7CT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | S | doub | 1.42Å | 1.43Å | |
| O1 | S | doub | 1.42Å | 1.42Å | |
| S | N | sing | 1.66Å | 1.61Å | |
| S | C1 | sing | 1.76Å | 1.77Å | |
| C2 | C1 | doub | 1.36Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| N | C | sing | 1.47Å | 1.46Å | |
| C1 | C6 | sing | 1.40Å | 1.43Å | Aromatic |
| C3 | C4 | doub | 1.36Å | 1.36Å | Aromatic |
| C6 | C7 | doub | 1.41Å | 1.42Å | Aromatic |
| C6 | C5 | sing | 1.42Å | 1.42Å | Aromatic |
| C7 | C8 | sing | 1.36Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | C9 | doub | 1.40Å | 1.42Å | Aromatic |
| C8 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| C9 | N1 | sing | 1.31Å | 1.33Å | Aromatic |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | S | O1 | 119.7° | 123.1° |
| O | S | N | 107.7° | 106.4° |
| O | S | C1 | 106.9° | 106.4° |
| O1 | S | N | 106.0° | 106.5° |
| O1 | S | C1 | 110.4° | 106.4° |
| N | S | C1 | 105.2° | 107.2° |
| S | N | C | 118.9° | 120.0° |
| S | N | H4 | 107.1° | 120.0° |
| S | C1 | C2 | 117.0° | 120.3° |
| S | C1 | C6 | 121.6° | 120.2° |
| C1 | C2 | C3 | 120.3° | 121.0° |
| C2 | C1 | C6 | 121.4° | 119.5° |
| C1 | C2 | H5 | 119.9° | 119.5° |
| C2 | C3 | C4 | 120.8° | 121.1° |
| C3 | C2 | H5 | 119.8° | 119.5° |
| C2 | C3 | H6 | 119.6° | 119.4° |
| C | N | H4 | 107.0° | 120.0° |
| N | C | H8 | 109.5° | 109.5° |
| N | C | H9 | 109.5° | 109.4° |
| N | C | H10 | 109.5° | 109.5° |
| C1 | C6 | C7 | 125.3° | 122.3° |
| C1 | C6 | C5 | 117.3° | 119.5° |
| C3 | C4 | C5 | 120.7° | 119.5° |
| C4 | C3 | H6 | 119.6° | 119.5° |
| C3 | C4 | H7 | 119.7° | 120.3° |
| C7 | C6 | C5 | 117.3° | 118.2° |
| C6 | C7 | C8 | 119.5° | 118.7° |
| C6 | C7 | H1 | 120.2° | 120.7° |
| C6 | C5 | C4 | 119.5° | 119.3° |
| C6 | C5 | C9 | 117.3° | 118.6° |
| C7 | C8 | N1 | 124.2° | 121.9° |
| C8 | C7 | H1 | 120.3° | 120.6° |
| C7 | C8 | H2 | 117.9° | 119.1° |
| C4 | C5 | C9 | 123.2° | 122.1° |
| C5 | C4 | H7 | 119.6° | 120.2° |
| C5 | C9 | N1 | 124.2° | 119.9° |
| C5 | C9 | H3 | 117.9° | 120.1° |
| C8 | N1 | C9 | 117.4° | 122.7° |
| N1 | C8 | H2 | 118.0° | 119.0° |
| N1 | C9 | H3 | 117.9° | 120.0° |
| H8 | C | H9 | 109.5° | 109.5° |
| H8 | C | H10 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | S | O1 | N | 121.9° | 123.0° |
| O | S | O1 | C1 | 124.8° | 122.9° |
| O | S | N | C1 | 113.8° | 113.5° |
| O | S | C1 | C2 | 11.6° | 130.5° |
| O | S | N | C | 44.5° | 178.4° |
| O | S | C1 | C6 | 170.9° | 49.6° |
| O | S | N | H4 | 76.8° | 1.6° |
| O1 | S | N | C1 | 116.9° | 113.5° |
| O1 | S | C1 | C2 | 143.3° | 2.3° |
| O1 | S | N | C | 173.8° | 48.7° |
| O1 | S | C1 | C6 | 39.2° | 177.6° |
| O1 | S | N | H4 | 52.4° | 131.3° |
| N | S | C1 | C2 | 102.8° | 115.9° |
| S | N | C | H4 | 121.3° | 180.0° |
| N | S | C1 | C6 | 74.7° | 64.0° |
| S | N | C | H8 | 180.0° | 65.0° |
| S | N | C | H9 | 60.0° | 55.0° |
| S | N | C | H10 | 60.0° | 175.0° |
| S | C1 | C2 | C6 | 177.5° | 179.9° |
| S | C1 | C2 | C3 | 177.9° | 180.0° |
| C1 | S | N | C | 69.3° | 64.8° |
| S | C1 | C6 | C7 | 2.9° | 0.1° |
| S | C1 | C6 | C5 | 176.0° | 180.0° |
| C1 | S | N | H4 | 169.4° | 115.2° |
| S | C1 | C2 | H5 | 2.1° | 0.1° |
| C1 | C2 | C3 | H5 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 1.9° | 0.0° |
| C2 | C1 | C6 | C7 | 179.7° | 180.0° |
| C2 | C1 | C6 | C5 | 1.4° | 0.1° |
| C1 | C2 | C3 | H6 | 178.1° | 180.0° |
| C3 | C2 | C1 | C6 | 0.4° | 0.1° |
| C2 | C3 | C4 | H6 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.5° | 0.0° |
| C2 | C3 | C4 | H7 | 178.6° | 180.0° |
| N | C | H8 | H9 | 120.0° | 119.9° |
| N | C | H8 | H10 | 120.0° | 120.0° |
| N | C | H9 | H10 | 120.0° | 120.0° |
| C1 | C6 | C7 | C5 | 178.9° | 179.9° |
| C1 | C6 | C7 | C8 | 178.0° | 180.0° |
| C1 | C6 | C5 | C4 | 1.8° | 0.1° |
| C1 | C6 | C5 | C9 | 178.2° | 179.5° |
| C1 | C6 | C7 | H1 | 2.0° | 0.2° |
| C6 | C1 | C2 | H5 | 179.6° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.1° |
| C3 | C4 | C5 | H7 | 180.0° | 179.9° |
| C3 | C4 | C5 | C9 | 179.6° | 179.5° |
| C4 | C3 | C2 | H5 | 178.1° | 180.0° |
| C6 | C7 | C8 | H1 | 180.0° | 179.8° |
| C7 | C6 | C5 | C4 | 179.3° | 180.0° |
| C7 | C6 | C5 | C9 | 0.8° | 0.6° |
| C6 | C7 | C8 | N1 | 0.5° | 0.3° |
| C6 | C7 | C8 | H2 | 179.5° | 179.8° |
| C5 | C6 | C7 | C8 | 0.9° | 0.1° |
| C6 | C5 | C4 | C9 | 180.0° | 179.4° |
| C6 | C5 | C9 | N1 | 0.4° | 0.8° |
| C5 | C6 | C7 | H1 | 179.1° | 179.7° |
| C6 | C5 | C9 | H3 | 179.6° | 179.7° |
| C6 | C5 | C4 | H7 | 179.6° | 180.0° |
| C7 | C8 | N1 | H2 | 180.0° | 180.0° |
| C7 | C8 | N1 | C9 | 0.1° | 0.0° |
| C4 | C5 | C9 | N1 | 179.6° | 179.7° |
| C4 | C5 | C9 | H3 | 0.4° | 0.3° |
| C5 | C4 | C3 | H6 | 178.5° | 180.0° |
| C5 | C9 | N1 | C8 | 0.0° | 0.6° |
| C5 | C9 | N1 | H3 | 180.0° | 179.5° |
| C9 | C5 | C4 | H7 | 0.5° | 0.6° |
| N1 | C8 | C7 | H1 | 179.5° | 180.0° |
| C8 | N1 | C9 | H3 | 179.9° | 179.9° |
| C9 | N1 | C8 | H2 | 179.9° | 180.0° |
| H1 | C7 | C8 | H2 | 0.5° | 0.0° |
| H4 | N | C | H8 | 58.7° | 115.1° |
| H4 | N | C | H9 | 178.7° | 125.0° |
| H4 | N | C | H10 | 61.3° | 5.0° |
| H5 | C2 | C3 | H6 | 1.9° | 0.1° |
| H6 | C3 | C4 | H7 | 1.4° | 0.1° |
| H8 | C | H9 | H10 | 120.0° | 120.0° |
