NST
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.40Å | 1.41Å | |
| N1 | S13 | sing | 1.66Å | 1.73Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C2 | C3 | doub | 1.39Å | 1.45Å | Aromatic |
| C2 | C4 | sing | 1.39Å | 1.43Å | Aromatic |
| C3 | C5 | sing | 1.38Å | 1.44Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C6 | doub | 1.38Å | 1.44Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C7 | doub | 1.38Å | 1.44Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | sing | 1.38Å | 1.45Å | Aromatic |
| C6 | N2 | sing | 1.48Å | 1.37Å | |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| N2 | O1 | sing | 1.22Å | 1.23Å | |
| N2 | O2 | doub | 1.22Å | 1.22Å | |
| S13 | C15 | sing | 1.76Å | 1.85Å | |
| S13 | O16 | doub | 1.42Å | 1.45Å | |
| S13 | O17 | doub | 1.42Å | 1.43Å | |
| C15 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | C19 | sing | 1.37Å | 1.41Å | Aromatic |
| C18 | S20 | sing | 1.78Å | 1.45Å | Aromatic |
| C18 | C21 | sing | 1.46Å | 1.51Å | |
| C19 | C22 | doub | 1.36Å | 1.40Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| S20 | C22 | sing | 1.73Å | 1.41Å | Aromatic |
| C21 | O23 | sing | 1.35Å | 1.34Å | |
| C21 | O24 | doub | 1.22Å | 1.22Å | |
| C22 | H22 | sing | 1.08Å | 1.10Å | |
| O23 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | S13 | 121.0° | 120.0° |
| C2 | N1 | HN1 | 108.1° | 120.0° |
| N1 | C2 | C3 | 120.7° | 120.1° |
| N1 | C2 | C4 | 118.5° | 120.0° |
| S13 | N1 | HN1 | 108.1° | 120.0° |
| N1 | S13 | C15 | 114.0° | 107.4° |
| N1 | S13 | O16 | 106.9° | 105.8° |
| N1 | S13 | O17 | 109.2° | 105.7° |
| C3 | C2 | C4 | 120.8° | 119.9° |
| C2 | C3 | C5 | 119.3° | 119.9° |
| C2 | C3 | H3 | 120.4° | 120.1° |
| C2 | C4 | C6 | 120.2° | 119.9° |
| C2 | C4 | H4 | 119.6° | 120.1° |
| C5 | C3 | H3 | 120.2° | 120.0° |
| C3 | C5 | C7 | 119.8° | 120.1° |
| C3 | C5 | H5 | 120.1° | 120.0° |
| C6 | C4 | H4 | 120.2° | 120.0° |
| C4 | C6 | C7 | 119.4° | 120.1° |
| C4 | C6 | N2 | 120.0° | 119.9° |
| C7 | C5 | H5 | 120.2° | 119.9° |
| C5 | C7 | C6 | 120.5° | 120.1° |
| C5 | C7 | H7 | 119.6° | 119.9° |
| C7 | C6 | N2 | 120.6° | 120.0° |
| C6 | C7 | H7 | 119.9° | 119.9° |
| C6 | N2 | O1 | 120.5° | 120.0° |
| C6 | N2 | O2 | 120.3° | 120.0° |
| O1 | N2 | O2 | 119.2° | 120.0° |
| C15 | S13 | O16 | 107.7° | 105.8° |
| C15 | S13 | O17 | 109.6° | 105.7° |
| S13 | C15 | C18 | 127.4° | 121.5° |
| S13 | C15 | C19 | 125.0° | 121.5° |
| O16 | S13 | O17 | 109.2° | 125.4° |
| C18 | C15 | C19 | 107.6° | 117.0° |
| C15 | C18 | S20 | 107.6° | 101.9° |
| C15 | C18 | C21 | 126.6° | 129.0° |
| C15 | C19 | C22 | 109.3° | 119.2° |
| C15 | C19 | H19 | 125.6° | 120.3° |
| S20 | C18 | C21 | 125.7° | 129.1° |
| C18 | S20 | C22 | 107.3° | 98.6° |
| C18 | C21 | O23 | 121.4° | 120.0° |
| C18 | C21 | O24 | 119.3° | 120.0° |
| C22 | C19 | H19 | 125.1° | 120.4° |
| C19 | C22 | S20 | 108.1° | 103.2° |
| C19 | C22 | H22 | 125.8° | 128.4° |
| S20 | C22 | H22 | 126.0° | 128.4° |
| O23 | C21 | O24 | 119.3° | 120.0° |
| C21 | O23 | H23 | 121.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | S13 | HN1 | 125.3° | 179.9° |
| N1 | C2 | C3 | C4 | 179.3° | 179.8° |
| N1 | C2 | C3 | C5 | 179.4° | 180.0° |
| N1 | C2 | C3 | H3 | 0.6° | 0.0° |
| N1 | C2 | C4 | C6 | 179.2° | 179.7° |
| N1 | C2 | C4 | H4 | 0.7° | 0.2° |
| C2 | N1 | S13 | C15 | 77.1° | 63.4° |
| C2 | N1 | S13 | O16 | 164.0° | 49.3° |
| C2 | N1 | S13 | O17 | 45.9° | 175.9° |
| S13 | N1 | C2 | C3 | 98.6° | 45.3° |
| S13 | N1 | C2 | C4 | 82.1° | 134.8° |
| N1 | S13 | C15 | O16 | 118.4° | 112.6° |
| N1 | S13 | C15 | O17 | 122.8° | 112.5° |
| N1 | S13 | O16 | O17 | 118.0° | 123.1° |
| N1 | S13 | C15 | C18 | 56.3° | 64.0° |
| N1 | S13 | C15 | C19 | 123.6° | 115.5° |
| HN1 | N1 | C2 | C3 | 26.7° | 134.6° |
| HN1 | N1 | C2 | C4 | 152.6° | 45.2° |
| HN1 | N1 | S13 | C15 | 157.6° | 116.7° |
| HN1 | N1 | S13 | O16 | 38.7° | 130.6° |
| HN1 | N1 | S13 | O17 | 79.4° | 4.2° |
| C2 | C3 | C5 | H3 | 180.0° | 180.0° |
| C3 | C2 | C4 | C6 | 0.1° | 0.5° |
| C3 | C2 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C5 | C7 | 0.3° | 0.1° |
| C2 | C3 | C5 | H5 | 179.7° | 180.0° |
| C4 | C2 | C3 | C5 | 0.1° | 0.2° |
| C4 | C2 | C3 | H3 | 179.9° | 179.8° |
| C2 | C4 | C6 | H4 | 180.0° | 179.5° |
| C2 | C4 | C6 | C7 | 0.1° | 0.5° |
| C2 | C4 | C6 | N2 | 179.5° | 179.7° |
| C3 | C5 | C7 | H5 | 180.0° | 179.9° |
| C3 | C5 | C7 | C6 | 0.3° | 0.1° |
| C3 | C5 | C7 | H7 | 179.7° | 180.0° |
| H3 | C3 | C5 | C7 | 179.7° | 180.0° |
| H3 | C3 | C5 | H5 | 0.3° | 0.1° |
| C4 | C6 | C7 | C5 | 0.1° | 0.2° |
| C4 | C6 | C7 | N2 | 179.6° | 179.8° |
| C4 | C6 | C7 | H7 | 179.9° | 179.8° |
| C4 | C6 | N2 | O1 | 0.4° | 179.8° |
| C4 | C6 | N2 | O2 | 179.4° | 0.2° |
| H4 | C4 | C6 | C7 | 180.0° | 180.0° |
| H4 | C4 | C6 | N2 | 0.4° | 0.2° |
| C5 | C7 | C6 | H7 | 180.0° | 180.0° |
| C5 | C7 | C6 | N2 | 179.7° | 180.0° |
| H5 | C5 | C7 | C6 | 179.7° | 180.0° |
| H5 | C5 | C7 | H7 | 0.3° | 0.0° |
| C7 | C6 | N2 | O1 | 180.0° | 0.0° |
| C7 | C6 | N2 | O2 | 0.2° | 180.0° |
| N2 | C6 | C7 | H7 | 0.3° | 0.0° |
| C6 | N2 | O1 | O2 | 179.8° | 180.0° |
| C15 | S13 | O16 | O17 | 119.0° | 123.2° |
| S13 | C15 | C18 | C19 | 180.0° | 179.5° |
| S13 | C15 | C18 | S20 | 180.0° | 179.9° |
| S13 | C15 | C18 | C21 | 0.2° | 0.3° |
| S13 | C15 | C19 | C22 | 179.9° | 180.0° |
| S13 | C15 | C19 | H19 | 0.2° | 0.2° |
| O16 | S13 | C15 | C18 | 62.1° | 176.6° |
| O16 | S13 | C15 | C19 | 117.9° | 2.8° |
| O17 | S13 | C15 | C18 | 179.1° | 48.5° |
| O17 | S13 | C15 | C19 | 0.8° | 132.0° |
| C15 | C18 | S20 | C21 | 179.8° | 179.8° |
| C18 | C15 | C19 | C22 | 0.1° | 0.5° |
| C18 | C15 | C19 | H19 | 179.9° | 179.7° |
| C15 | C18 | S20 | C22 | 0.2° | 0.2° |
| C15 | C18 | C21 | O23 | 0.6° | 174.8° |
| C15 | C18 | C21 | O24 | 179.8° | 5.3° |
| C19 | C15 | C18 | S20 | 0.1° | 0.4° |
| C19 | C15 | C18 | C21 | 179.9° | 179.8° |
| C15 | C19 | C22 | H19 | 179.9° | 179.7° |
| C15 | C19 | C22 | S20 | 0.2° | 0.3° |
| C15 | C19 | C22 | H22 | 179.8° | 179.8° |
| C18 | S20 | C22 | C19 | 0.3° | 0.0° |
| S20 | C18 | C21 | O23 | 179.6° | 4.9° |
| S20 | C18 | C21 | O24 | 0.0° | 175.0° |
| C18 | S20 | C22 | H22 | 179.8° | 180.0° |
| C21 | C18 | S20 | C22 | 180.0° | 180.0° |
| C18 | C21 | O23 | O24 | 179.6° | 180.0° |
| C18 | C21 | O23 | H23 | 180.0° | 180.0° |
| C19 | C22 | S20 | H22 | 180.0° | 179.9° |
| H19 | C19 | C22 | S20 | 179.7° | 180.0° |
| H19 | C19 | C22 | H22 | 0.2° | 0.0° |
| O24 | C21 | O23 | H23 | 0.4° | 0.0° |
