 | N | 127.5° | 122.6° |
| C3 | C9 | O1 | 123.3° | 121.7° |
| C3 | C9 | C8 | 115.2° | 116.7° |
| O1 | C9 | C8 | 121.3° | 121.7° |
| C4 | N | C5 | 115.3° | 124.6° |
| C9 | C8 | C5 | 109.2° | 115.8° |
| C9 | C8 | O | 110.4° | 109.9° |
| C9 | C8 | C7 | 120.4° | 109.6° |
| N | C5 | C8 | 126.0° | 117.8° |
| N | C5 | N1 | 127.6° | 136.6° |
| C5 | C8 | O | 96.8° | 110.1° |
| C5 | C8 | C7 | 104.2° | 101.2° |
| C8 | C5 | N1 | 106.2° | 105.6° |
| O | C8 | C7 | 112.9° | 110.0° |
| C8 | O | H13 | 109.5° | 114.0° |
| C8 | C7 | C6 | 103.1° | 100.7° |
| C8 | C7 | H4 | 111.0° | 111.2° |
| C8 | C7 | H5 | 111.0° | 111.2° |
| C5 | N1 | C6 | 112.9° | 109.7° |
| C5 | N1 | C10 | 127.5° | 125.1° |
| C7 | C6 | N1 | 103.8° | 106.1° |
| C7 | C6 | H2 | 110.8° | 110.1° |
| C7 | C6 | H3 | 110.9° | 110.2° |
| C6 | C7 | H4 | 111.0° | 111.2° |
| C6 | C7 | H5 | 111.0° | 111.1° |
| C6 | N1 | C10 | 119.6° | 125.2° |
| N1 | C6 | H2 | 110.9° | 110.1° |
| N1 | C6 | H3 | 110.9° | 110.2° |
| N1 | C10 | C11 | 120.0° | 120.0° |
| N1 | C10 | C15 | 120.6° | 120.0° |
| C10 | C11 | C12 | 120.3° | 120.0° |
| C11 | C10 | C15 | 119.4° | 120.0° |
| C10 | C11 | H6 | 119.9° | 120.0° |
| C11 | C12 | C13 | 120.5° | 120.0° |
| C12 | C11 | H6 | 119.9° | 120.0° |
| C11 | C12 | H7 | 119.8° | 120.0° |
| C10 | C15 | C14 | 120.3° | 120.0° |
| C10 | C15 | H9 | 119.8° | 120.0° |
| C12 | C13 | C14 | 119.3° | 120.0° |
| C12 | C13 | N2 | 120.5° | 120.0° |
| C13 | C12 | H7 | 119.8° | 120.0° |
| C15 | C14 | C13 | 120.3° | 120.0° |
| C15 | C14 | H8 | 119.8° | 120.0° |
| C14 | C15 | H9 | 119.9° | 120.0° |
| C14 | C13 | N2 | 120.2° | 120.0° |
| C13 | C14 | H8 | 119.9° | 120.1° |
| C13 | N2 | C16 | 119.2° | 111.0° |
| C13 | N2 | C19 | 116.3° | 111.0° |
| N2 | C16 | C17 | 109.6° | 109.2° |
| C16 | N2 | C19 | 113.5° | 110.8° |
| N2 | C16 | H14 | 109.4° | 109.5° |
| N2 | C16 | H15 | 109.4° | 109.5° |
| C16 | C17 | O2 | 111.7° | 109.3° |
| C17 | C16 | H14 | 109.4° | 109.5° |
| C17 | C16 | H15 | 109.4° | 109.5° |
| C16 | C17 | H16 | 108.9° | 109.5° |
| C16 | C17 | H17 | 108.9° | 109.5° |
| N2 | C19 | C18 | 109.3° | 109.2° |
| N2 | C19 | H20 | 109.5° | 109.5° |
| N2 | C19 | H21 | 109.5° | 109.5° |
| C17 | O2 | C18 | 111.8° | 113.8° |
| O2 | C17 | H16 | 108.9° | 109.5° |
| O2 | C17 | H17 | 108.9° | 109.5° |
| C19 | C18 | O2 | 111.6° | 109.2° |
| C19 | C18 | H18 | 108.9° | 109.5° |
| C19 | C18 | H19 | 108.9° | 109.5° |
| C18 | C19 | H20 | 109.5° | 109.5° |
| C18 | C19 | H21 | 109.5° | 109.5° |
| O2 | C18 | H18 | 108.9° | 109.5° |
| O2 | C18 | H19 | 108.9° | 109.5° |
| H2 | C6 | H3 | 109.5° | 110.1° |
| H4 | C7 | H5 | 109.5° | 111.0° |
| H10 | C | H11 | 109.5° | 109.5° |
| H10 | C | H12 | 109.5° | 109.5° |
| H11 | C | H12 | 109.5° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.6° |
| H16 | C17 | H17 | 109.5° | 109.6° |
| H18 | C18 | H19 | 109.5° | 109.5° |
| H20 | C19 | H21 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | S | 176.2° | 179.8° |
| C | C1 | C2 | C3 | 175.4° | 180.0° |
| C | C1 | S | C4 | 175.2° | 179.0° |
| C | C1 | C2 | H1 | 4.6° | 0.1° |
| C1 | C | H10 | H11 | 120.0° | 119.9° |
| C1 | C | H10 | H12 | 120.0° | 120.0° |
| C1 | C | H11 | H12 | 120.0° | 120.1° |
| C1 | C2 | C3 | H1 | 180.0° | 179.9° |
| C2 | C1 | S | C4 | 1.3° | 0.8° |
| C1 | C2 | C3 | C4 | 0.4° | 1.5° |
| C1 | C2 | C3 | C9 | 175.9° | 177.4° |
| C2 | C1 | C | H10 | 175.9° | 90.1° |
| C2 | C1 | C | H11 | 64.1° | 150.0° |
| C2 | C1 | C | H12 | 55.9° | 29.9° |
| S | C1 | C2 | C3 | 0.8° | 0.2° |
| C1 | S | C4 | C3 | 1.6° | 1.6° |
| C1 | S | C4 | N | 178.2° | 177.8° |
| S | C1 | C2 | H1 | 179.2° | 179.7° |
| S | C1 | C | H10 | 0.0° | 89.7° |
| S | C1 | C | H11 | 120.0° | 30.2° |
| S | C1 | C | H12 | 120.0° | 150.3° |
| C2 | C3 | C4 | S | 1.4° | 2.0° |
| C2 | C3 | C4 | C9 | 176.9° | 179.1° |
| C2 | C3 | C9 | O1 | 24.9° | 6.0° |
| C2 | C3 | C4 | N | 177.8° | 177.5° |
| C2 | C3 | C9 | C8 | 152.0° | 174.1° |
| S | C4 | C3 | N | 176.4° | 179.5° |
| S | C4 | C3 | C9 | 175.5° | 177.0° |
| S | C4 | N | C5 | 164.8° | 178.3° |
| C4 | C3 | C9 | O1 | 158.9° | 175.1° |
| C4 | C3 | C9 | C8 | 24.2° | 4.8° |
| C3 | C4 | N | C5 | 11.3° | 1.1° |
| C4 | C3 | C2 | H1 | 179.6° | 178.4° |
| C3 | C9 | O1 | C8 | 176.8° | 179.9° |
| C9 | C3 | C4 | N | 0.9° | 3.5° |
| C3 | C9 | C8 | C5 | 35.5° | 15.8° |
| C3 | C9 | C8 | O | 69.8° | 109.7° |
| C3 | C9 | C8 | C7 | 155.8° | 129.4° |
| C9 | C3 | C2 | H1 | 4.1° | 2.7° |
| O1 | C9 | C8 | C5 | 147.5° | 164.1° |
| O1 | C9 | C8 | O | 107.3° | 70.4° |
| O1 | C9 | C8 | C7 | 27.2° | 50.5° |
| C4 | N | C5 | C8 | 5.4° | 13.2° |
| C4 | N | C5 | N1 | 178.8° | 166.6° |
| C9 | C8 | C5 | N | 28.0° | 20.2° |
| C9 | C8 | C5 | O | 114.4° | 125.4° |
| C9 | C8 | C5 | C7 | 129.8° | 118.4° |
| C9 | C8 | O | C7 | 138.0° | 120.7° |
| C9 | C8 | C5 | N1 | 155.5° | 159.7° |
| C9 | C8 | C7 | C6 | 154.0° | 158.3° |
| C9 | C8 | C7 | H4 | 35.1° | 83.8° |
| C9 | C8 | C7 | H5 | 87.0° | 40.5° |
| C9 | C8 | O | H13 | 180.0° | 67.3° |
| N | C5 | C8 | N1 | 176.5° | 179.9° |
| N | C5 | C8 | O | 86.4° | 105.2° |
| N | C5 | C8 | C7 | 157.9° | 138.6° |
| N | C5 | N1 | C6 | 173.9° | 150.5° |
| N | C5 | N1 | C10 | 7.1° | 29.5° |
| C5 | C8 | O | C7 | 108.6° | 110.6° |
| C5 | C8 | C7 | C6 | 31.3° | 35.6° |
| C8 | C5 | N1 | C6 | 9.6° | 29.3° |
| C8 | C5 | N1 | C10 | 169.3° | 150.7° |
| C5 | C8 | C7 | H4 | 87.7° | 153.4° |
| C5 | C8 | C7 | H5 | 150.2° | 82.3° |
| C5 | C8 | O | H13 | 66.6° | 61.4° |
| O | C8 | C5 | N1 | 90.2° | 74.9° |
| O | C8 | C7 | C6 | 72.6° | 80.8° |
| O | C8 | C7 | H4 | 168.5° | 37.1° |
| O | C8 | C7 | H5 | 46.4° | 161.4° |
| C7 | C8 | C5 | N1 | 25.6° | 41.3° |
| C8 | C7 | C6 | H4 | 119.0° | 117.9° |
| C8 | C7 | C6 | H5 | 119.0° | 117.9° |
| C8 | C7 | C6 | N1 | 25.4° | 20.1° |
| C8 | C7 | C6 | H2 | 144.5° | 139.2° |
| C8 | C7 | C6 | H3 | 93.7° | 99.2° |
| C8 | C7 | H4 | H5 | 123.0° | 124.4° |
| C7 | C8 | O | H13 | 41.9° | 172.0° |
| C5 | N1 | C6 | C7 | 10.5° | 5.4° |
| C5 | N1 | C6 | C10 | 179.0° | 180.0° |
| C5 | N1 | C10 | C11 | 29.1° | 0.2° |
| C5 | N1 | C10 | C15 | 154.0° | 180.0° |
| C5 | N1 | C6 | H2 | 129.5° | 113.7° |
| C5 | N1 | C6 | H3 | 108.6° | 124.6° |
| C7 | C6 | N1 | H2 | 119.1° | 119.1° |
| C7 | C6 | N1 | H3 | 119.1° | 119.2° |
| C7 | C6 | N1 | C10 | 170.5° | 174.6° |
| C7 | C6 | H2 | H3 | 122.6° | 121.7° |
| C6 | C7 | H4 | H5 | 122.9° | 124.3° |
| C6 | N1 | C10 | C11 | 152.0° | 179.8° |
| C6 | N1 | C10 | C15 | 24.9° | 0.0° |
| N1 | C6 | H2 | H3 | 122.6° | 121.7° |
| N1 | C6 | C7 | H4 | 93.6° | 138.0° |
| N1 | C6 | C7 | H5 | 144.4° | 97.8° |
| N1 | C10 | C11 | C15 | 176.9° | 179.7° |
| N1 | C10 | C11 | C12 | 175.3° | 179.7° |
| N1 | C10 | C15 | C14 | 174.6° | 179.7° |
| C10 | N1 | C6 | H2 | 51.4° | 66.3° |
| C10 | N1 | C6 | H3 | 70.4° | 55.4° |
| N1 | C10 | C11 | H6 | 4.7° | 0.3° |
| N1 | C10 | C15 | H9 | 5.4° | 0.3° |
| C10 | C11 | C12 | H6 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.6° | 0.0° |
| C11 | C10 | C15 | C14 | 2.3° | 0.0° |
| C10 | C11 | C12 | H7 | 179.4° | 180.0° |
| C11 | C10 | C15 | H9 | 177.7° | 180.0° |
| C12 | C11 | C10 | C15 | 1.6° | 0.0° |
| C11 | C12 | C13 | H7 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 2.2° | 0.0° |
| C11 | C12 | C13 | N2 | 175.2° | 180.0° |
| C10 | C15 | C14 | H9 | 180.0° | 180.0° |
| C10 | C15 | C14 | C13 | 0.7° | 0.0° |
| C15 | C10 | C11 | H6 | 178.4° | 180.0° |
| C10 | C15 | C14 | H8 | 179.3° | 180.0° |
| C12 | C13 | C14 | C15 | 1.5° | 0.0° |
| C12 | C13 | C14 | N2 | 177.4° | 180.0° |
| C12 | C13 | N2 | C16 | 18.4° | 56.4° |
| C12 | C13 | N2 | C19 | 123.4° | 180.0° |
| C13 | C12 | C11 | H6 | 179.4° | 180.0° |
| C12 | C13 | C14 | H8 | 178.5° | 180.0° |
| C15 | C14 | C13 | H8 | 180.0° | 180.0° |
| C15 | C14 | C13 | N2 | 175.9° | 180.0° |
| C14 | C13 | N2 | C16 | 164.2° | 123.6° |
| C14 | C13 | N2 | C19 | 53.9° | 0.0° |
| C14 | C13 | C12 | H7 | 177.8° | 180.0° |
| C13 | C14 | C15 | H9 | 179.3° | 180.0° |
| C13 | N2 | C16 | C19 | 142.9° | 123.8° |
| C13 | N2 | C16 | C17 | 163.6° | 177.6° |
| C13 | N2 | C19 | C18 | 161.9° | 177.6° |
| N2 | C13 | C12 | H7 | 4.8° | 0.0° |
| N2 | C13 | C14 | H8 | 4.1° | 0.0° |
| C13 | N2 | C16 | H14 | 43.6° | 57.7° |
| C13 | N2 | C16 | H15 | 76.4° | 62.5° |
| C13 | N2 | C19 | H20 | 78.1° | 62.5° |
| C13 | N2 | C19 | H21 | 42.0° | 57.7° |
| N2 | C16 | C17 | H14 | 120.0° | 119.9° |
| N2 | C16 | C17 | H15 | 120.0° | 119.9° |
| N2 | C16 | C17 | O2 | 53.9° | 56.9° |
| C16 | N2 | C19 | C18 | 54.1° | 58.6° |
| N2 | C16 | H14 | H15 | 119.9° | 120.1° |
| N2 | C16 | C17 | H16 | 66.4° | 176.8° |
| N2 | C16 | C17 | H17 | 174.3° | 63.1° |
| C16 | N2 | C19 | H20 | 65.9° | 61.3° |
| C16 | N2 | C19 | H21 | 174.0° | 178.5° |
| C17 | C16 | N2 | C19 | 53.5° | 58.6° |
| C16 | C17 | O2 | H16 | 120.3° | 119.9° |
| C16 | C17 | O2 | H17 | 120.3° | 119.9° |
| C16 | C17 | O2 | C18 | 57.3° | 58.7° |
| C17 | C16 | H14 | H15 | 119.9° | 120.1° |
| C16 | C17 | H16 | H17 | 119.0° | 120.1° |
| N2 | C19 | C18 | H20 | 120.0° | 120.0° |
| N2 | C19 | C18 | H21 | 120.0° | 119.9° |
| N2 | C19 | C18 | O2 | 55.1° | 56.8° |
| C19 | N2 | C16 | H14 | 173.6° | 178.5° |
| C19 | N2 | C16 | H15 | 66.5° | 61.3° |
| N2 | C19 | C18 | H18 | 175.4° | 63.1° |
| N2 | C19 | C18 | H19 | 65.2° | 176.8° |
| N2 | C19 | H20 | H21 | 120.1° | 120.2° |
| C17 | O2 | C18 | C19 | 58.0° | 58.7° |
| O2 | C17 | C16 | H14 | 174.0° | 176.7° |
| O2 | C17 | C16 | H15 | 66.1° | 63.1° |
| O2 | C17 | H16 | H17 | 119.0° | 120.1° |
| C17 | O2 | C18 | H18 | 178.3° | 61.3° |
| C17 | O2 | C18 | H19 | 62.4° | 178.6° |
| C19 | C18 | O2 | H18 | 120.3° | 119.9° |
| C19 | C18 | O2 | H19 | 120.3° | 119.9° |
| C19 | C18 | H18 | H19 | 119.0° | 120.1° |
| C18 | C19 | H20 | H21 | 120.1° | 120.1° |
| C18 | O2 | C17 | H16 | 63.1° | 178.6° |
| C18 | O2 | C17 | H17 | 177.6° | 61.2° |
| O2 | C18 | H18 | H19 | 119.0° | 120.1° |
| O2 | C18 | C19 | H20 | 64.8° | 63.1° |
| O2 | C18 | C19 | H21 | 175.1° | 176.8° |
| H2 | C6 | C7 | H4 | 25.5° | 102.9° |
| H2 | C6 | C7 | H5 | 96.5° | 21.3° |
| H3 | C6 | C7 | H4 | 147.3° | 18.7° |
| H3 | C6 | C7 | H5 | 25.3° | 143.0° |
| H6 | C11 | C12 | H7 | 0.6° | 0.0° |
| H8 | C14 | C15 | H9 | 0.7° | 0.0° |
| H10 | C | H11 | H12 | 120.0° | 120.0° |
| H14 | C16 | C17 | H16 | 53.6° | 63.3° |
| H14 | C16 | C17 | H17 | 65.7° | 56.8° |
| H15 | C16 | C17 | H16 | 173.6° | 56.9° |
| H15 | C16 | C17 | H17 | 54.2° | 177.0° |
| H18 | C18 | C19 | H20 | 55.5° | 177.0° |
| H18 | C18 | C19 | H21 | 64.6° | 56.8° |
| H19 | C18 | C19 | H20 | 174.9° | 56.8° |
| H19 | C18 | C19 | H21 | 54.8° | 63.3° |
