2HS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | sing | 1.52Å | 1.55Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| C6 | H63 | sing | 1.09Å | 1.12Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C5 | H51 | sing | 1.10Å | 1.11Å | |
| C5 | H52 | sing | 1.10Å | 1.11Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | H41 | sing | 1.10Å | 1.12Å | |
| C4 | H42 | sing | 1.10Å | 1.12Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C3 | H31 | sing | 1.10Å | 1.11Å | |
| C3 | H32 | sing | 1.10Å | 1.11Å | |
| C2 | C1 | sing | 1.52Å | 1.52Å | |
| C2 | H21 | sing | 1.10Å | 1.12Å | |
| C2 | H22 | sing | 1.10Å | 1.11Å | |
| C1 | P | sing | 1.81Å | 1.73Å | |
| C1 | H11 | sing | 1.10Å | 1.11Å | |
| C1 | H12A | sing | 1.09Å | 1.12Å | |
| P | O | sing | 1.61Å | 1.52Å | |
| P | O1 | sing | 1.61Å | 1.60Å | |
| P | O2 | doub | 1.49Å | 19.43Å | |
| O | HO | sing | 0.98Å | 0.95Å | |
| O1 | C7 | sing | 1.42Å | 1.43Å | |
| C7 | C8 | sing | 1.54Å | 1.51Å | |
| C7 | H71 | sing | 1.10Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C8 | C10 | sing | 1.54Å | 1.53Å | |
| C8 | H8 | sing | 1.10Å | 1.11Å | |
| C9 | H91 | sing | 1.10Å | 1.12Å | |
| C9 | H92 | sing | 1.10Å | 1.11Å | |
| C9 | H93 | sing | 1.10Å | 1.11Å | |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| C10 | H101 | sing | 1.10Å | 1.11Å | |
| C10 | H102 | sing | 1.10Å | 1.11Å | |
| C11 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C6 | H61 | 110.8° | 110.2° |
| C5 | C6 | H62 | 111.7° | 111.1° |
| C5 | C6 | H63 | 111.7° | 111.0° |
| C6 | C5 | C4 | 110.8° | 111.5° |
| C6 | C5 | H51 | 111.7° | 109.2° |
| C6 | C5 | H52 | 111.7° | 109.1° |
| H61 | C6 | H62 | 111.7° | 108.1° |
| H61 | C6 | H63 | 111.7° | 108.1° |
| H62 | C6 | H63 | 98.6° | 108.3° |
| C4 | C5 | H51 | 111.7° | 109.9° |
| C4 | C5 | H52 | 111.7° | 109.8° |
| C5 | C4 | C3 | 115.5° | 111.4° |
| C5 | C4 | H41 | 110.0° | 109.5° |
| C5 | C4 | H42 | 110.0° | 109.6° |
| H51 | C5 | H52 | 98.7° | 107.2° |
| C3 | C4 | H41 | 110.0° | 109.6° |
| C3 | C4 | H42 | 110.0° | 109.6° |
| C4 | C3 | C2 | 111.9° | 111.3° |
| C4 | C3 | H31 | 111.3° | 109.5° |
| C4 | C3 | H32 | 111.3° | 109.2° |
| H41 | C4 | H42 | 100.2° | 107.1° |
| C2 | C3 | H31 | 111.3° | 109.6° |
| C2 | C3 | H32 | 111.3° | 109.9° |
| C3 | C2 | C1 | 111.6° | 112.2° |
| C3 | C2 | H21 | 111.4° | 109.4° |
| C3 | C2 | H22 | 111.4° | 109.5° |
| H31 | C3 | H32 | 99.1° | 107.2° |
| C1 | C2 | H21 | 111.4° | 108.8° |
| C1 | C2 | H22 | 111.4° | 109.3° |
| C2 | C1 | P | 113.0° | 113.7° |
| C2 | C1 | H11 | 110.9° | 110.5° |
| C2 | C1 | H12A | 110.9° | 109.2° |
| H21 | C2 | H22 | 99.0° | 107.4° |
| P | C1 | H11 | 110.9° | 108.6° |
| P | C1 | H12A | 110.9° | 107.3° |
| C1 | P | O | 112.0° | 102.8° |
| C1 | P | O1 | 107.6° | 104.8° |
| C1 | P | O2 | 114.5° | 112.9° |
| H11 | C1 | H12A | 99.5° | 107.4° |
| O | P | O1 | 111.2° | 104.9° |
| O | P | O2 | 76.4° | 114.9° |
| P | O | HO | 112.1° | 118.1° |
| O1 | P | O2 | 35.9° | 115.3° |
| P | O1 | C7 | 122.7° | 121.5° |
| O1 | C7 | C8 | 109.1° | 110.9° |
| O1 | C7 | H71 | 112.4° | 108.2° |
| O1 | C7 | H72 | 112.4° | 108.5° |
| C8 | C7 | H71 | 112.3° | 110.3° |
| C8 | C7 | H72 | 112.3° | 111.0° |
| C7 | C8 | C9 | 109.9° | 110.3° |
| C7 | C8 | C10 | 110.8° | 112.9° |
| C7 | C8 | H8 | 110.1° | 107.7° |
| H71 | C7 | H72 | 98.1° | 107.7° |
| C9 | C8 | C10 | 114.1° | 109.2° |
| C9 | C8 | H8 | 106.3° | 107.5° |
| C8 | C9 | H91 | 109.9° | 110.8° |
| C8 | C9 | H92 | 112.1° | 110.7° |
| C8 | C9 | H93 | 112.1° | 111.6° |
| C10 | C8 | H8 | 105.5° | 109.2° |
| C8 | C10 | C11 | 110.9° | 113.8° |
| C8 | C10 | H101 | 111.7° | 109.6° |
| C8 | C10 | H102 | 111.7° | 110.3° |
| H91 | C9 | H92 | 112.1° | 107.7° |
| H91 | C9 | H93 | 112.0° | 108.0° |
| H92 | C9 | H93 | 98.3° | 107.9° |
| C11 | C10 | H101 | 111.6° | 107.6° |
| C11 | C10 | H102 | 111.7° | 109.9° |
| C10 | C11 | C16 | 119.7° | 119.3° |
| C10 | C11 | C12 | 119.7° | 119.4° |
| H101 | C10 | H102 | 98.7° | 105.3° |
| C16 | C11 | C12 | 120.6° | 121.3° |
| C11 | C16 | C15 | 119.7° | 119.3° |
| C11 | C16 | H16 | 120.0° | 121.2° |
| C11 | C12 | C13 | 119.6° | 119.4° |
| C11 | C12 | H12 | 119.7° | 121.1° |
| C15 | C16 | H16 | 120.3° | 119.5° |
| C16 | C15 | C14 | 119.5° | 120.0° |
| C16 | C15 | H15 | 120.4° | 120.0° |
| C14 | C15 | H15 | 120.0° | 120.0° |
| C15 | C14 | C13 | 120.5° | 120.0° |
| C15 | C14 | H14 | 120.1° | 120.0° |
| C13 | C14 | H14 | 119.3° | 120.1° |
| C14 | C13 | C12 | 120.0° | 120.0° |
| C14 | C13 | H13 | 119.4° | 119.9° |
| C12 | C13 | H13 | 120.5° | 120.0° |
| C13 | C12 | H12 | 120.7° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | H61 | H62 | 125.2° | 121.5° |
| C5 | C6 | H61 | H63 | 125.3° | 121.4° |
| C5 | C6 | H62 | H63 | 117.6° | 122.1° |
| C6 | C5 | C4 | H51 | 125.2° | 121.2° |
| C6 | C5 | C4 | H52 | 125.3° | 121.1° |
| C6 | C5 | H51 | H52 | 117.6° | 118.1° |
| C6 | C5 | C4 | C3 | 169.2° | 178.6° |
| C6 | C5 | C4 | H41 | 43.9° | 60.1° |
| C6 | C5 | C4 | H42 | 65.5° | 57.2° |
| H61 | C6 | H62 | H63 | 117.6° | 116.9° |
| H61 | C6 | C5 | C4 | 180.0° | 180.0° |
| H61 | C6 | C5 | H51 | 54.8° | 58.4° |
| H61 | C6 | C5 | H52 | 54.7° | 58.5° |
| H62 | C6 | C5 | C4 | 54.7° | 60.2° |
| H62 | C6 | C5 | H51 | 70.5° | 178.2° |
| H62 | C6 | C5 | H52 | 180.0° | 61.3° |
| H63 | C6 | C5 | C4 | 54.7° | 60.3° |
| H63 | C6 | C5 | H51 | 179.9° | 61.3° |
| H63 | C6 | C5 | H52 | 70.6° | 178.2° |
| C4 | C5 | H51 | H52 | 117.6° | 119.3° |
| C5 | C4 | C3 | H41 | 125.3° | 121.3° |
| C5 | C4 | C3 | H42 | 125.3° | 121.4° |
| C5 | C4 | H41 | H42 | 115.8° | 118.8° |
| C5 | C4 | C3 | C2 | 179.0° | 178.7° |
| C5 | C4 | C3 | H31 | 53.8° | 59.9° |
| C5 | C4 | C3 | H32 | 55.8° | 57.2° |
| H51 | C5 | C4 | C3 | 65.6° | 60.2° |
| H51 | C5 | C4 | H41 | 169.2° | 61.2° |
| H51 | C5 | C4 | H42 | 59.8° | 178.4° |
| H52 | C5 | C4 | C3 | 44.0° | 57.5° |
| H52 | C5 | C4 | H41 | 81.3° | 178.9° |
| H52 | C5 | C4 | H42 | 169.3° | 63.9° |
| C3 | C4 | H41 | H42 | 115.8° | 118.8° |
| C4 | C3 | C2 | H31 | 125.3° | 121.3° |
| C4 | C3 | C2 | H32 | 125.2° | 121.1° |
| C4 | C3 | H31 | H32 | 117.2° | 118.4° |
| C4 | C3 | C2 | C1 | 69.6° | 179.1° |
| C4 | C3 | C2 | H21 | 55.6° | 60.1° |
| C4 | C3 | C2 | H22 | 165.1° | 57.5° |
| H41 | C4 | C3 | C2 | 55.7° | 60.0° |
| H41 | C4 | C3 | H31 | 179.1° | 61.4° |
| H41 | C4 | C3 | H32 | 69.5° | 178.5° |
| H42 | C4 | C3 | C2 | 53.7° | 57.3° |
| H42 | C4 | C3 | H31 | 71.5° | 178.6° |
| H42 | C4 | C3 | H32 | 179.0° | 64.3° |
| C2 | C3 | H31 | H32 | 117.2° | 119.3° |
| C3 | C2 | C1 | H21 | 125.2° | 121.2° |
| C3 | C2 | C1 | H22 | 125.3° | 121.7° |
| C3 | C2 | H21 | H22 | 117.3° | 118.8° |
| C3 | C2 | C1 | P | 171.7° | 177.6° |
| C3 | C2 | C1 | H11 | 63.0° | 60.1° |
| C3 | C2 | C1 | H12A | 46.5° | 57.9° |
| H31 | C3 | C2 | C1 | 165.1° | 59.7° |
| H31 | C3 | C2 | H21 | 69.7° | 61.2° |
| H31 | C3 | C2 | H22 | 39.8° | 178.8° |
| H32 | C3 | C2 | C1 | 55.6° | 57.9° |
| H32 | C3 | C2 | H21 | 179.2° | 178.8° |
| H32 | C3 | C2 | H22 | 69.7° | 63.7° |
| C1 | C2 | H21 | H22 | 117.3° | 118.3° |
| C2 | C1 | P | H11 | 125.3° | 123.5° |
| C2 | C1 | P | H12A | 125.2° | 120.8° |
| C2 | C1 | H11 | H12A | 116.8° | 119.0° |
| C2 | C1 | P | O | 170.8° | 175.6° |
| C2 | C1 | P | O1 | 66.7° | 66.2° |
| C2 | C1 | P | O2 | 104.7° | 60.0° |
| H21 | C2 | C1 | P | 46.5° | 56.3° |
| H21 | C2 | C1 | H11 | 171.7° | 178.7° |
| H21 | C2 | C1 | H12A | 78.7° | 63.4° |
| H22 | C2 | C1 | P | 63.0° | 60.7° |
| H22 | C2 | C1 | H11 | 62.2° | 61.7° |
| H22 | C2 | C1 | H12A | 171.8° | 179.6° |
| P | C1 | H11 | H12A | 116.7° | 115.7° |
| C1 | P | O | O1 | 120.5° | 109.4° |
| C1 | P | O | O2 | 111.2° | 123.0° |
| C1 | P | O1 | O2 | 107.6° | 124.7° |
| C1 | P | O | HO | 180.0° | 175.6° |
| C1 | P | O1 | C7 | 166.8° | 59.9° |
| H11 | C1 | P | O | 45.5° | 60.9° |
| H11 | C1 | P | O1 | 168.0° | 170.3° |
| H11 | C1 | P | O2 | 130.1° | 63.5° |
| H12A | C1 | P | O | 64.0° | 54.8° |
| H12A | C1 | P | O1 | 58.5° | 54.6° |
| H12A | C1 | P | O2 | 20.6° | 179.2° |
| O | P | O1 | O2 | 15.5° | 127.4° |
| O | P | O1 | C7 | 43.8° | 48.0° |
| O1 | P | O | HO | 59.5° | 75.1° |
| P | O1 | C7 | C8 | 175.0° | 180.0° |
| P | O1 | C7 | H71 | 49.7° | 58.9° |
| P | O1 | C7 | H72 | 59.8° | 57.8° |
| O2 | P | O | HO | 68.7° | 52.5° |
| O2 | P | O1 | C7 | 59.3° | 175.4° |
| O1 | C7 | C8 | H71 | 125.3° | 119.9° |
| O1 | C7 | C8 | H72 | 125.3° | 120.7° |
| O1 | C7 | H71 | H72 | 118.3° | 117.1° |
| O1 | C7 | C8 | C9 | 177.6° | 60.1° |
| O1 | C7 | C8 | C10 | 50.6° | 62.4° |
| O1 | C7 | C8 | H8 | 65.6° | 177.0° |
| C8 | C7 | H71 | H72 | 118.2° | 121.3° |
| C7 | C8 | C9 | C10 | 125.1° | 124.6° |
| C7 | C8 | C9 | H8 | 119.1° | 117.1° |
| C7 | C8 | C10 | H8 | 119.1° | 119.7° |
| C7 | C8 | C9 | H91 | 180.0° | 177.9° |
| C7 | C8 | C9 | H92 | 54.7° | 58.5° |
| C7 | C8 | C9 | H93 | 54.8° | 61.6° |
| C7 | C8 | C10 | C11 | 165.3° | 59.8° |
| C7 | C8 | C10 | H101 | 69.4° | 60.8° |
| C7 | C8 | C10 | H102 | 40.0° | 176.2° |
| H71 | C7 | C8 | C9 | 57.1° | 180.0° |
| H71 | C7 | C8 | C10 | 175.9° | 57.6° |
| H71 | C7 | C8 | H8 | 59.7° | 63.0° |
| H72 | C7 | C8 | C9 | 52.3° | 60.7° |
| H72 | C7 | C8 | C10 | 74.7° | 176.9° |
| H72 | C7 | C8 | H8 | 169.1° | 56.3° |
| C9 | C8 | C10 | H8 | 116.3° | 117.2° |
| C8 | C9 | H91 | H92 | 125.3° | 121.2° |
| C8 | C9 | H91 | H93 | 125.2° | 122.5° |
| C8 | C9 | H92 | H93 | 118.0° | 122.4° |
| C9 | C8 | C10 | C11 | 70.1° | 177.2° |
| C9 | C8 | C10 | H101 | 55.2° | 62.3° |
| C9 | C8 | C10 | H102 | 164.7° | 53.2° |
| C10 | C8 | C9 | H91 | 54.9° | 57.5° |
| C10 | C8 | C9 | H92 | 179.8° | 176.9° |
| C10 | C8 | C9 | H93 | 70.3° | 63.0° |
| C8 | C10 | C11 | H101 | 125.2° | 121.6° |
| C8 | C10 | C11 | H102 | 125.3° | 124.2° |
| C8 | C10 | H101 | H102 | 117.6° | 118.6° |
| C8 | C10 | C11 | C16 | 81.2° | 90.1° |
| C8 | C10 | C11 | C12 | 96.6° | 90.0° |
| H8 | C8 | C9 | H91 | 61.0° | 60.8° |
| H8 | C8 | C9 | H92 | 64.4° | 58.6° |
| H8 | C8 | C9 | H93 | 173.9° | 178.7° |
| H8 | C8 | C10 | C11 | 46.3° | 60.0° |
| H8 | C8 | C10 | H101 | 171.5° | 179.5° |
| H8 | C8 | C10 | H102 | 79.0° | 64.0° |
| H91 | C9 | H92 | H93 | 117.9° | 116.4° |
| C11 | C10 | H101 | H102 | 117.6° | 117.2° |
| C10 | C11 | C16 | C12 | 177.7° | 180.0° |
| C10 | C11 | C16 | C15 | 179.5° | 180.0° |
| C10 | C11 | C16 | H16 | 0.5° | 0.0° |
| C10 | C11 | C12 | C13 | 179.0° | 180.0° |
| C10 | C11 | C12 | H12 | 1.0° | 0.0° |
| H101 | C10 | C11 | C16 | 153.6° | 31.6° |
| H101 | C10 | C11 | C12 | 28.7° | 148.4° |
| H102 | C10 | C11 | C16 | 44.1° | 145.7° |
| H102 | C10 | C11 | C12 | 138.1° | 34.2° |
| C11 | C16 | C15 | H16 | 180.0° | 180.0° |
| C11 | C16 | C15 | C14 | 1.1° | 0.0° |
| C11 | C16 | C15 | H15 | 178.9° | 180.0° |
| C16 | C11 | C12 | C13 | 1.3° | 0.0° |
| C16 | C11 | C12 | H12 | 178.7° | 180.0° |
| C12 | C11 | C16 | C15 | 1.7° | 0.0° |
| C12 | C11 | C16 | H16 | 178.2° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | H13 | 179.8° | 180.0° |
| C16 | C15 | C14 | H15 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 0.1° | 0.0° |
| C16 | C15 | C14 | H14 | 179.9° | 180.0° |
| H16 | C16 | C15 | C14 | 178.8° | 180.0° |
| H16 | C16 | C15 | H15 | 1.1° | 0.0° |
| C15 | C14 | C13 | H14 | 179.9° | 180.0° |
| C15 | C14 | C13 | C12 | 0.4° | 0.0° |
| C15 | C14 | C13 | H13 | 179.6° | 180.0° |
| H15 | C15 | C14 | C13 | 179.9° | 180.0° |
| H15 | C15 | C14 | H14 | 0.1° | 0.0° |
| C14 | C13 | C12 | H13 | 180.0° | 179.9° |
| C14 | C13 | C12 | H12 | 179.8° | 180.0° |
| H14 | C14 | C13 | C12 | 179.7° | 179.9° |
| H14 | C14 | C13 | H13 | 0.3° | 0.0° |
| H13 | C13 | C12 | H12 | 0.2° | 0.1° |
