SHH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | N1 | sing | 1.42Å | 1.40Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| O2 | C1 | doub | 1.21Å | 1.20Å | |
| N1 | C1 | sing | 1.35Å | 1.37Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C1 | C2 | sing | 1.51Å | 1.45Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C5 | H52 | sing | 1.09Å | 1.11Å | |
| C6 | C7 | sing | 1.53Å | 1.51Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| C7 | C8 | sing | 1.51Å | 1.50Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C8 | O3 | doub | 1.21Å | 1.22Å | |
| C8 | N2 | sing | 1.35Å | 1.35Å | |
| N2 | C9 | sing | 1.40Å | 1.51Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| C9 | C10 | doub | 1.39Å | 1.44Å | Aromatic |
| C9 | C14 | sing | 1.39Å | 1.44Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.47Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | doub | 1.38Å | 1.43Å | Aromatic |
| C11 | H111 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | sing | 1.38Å | 1.47Å | Aromatic |
| C12 | H121 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | doub | 1.38Å | 1.48Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | O1 | HO1 | 119.2° | 106.8° |
| O1 | N1 | C1 | 119.2° | 120.0° |
| O1 | N1 | HN1 | 121.6° | 120.0° |
| O2 | C1 | N1 | 120.8° | 120.0° |
| O2 | C1 | C2 | 121.7° | 120.0° |
| C1 | N1 | HN1 | 119.2° | 120.0° |
| N1 | C1 | C2 | 116.9° | 120.0° |
| C1 | C2 | C3 | 114.4° | 109.5° |
| C1 | C2 | H21 | 110.4° | 109.5° |
| C1 | C2 | H22 | 110.5° | 109.5° |
| C3 | C2 | H21 | 110.4° | 109.5° |
| C3 | C2 | H22 | 110.4° | 109.4° |
| C2 | C3 | C4 | 111.2° | 109.5° |
| C2 | C3 | H31 | 111.6° | 109.5° |
| C2 | C3 | H32 | 111.6° | 109.4° |
| H21 | C2 | H22 | 99.8° | 109.5° |
| C4 | C3 | H31 | 111.5° | 109.5° |
| C4 | C3 | H32 | 111.5° | 109.4° |
| C3 | C4 | C5 | 109.4° | 109.5° |
| C3 | C4 | H41 | 112.3° | 109.5° |
| C3 | C4 | H42 | 112.3° | 109.4° |
| H31 | C3 | H32 | 98.9° | 109.4° |
| C5 | C4 | H41 | 112.2° | 109.5° |
| C5 | C4 | H42 | 112.2° | 109.4° |
| C4 | C5 | C6 | 104.4° | 109.5° |
| C4 | C5 | H51 | 114.1° | 109.5° |
| C4 | C5 | H52 | 114.1° | 109.4° |
| H41 | C4 | H42 | 98.2° | 109.4° |
| C6 | C5 | H51 | 114.1° | 109.5° |
| C6 | C5 | H52 | 114.1° | 109.5° |
| C5 | C6 | C7 | 111.3° | 109.5° |
| C5 | C6 | H61 | 111.6° | 109.5° |
| C5 | C6 | H62 | 111.5° | 109.5° |
| H51 | C5 | H52 | 96.4° | 109.4° |
| C7 | C6 | H61 | 111.5° | 109.5° |
| C7 | C6 | H62 | 111.5° | 109.4° |
| C6 | C7 | C8 | 109.7° | 109.5° |
| C6 | C7 | H71 | 112.1° | 109.5° |
| C6 | C7 | H72 | 112.1° | 109.4° |
| H61 | C6 | H62 | 98.8° | 109.4° |
| C8 | C7 | H71 | 112.1° | 109.5° |
| C8 | C7 | H72 | 112.1° | 109.4° |
| C7 | C8 | O3 | 125.2° | 120.0° |
| C7 | C8 | N2 | 111.4° | 120.0° |
| H71 | C7 | H72 | 98.3° | 109.5° |
| O3 | C8 | N2 | 123.4° | 120.0° |
| C8 | N2 | C9 | 132.6° | 120.0° |
| C8 | N2 | HN2 | 106.3° | 120.0° |
| C9 | N2 | HN2 | 121.2° | 120.0° |
| N2 | C9 | C10 | 116.0° | 120.1° |
| N2 | C9 | C14 | 122.9° | 120.1° |
| C10 | C9 | C14 | 121.1° | 119.9° |
| C9 | C10 | C11 | 120.0° | 119.9° |
| C9 | C10 | H101 | 119.0° | 120.0° |
| C9 | C14 | C13 | 117.4° | 119.9° |
| C9 | C14 | H141 | 120.1° | 120.0° |
| C11 | C10 | H101 | 121.0° | 120.0° |
| C10 | C11 | C12 | 121.6° | 120.1° |
| C10 | C11 | H111 | 120.7° | 120.0° |
| C12 | C11 | H111 | 117.7° | 119.9° |
| C11 | C12 | C13 | 117.4° | 120.1° |
| C11 | C12 | H121 | 119.8° | 120.0° |
| C13 | C12 | H121 | 122.8° | 119.9° |
| C12 | C13 | C14 | 122.4° | 120.1° |
| C12 | C13 | H131 | 118.4° | 120.0° |
| C14 | C13 | H131 | 119.2° | 119.9° |
| C13 | C14 | H141 | 122.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | N1 | C1 | O2 | 42.0° | 0.0° |
| O1 | N1 | C1 | HN1 | 180.0° | 179.9° |
| O1 | N1 | C1 | C2 | 129.6° | 180.0° |
| HO1 | O1 | N1 | C1 | 179.9° | 179.9° |
| HO1 | O1 | N1 | HN1 | 0.0° | 0.0° |
| O2 | C1 | N1 | C2 | 171.6° | 180.0° |
| O2 | C1 | N1 | HN1 | 138.0° | 179.9° |
| O2 | C1 | C2 | C3 | 73.6° | 0.0° |
| O2 | C1 | C2 | H21 | 161.1° | 120.0° |
| O2 | C1 | C2 | H22 | 51.6° | 120.0° |
| N1 | C1 | C2 | C3 | 114.9° | 180.0° |
| N1 | C1 | C2 | H21 | 10.4° | 60.0° |
| N1 | C1 | C2 | H22 | 119.8° | 60.1° |
| HN1 | N1 | C1 | C2 | 50.4° | 0.1° |
| C1 | C2 | C3 | H21 | 125.3° | 120.1° |
| C1 | C2 | C3 | H22 | 125.3° | 120.0° |
| C1 | C2 | H21 | H22 | 116.3° | 120.1° |
| C1 | C2 | C3 | C4 | 178.2° | 180.0° |
| C1 | C2 | C3 | H31 | 56.6° | 59.9° |
| C1 | C2 | C3 | H32 | 53.0° | 60.0° |
| C3 | C2 | H21 | H22 | 116.2° | 119.9° |
| C2 | C3 | C4 | H31 | 125.2° | 120.1° |
| C2 | C3 | C4 | H32 | 125.3° | 120.0° |
| C2 | C3 | H31 | H32 | 117.5° | 120.0° |
| C2 | C3 | C4 | C5 | 91.7° | 180.0° |
| C2 | C3 | C4 | H41 | 143.1° | 59.9° |
| C2 | C3 | C4 | H42 | 33.6° | 60.0° |
| H21 | C2 | C3 | C4 | 52.9° | 59.9° |
| H21 | C2 | C3 | H31 | 178.1° | 180.0° |
| H21 | C2 | C3 | H32 | 72.3° | 60.0° |
| H22 | C2 | C3 | C4 | 56.5° | 60.0° |
| H22 | C2 | C3 | H31 | 68.7° | 60.1° |
| H22 | C2 | C3 | H32 | 178.3° | 180.0° |
| C4 | C3 | H31 | H32 | 117.5° | 119.9° |
| C3 | C4 | C5 | H41 | 125.3° | 120.1° |
| C3 | C4 | C5 | H42 | 125.3° | 119.9° |
| C3 | C4 | H41 | H42 | 118.2° | 119.9° |
| C3 | C4 | C5 | C6 | 153.9° | 180.0° |
| C3 | C4 | C5 | H51 | 80.9° | 59.9° |
| C3 | C4 | C5 | H52 | 28.7° | 60.0° |
| H31 | C3 | C4 | C5 | 33.6° | 59.9° |
| H31 | C3 | C4 | H41 | 91.7° | 180.0° |
| H31 | C3 | C4 | H42 | 158.8° | 60.1° |
| H32 | C3 | C4 | C5 | 143.1° | 60.0° |
| H32 | C3 | C4 | H41 | 17.8° | 60.1° |
| H32 | C3 | C4 | H42 | 91.7° | 180.0° |
| C5 | C4 | H41 | H42 | 118.1° | 120.0° |
| C4 | C5 | C6 | H51 | 125.2° | 120.1° |
| C4 | C5 | C6 | H52 | 125.3° | 119.9° |
| C4 | C5 | H51 | H52 | 120.1° | 119.9° |
| C4 | C5 | C6 | C7 | 156.9° | 180.0° |
| C4 | C5 | C6 | H61 | 77.8° | 59.9° |
| C4 | C5 | C6 | H62 | 31.6° | 60.1° |
| H41 | C4 | C5 | C6 | 28.6° | 59.9° |
| H41 | C4 | C5 | H51 | 153.8° | 180.0° |
| H41 | C4 | C5 | H52 | 96.6° | 60.0° |
| H42 | C4 | C5 | C6 | 80.8° | 60.1° |
| H42 | C4 | C5 | H51 | 44.4° | 60.0° |
| H42 | C4 | C5 | H52 | 154.0° | 180.0° |
| C6 | C5 | H51 | H52 | 120.0° | 120.0° |
| C5 | C6 | C7 | H61 | 125.3° | 120.1° |
| C5 | C6 | C7 | H62 | 125.3° | 120.0° |
| C5 | C6 | H61 | H62 | 117.5° | 120.0° |
| C5 | C6 | C7 | C8 | 110.7° | 180.0° |
| C5 | C6 | C7 | H71 | 124.0° | 59.9° |
| C5 | C6 | C7 | H72 | 14.6° | 60.1° |
| H51 | C5 | C6 | C7 | 31.7° | 59.9° |
| H51 | C5 | C6 | H61 | 156.9° | 180.0° |
| H51 | C5 | C6 | H62 | 93.6° | 60.0° |
| H52 | C5 | C6 | C7 | 77.8° | 60.1° |
| H52 | C5 | C6 | H61 | 47.4° | 60.0° |
| H52 | C5 | C6 | H62 | 156.9° | 180.0° |
| C7 | C6 | H61 | H62 | 117.4° | 119.9° |
| C6 | C7 | C8 | H71 | 125.2° | 120.1° |
| C6 | C7 | C8 | H72 | 125.3° | 120.0° |
| C6 | C7 | H71 | H72 | 118.0° | 120.0° |
| C6 | C7 | C8 | O3 | 58.4° | 0.1° |
| C6 | C7 | C8 | N2 | 123.0° | 179.9° |
| H61 | C6 | C7 | C8 | 14.6° | 59.9° |
| H61 | C6 | C7 | H71 | 110.7° | 179.9° |
| H61 | C6 | C7 | H72 | 139.9° | 60.1° |
| H62 | C6 | C7 | C8 | 124.0° | 60.0° |
| H62 | C6 | C7 | H71 | 1.2° | 60.0° |
| H62 | C6 | C7 | H72 | 110.7° | 180.0° |
| C8 | C7 | H71 | H72 | 118.1° | 119.9° |
| C7 | C8 | O3 | N2 | 178.4° | 179.9° |
| C7 | C8 | N2 | C9 | 165.6° | 174.5° |
| C7 | C8 | N2 | HN2 | 14.4° | 5.3° |
| H71 | C7 | C8 | O3 | 66.8° | 120.0° |
| H71 | C7 | C8 | N2 | 111.8° | 59.9° |
| H72 | C7 | C8 | O3 | 176.3° | 120.0° |
| H72 | C7 | C8 | N2 | 2.3° | 60.1° |
| O3 | C8 | N2 | C9 | 15.8° | 5.6° |
| O3 | C8 | N2 | HN2 | 164.2° | 174.5° |
| C8 | N2 | C9 | HN2 | 180.0° | 179.9° |
| C8 | N2 | C9 | C10 | 178.7° | 33.2° |
| C8 | N2 | C9 | C14 | 0.2° | 146.5° |
| N2 | C9 | C10 | C14 | 178.9° | 179.8° |
| N2 | C9 | C10 | C11 | 179.6° | 180.0° |
| N2 | C9 | C10 | H101 | 0.3° | 0.0° |
| N2 | C9 | C14 | C13 | 178.6° | 179.7° |
| N2 | C9 | C14 | H141 | 1.4° | 0.3° |
| HN2 | N2 | C9 | C10 | 1.3° | 146.6° |
| HN2 | N2 | C9 | C14 | 179.8° | 33.6° |
| C9 | C10 | C11 | H101 | 179.9° | 180.0° |
| C9 | C10 | C11 | C12 | 0.9° | 0.1° |
| C9 | C10 | C11 | H111 | 179.2° | 180.0° |
| C10 | C9 | C14 | C13 | 0.2° | 0.5° |
| C10 | C9 | C14 | H141 | 179.8° | 179.9° |
| C14 | C9 | C10 | C11 | 0.8° | 0.2° |
| C14 | C9 | C10 | H101 | 179.2° | 179.8° |
| C9 | C14 | C13 | C12 | 1.2° | 0.5° |
| C9 | C14 | C13 | H141 | 179.9° | 179.4° |
| C9 | C14 | C13 | H131 | 178.8° | 179.7° |
| C10 | C11 | C12 | H111 | 179.9° | 179.9° |
| C10 | C11 | C12 | C13 | 0.0° | 0.1° |
| C10 | C11 | C12 | H121 | 180.0° | 180.0° |
| H101 | C10 | C11 | C12 | 179.1° | 179.9° |
| H101 | C10 | C11 | H111 | 0.9° | 0.0° |
| C11 | C12 | C13 | H121 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 1.1° | 0.2° |
| C11 | C12 | C13 | H131 | 178.9° | 179.9° |
| H111 | C11 | C12 | C13 | 179.9° | 180.0° |
| H111 | C11 | C12 | H121 | 0.1° | 0.1° |
| C12 | C13 | C14 | H131 | 180.0° | 179.7° |
| C12 | C13 | C14 | H141 | 178.9° | 180.0° |
| H121 | C12 | C13 | C14 | 178.9° | 179.7° |
| H121 | C12 | C13 | H131 | 1.1° | 0.1° |
| H131 | C13 | C14 | H141 | 1.2° | 0.3° |
