J3T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C7 | doub | 1.21Å | 1.44Å | |
| C7 | C6 | sing | 1.51Å | 1.65Å | |
| C7 | O3 | sing | 1.34Å | 1.52Å | |
| O1 | C6 | sing | 1.43Å | 1.38Å | |
| C6 | O | sing | 1.43Å | 1.47Å | |
| O3 | B | sing | 1.41Å | 1.48Å | |
| B | O | sing | 1.42Å | 1.48Å | |
| B | C5 | sing | 1.57Å | 1.58Å | |
| C5 | C4 | doub | 1.39Å | 1.37Å | Aromatic |
| C5 | C8 | sing | 1.39Å | 1.46Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.43Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.21Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.47Å | Aromatic |
| C9 | C2 | sing | 1.38Å | 1.24Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.44Å | |
| C1 | S | sing | 1.81Å | 1.86Å | |
| S | C | sing | 1.76Å | 1.77Å | |
| N | C | doub | 1.30Å | 1.34Å | |
| C | N1 | sing | 1.37Å | 1.29Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| O1 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C7 | C6 | 127.1° | 126.2° |
| O2 | C7 | O3 | 121.7° | 126.2° |
| C6 | C7 | O3 | 105.1° | 107.7° |
| C7 | C6 | O1 | 113.0° | 110.2° |
| C7 | C6 | O | 102.6° | 106.0° |
| C7 | C6 | H3 | 110.7° | 110.2° |
| C7 | O3 | B | 107.9° | 110.2° |
| O1 | C6 | O | 101.1° | 110.1° |
| O1 | C6 | H3 | 114.9° | 110.1° |
| C6 | O1 | H11 | 109.5° | 114.0° |
| C6 | O | B | 113.1° | 106.8° |
| O | C6 | H3 | 113.5° | 110.2° |
| O3 | B | O | 106.4° | 109.4° |
| O3 | B | C5 | 121.1° | 125.3° |
| O | B | C5 | 117.0° | 125.3° |
| B | C5 | C4 | 117.4° | 120.1° |
| B | C5 | C8 | 119.2° | 120.1° |
| C4 | C5 | C8 | 123.5° | 119.8° |
| C5 | C4 | C3 | 116.7° | 119.9° |
| C5 | C4 | H2 | 121.7° | 120.1° |
| C5 | C8 | C9 | 91.8° | 119.9° |
| C5 | C8 | H4 | 134.1° | 120.1° |
| C4 | C3 | C2 | 122.6° | 120.1° |
| C4 | C3 | H1 | 118.7° | 120.0° |
| C3 | C4 | H2 | 121.7° | 120.0° |
| C8 | C9 | C2 | 174.8° | 120.1° |
| C9 | C8 | H4 | 134.1° | 120.0° |
| C8 | C9 | H5 | 92.6° | 119.9° |
| C3 | C2 | C9 | 90.6° | 120.2° |
| C3 | C2 | C1 | 115.0° | 119.9° |
| C2 | C3 | H1 | 118.7° | 119.9° |
| C9 | C2 | C1 | 154.4° | 119.9° |
| C2 | C9 | H5 | 92.6° | 120.0° |
| C2 | C1 | S | 109.7° | 109.5° |
| C2 | C1 | H9 | 109.4° | 109.5° |
| C2 | C1 | H10 | 109.4° | 109.5° |
| C1 | S | C | 102.2° | 100.0° |
| S | C1 | H9 | 109.4° | 109.5° |
| S | C1 | H10 | 109.4° | 109.5° |
| S | C | N | 119.0° | 120.0° |
| S | C | N1 | 120.0° | 120.0° |
| N | C | N1 | 121.0° | 120.0° |
| C | N | H8 | 112.0° | 120.0° |
| C | N1 | H6 | 120.0° | 120.0° |
| C | N1 | H7 | 120.0° | 120.0° |
| H6 | N1 | H7 | 120.0° | 120.0° |
| H9 | C1 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C7 | C6 | O3 | 152.4° | 180.0° |
| O2 | C7 | C6 | O1 | 36.5° | 60.9° |
| O2 | C7 | C6 | O | 144.6° | 180.0° |
| O2 | C7 | O3 | B | 135.3° | 180.0° |
| O2 | C7 | C6 | H3 | 94.1° | 60.8° |
| C7 | C6 | O1 | O | 109.0° | 116.6° |
| C7 | C6 | O1 | H3 | 128.4° | 121.7° |
| C7 | C6 | O | H3 | 119.5° | 119.2° |
| C6 | C7 | O3 | B | 19.0° | 0.0° |
| C7 | C6 | O | B | 6.1° | 0.0° |
| C7 | C6 | O1 | H11 | 180.0° | 178.0° |
| O3 | C7 | C6 | O1 | 115.9° | 119.2° |
| O3 | C7 | C6 | O | 7.9° | 0.0° |
| C7 | O3 | B | O | 22.9° | 0.0° |
| C7 | O3 | B | C5 | 159.8° | 180.0° |
| O3 | C7 | C6 | H3 | 113.5° | 119.1° |
| O1 | C6 | O | H3 | 123.6° | 121.7° |
| O1 | C6 | O | B | 110.8° | 119.2° |
| C6 | O | B | O3 | 18.3° | 0.0° |
| C6 | O | B | C5 | 157.3° | 180.0° |
| O | C6 | O1 | H11 | 71.1° | 61.4° |
| O3 | B | O | C5 | 139.0° | 180.0° |
| O3 | B | C5 | C4 | 11.3° | 0.0° |
| O3 | B | C5 | C8 | 168.5° | 179.8° |
| O | B | C5 | C4 | 121.3° | 180.0° |
| O | B | C5 | C8 | 58.9° | 0.3° |
| B | O | C6 | H3 | 125.6° | 119.1° |
| B | C5 | C4 | C8 | 179.8° | 179.7° |
| B | C5 | C4 | C3 | 177.7° | 180.0° |
| B | C5 | C8 | C9 | 177.4° | 180.0° |
| B | C5 | C4 | H2 | 2.3° | 0.0° |
| B | C5 | C8 | H4 | 2.6° | 0.0° |
| C5 | C4 | C3 | H2 | 180.0° | 180.0° |
| C4 | C5 | C8 | C9 | 2.8° | 0.3° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C5 | C4 | C3 | H1 | 179.9° | 180.0° |
| C4 | C5 | C8 | H4 | 177.2° | 179.7° |
| C8 | C5 | C4 | C3 | 2.5° | 0.3° |
| C5 | C8 | C9 | H4 | 180.0° | 180.0° |
| C5 | C8 | C9 | C2 | 5.2° | 0.1° |
| C8 | C5 | C4 | H2 | 177.5° | 179.8° |
| C5 | C8 | C9 | H5 | 174.8° | 180.0° |
| C4 | C3 | C2 | H1 | 180.0° | 180.0° |
| C4 | C3 | C2 | C9 | 1.0° | 0.3° |
| C4 | C3 | C2 | C1 | 177.4° | 180.0° |
| C8 | C9 | C2 | C3 | 3.2° | 0.2° |
| C8 | C9 | C2 | H5 | 180.0° | 179.9° |
| C8 | C9 | C2 | C1 | 179.9° | 180.0° |
| C3 | C2 | C9 | C1 | 176.7° | 179.8° |
| C3 | C2 | C1 | S | 82.7° | 90.0° |
| C2 | C3 | C4 | H2 | 179.9° | 180.0° |
| C3 | C2 | C9 | H5 | 176.8° | 179.7° |
| C3 | C2 | C1 | H9 | 157.2° | 150.0° |
| C3 | C2 | C1 | H10 | 37.3° | 30.1° |
| C9 | C2 | C1 | S | 93.6° | 90.2° |
| C9 | C2 | C3 | H1 | 179.0° | 179.7° |
| C2 | C9 | C8 | H4 | 174.8° | 180.0° |
| C9 | C2 | C1 | H9 | 26.4° | 29.8° |
| C9 | C2 | C1 | H10 | 146.4° | 149.7° |
| C2 | C1 | S | H9 | 120.0° | 120.0° |
| C2 | C1 | S | H10 | 120.0° | 120.0° |
| C2 | C1 | S | C | 170.1° | 180.0° |
| C1 | C2 | C3 | H1 | 2.6° | 0.1° |
| C1 | C2 | C9 | H5 | 0.1° | 0.1° |
| C2 | C1 | H9 | H10 | 119.9° | 119.9° |
| C1 | S | C | N | 13.3° | 0.0° |
| C1 | S | C | N1 | 163.9° | 180.0° |
| S | C1 | H9 | H10 | 119.9° | 120.0° |
| S | C | N | N1 | 177.2° | 180.0° |
| S | C | N1 | H6 | 177.2° | 180.0° |
| S | C | N1 | H7 | 2.8° | 0.0° |
| S | C | N | H8 | 177.2° | 180.0° |
| C | S | C1 | H9 | 69.9° | 60.0° |
| C | S | C1 | H10 | 50.0° | 60.0° |
| N | C | N1 | H6 | 0.0° | 0.0° |
| N | C | N1 | H7 | 180.0° | 180.0° |
| C | N1 | H6 | H7 | 180.0° | 180.0° |
| N1 | C | N | H8 | 0.0° | 0.0° |
| H1 | C3 | C4 | H2 | 0.2° | 0.1° |
| H3 | C6 | O1 | H11 | 51.6° | 60.3° |
| H4 | C8 | C9 | H5 | 5.2° | 0.0° |
