HTC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | S13 | sing | 1.66Å | 1.76Å | |
| N1 | C2 | sing | 1.39Å | 1.42Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| S13 | O17 | doub | 1.42Å | 1.42Å | |
| S13 | O16 | doub | 1.42Å | 1.44Å | |
| S13 | C15 | sing | 1.76Å | 1.83Å | |
| C15 | C19 | sing | 1.37Å | 1.40Å | Aromatic |
| C15 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
| C19 | C22 | doub | 1.36Å | 1.40Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C22 | S20 | sing | 1.73Å | 1.40Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.10Å | |
| S20 | C18 | sing | 1.78Å | 1.45Å | Aromatic |
| C18 | C21 | sing | 1.46Å | 1.53Å | |
| C21 | O24 | sing | 1.22Å | 1.25Å | |
| C21 | O23 | doub | 1.35Å | 1.35Å | |
| O24 | H24 | sing | 3.28Å | 0.95Å | |
| C2 | C4 | doub | 1.40Å | 1.44Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.45Å | Aromatic |
| C4 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | O1 | sing | 1.36Å | 1.36Å | |
| C6 | C7 | doub | 1.40Å | 1.44Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C5 | sing | 1.40Å | 1.45Å | Aromatic |
| C7 | C | sing | 1.47Å | 1.52Å | |
| C5 | C3 | doub | 1.38Å | 1.44Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C | O | sing | 1.35Å | 1.33Å | |
| C | O25 | doub | 1.21Å | 1.24Å | |
| O | HO | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S13 | N1 | C2 | 120.3° | 120.0° |
| S13 | N1 | HN1 | 108.3° | 120.0° |
| N1 | S13 | O17 | 108.7° | 105.8° |
| N1 | S13 | O16 | 107.4° | 105.8° |
| N1 | S13 | C15 | 113.7° | 107.4° |
| C2 | N1 | HN1 | 108.3° | 120.0° |
| N1 | C2 | C4 | 119.2° | 120.0° |
| N1 | C2 | C3 | 120.5° | 119.9° |
| O17 | S13 | O16 | 110.6° | 125.4° |
| O17 | S13 | C15 | 108.7° | 105.7° |
| O16 | S13 | C15 | 107.8° | 105.7° |
| S13 | C15 | C19 | 124.8° | 121.4° |
| S13 | C15 | C18 | 126.9° | 121.5° |
| C19 | C15 | C18 | 108.3° | 117.1° |
| C15 | C19 | C22 | 108.8° | 119.2° |
| C15 | C19 | H19 | 125.4° | 120.4° |
| C15 | C18 | S20 | 107.2° | 101.8° |
| C15 | C18 | C21 | 126.5° | 129.1° |
| C22 | C19 | H19 | 125.7° | 120.4° |
| C19 | C22 | S20 | 108.6° | 103.2° |
| C19 | C22 | H22 | 125.8° | 128.4° |
| S20 | C22 | H22 | 125.6° | 128.4° |
| C22 | S20 | C18 | 107.1° | 98.7° |
| S20 | C18 | C21 | 126.2° | 129.1° |
| C18 | C21 | O24 | 119.4° | 120.0° |
| C18 | C21 | O23 | 121.1° | 120.0° |
| O24 | C21 | O23 | 119.5° | 120.0° |
| C21 | O24 | H24 | 119.4° | 82.1° |
| C4 | C2 | C3 | 120.3° | 120.1° |
| C2 | C4 | C6 | 120.9° | 120.0° |
| C2 | C4 | O1 | 119.5° | 120.0° |
| C2 | C3 | C5 | 119.0° | 120.1° |
| C2 | C3 | H3 | 120.7° | 119.9° |
| C6 | C4 | O1 | 119.6° | 120.0° |
| C4 | C6 | C7 | 119.7° | 119.8° |
| C4 | C6 | H6 | 119.2° | 120.1° |
| C4 | O1 | HO1 | 119.5° | 106.8° |
| C7 | C6 | H6 | 121.1° | 120.1° |
| C6 | C7 | C5 | 120.2° | 119.9° |
| C6 | C7 | C | 119.2° | 120.0° |
| C5 | C7 | C | 120.6° | 120.1° |
| C7 | C5 | C3 | 119.9° | 120.0° |
| C7 | C5 | H5 | 120.5° | 120.0° |
| C7 | C | O | 120.1° | 120.0° |
| C7 | C | O25 | 120.3° | 120.0° |
| C3 | C5 | H5 | 119.7° | 120.0° |
| C5 | C3 | H3 | 120.3° | 119.9° |
| O | C | O25 | 119.6° | 120.0° |
| C | O | HO | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S13 | N1 | C2 | HN1 | 125.3° | 179.9° |
| N1 | S13 | O17 | O16 | 117.7° | 123.2° |
| N1 | S13 | O17 | C15 | 124.2° | 113.7° |
| N1 | S13 | O16 | C15 | 122.8° | 113.7° |
| N1 | S13 | C15 | C19 | 122.0° | 117.0° |
| N1 | S13 | C15 | C18 | 58.2° | 63.6° |
| S13 | N1 | C2 | C4 | 101.2° | 144.7° |
| S13 | N1 | C2 | C3 | 79.0° | 35.5° |
| C2 | N1 | S13 | O17 | 44.5° | 44.9° |
| C2 | N1 | S13 | O16 | 164.2° | 179.8° |
| C2 | N1 | S13 | C15 | 76.7° | 67.7° |
| N1 | C2 | C4 | C3 | 179.8° | 179.8° |
| N1 | C2 | C4 | C6 | 179.8° | 179.7° |
| N1 | C2 | C4 | O1 | 0.1° | 0.2° |
| N1 | C2 | C3 | C5 | 180.0° | 180.0° |
| N1 | C2 | C3 | H3 | 0.0° | 0.0° |
| HN1 | N1 | S13 | O17 | 169.7° | 135.1° |
| HN1 | N1 | S13 | O16 | 70.6° | 0.3° |
| HN1 | N1 | S13 | C15 | 48.6° | 112.3° |
| HN1 | N1 | C2 | C4 | 133.5° | 35.3° |
| HN1 | N1 | C2 | C3 | 46.2° | 144.4° |
| O17 | S13 | O16 | C15 | 118.7° | 123.1° |
| O17 | S13 | C15 | C19 | 0.8° | 4.4° |
| O17 | S13 | C15 | C18 | 179.3° | 176.2° |
| O16 | S13 | C15 | C19 | 119.1° | 130.4° |
| O16 | S13 | C15 | C18 | 60.7° | 49.0° |
| S13 | C15 | C19 | C18 | 179.9° | 179.5° |
| S13 | C15 | C19 | C22 | 179.8° | 179.9° |
| S13 | C15 | C19 | H19 | 0.2° | 0.3° |
| S13 | C15 | C18 | S20 | 179.8° | 179.9° |
| S13 | C15 | C18 | C21 | 0.3° | 0.3° |
| C15 | C19 | C22 | H19 | 180.0° | 179.6° |
| C15 | C19 | C22 | S20 | 0.0° | 0.3° |
| C15 | C19 | C22 | H22 | 180.0° | 179.7° |
| C19 | C15 | C18 | S20 | 0.1° | 0.5° |
| C19 | C15 | C18 | C21 | 179.9° | 179.8° |
| C18 | C15 | C19 | C22 | 0.1° | 0.6° |
| C18 | C15 | C19 | H19 | 179.9° | 179.8° |
| C15 | C18 | S20 | C22 | 0.0° | 0.2° |
| C15 | C18 | S20 | C21 | 179.9° | 179.8° |
| C15 | C18 | C21 | O24 | 179.8° | 5.8° |
| C15 | C18 | C21 | O23 | 0.2° | 174.2° |
| C19 | C22 | S20 | H22 | 180.0° | 180.0° |
| C19 | C22 | S20 | C18 | 0.0° | 0.0° |
| H19 | C19 | C22 | S20 | 180.0° | 180.0° |
| H19 | C19 | C22 | H22 | 0.0° | 0.0° |
| C22 | S20 | C18 | C21 | 179.9° | 180.0° |
| H22 | C22 | S20 | C18 | 180.0° | 180.0° |
| S20 | C18 | C21 | O24 | 0.2° | 173.9° |
| S20 | C18 | C21 | O23 | 179.9° | 6.2° |
| C18 | C21 | O24 | O23 | 180.0° | 180.0° |
| C18 | C21 | O24 | H24 | 179.9° | 31.8° |
| O23 | C21 | O24 | H24 | 0.0° | 148.2° |
| C2 | C4 | C6 | O1 | 180.0° | 179.4° |
| C2 | C4 | C6 | C7 | 0.2° | 0.5° |
| C2 | C4 | C6 | H6 | 179.8° | 179.8° |
| C4 | C2 | C3 | C5 | 0.2° | 0.2° |
| C4 | C2 | C3 | H3 | 179.8° | 179.8° |
| C2 | C4 | O1 | HO1 | 180.0° | 90.5° |
| C3 | C2 | C4 | C6 | 0.4° | 0.5° |
| C3 | C2 | C4 | O1 | 179.6° | 180.0° |
| C2 | C3 | C5 | C7 | 0.1° | 0.1° |
| C2 | C3 | C5 | H3 | 180.0° | 180.0° |
| C2 | C3 | C5 | H5 | 179.9° | 180.0° |
| C4 | C6 | C7 | H6 | 180.0° | 179.7° |
| C4 | C6 | C7 | C5 | 0.1° | 0.2° |
| C4 | C6 | C7 | C | 179.8° | 179.7° |
| C6 | C4 | O1 | HO1 | 0.1° | 90.0° |
| O1 | C4 | C6 | C7 | 179.8° | 180.0° |
| O1 | C4 | C6 | H6 | 0.2° | 0.3° |
| C6 | C7 | C5 | C | 179.9° | 180.0° |
| C6 | C7 | C5 | C3 | 0.2° | 0.1° |
| C6 | C7 | C5 | H5 | 179.8° | 180.0° |
| C6 | C7 | C | O | 179.7° | 180.0° |
| C6 | C7 | C | O25 | 0.4° | 0.0° |
| H6 | C6 | C7 | C5 | 179.9° | 179.9° |
| H6 | C6 | C7 | C | 0.2° | 0.0° |
| C7 | C5 | C3 | H5 | 180.0° | 179.9° |
| C7 | C5 | C3 | H3 | 179.9° | 179.9° |
| C5 | C7 | C | O | 0.4° | 0.1° |
| C5 | C7 | C | O25 | 179.5° | 180.0° |
| C | C7 | C5 | C3 | 179.7° | 179.9° |
| C | C7 | C5 | H5 | 0.3° | 0.0° |
| C7 | C | O | O25 | 179.9° | 180.0° |
| C7 | C | O | HO | 180.0° | 180.0° |
| H5 | C5 | C3 | H3 | 0.1° | 0.0° |
| O25 | C | O | HO | 0.1° | 0.1° |
