HST
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | N2 | sing | 1.40Å | 1.35Å | Aromatic |
| N1 | CB1 | sing | 1.35Å | 1.37Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N2 | N3 | doub | 1.29Å | 1.34Å | Aromatic |
| N3 | CB2 | sing | 1.35Å | 1.38Å | Aromatic |
| CB1 | CB2 | doub | 1.39Å | 1.39Å | Aromatic |
| CB1 | S | sing | 1.76Å | 1.75Å | |
| CB2 | CB3 | sing | 1.46Å | 1.53Å | |
| CB3 | O1 | doub | 1.22Å | 1.22Å | |
| CB3 | O2 | sing | 1.35Å | 1.36Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| S | C6 | sing | 1.81Å | 1.81Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.53Å | 1.55Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.53Å | 1.54Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | N1 | CB1 | 107.6° | 106.9° |
| N2 | N1 | HN1 | 126.2° | 126.5° |
| N1 | N2 | N3 | 109.8° | 109.0° |
| CB1 | N1 | HN1 | 126.2° | 126.5° |
| N1 | CB1 | CB2 | 108.1° | 106.3° |
| N1 | CB1 | S | 125.5° | 126.8° |
| N2 | N3 | CB2 | 108.2° | 109.7° |
| N3 | CB2 | CB1 | 106.3° | 108.0° |
| N3 | CB2 | CB3 | 122.6° | 125.9° |
| CB2 | CB1 | S | 122.9° | 126.8° |
| CB1 | CB2 | CB3 | 129.2° | 126.0° |
| CB1 | S | C6 | 105.9° | 100.0° |
| CB2 | CB3 | O1 | 123.0° | 120.0° |
| CB2 | CB3 | O2 | 114.3° | 120.0° |
| O1 | CB3 | O2 | 121.3° | 120.0° |
| CB3 | O2 | HO2 | 109.5° | 120.0° |
| S | C6 | C5 | 107.3° | 109.5° |
| S | C6 | C7 | 107.9° | 109.5° |
| S | C6 | H6 | 114.4° | 109.4° |
| C2 | C1 | H11 | 109.4° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C1 | C2 | C3 | 114.1° | 109.5° |
| C1 | C2 | H21 | 106.9° | 109.5° |
| C1 | C2 | H22 | 108.0° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.4° |
| H11 | C1 | H13 | 109.5° | 109.4° |
| H12 | C1 | H13 | 109.4° | 109.4° |
| C3 | C2 | H21 | 106.9° | 109.4° |
| C3 | C2 | H22 | 107.9° | 109.5° |
| C2 | C3 | C4 | 113.9° | 109.5° |
| C2 | C3 | H31 | 107.1° | 109.4° |
| C2 | C3 | H32 | 108.0° | 109.5° |
| H21 | C2 | H22 | 113.2° | 109.5° |
| C4 | C3 | H31 | 107.0° | 109.5° |
| C4 | C3 | H32 | 108.1° | 109.4° |
| C3 | C4 | C5 | 113.0° | 109.5° |
| C3 | C4 | H41 | 107.5° | 109.5° |
| C3 | C4 | H42 | 108.3° | 109.5° |
| H31 | C3 | H32 | 112.9° | 109.5° |
| C5 | C4 | H41 | 107.5° | 109.5° |
| C5 | C4 | H42 | 108.3° | 109.4° |
| C4 | C5 | C6 | 115.2° | 109.5° |
| C4 | C5 | H51 | 106.3° | 109.5° |
| C4 | C5 | H52 | 107.6° | 109.4° |
| H41 | C4 | H42 | 112.3° | 109.4° |
| C6 | C5 | H51 | 106.3° | 109.5° |
| C6 | C5 | H52 | 107.6° | 109.4° |
| C5 | C6 | C7 | 116.0° | 109.5° |
| C5 | C6 | H6 | 106.0° | 109.4° |
| H51 | C5 | H52 | 114.1° | 109.5° |
| C7 | C6 | H6 | 105.4° | 109.4° |
| C6 | C7 | C8 | 114.4° | 109.5° |
| C6 | C7 | H71 | 106.8° | 109.5° |
| C6 | C7 | H72 | 107.8° | 109.4° |
| C8 | C7 | H71 | 106.7° | 109.5° |
| C8 | C7 | H72 | 107.9° | 109.5° |
| C7 | C8 | C9 | 112.3° | 109.5° |
| C7 | C8 | H81 | 107.9° | 109.5° |
| C7 | C8 | H82 | 108.6° | 109.4° |
| H71 | C7 | H72 | 113.4° | 109.4° |
| C9 | C8 | H81 | 107.9° | 109.5° |
| C9 | C8 | H82 | 108.6° | 109.5° |
| C8 | C9 | C10 | 113.8° | 109.5° |
| C8 | C9 | H91 | 107.1° | 109.5° |
| C8 | C9 | H92 | 108.1° | 109.4° |
| H81 | C8 | H82 | 111.7° | 109.4° |
| C10 | C9 | H91 | 107.0° | 109.5° |
| C10 | C9 | H92 | 108.0° | 109.5° |
| C9 | C10 | C11 | 114.0° | 109.5° |
| C9 | C10 | H101 | 107.0° | 109.5° |
| C9 | C10 | H102 | 108.0° | 109.5° |
| H91 | C9 | H92 | 112.9° | 109.4° |
| C11 | C10 | H101 | 107.0° | 109.4° |
| C11 | C10 | H102 | 108.0° | 109.4° |
| C10 | C11 | H111 | 109.4° | 109.6° |
| C10 | C11 | H112 | 109.5° | 109.5° |
| C10 | C11 | H113 | 109.5° | 109.4° |
| H101 | C10 | H102 | 113.1° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.4° |
| H111 | C11 | H113 | 109.5° | 109.5° |
| H112 | C11 | H113 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | N1 | CB1 | HN1 | 180.0° | 179.9° |
| N1 | N2 | N3 | CB2 | 0.1° | 0.3° |
| N2 | N1 | CB1 | CB2 | 0.6° | 0.2° |
| N2 | N1 | CB1 | S | 158.7° | 180.0° |
| CB1 | N1 | N2 | N3 | 0.3° | 0.1° |
| N1 | CB1 | CB2 | N3 | 0.7° | 0.3° |
| N1 | CB1 | CB2 | S | 160.0° | 179.8° |
| N1 | CB1 | CB2 | CB3 | 164.1° | 180.0° |
| N1 | CB1 | S | C6 | 70.9° | 6.1° |
| HN1 | N1 | N2 | N3 | 179.7° | 179.9° |
| HN1 | N1 | CB1 | CB2 | 179.4° | 179.7° |
| HN1 | N1 | CB1 | S | 21.2° | 0.1° |
| N2 | N3 | CB2 | CB1 | 0.5° | 0.4° |
| N2 | N3 | CB2 | CB3 | 165.5° | 180.0° |
| N3 | CB2 | CB1 | CB3 | 164.8° | 179.7° |
| N3 | CB2 | CB1 | S | 159.3° | 179.9° |
| N3 | CB2 | CB3 | O1 | 11.1° | 180.0° |
| N3 | CB2 | CB3 | O2 | 177.5° | 0.1° |
| CB1 | CB2 | CB3 | O1 | 173.7° | 0.4° |
| CB1 | CB2 | CB3 | O2 | 19.9° | 179.6° |
| CB2 | CB1 | S | C6 | 85.6° | 174.2° |
| S | CB1 | CB2 | CB3 | 35.9° | 0.2° |
| CB1 | S | C6 | C5 | 80.5° | 84.1° |
| CB1 | S | C6 | C7 | 45.2° | 155.8° |
| CB1 | S | C6 | H6 | 162.1° | 35.9° |
| CB2 | CB3 | O1 | O2 | 165.5° | 180.0° |
| CB2 | CB3 | O2 | HO2 | 166.7° | 179.9° |
| O1 | CB3 | O2 | HO2 | 0.0° | 0.0° |
| S | C6 | C5 | C4 | 119.2° | 66.0° |
| S | C6 | C5 | C7 | 120.7° | 120.1° |
| S | C6 | C5 | H6 | 122.7° | 120.0° |
| S | C6 | C5 | H51 | 123.3° | 173.9° |
| S | C6 | C5 | H52 | 0.8° | 54.0° |
| S | C6 | C7 | H6 | 122.6° | 119.9° |
| S | C6 | C7 | C8 | 118.3° | 59.9° |
| S | C6 | C7 | H71 | 0.5° | 180.0° |
| S | C6 | C7 | H72 | 121.7° | 60.1° |
| C2 | C1 | H11 | H12 | 120.0° | 120.1° |
| C2 | C1 | H11 | H13 | 120.0° | 120.0° |
| C2 | C1 | H12 | H13 | 120.0° | 120.0° |
| C1 | C2 | C3 | H21 | 118.0° | 120.0° |
| C1 | C2 | C3 | H22 | 120.0° | 120.0° |
| C1 | C2 | H21 | H22 | 118.7° | 120.0° |
| C1 | C2 | C3 | C4 | 55.6° | 179.9° |
| C1 | C2 | C3 | H31 | 173.7° | 60.0° |
| C1 | C2 | C3 | H32 | 64.4° | 60.0° |
| H11 | C1 | H12 | H13 | 120.0° | 119.9° |
| H11 | C1 | C2 | C3 | 85.2° | 180.0° |
| H11 | C1 | C2 | H21 | 156.9° | 60.0° |
| H11 | C1 | C2 | H22 | 34.8° | 60.0° |
| H12 | C1 | C2 | C3 | 154.8° | 60.0° |
| H12 | C1 | C2 | H21 | 36.8° | 60.0° |
| H12 | C1 | C2 | H22 | 85.2° | 180.0° |
| H13 | C1 | C2 | C3 | 34.8° | 60.0° |
| H13 | C1 | C2 | H21 | 83.2° | 180.0° |
| H13 | C1 | C2 | H22 | 154.8° | 60.0° |
| C3 | C2 | H21 | H22 | 118.7° | 120.0° |
| C2 | C3 | C4 | H31 | 118.1° | 120.0° |
| C2 | C3 | C4 | H32 | 120.0° | 120.0° |
| C2 | C3 | H31 | H32 | 118.8° | 120.0° |
| C2 | C3 | C4 | C5 | 138.7° | 179.9° |
| C2 | C3 | C4 | H41 | 102.8° | 59.9° |
| C2 | C3 | C4 | H42 | 18.7° | 60.0° |
| H21 | C2 | C3 | C4 | 62.4° | 60.0° |
| H21 | C2 | C3 | H31 | 55.7° | 180.0° |
| H21 | C2 | C3 | H32 | 177.6° | 60.0° |
| H22 | C2 | C3 | C4 | 175.6° | 60.0° |
| H22 | C2 | C3 | H31 | 66.4° | 60.0° |
| H22 | C2 | C3 | H32 | 55.6° | 180.0° |
| C4 | C3 | H31 | H32 | 118.8° | 119.9° |
| C3 | C4 | C5 | H41 | 118.5° | 120.1° |
| C3 | C4 | C5 | H42 | 120.0° | 120.0° |
| C3 | C4 | H41 | H42 | 119.0° | 120.0° |
| C3 | C4 | C5 | C6 | 33.8° | 178.4° |
| C3 | C4 | C5 | H51 | 151.2° | 58.3° |
| C3 | C4 | C5 | H52 | 86.2° | 61.7° |
| H31 | C3 | C4 | C5 | 20.6° | 59.9° |
| H31 | C3 | C4 | H41 | 139.1° | 180.0° |
| H31 | C3 | C4 | H42 | 99.4° | 60.0° |
| H32 | C3 | C4 | C5 | 101.3° | 60.0° |
| H32 | C3 | C4 | H41 | 17.2° | 60.1° |
| H32 | C3 | C4 | H42 | 138.7° | 180.0° |
| C5 | C4 | H41 | H42 | 119.0° | 119.9° |
| C4 | C5 | C6 | H51 | 117.4° | 120.1° |
| C4 | C5 | C6 | H52 | 120.0° | 119.9° |
| C4 | C5 | H51 | H52 | 118.4° | 120.0° |
| C4 | C5 | C6 | C7 | 120.0° | 173.9° |
| C4 | C5 | C6 | H6 | 3.5° | 54.0° |
| H41 | C4 | C5 | C6 | 84.7° | 61.4° |
| H41 | C4 | C5 | H51 | 32.7° | 178.5° |
| H41 | C4 | C5 | H52 | 155.3° | 58.5° |
| H42 | C4 | C5 | C6 | 153.8° | 58.4° |
| H42 | C4 | C5 | H51 | 88.8° | 61.7° |
| H42 | C4 | C5 | H52 | 33.8° | 178.3° |
| C6 | C5 | H51 | H52 | 118.4° | 119.9° |
| C5 | C6 | C7 | H6 | 117.0° | 119.9° |
| C5 | C6 | C7 | C8 | 2.1° | 180.0° |
| C5 | C6 | C7 | H71 | 119.9° | 59.9° |
| C5 | C6 | C7 | H72 | 117.9° | 60.0° |
| H51 | C5 | C6 | C7 | 2.6° | 53.9° |
| H51 | C5 | C6 | H6 | 114.0° | 66.1° |
| H52 | C5 | C6 | C7 | 120.0° | 66.1° |
| H52 | C5 | C6 | H6 | 123.4° | 173.9° |
| C6 | C7 | C8 | H71 | 117.8° | 120.1° |
| C6 | C7 | C8 | H72 | 120.0° | 120.0° |
| C6 | C7 | H71 | H72 | 118.6° | 119.9° |
| C6 | C7 | C8 | C9 | 127.1° | 180.0° |
| C6 | C7 | C8 | H81 | 8.3° | 59.9° |
| C6 | C7 | C8 | H82 | 112.8° | 60.0° |
| H6 | C6 | C7 | C8 | 119.0° | 60.0° |
| H6 | C6 | C7 | H71 | 123.1° | 60.1° |
| H6 | C6 | C7 | H72 | 1.0° | 180.0° |
| C8 | C7 | H71 | H72 | 118.6° | 120.0° |
| C7 | C8 | C9 | H81 | 118.8° | 120.1° |
| C7 | C8 | C9 | H82 | 120.0° | 120.0° |
| C7 | C8 | H81 | H82 | 119.2° | 119.9° |
| C7 | C8 | C9 | C10 | 121.8° | 180.0° |
| C7 | C8 | C9 | H91 | 3.7° | 59.9° |
| C7 | C8 | C9 | H92 | 118.2° | 60.0° |
| H71 | C7 | C8 | C9 | 115.0° | 59.9° |
| H71 | C7 | C8 | H81 | 126.2° | 180.0° |
| H71 | C7 | C8 | H82 | 5.0° | 60.1° |
| H72 | C7 | C8 | C9 | 7.1° | 60.0° |
| H72 | C7 | C8 | H81 | 111.6° | 60.1° |
| H72 | C7 | C8 | H82 | 127.2° | 180.0° |
| C9 | C8 | H81 | H82 | 119.3° | 120.0° |
| C8 | C9 | C10 | H91 | 118.1° | 120.1° |
| C8 | C9 | C10 | H92 | 120.0° | 120.0° |
| C8 | C9 | H91 | H92 | 118.8° | 119.9° |
| C8 | C9 | C10 | C11 | 136.1° | 180.0° |
| C8 | C9 | C10 | H101 | 105.9° | 60.0° |
| C8 | C9 | C10 | H102 | 16.1° | 60.0° |
| H81 | C8 | C9 | C10 | 119.4° | 60.0° |
| H81 | C8 | C9 | H91 | 122.5° | 180.0° |
| H81 | C8 | C9 | H92 | 0.6° | 60.0° |
| H82 | C8 | C9 | C10 | 1.8° | 60.0° |
| H82 | C8 | C9 | H91 | 116.3° | 60.1° |
| H82 | C8 | C9 | H92 | 121.8° | 180.0° |
| C10 | C9 | H91 | H92 | 118.8° | 120.0° |
| C9 | C10 | C11 | H101 | 118.0° | 120.0° |
| C9 | C10 | C11 | H102 | 120.0° | 120.0° |
| C9 | C10 | H101 | H102 | 118.8° | 120.0° |
| C9 | C10 | C11 | H111 | 54.2° | 180.0° |
| C9 | C10 | C11 | H112 | 65.8° | 59.9° |
| C9 | C10 | C11 | H113 | 174.2° | 60.0° |
| H91 | C9 | C10 | C11 | 18.0° | 60.0° |
| H91 | C9 | C10 | H101 | 136.0° | 180.0° |
| H91 | C9 | C10 | H102 | 102.0° | 60.0° |
| H92 | C9 | C10 | C11 | 103.9° | 60.0° |
| H92 | C9 | C10 | H101 | 14.1° | 60.0° |
| H92 | C9 | C10 | H102 | 136.1° | 180.0° |
| C11 | C10 | H101 | H102 | 118.7° | 119.9° |
| C10 | C11 | H111 | H112 | 120.0° | 120.1° |
| C10 | C11 | H111 | H113 | 120.0° | 120.0° |
| C10 | C11 | H112 | H113 | 120.0° | 119.9° |
| H101 | C10 | C11 | H111 | 172.2° | 60.0° |
| H101 | C10 | C11 | H112 | 52.3° | 180.0° |
| H101 | C10 | C11 | H113 | 67.7° | 60.1° |
| H102 | C10 | C11 | H111 | 65.8° | 60.0° |
| H102 | C10 | C11 | H112 | 174.2° | 60.1° |
| H102 | C10 | C11 | H113 | 54.2° | 180.0° |
| H111 | C11 | H112 | H113 | 120.0° | 119.9° |
