HFS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.36Å | 1.22Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C1 | N1 | sing | 1.32Å | 1.42Å | Aromatic |
| C1 | C9 | doub | 1.41Å | 1.49Å | Aromatic |
| N1 | C2 | doub | 1.33Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.36Å | 1.46Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.41Å | 1.47Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.40Å | 1.53Å | Aromatic |
| C4 | C9 | sing | 1.42Å | 1.53Å | Aromatic |
| C5 | C6 | doub | 1.36Å | 1.47Å | Aromatic |
| C5 | S1 | sing | 1.76Å | 1.81Å | |
| C6 | C7 | sing | 1.39Å | 1.46Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | doub | 1.36Å | 1.47Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | sing | 1.40Å | 1.45Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| S1 | O2 | doub | 1.42Å | 1.44Å | |
| S1 | O3 | doub | 1.42Å | 1.44Å | |
| S1 | N2 | sing | 1.66Å | 1.80Å | |
| N2 | C10 | sing | 1.51Å | 1.49Å | |
| N2 | C14 | sing | 1.44Å | 1.49Å | |
| C10 | C11 | sing | 1.47Å | 1.53Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C11 | C12 | sing | 1.52Å | 1.53Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C12 | N3 | sing | 1.44Å | 1.48Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| N3 | C13 | sing | 1.49Å | 1.48Å | |
| N3 | HN3 | sing | 1.01Å | 1.02Å | |
| C13 | C14 | sing | 1.54Å | 1.53Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| C14 | H141 | sing | 1.09Å | 1.11Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | HO1 | 123.1° | 106.8° |
| O1 | C1 | N1 | 123.1° | 120.1° |
| O1 | C1 | C9 | 119.1° | 120.1° |
| N1 | C1 | C9 | 117.5° | 119.8° |
| C1 | N1 | C2 | 126.6° | 122.7° |
| C1 | C9 | C4 | 117.9° | 118.5° |
| C1 | C9 | C8 | 121.8° | 122.1° |
| N1 | C2 | C3 | 118.7° | 122.0° |
| N1 | C2 | H2 | 118.9° | 119.0° |
| C3 | C2 | H2 | 122.4° | 119.0° |
| C2 | C3 | C4 | 119.4° | 118.8° |
| C2 | C3 | H3 | 119.8° | 120.6° |
| C4 | C3 | H3 | 120.8° | 120.5° |
| C3 | C4 | C5 | 122.5° | 122.2° |
| C3 | C4 | C9 | 119.8° | 118.2° |
| C5 | C4 | C9 | 117.7° | 119.6° |
| C4 | C5 | C6 | 119.3° | 119.5° |
| C4 | C5 | S1 | 125.1° | 120.2° |
| C4 | C9 | C8 | 120.3° | 119.4° |
| C6 | C5 | S1 | 115.6° | 120.3° |
| C5 | C6 | C7 | 121.2° | 121.0° |
| C5 | C6 | H6 | 119.9° | 119.5° |
| C5 | S1 | O2 | 110.7° | 105.8° |
| C5 | S1 | O3 | 108.0° | 105.8° |
| C5 | S1 | N2 | 111.3° | 107.4° |
| C7 | C6 | H6 | 118.9° | 119.5° |
| C6 | C7 | C8 | 120.9° | 121.1° |
| C6 | C7 | H7 | 119.1° | 119.5° |
| C8 | C7 | H7 | 120.0° | 119.5° |
| C7 | C8 | C9 | 120.7° | 119.5° |
| C7 | C8 | H8 | 120.3° | 120.2° |
| C9 | C8 | H8 | 119.1° | 120.2° |
| O2 | S1 | O3 | 116.4° | 125.4° |
| O2 | S1 | N2 | 102.2° | 105.7° |
| O3 | S1 | N2 | 108.1° | 105.7° |
| S1 | N2 | C10 | 124.6° | 120.9° |
| S1 | N2 | C14 | 118.4° | 120.9° |
| C10 | N2 | C14 | 113.7° | 118.2° |
| N2 | C10 | C11 | 110.0° | 105.5° |
| N2 | C10 | H101 | 112.0° | 110.2° |
| N2 | C10 | H102 | 112.0° | 110.3° |
| N2 | C14 | C13 | 116.9° | 117.8° |
| N2 | C14 | H141 | 109.6° | 107.7° |
| N2 | C14 | H142 | 109.5° | 107.6° |
| C11 | C10 | H101 | 112.0° | 110.2° |
| C11 | C10 | H102 | 112.0° | 110.2° |
| C10 | C11 | C12 | 111.5° | 114.6° |
| C10 | C11 | H111 | 111.4° | 108.4° |
| C10 | C11 | H112 | 111.5° | 108.4° |
| H101 | C10 | H102 | 98.5° | 110.3° |
| C12 | C11 | H111 | 111.4° | 108.5° |
| C12 | C11 | H112 | 111.5° | 108.5° |
| C11 | C12 | N3 | 112.4° | 104.1° |
| C11 | C12 | H121 | 111.1° | 110.5° |
| C11 | C12 | H122 | 111.2° | 110.5° |
| H111 | C11 | H112 | 98.9° | 108.3° |
| N3 | C12 | H121 | 111.1° | 110.5° |
| N3 | C12 | H122 | 111.1° | 110.5° |
| C12 | N3 | C13 | 109.5° | 107.1° |
| C12 | N3 | HN3 | 112.3° | 106.7° |
| H121 | C12 | H122 | 99.2° | 110.5° |
| C13 | N3 | HN3 | 112.2° | 106.7° |
| N3 | C13 | C14 | 116.8° | 111.3° |
| N3 | C13 | H131 | 109.5° | 109.1° |
| N3 | C13 | H132 | 109.6° | 109.1° |
| C14 | C13 | H131 | 109.5° | 109.2° |
| C14 | C13 | H132 | 109.5° | 109.1° |
| C13 | C14 | H141 | 109.5° | 107.9° |
| C13 | C14 | H142 | 109.5° | 107.8° |
| H131 | C13 | H132 | 100.6° | 109.0° |
| H141 | C14 | H142 | 100.6° | 107.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N1 | C9 | 174.2° | 179.8° |
| O1 | C1 | N1 | C2 | 174.5° | 179.9° |
| O1 | C1 | C9 | C4 | 174.1° | 179.8° |
| O1 | C1 | C9 | C8 | 4.7° | 0.3° |
| HO1 | O1 | C1 | N1 | 179.9° | 90.0° |
| HO1 | O1 | C1 | C9 | 5.9° | 90.3° |
| C1 | N1 | C2 | C3 | 0.5° | 0.1° |
| C1 | N1 | C2 | H2 | 179.6° | 180.0° |
| N1 | C1 | C9 | C4 | 0.4° | 0.4° |
| N1 | C1 | C9 | C8 | 179.1° | 180.0° |
| C9 | C1 | N1 | C2 | 0.3° | 0.2° |
| C1 | C9 | C4 | C3 | 0.8° | 0.5° |
| C1 | C9 | C4 | C5 | 177.7° | 179.8° |
| C1 | C9 | C4 | C8 | 178.8° | 179.6° |
| C1 | C9 | C8 | C7 | 178.0° | 179.5° |
| C1 | C9 | C8 | H8 | 2.0° | 0.5° |
| N1 | C2 | C3 | H2 | 180.0° | 179.9° |
| N1 | C2 | C3 | C4 | 0.0° | 0.0° |
| N1 | C2 | C3 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 177.8° | 180.0° |
| C2 | C3 | C4 | C9 | 0.6° | 0.2° |
| H2 | C2 | C3 | C4 | 179.9° | 179.9° |
| H2 | C2 | C3 | H3 | 0.0° | 0.0° |
| C3 | C4 | C5 | C9 | 178.4° | 179.7° |
| C3 | C4 | C5 | C6 | 179.0° | 179.7° |
| C3 | C4 | C5 | S1 | 0.0° | 0.3° |
| C3 | C4 | C9 | C8 | 179.6° | 180.0° |
| H3 | C3 | C4 | C5 | 2.2° | 0.1° |
| H3 | C3 | C4 | C9 | 179.4° | 179.8° |
| C4 | C5 | C6 | S1 | 179.1° | 179.4° |
| C4 | C5 | C6 | C7 | 0.3° | 0.6° |
| C4 | C5 | C6 | H6 | 179.7° | 179.7° |
| C5 | C4 | C9 | C8 | 1.1° | 0.3° |
| C4 | C5 | S1 | O2 | 56.6° | 53.6° |
| C4 | C5 | S1 | O3 | 71.9° | 81.2° |
| C4 | C5 | S1 | N2 | 169.6° | 166.2° |
| C9 | C4 | C5 | C6 | 0.6° | 0.5° |
| C9 | C4 | C5 | S1 | 178.4° | 179.9° |
| C4 | C9 | C8 | C7 | 0.8° | 0.0° |
| C4 | C9 | C8 | H8 | 179.2° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.7° |
| C5 | C6 | C7 | C8 | 0.6° | 0.3° |
| C5 | C6 | C7 | H7 | 179.4° | 179.7° |
| C6 | C5 | S1 | O2 | 122.4° | 127.0° |
| C6 | C5 | S1 | O3 | 109.1° | 98.2° |
| C6 | C5 | S1 | N2 | 9.5° | 14.4° |
| S1 | C5 | C6 | C7 | 179.4° | 180.0° |
| S1 | C5 | C6 | H6 | 0.6° | 0.3° |
| C5 | S1 | O2 | O3 | 123.8° | 123.2° |
| C5 | S1 | O2 | N2 | 118.6° | 113.7° |
| C5 | S1 | O3 | N2 | 120.5° | 113.7° |
| C5 | S1 | N2 | C10 | 71.9° | 94.1° |
| C5 | S1 | N2 | C14 | 86.3° | 86.1° |
| C6 | C7 | C8 | H7 | 179.9° | 180.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C6 | C7 | C8 | H8 | 179.9° | 180.0° |
| H6 | C6 | C7 | C8 | 179.4° | 180.0° |
| H6 | C6 | C7 | H7 | 0.6° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| H7 | C7 | C8 | C9 | 180.0° | 180.0° |
| H7 | C7 | C8 | H8 | 0.1° | 0.1° |
| O2 | S1 | O3 | N2 | 114.3° | 123.1° |
| O2 | S1 | N2 | C10 | 169.9° | 153.3° |
| O2 | S1 | N2 | C14 | 31.9° | 26.5° |
| O3 | S1 | N2 | C10 | 46.5° | 18.5° |
| O3 | S1 | N2 | C14 | 155.3° | 161.3° |
| S1 | N2 | C10 | C14 | 159.1° | 179.8° |
| S1 | N2 | C10 | C11 | 110.9° | 115.0° |
| S1 | N2 | C10 | H101 | 14.4° | 126.0° |
| S1 | N2 | C10 | H102 | 123.9° | 4.0° |
| S1 | N2 | C14 | C13 | 141.6° | 91.2° |
| S1 | N2 | C14 | H141 | 93.1° | 31.0° |
| S1 | N2 | C14 | H142 | 16.3° | 146.8° |
| N2 | C10 | C11 | H101 | 125.2° | 119.0° |
| N2 | C10 | C11 | H102 | 125.3° | 119.0° |
| N2 | C10 | H101 | H102 | 117.9° | 122.0° |
| N2 | C10 | C11 | C12 | 72.6° | 57.9° |
| N2 | C10 | C11 | H111 | 52.7° | 179.3° |
| N2 | C10 | C11 | H112 | 162.1° | 63.4° |
| C10 | N2 | C14 | C13 | 57.9° | 88.6° |
| C10 | N2 | C14 | H141 | 67.4° | 149.2° |
| C10 | N2 | C14 | H142 | 176.8° | 33.5° |
| C14 | N2 | C10 | C11 | 90.1° | 64.8° |
| C14 | N2 | C10 | H101 | 144.7° | 54.2° |
| C14 | N2 | C10 | H102 | 35.2° | 176.2° |
| N2 | C14 | C13 | N3 | 17.5° | 42.8° |
| N2 | C14 | C13 | H141 | 125.3° | 122.1° |
| N2 | C14 | C13 | H142 | 125.3° | 121.9° |
| N2 | C14 | C13 | H131 | 142.7° | 163.3° |
| N2 | C14 | C13 | H132 | 107.8° | 77.7° |
| N2 | C14 | H141 | H142 | 115.3° | 115.7° |
| C11 | C10 | H101 | H102 | 117.9° | 122.0° |
| C10 | C11 | C12 | H111 | 125.2° | 121.3° |
| C10 | C11 | C12 | H112 | 125.3° | 121.3° |
| C10 | C11 | H111 | H112 | 117.4° | 117.5° |
| C10 | C11 | C12 | N3 | 68.6° | 95.9° |
| C10 | C11 | C12 | H121 | 166.1° | 22.8° |
| C10 | C11 | C12 | H122 | 56.6° | 145.4° |
| H101 | C10 | C11 | C12 | 162.2° | 61.0° |
| H101 | C10 | C11 | H111 | 72.6° | 60.3° |
| H101 | C10 | C11 | H112 | 36.9° | 177.6° |
| H102 | C10 | C11 | C12 | 52.7° | 177.0° |
| H102 | C10 | C11 | H111 | 177.9° | 61.7° |
| H102 | C10 | C11 | H112 | 72.6° | 55.6° |
| C12 | C11 | H111 | H112 | 117.4° | 117.5° |
| C11 | C12 | N3 | H121 | 125.2° | 118.7° |
| C11 | C12 | N3 | H122 | 125.3° | 118.7° |
| C11 | C12 | H121 | H122 | 117.1° | 122.7° |
| C11 | C12 | N3 | C13 | 86.9° | 101.3° |
| C11 | C12 | N3 | HN3 | 147.8° | 144.7° |
| H111 | C11 | C12 | N3 | 56.6° | 142.8° |
| H111 | C11 | C12 | H121 | 68.6° | 98.6° |
| H111 | C11 | C12 | H122 | 178.1° | 24.1° |
| H112 | C11 | C12 | N3 | 166.1° | 25.4° |
| H112 | C11 | C12 | H121 | 40.9° | 144.1° |
| H112 | C11 | C12 | H122 | 68.7° | 93.3° |
| N3 | C12 | H121 | H122 | 117.0° | 122.6° |
| C12 | N3 | C13 | HN3 | 125.3° | 114.0° |
| C12 | N3 | C13 | C14 | 79.5° | 39.0° |
| C12 | N3 | C13 | H131 | 155.2° | 81.6° |
| C12 | N3 | C13 | H132 | 45.7° | 159.4° |
| H121 | C12 | N3 | C13 | 147.8° | 17.4° |
| H121 | C12 | N3 | HN3 | 22.6° | 96.6° |
| H122 | C12 | N3 | C13 | 38.4° | 140.0° |
| H122 | C12 | N3 | HN3 | 86.9° | 26.1° |
| N3 | C13 | C14 | H131 | 125.2° | 120.5° |
| N3 | C13 | C14 | H132 | 125.3° | 120.4° |
| N3 | C13 | H131 | H132 | 115.4° | 119.1° |
| N3 | C13 | C14 | H141 | 142.8° | 164.8° |
| N3 | C13 | C14 | H142 | 107.8° | 79.2° |
| HN3 | N3 | C13 | C14 | 155.1° | 153.0° |
| HN3 | N3 | C13 | H131 | 29.9° | 32.4° |
| HN3 | N3 | C13 | H132 | 79.6° | 86.6° |
| C14 | C13 | H131 | H132 | 115.3° | 119.1° |
| C13 | C14 | H141 | H142 | 115.3° | 116.1° |
| H131 | C13 | C14 | H141 | 92.0° | 74.7° |
| H131 | C13 | C14 | H142 | 17.4° | 41.3° |
| H132 | C13 | C14 | H141 | 17.5° | 44.4° |
| H132 | C13 | C14 | H142 | 126.9° | 160.4° |
