CT0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C1 | doub | 1.21Å | 1.25Å | |
| C1 | N2 | sing | 1.35Å | 1.39Å | |
| C1 | C6 | sing | 1.49Å | 1.49Å | |
| N2 | C3 | sing | 1.39Å | 1.36Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C3 | N | doub | 1.32Å | 1.34Å | Aromatic |
| C3 | S | sing | 1.74Å | 1.68Å | Aromatic |
| N | C4 | sing | 1.32Å | 1.42Å | Aromatic |
| S | C5 | sing | 1.79Å | 1.66Å | Aromatic |
| C5 | C4 | doub | 1.36Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| O2 | C6 | doub | 1.21Å | 1.25Å | |
| C6 | N7 | sing | 1.35Å | 1.37Å | |
| N7 | C8 | sing | 1.46Å | 1.47Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å | |
| C8 | C9 | sing | 1.54Å | 1.54Å | |
| C8 | C10 | sing | 1.54Å | 1.54Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | C12 | sing | 1.54Å | 1.54Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.55Å | 1.54Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.55Å | 1.54Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C1 | N2 | 121.5° | 120.0° |
| O | C1 | C6 | 119.3° | 120.0° |
| N2 | C1 | C6 | 119.1° | 120.0° |
| C1 | N2 | C3 | 123.1° | 120.0° |
| C1 | N2 | HN2 | 118.4° | 120.0° |
| C1 | C6 | O2 | 119.6° | 120.0° |
| C1 | C6 | N7 | 119.2° | 120.0° |
| C3 | N2 | HN2 | 118.5° | 120.0° |
| N2 | C3 | N | 125.8° | 128.9° |
| N2 | C3 | S | 127.0° | 129.0° |
| N | C3 | S | 107.3° | 102.2° |
| C3 | N | C4 | 114.3° | 121.2° |
| C3 | S | C5 | 98.8° | 97.5° |
| N | C4 | C5 | 114.0° | 118.4° |
| N | C4 | H4 | 123.0° | 120.8° |
| S | C5 | C4 | 105.6° | 100.7° |
| S | C5 | H5 | 127.2° | 129.6° |
| C4 | C5 | H5 | 127.2° | 129.6° |
| C5 | C4 | H4 | 123.0° | 120.8° |
| O2 | C6 | N7 | 121.2° | 120.0° |
| C6 | N7 | C8 | 121.7° | 120.0° |
| C6 | N7 | HN7 | 119.1° | 120.0° |
| C8 | N7 | HN7 | 119.1° | 120.0° |
| N7 | C8 | C9 | 117.2° | 110.0° |
| N7 | C8 | C10 | 116.1° | 110.0° |
| N7 | C8 | H8 | 96.5° | 110.1° |
| C9 | C8 | C10 | 101.1° | 106.6° |
| C9 | C8 | H8 | 112.7° | 110.0° |
| C8 | C9 | C12 | 104.3° | 106.6° |
| C8 | C9 | H91 | 112.3° | 110.0° |
| C8 | C9 | H92 | 111.2° | 110.0° |
| C10 | C8 | H8 | 113.9° | 110.1° |
| C8 | C10 | C11 | 104.6° | 104.2° |
| C8 | C10 | H101 | 112.1° | 110.5° |
| C8 | C10 | H102 | 111.2° | 110.5° |
| C12 | C9 | H91 | 112.3° | 110.0° |
| C12 | C9 | H92 | 111.2° | 110.0° |
| C9 | C12 | C11 | 105.6° | 104.2° |
| C9 | C12 | H121 | 111.6° | 110.5° |
| C9 | C12 | H122 | 110.8° | 110.5° |
| H91 | C9 | H92 | 105.6° | 110.1° |
| C11 | C10 | H101 | 112.2° | 110.5° |
| C11 | C10 | H102 | 111.1° | 110.5° |
| C10 | C11 | C12 | 105.8° | 102.7° |
| C10 | C11 | H111 | 111.5° | 110.8° |
| C10 | C11 | H112 | 110.7° | 110.8° |
| H101 | C10 | H102 | 105.8° | 110.5° |
| C12 | C11 | H111 | 111.5° | 110.7° |
| C12 | C11 | H112 | 110.7° | 110.7° |
| C11 | C12 | H121 | 111.6° | 110.5° |
| C11 | C12 | H122 | 110.8° | 110.4° |
| H111 | C11 | H112 | 106.7° | 110.8° |
| H121 | C12 | H122 | 106.6° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C1 | N2 | C6 | 179.7° | 179.9° |
| O | C1 | N2 | C3 | 0.2° | 0.1° |
| O | C1 | N2 | HN2 | 179.8° | 180.0° |
| O | C1 | C6 | O2 | 179.9° | NaN° |
| O | C1 | C6 | N7 | 0.0° | 0.2° |
| C1 | N2 | C3 | HN2 | 180.0° | 179.9° |
| C1 | N2 | C3 | N | 179.9° | 0.2° |
| C1 | N2 | C3 | S | 0.1° | 180.0° |
| N2 | C1 | C6 | O2 | 0.2° | 0.1° |
| N2 | C1 | C6 | N7 | 179.8° | 179.7° |
| C6 | C1 | N2 | C3 | 179.6° | 180.0° |
| C6 | C1 | N2 | HN2 | 0.5° | 0.1° |
| C1 | C6 | O2 | N7 | 179.9° | 179.8° |
| C1 | C6 | N7 | C8 | 179.7° | 179.7° |
| C1 | C6 | N7 | HN7 | 0.3° | 0.3° |
| N2 | C3 | N | S | 180.0° | 179.8° |
| N2 | C3 | N | C4 | 179.9° | 179.7° |
| N2 | C3 | S | C5 | 179.9° | 179.9° |
| HN2 | N2 | C3 | N | 0.1° | 179.7° |
| HN2 | N2 | C3 | S | 179.9° | 0.1° |
| N | C3 | S | C5 | 0.1° | 0.2° |
| C3 | N | C4 | C5 | 0.0° | 0.6° |
| C3 | N | C4 | H4 | 180.0° | 179.7° |
| S | C3 | N | C4 | 0.0° | 0.5° |
| C3 | S | C5 | C4 | 0.1° | 0.0° |
| C3 | S | C5 | H5 | 179.9° | 179.9° |
| N | C4 | C5 | S | 0.1° | 0.3° |
| N | C4 | C5 | H4 | 180.0° | 179.7° |
| N | C4 | C5 | H5 | 179.9° | 179.7° |
| S | C5 | C4 | H5 | 180.0° | 180.0° |
| S | C5 | C4 | H4 | 179.9° | 180.0° |
| H5 | C5 | C4 | H4 | 0.1° | 0.0° |
| O2 | C6 | N7 | C8 | 0.2° | 0.0° |
| O2 | C6 | N7 | HN7 | 179.7° | 180.0° |
| C6 | N7 | C8 | HN7 | 180.0° | 180.0° |
| C6 | N7 | C8 | C9 | 109.6° | 155.0° |
| C6 | N7 | C8 | C10 | 130.8° | 87.9° |
| C6 | N7 | C8 | H8 | 10.1° | 33.6° |
| N7 | C8 | C9 | C10 | 127.3° | 119.3° |
| N7 | C8 | C9 | H8 | 110.7° | 121.4° |
| N7 | C8 | C10 | H8 | 110.8° | 121.5° |
| N7 | C8 | C9 | C12 | 86.2° | 119.3° |
| N7 | C8 | C9 | H91 | 35.7° | 121.5° |
| N7 | C8 | C9 | H92 | 153.8° | 0.0° |
| N7 | C8 | C10 | C11 | 87.0° | 142.9° |
| N7 | C8 | C10 | H101 | 151.2° | 24.1° |
| N7 | C8 | C10 | H102 | 33.0° | 98.4° |
| HN7 | N7 | C8 | C9 | 70.3° | 25.0° |
| HN7 | N7 | C8 | C10 | 49.3° | 92.1° |
| HN7 | N7 | C8 | H8 | 170.0° | 146.4° |
| C9 | C8 | C10 | H8 | 121.2° | 119.3° |
| C8 | C9 | C12 | H91 | 121.9° | 119.3° |
| C8 | C9 | C12 | H92 | 120.0° | 119.3° |
| C8 | C9 | H91 | H92 | 121.4° | 121.4° |
| C9 | C8 | C10 | C11 | 41.0° | 23.6° |
| C9 | C8 | C10 | H101 | 80.8° | 95.1° |
| C9 | C8 | C10 | H102 | 161.0° | 142.4° |
| C8 | C9 | C12 | C11 | 25.8° | 23.6° |
| C8 | C9 | C12 | H121 | 95.6° | 142.3° |
| C8 | C9 | C12 | H122 | 145.8° | 95.0° |
| C10 | C8 | C9 | C12 | 41.0° | 0.0° |
| C10 | C8 | C9 | H91 | 163.0° | 119.3° |
| C10 | C8 | C9 | H92 | 78.9° | 119.3° |
| C8 | C10 | C11 | H101 | 121.8° | 118.7° |
| C8 | C10 | C11 | H102 | 120.0° | 118.7° |
| C8 | C10 | H101 | H102 | 121.3° | 122.6° |
| C8 | C10 | C11 | C12 | 25.5° | 37.9° |
| C8 | C10 | C11 | H111 | 146.9° | 80.4° |
| C8 | C10 | C11 | H112 | 94.5° | 156.2° |
| H8 | C8 | C9 | C12 | 163.1° | 119.3° |
| H8 | C8 | C9 | H91 | 75.0° | 0.0° |
| H8 | C8 | C9 | H92 | 43.1° | 121.4° |
| H8 | C8 | C10 | C11 | 162.2° | 95.7° |
| H8 | C8 | C10 | H101 | 40.4° | 145.6° |
| H8 | C8 | C10 | H102 | 77.8° | 23.1° |
| C12 | C9 | H91 | H92 | 121.4° | 121.4° |
| C9 | C12 | C11 | C10 | 0.2° | 37.9° |
| C9 | C12 | C11 | H121 | 121.4° | 118.7° |
| C9 | C12 | C11 | H122 | 120.0° | 118.6° |
| C9 | C12 | C11 | H111 | 121.1° | 80.4° |
| C9 | C12 | C11 | H112 | 120.2° | 156.2° |
| C9 | C12 | H121 | H122 | 121.0° | 122.6° |
| H91 | C9 | C12 | C11 | 147.7° | 95.7° |
| H91 | C9 | C12 | H121 | 26.3° | 23.0° |
| H91 | C9 | C12 | H122 | 92.3° | 145.7° |
| H92 | C9 | C12 | C11 | 94.2° | 142.9° |
| H92 | C9 | C12 | H121 | 144.4° | 98.4° |
| H92 | C9 | C12 | H122 | 25.8° | 24.3° |
| C11 | C10 | H101 | H102 | 121.3° | 122.6° |
| C10 | C11 | C12 | H111 | 121.4° | 118.3° |
| C10 | C11 | C12 | H112 | 120.0° | 118.3° |
| C10 | C11 | H111 | H112 | 121.0° | 123.4° |
| C10 | C11 | C12 | H121 | 121.2° | 156.6° |
| C10 | C11 | C12 | H122 | 120.2° | 80.7° |
| H101 | C10 | C11 | C12 | 96.3° | 80.7° |
| H101 | C10 | C11 | H111 | 25.2° | 160.9° |
| H101 | C10 | C11 | H112 | 143.7° | 37.5° |
| H102 | C10 | C11 | C12 | 145.6° | 156.7° |
| H102 | C10 | C11 | H111 | 93.0° | 38.4° |
| H102 | C10 | C11 | H112 | 25.6° | 85.1° |
| C12 | C11 | H111 | H112 | 121.0° | 123.3° |
| C11 | C12 | H121 | H122 | 121.0° | 122.6° |
| H111 | C11 | C12 | H121 | 117.4° | 38.3° |
| H111 | C11 | C12 | H122 | 1.1° | 161.0° |
| H112 | C11 | C12 | H121 | 1.2° | 85.0° |
| H112 | C11 | C12 | H122 | 119.8° | 37.6° |
