TJ7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | doub | 1.33Å | 1.41Å | Aromatic |
| C12 | S1 | sing | 1.76Å | 1.72Å | Aromatic |
| O | C2 | doub | 1.21Å | 1.32Å | |
| C13 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C3 | sing | 1.53Å | 1.52Å | |
| S1 | C11 | sing | 1.76Å | 1.73Å | Aromatic |
| C2 | O1 | sing | 1.34Å | 1.19Å | |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C10 | C11 | doub | 1.33Å | 1.39Å | Aromatic |
| C10 | C8 | sing | 1.51Å | 1.50Å | |
| C3 | C1 | sing | 1.54Å | 1.54Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C3 | S | sing | 1.84Å | 1.76Å | |
| C1 | N | sing | 1.47Å | 1.48Å | |
| O4 | C9 | doub | 1.21Å | 1.20Å | |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C8 | C7 | sing | 1.51Å | 1.53Å | |
| C9 | O3 | sing | 1.34Å | 1.34Å | |
| S | C | sing | 1.84Å | 1.78Å | |
| N1 | C7 | sing | 1.35Å | 1.30Å | |
| N1 | C6 | sing | 1.46Å | 1.43Å | |
| C7 | O2 | doub | 1.21Å | 1.24Å | |
| N | C | sing | 1.49Å | 1.46Å | |
| O7 | C15 | doub | 1.21Å | 1.21Å | |
| C | C6 | sing | 1.53Å | 1.52Å | |
| C6 | C15 | sing | 1.51Å | 1.52Å | |
| C6 | O5 | sing | 1.43Å | 1.41Å | |
| O5 | C14 | sing | 1.43Å | 1.43Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| O1 | H13 | sing | 0.97Å | 0.95Å | |
| N | H14 | sing | 1.01Å | 1.00Å | |
| N1 | H16 | sing | 0.97Å | 1.00Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| O3 | H18 | sing | 0.97Å | 0.95Å | |
| C13 | H19 | sing | 1.08Å | 1.08Å | |
| C12 | H20 | sing | 1.08Å | 1.08Å | |
| C11 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | S1 | 109.4° | 109.6° |
| C12 | C13 | C10 | 111.3° | 115.0° |
| C12 | C13 | H19 | 124.3° | 122.5° |
| C13 | C12 | H20 | 125.3° | 125.2° |
| C12 | S1 | C11 | 95.5° | 91.0° |
| S1 | C12 | H20 | 125.3° | 125.2° |
| O | C2 | O1 | 119.7° | 120.0° |
| O | C2 | C1 | 117.8° | 120.0° |
| C13 | C10 | C11 | 116.6° | 114.9° |
| C13 | C10 | C8 | 121.5° | 122.6° |
| C10 | C13 | H19 | 124.4° | 122.6° |
| C5 | C3 | C1 | 110.5° | 110.6° |
| C5 | C3 | C4 | 112.5° | 110.5° |
| C5 | C3 | S | 110.5° | 110.7° |
| C3 | C5 | H9 | 109.5° | 109.5° |
| C3 | C5 | H10 | 109.4° | 109.4° |
| C3 | C5 | H11 | 109.5° | 109.5° |
| S1 | C11 | C10 | 107.2° | 109.6° |
| S1 | C11 | H21 | 126.4° | 125.2° |
| O1 | C2 | C1 | 122.5° | 120.0° |
| C2 | O1 | H13 | 109.5° | 117.0° |
| C2 | C1 | C3 | 113.7° | 108.9° |
| C2 | C1 | N | 111.9° | 108.8° |
| C2 | C1 | H12 | 107.9° | 108.7° |
| C11 | C10 | C8 | 121.9° | 122.5° |
| C10 | C11 | H21 | 126.4° | 125.2° |
| C10 | C8 | C9 | 110.3° | 109.5° |
| C10 | C8 | C7 | 114.0° | 109.4° |
| C10 | C8 | H17 | 107.7° | 109.4° |
| C1 | C3 | C4 | 111.9° | 110.6° |
| C1 | C3 | S | 103.7° | 103.5° |
| C3 | C1 | N | 107.4° | 112.9° |
| C3 | C1 | H12 | 107.5° | 108.9° |
| C4 | C3 | S | 107.4° | 110.7° |
| C3 | C4 | H6 | 109.5° | 109.4° |
| C3 | C4 | H7 | 109.5° | 109.5° |
| C3 | C4 | H8 | 109.5° | 109.5° |
| C3 | S | C | 95.1° | 94.9° |
| C1 | N | C | 108.8° | 110.9° |
| N | C1 | H12 | 108.2° | 108.7° |
| C1 | N | H14 | 109.6° | 111.0° |
| O4 | C9 | C8 | 118.3° | 120.0° |
| O4 | C9 | O3 | 121.2° | 120.0° |
| C9 | C8 | C7 | 109.6° | 109.5° |
| C8 | C9 | O3 | 120.5° | 120.0° |
| C9 | C8 | H17 | 107.7° | 109.5° |
| C8 | C7 | N1 | 117.4° | 120.0° |
| C8 | C7 | O2 | 121.7° | 120.0° |
| C7 | C8 | H17 | 107.3° | 109.5° |
| C9 | O3 | H18 | 109.5° | 117.0° |
| S | C | N | 108.5° | 100.9° |
| S | C | C6 | 115.5° | 111.2° |
| S | C | H5 | 105.3° | 111.2° |
| C7 | N1 | C6 | 121.3° | 120.0° |
| N1 | C7 | O2 | 120.9° | 120.0° |
| C7 | N1 | H16 | 119.3° | 120.0° |
| N1 | C6 | C | 112.4° | 109.5° |
| N1 | C6 | C15 | 110.5° | 109.5° |
| N1 | C6 | O5 | 108.3° | 109.5° |
| C6 | N1 | H16 | 119.3° | 120.0° |
| N | C | C6 | 110.4° | 111.2° |
| N | C | H5 | 108.8° | 111.1° |
| C | N | H14 | 109.6° | 111.1° |
| O7 | C15 | C6 | 124.5° | 120.0° |
| O7 | C15 | H1 | 117.7° | 120.0° |
| C | C6 | C15 | 110.8° | 109.5° |
| C | C6 | O5 | 106.5° | 109.5° |
| C6 | C | H5 | 108.0° | 111.0° |
| C15 | C6 | O5 | 108.2° | 109.4° |
| C6 | C15 | H1 | 117.7° | 120.0° |
| C6 | O5 | C14 | 120.1° | 114.0° |
| O5 | C14 | H2 | 109.5° | 109.5° |
| O5 | C14 | H3 | 109.5° | 109.5° |
| O5 | C14 | H4 | 109.5° | 109.5° |
| H2 | C14 | H3 | 109.5° | 109.5° |
| H2 | C14 | H4 | 109.5° | 109.4° |
| H3 | C14 | H4 | 109.5° | 109.5° |
| H6 | C4 | H7 | 109.5° | 109.5° |
| H6 | C4 | H8 | 109.5° | 109.5° |
| H7 | C4 | H8 | 109.5° | 109.4° |
| H9 | C5 | H10 | 109.5° | 109.5° |
| H9 | C5 | H11 | 109.4° | 109.5° |
| H10 | C5 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | S1 | H20 | 180.0° | 180.0° |
| C12 | C13 | C10 | H19 | 180.0° | 179.9° |
| C13 | C12 | S1 | C11 | 0.8° | 0.0° |
| C12 | C13 | C10 | C11 | 0.4° | 0.1° |
| C12 | C13 | C10 | C8 | 179.7° | 179.8° |
| S1 | C12 | C13 | C10 | 0.4° | 0.0° |
| C12 | S1 | C11 | C10 | 1.0° | 0.0° |
| S1 | C12 | C13 | H19 | 179.6° | 180.0° |
| C12 | S1 | C11 | H21 | 178.9° | 179.8° |
| O | C2 | O1 | C1 | 177.9° | 179.9° |
| O | C2 | C1 | C3 | 82.3° | 99.9° |
| O | C2 | C1 | N | 155.7° | 23.4° |
| O | C2 | C1 | H12 | 36.8° | 141.6° |
| O | C2 | O1 | H13 | 0.0° | 0.1° |
| C13 | C10 | C11 | S1 | 1.0° | 0.1° |
| C13 | C10 | C11 | C8 | 179.2° | 179.7° |
| C13 | C10 | C8 | C9 | 133.7° | 120.3° |
| C13 | C10 | C8 | C7 | 102.5° | 119.7° |
| C13 | C10 | C8 | H17 | 16.4° | 0.2° |
| C10 | C13 | C12 | H20 | 179.6° | 180.0° |
| C13 | C10 | C11 | H21 | 179.0° | 179.8° |
| C5 | C3 | C1 | C2 | 76.9° | 124.3° |
| C5 | C3 | C1 | C4 | 126.2° | 122.8° |
| C5 | C3 | C1 | S | 118.4° | 118.6° |
| C5 | C3 | C4 | S | 121.8° | 123.0° |
| C5 | C3 | C1 | N | 158.7° | 114.8° |
| C5 | C3 | S | C | 141.9° | 136.9° |
| C5 | C3 | C4 | H6 | 180.0° | 177.1° |
| C5 | C3 | C4 | H7 | 60.0° | 57.1° |
| C5 | C3 | C4 | H8 | 60.0° | 62.8° |
| C3 | C5 | H9 | H10 | 120.0° | 119.9° |
| C3 | C5 | H9 | H11 | 120.0° | 120.0° |
| C3 | C5 | H10 | H11 | 120.0° | 120.0° |
| C5 | C3 | C1 | H12 | 42.5° | 6.0° |
| S1 | C11 | C10 | H21 | 180.0° | 179.9° |
| S1 | C11 | C10 | C8 | 179.8° | 179.8° |
| C11 | S1 | C12 | H20 | 179.2° | 180.0° |
| O1 | C2 | C1 | C3 | 95.6° | 80.0° |
| O1 | C2 | C1 | N | 26.3° | 156.7° |
| O1 | C2 | C1 | H12 | 145.3° | 38.4° |
| C2 | C1 | C3 | N | 124.4° | 120.9° |
| C2 | C1 | C3 | H12 | 119.3° | 118.3° |
| C2 | C1 | C3 | C4 | 49.3° | 1.5° |
| C2 | C1 | C3 | S | 164.8° | 117.0° |
| C2 | C1 | N | H12 | 118.8° | 118.2° |
| C2 | C1 | N | C | 166.8° | 89.2° |
| C1 | C2 | O1 | H13 | 177.9° | 180.0° |
| C2 | C1 | N | H14 | 46.9° | 34.8° |
| C11 | C10 | C8 | C9 | 45.5° | 60.0° |
| C11 | C10 | C8 | C7 | 78.3° | 59.9° |
| C11 | C10 | C8 | H17 | 162.8° | 179.9° |
| C11 | C10 | C13 | H19 | 179.6° | 180.0° |
| C10 | C8 | C9 | O4 | 87.0° | 120.0° |
| C10 | C8 | C9 | C7 | 126.3° | 120.0° |
| C10 | C8 | C9 | H17 | 117.2° | 120.0° |
| C10 | C8 | C7 | H17 | 119.1° | 120.0° |
| C10 | C8 | C9 | O3 | 93.3° | 60.0° |
| C10 | C8 | C7 | N1 | 9.9° | 180.0° |
| C10 | C8 | C7 | O2 | 167.4° | 0.0° |
| C8 | C10 | C13 | H19 | 0.3° | 0.3° |
| C8 | C10 | C11 | H21 | 0.3° | 0.1° |
| C1 | C3 | C4 | S | 113.1° | 114.1° |
| C3 | C1 | N | H12 | 115.8° | 120.9° |
| C1 | C3 | S | C | 23.6° | 18.3° |
| C3 | C1 | N | C | 41.3° | 31.8° |
| C1 | C3 | C4 | H6 | 54.9° | 60.1° |
| C1 | C3 | C4 | H7 | 175.0° | 180.0° |
| C1 | C3 | C4 | H8 | 65.1° | 60.0° |
| C1 | C3 | C5 | H9 | 180.0° | 60.0° |
| C1 | C3 | C5 | H10 | 60.0° | 180.0° |
| C1 | C3 | C5 | H11 | 60.0° | 60.1° |
| C3 | C1 | N | H14 | 78.6° | 155.8° |
| C4 | C3 | C1 | N | 75.1° | 122.4° |
| C4 | C3 | S | C | 95.0° | 100.2° |
| C3 | C4 | H6 | H7 | 120.0° | 120.0° |
| C3 | C4 | H6 | H8 | 120.0° | 120.0° |
| C3 | C4 | H7 | H8 | 120.0° | 120.0° |
| C4 | C3 | C5 | H9 | 54.2° | 62.8° |
| C4 | C3 | C5 | H10 | 174.2° | 57.1° |
| C4 | C3 | C5 | H11 | 65.8° | 177.1° |
| C4 | C3 | C1 | H12 | 168.6° | 116.8° |
| S | C3 | C1 | N | 40.3° | 3.8° |
| C3 | S | C | N | 1.4° | 34.6° |
| C3 | S | C | C6 | 125.9° | 152.6° |
| C3 | S | C | H5 | 115.0° | 83.3° |
| S | C3 | C4 | H6 | 58.2° | 54.1° |
| S | C3 | C4 | H7 | 61.8° | 65.9° |
| S | C3 | C4 | H8 | 178.2° | 174.1° |
| S | C3 | C5 | H9 | 65.9° | 174.2° |
| S | C3 | C5 | H10 | 54.1° | 65.9° |
| S | C3 | C5 | H11 | 174.1° | 54.1° |
| S | C3 | C1 | H12 | 75.9° | 124.7° |
| C1 | N | C | S | 22.9° | 42.4° |
| C1 | N | C | H14 | 119.9° | 124.0° |
| C1 | N | C | C6 | 104.6° | 160.4° |
| C1 | N | C | H5 | 137.0° | 75.6° |
| O4 | C9 | C8 | O3 | 179.7° | 180.0° |
| O4 | C9 | C8 | C7 | 146.7° | 0.0° |
| O4 | C9 | C8 | H17 | 30.2° | 120.0° |
| O4 | C9 | O3 | H18 | 0.0° | 0.0° |
| C9 | C8 | C7 | H17 | 116.7° | 120.1° |
| C9 | C8 | C7 | N1 | 134.1° | 60.1° |
| C9 | C8 | C7 | O2 | 43.2° | 120.0° |
| C8 | C9 | O3 | H18 | 179.7° | 180.0° |
| C7 | C8 | C9 | O3 | 33.0° | 180.0° |
| C8 | C7 | N1 | O2 | 177.3° | 180.0° |
| C8 | C7 | N1 | C6 | 172.8° | 174.7° |
| C8 | C7 | N1 | H16 | 7.2° | 5.3° |
| O3 | C9 | C8 | H17 | 149.4° | 60.0° |
| S | C | C6 | N1 | 33.0° | 61.0° |
| S | C | N | C6 | 127.5° | 118.0° |
| S | C | N | H5 | 114.1° | 118.0° |
| S | C | C6 | H5 | 117.6° | 124.3° |
| S | C | C6 | C15 | 157.2° | 59.0° |
| S | C | C6 | O5 | 85.3° | 179.0° |
| S | C | N | H14 | 97.0° | 166.4° |
| C7 | N1 | C6 | H16 | 180.0° | 180.0° |
| C7 | N1 | C6 | C | 178.0° | 168.3° |
| C7 | N1 | C6 | C15 | 53.8° | 71.7° |
| C7 | N1 | C6 | O5 | 64.6° | 48.2° |
| N1 | C7 | C8 | H17 | 109.2° | 60.0° |
| C6 | N1 | C7 | O2 | 4.5° | 5.3° |
| N1 | C6 | C | N | 90.5° | 172.6° |
| N1 | C6 | C15 | O7 | 32.7° | 120.1° |
| N1 | C6 | C | C15 | 124.1° | 120.0° |
| N1 | C6 | C | O5 | 118.4° | 120.0° |
| N1 | C6 | C15 | O5 | 118.4° | 120.0° |
| N1 | C6 | O5 | C14 | 63.3° | 60.0° |
| N1 | C6 | C15 | H1 | 147.3° | 60.3° |
| N1 | C6 | C | H5 | 150.6° | 63.3° |
| O2 | C7 | N1 | H16 | 175.5° | 174.7° |
| O2 | C7 | C8 | H17 | 73.5° | 120.0° |
| N | C | C6 | H5 | 118.9° | 124.1° |
| N | C | C6 | C15 | 33.6° | 52.6° |
| N | C | C6 | O5 | 151.1° | 67.4° |
| C | N | C1 | H12 | 74.4° | 152.7° |
| O7 | C15 | C6 | C | 92.4° | 0.0° |
| O7 | C15 | C6 | H1 | 180.0° | 179.6° |
| O7 | C15 | C6 | O5 | 151.1° | 120.0° |
| C | C6 | C15 | O5 | 116.4° | 120.0° |
| C | C6 | O5 | C14 | 57.8° | 60.0° |
| C | C6 | C15 | H1 | 87.5° | 179.7° |
| C6 | C | N | H14 | 135.5° | 75.7° |
| C | C6 | N1 | H16 | 1.9° | 11.8° |
| C15 | C6 | O5 | C14 | 176.9° | 180.0° |
| C15 | C6 | C | H5 | 85.2° | 176.7° |
| C15 | C6 | N1 | H16 | 126.2° | 108.2° |
| O5 | C6 | C15 | H1 | 28.9° | 59.7° |
| C6 | O5 | C14 | H2 | 180.0° | 60.0° |
| C6 | O5 | C14 | H3 | 60.0° | 180.0° |
| C6 | O5 | C14 | H4 | 60.0° | 60.0° |
| O5 | C6 | C | H5 | 32.3° | 56.8° |
| O5 | C6 | N1 | H16 | 115.4° | 131.8° |
| O5 | C14 | H2 | H3 | 120.0° | 120.1° |
| O5 | C14 | H2 | H4 | 120.0° | 120.0° |
| O5 | C14 | H3 | H4 | 120.0° | 120.0° |
| H2 | C14 | H3 | H4 | 120.0° | 120.0° |
| H5 | C | N | H14 | 17.1° | 48.4° |
| H6 | C4 | H7 | H8 | 120.0° | 120.0° |
| H9 | C5 | H10 | H11 | 120.0° | 120.1° |
| H12 | C1 | N | H14 | 165.7° | 83.3° |
| H19 | C13 | C12 | H20 | 0.4° | 0.1° |
