2HR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C5 | sing | 1.52Å | 1.53Å | |
| C6 | H61 | sing | 1.10Å | 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 | 1.12Å | |
| 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 | 1.53Å | |
| C3 | H31 | sing | 1.10Å | 1.11Å | |
| C3 | H32 | sing | 1.10Å | 1.11Å | |
| C2 | C1 | sing | 1.52Å | 1.53Å | |
| C2 | H21 | sing | 1.10Å | 1.12Å | |
| C2 | H22 | sing | 1.10Å | 1.11Å | |
| C1 | P | sing | 1.81Å | 1.74Å | |
| C1 | H11 | sing | 1.09Å | 1.11Å | |
| C1 | H12A | sing | 1.10Å | 1.11Å | |
| P | O | sing | 1.61Å | 1.50Å | |
| P | O1 | sing | 1.61Å | 1.58Å | |
| P | O2 | doub | 1.49Å | 19.47Å | |
| O | HO | sing | 0.98Å | 0.95Å | |
| O1 | C7 | sing | 1.42Å | 1.42Å | |
| C7 | C8 | sing | 1.54Å | 1.53Å | |
| C7 | H71 | sing | 1.10Å | 1.11Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| 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 | 1.51Å | |
| C10 | H101 | sing | 1.10Å | 1.11Å | |
| C10 | H102 | sing | 1.10Å | 1.12Å | |
| C11 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.40Å | 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 | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | C12 | doub | 1.39Å | 1.39Å | 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 | 111.1° | 110.2° |
| C5 | C6 | H62 | 111.6° | 111.0° |
| C5 | C6 | H63 | 111.6° | 111.0° |
| C6 | C5 | C4 | 111.1° | 111.5° |
| C6 | C5 | H51 | 111.6° | 109.2° |
| C6 | C5 | H52 | 111.6° | 109.2° |
| H61 | C6 | H62 | 111.6° | 108.0° |
| H61 | C6 | H63 | 111.6° | 108.0° |
| H62 | C6 | H63 | 98.7° | 108.3° |
| C4 | C5 | H51 | 111.6° | 109.8° |
| C4 | C5 | H52 | 111.6° | 109.9° |
| C5 | C4 | C3 | 112.5° | 111.3° |
| C5 | C4 | H41 | 111.1° | 109.6° |
| C5 | C4 | H42 | 111.1° | 109.5° |
| H51 | C5 | H52 | 98.8° | 107.2° |
| C3 | C4 | H41 | 111.1° | 109.6° |
| C3 | C4 | H42 | 111.1° | 109.5° |
| C4 | C3 | C2 | 111.3° | 111.2° |
| C4 | C3 | H31 | 111.5° | 109.5° |
| C4 | C3 | H32 | 111.5° | 109.3° |
| H41 | C4 | H42 | 99.2° | 107.1° |
| C2 | C3 | H31 | 111.5° | 109.6° |
| C2 | C3 | H32 | 111.5° | 109.9° |
| C3 | C2 | C1 | 111.1° | 112.2° |
| C3 | C2 | H21 | 111.7° | 109.5° |
| C3 | C2 | H22 | 111.7° | 109.6° |
| H31 | C3 | H32 | 99.0° | 107.2° |
| C1 | C2 | H21 | 111.6° | 108.8° |
| C1 | C2 | H22 | 111.6° | 109.3° |
| C2 | C1 | P | 112.7° | 113.7° |
| C2 | C1 | H11 | 111.0° | 110.6° |
| C2 | C1 | H12A | 111.0° | 109.2° |
| H21 | C2 | H22 | 98.7° | 107.4° |
| P | C1 | H11 | 111.0° | 108.6° |
| P | C1 | H12A | 111.0° | 107.2° |
| C1 | P | O | 113.1° | 102.8° |
| C1 | P | O1 | 105.0° | 104.8° |
| C1 | P | O2 | 118.3° | 112.8° |
| H11 | C1 | H12A | 99.4° | 107.4° |
| O | P | O1 | 112.0° | 104.9° |
| O | P | O2 | 74.1° | 114.9° |
| P | O | HO | 113.1° | 118.0° |
| O1 | P | O2 | 38.1° | 115.3° |
| P | O1 | C7 | 123.5° | 121.5° |
| O1 | C7 | C8 | 109.2° | 110.9° |
| O1 | C7 | H71 | 112.4° | 108.3° |
| O1 | C7 | H72 | 112.3° | 108.5° |
| C8 | C7 | H71 | 112.3° | 110.3° |
| C8 | C7 | H72 | 112.3° | 110.9° |
| C7 | C8 | C9 | 108.0° | 110.3° |
| C7 | C8 | C10 | 110.2° | 113.0° |
| C7 | C8 | H8 | 112.2° | 107.6° |
| H71 | C7 | H72 | 98.1° | 107.8° |
| C9 | C8 | C10 | 115.4° | 109.2° |
| C9 | C8 | H8 | 106.7° | 107.4° |
| C8 | C9 | H91 | 108.0° | 110.7° |
| C8 | C9 | H92 | 112.8° | 110.7° |
| C8 | C9 | H93 | 112.8° | 111.6° |
| C10 | C8 | H8 | 104.3° | 109.2° |
| C8 | C10 | C11 | 114.0° | 113.8° |
| C8 | C10 | H101 | 110.5° | 109.6° |
| C8 | C10 | H102 | 110.6° | 110.3° |
| H91 | C9 | H92 | 112.8° | 107.6° |
| H91 | C9 | H93 | 112.7° | 108.1° |
| H92 | C9 | H93 | 97.7° | 107.9° |
| C11 | C10 | H101 | 110.6° | 107.6° |
| C11 | C10 | H102 | 110.5° | 109.9° |
| C10 | C11 | C16 | 122.2° | 119.4° |
| C10 | C11 | C12 | 118.4° | 119.4° |
| H101 | C10 | H102 | 99.8° | 105.3° |
| C16 | C11 | C12 | 119.4° | 121.2° |
| C11 | C16 | C15 | 120.3° | 119.4° |
| C11 | C16 | H16 | 119.8° | 121.2° |
| C11 | C12 | C13 | 120.2° | 119.4° |
| C11 | C12 | H12 | 120.0° | 121.1° |
| C15 | C16 | H16 | 119.9° | 119.5° |
| C16 | C15 | C14 | 119.9° | 120.0° |
| C16 | C15 | H15 | 120.3° | 120.0° |
| C14 | C15 | H15 | 119.8° | 120.0° |
| C15 | C14 | C13 | 120.1° | 120.0° |
| C15 | C14 | H14 | 120.0° | 120.0° |
| C13 | C14 | H14 | 119.9° | 120.0° |
| C14 | C13 | C12 | 120.1° | 120.0° |
| C14 | C13 | H13 | 119.8° | 120.0° |
| C12 | C13 | H13 | 120.1° | 120.0° |
| C13 | C12 | H12 | 119.7° | 119.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C6 | H61 | H62 | 125.3° | 121.5° |
| C5 | C6 | H61 | H63 | 125.3° | 121.5° |
| C5 | C6 | H62 | H63 | 117.5° | 122.2° |
| C6 | C5 | C4 | H51 | 125.2° | 121.1° |
| C6 | C5 | C4 | H52 | 125.2° | 121.2° |
| C6 | C5 | H51 | H52 | 117.5° | 118.2° |
| C6 | C5 | C4 | C3 | 174.2° | 178.6° |
| C6 | C5 | C4 | H41 | 48.8° | 60.0° |
| C6 | C5 | C4 | H42 | 60.6° | 57.3° |
| H61 | C6 | H62 | H63 | 117.5° | 116.8° |
| H61 | C6 | C5 | C4 | 180.0° | 179.9° |
| H61 | C6 | C5 | H51 | 54.7° | 58.4° |
| H61 | C6 | C5 | H52 | 54.8° | 58.5° |
| H62 | C6 | C5 | C4 | 54.7° | 60.4° |
| H62 | C6 | C5 | H51 | 70.5° | 178.1° |
| H62 | C6 | C5 | H52 | 179.9° | 61.2° |
| H63 | C6 | C5 | C4 | 54.7° | 60.2° |
| H63 | C6 | C5 | H51 | 179.9° | 61.3° |
| H63 | C6 | C5 | H52 | 70.5° | 178.2° |
| C4 | C5 | H51 | H52 | 117.5° | 119.3° |
| C5 | C4 | C3 | H41 | 125.3° | 121.4° |
| C5 | C4 | C3 | H42 | 125.3° | 121.3° |
| C5 | C4 | H41 | H42 | 116.9° | 118.8° |
| C5 | C4 | C3 | C2 | 177.0° | 178.7° |
| C5 | C4 | C3 | H31 | 57.8° | 60.0° |
| C5 | C4 | C3 | H32 | 51.8° | 57.1° |
| H51 | C5 | C4 | C3 | 60.6° | 60.3° |
| H51 | C5 | C4 | H41 | 174.1° | 61.2° |
| H51 | C5 | C4 | H42 | 64.7° | 178.4° |
| H52 | C5 | C4 | C3 | 48.9° | 57.4° |
| H52 | C5 | C4 | H41 | 76.4° | 178.9° |
| H52 | C5 | C4 | H42 | 174.2° | 63.9° |
| C3 | C4 | H41 | H42 | 116.9° | 118.8° |
| C4 | C3 | C2 | H31 | 125.2° | 121.2° |
| C4 | C3 | C2 | H32 | 125.2° | 121.2° |
| C4 | C3 | H31 | H32 | 117.4° | 118.4° |
| C4 | C3 | C2 | C1 | 74.9° | 179.1° |
| C4 | C3 | C2 | H21 | 50.3° | 60.0° |
| C4 | C3 | C2 | H22 | 159.8° | 57.5° |
| H41 | C4 | C3 | C2 | 51.6° | 59.9° |
| H41 | C4 | C3 | H31 | 176.9° | 61.4° |
| H41 | C4 | C3 | H32 | 73.6° | 178.5° |
| H42 | C4 | C3 | C2 | 57.8° | 57.3° |
| H42 | C4 | C3 | H31 | 67.5° | 178.6° |
| H42 | C4 | C3 | H32 | 177.0° | 64.3° |
| C2 | C3 | H31 | H32 | 117.4° | 119.3° |
| C3 | C2 | C1 | H21 | 125.3° | 121.3° |
| C3 | C2 | C1 | H22 | 125.3° | 121.7° |
| C3 | C2 | H21 | H22 | 117.6° | 118.9° |
| C3 | C2 | C1 | P | 167.4° | 177.6° |
| C3 | C2 | C1 | H11 | 67.4° | 60.0° |
| C3 | C2 | C1 | H12A | 42.2° | 57.9° |
| H31 | C3 | C2 | C1 | 159.9° | 59.7° |
| H31 | C3 | C2 | H21 | 74.9° | 61.2° |
| H31 | C3 | C2 | H22 | 34.6° | 178.8° |
| H32 | C3 | C2 | C1 | 50.3° | 57.9° |
| H32 | C3 | C2 | H21 | 175.5° | 178.8° |
| H32 | C3 | C2 | H22 | 75.0° | 63.7° |
| C1 | C2 | H21 | H22 | 117.5° | 118.2° |
| C2 | C1 | P | H11 | 125.3° | 123.5° |
| C2 | C1 | P | H12A | 125.2° | 120.7° |
| C2 | C1 | H11 | H12A | 116.9° | 119.0° |
| C2 | C1 | P | O | 174.8° | 175.6° |
| C2 | C1 | P | O1 | 62.7° | 66.1° |
| C2 | C1 | P | O2 | 101.3° | 60.0° |
| H21 | C2 | C1 | P | 42.1° | 56.3° |
| H21 | C2 | C1 | H11 | 167.3° | 178.7° |
| H21 | C2 | C1 | H12A | 83.1° | 63.3° |
| H22 | C2 | C1 | P | 67.3° | 60.7° |
| H22 | C2 | C1 | H11 | 57.9° | 61.7° |
| H22 | C2 | C1 | H12A | 167.5° | 179.7° |
| P | C1 | H11 | H12A | 116.9° | 115.6° |
| C1 | P | O | O1 | 118.4° | 109.3° |
| C1 | P | O | O2 | 114.5° | 123.0° |
| C1 | P | O1 | O2 | 117.0° | 124.6° |
| C1 | P | O | HO | 180.0° | 175.5° |
| C1 | P | O1 | C7 | 173.8° | 60.0° |
| H11 | C1 | P | O | 49.6° | 60.9° |
| H11 | C1 | P | O1 | 172.0° | 170.4° |
| H11 | C1 | P | O2 | 133.4° | 63.5° |
| H12A | C1 | P | O | 59.9° | 54.9° |
| H12A | C1 | P | O1 | 62.5° | 54.6° |
| H12A | C1 | P | O2 | 23.9° | 179.3° |
| O | P | O1 | O2 | 6.1° | 127.5° |
| O | P | O1 | C7 | 50.6° | 47.9° |
| O1 | P | O | HO | 61.6° | 75.1° |
| P | O1 | C7 | C8 | 159.0° | 150.0° |
| P | O1 | C7 | H71 | 75.7° | 28.8° |
| P | O1 | C7 | H72 | 33.7° | 88.0° |
| O2 | P | O | HO | 65.5° | 52.5° |
| O2 | P | O1 | C7 | 56.8° | 175.3° |
| O1 | C7 | C8 | H71 | 125.3° | 120.0° |
| O1 | C7 | C8 | H72 | 125.3° | 120.6° |
| O1 | C7 | H71 | H72 | 118.3° | 117.2° |
| O1 | C7 | C8 | C9 | 174.0° | 60.0° |
| O1 | C7 | C8 | C10 | 47.1° | 62.5° |
| O1 | C7 | C8 | H8 | 68.7° | 176.9° |
| C8 | C7 | H71 | H72 | 118.2° | 121.3° |
| C7 | C8 | C9 | C10 | 123.8° | 124.7° |
| C7 | C8 | C9 | H8 | 120.9° | 117.0° |
| C7 | C8 | C10 | H8 | 120.7° | 119.7° |
| C7 | C8 | C9 | H91 | 180.0° | 56.2° |
| C7 | C8 | C9 | H92 | 54.8° | 175.5° |
| C7 | C8 | C9 | H93 | 54.7° | 64.3° |
| C7 | C8 | C10 | C11 | 170.2° | 59.7° |
| C7 | C8 | C10 | H101 | 64.6° | 179.8° |
| C7 | C8 | C10 | H102 | 44.9° | 64.3° |
| H71 | C7 | C8 | C9 | 48.7° | 60.0° |
| H71 | C7 | C8 | C10 | 78.2° | 177.5° |
| H71 | C7 | C8 | H8 | 166.0° | 56.9° |
| H72 | C7 | C8 | C9 | 60.7° | 179.4° |
| H72 | C7 | C8 | C10 | 172.4° | 58.1° |
| H72 | C7 | C8 | H8 | 56.6° | 62.5° |
| C9 | C8 | C10 | H8 | 116.7° | 117.2° |
| C8 | C9 | H91 | H92 | 125.3° | 121.1° |
| C8 | C9 | H91 | H93 | 125.3° | 122.5° |
| C8 | C9 | H92 | H93 | 118.7° | 122.4° |
| C9 | C8 | C10 | C11 | 47.5° | 177.2° |
| C9 | C8 | C10 | H101 | 172.8° | 56.7° |
| C9 | C8 | C10 | H102 | 77.7° | 58.8° |
| C10 | C8 | C9 | H91 | 56.2° | 179.1° |
| C10 | C8 | C9 | H92 | 69.1° | 59.8° |
| C10 | C8 | C9 | H93 | 178.6° | 60.4° |
| C8 | C10 | C11 | H101 | 125.2° | 121.6° |
| C8 | C10 | C11 | H102 | 125.2° | 124.2° |
| C8 | C10 | H101 | H102 | 116.4° | 118.6° |
| C8 | C10 | C11 | C16 | 49.7° | 90.0° |
| C8 | C10 | C11 | C12 | 130.0° | 90.0° |
| H8 | C8 | C9 | H91 | 59.1° | 60.9° |
| H8 | C8 | C9 | H92 | 175.6° | 58.5° |
| H8 | C8 | C9 | H93 | 66.1° | 178.7° |
| H8 | C8 | C10 | C11 | 69.2° | 60.0° |
| H8 | C8 | C10 | H101 | 56.1° | 60.5° |
| H8 | C8 | C10 | H102 | 165.6° | 176.0° |
| H91 | C9 | H92 | H93 | 118.6° | 116.4° |
| C11 | C10 | H101 | H102 | 116.4° | 117.2° |
| C10 | C11 | C16 | C12 | 179.7° | 179.9° |
| C10 | C11 | C16 | C15 | 179.9° | 180.0° |
| C10 | C11 | C16 | H16 | 0.1° | 0.0° |
| C10 | C11 | C12 | C13 | 179.7° | 180.0° |
| C10 | C11 | C12 | H12 | 0.3° | 0.1° |
| H101 | C10 | C11 | C16 | 75.5° | 31.6° |
| H101 | C10 | C11 | C12 | 104.7° | 148.3° |
| H102 | C10 | C11 | C16 | 174.9° | 145.7° |
| H102 | C10 | C11 | C12 | 4.8° | 34.2° |
| C11 | C16 | C15 | H16 | 180.0° | 180.0° |
| C11 | C16 | C15 | C14 | 0.2° | 0.0° |
| C11 | C16 | C15 | H15 | 179.8° | 180.0° |
| C16 | C11 | C12 | C13 | 0.1° | 0.1° |
| C16 | C11 | C12 | H12 | 180.0° | 180.0° |
| C12 | C11 | C16 | C15 | 0.2° | 0.1° |
| C12 | C11 | C16 | H16 | 179.8° | 179.9° |
| C11 | C12 | C13 | C14 | 0.3° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | H13 | 179.6° | 179.9° |
| C16 | C15 | C14 | H15 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.1° | 0.0° |
| C16 | C15 | C14 | H14 | 180.0° | 180.0° |
| H16 | C16 | C15 | C14 | 179.8° | 179.9° |
| H16 | C16 | C15 | H15 | 0.2° | 0.0° |
| C15 | C14 | C13 | H14 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.3° | 0.0° |
| C15 | C14 | C13 | H13 | 179.6° | 179.9° |
| 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 | 179.7° | 180.0° |
| H14 | C14 | C13 | C12 | 179.7° | 180.0° |
| H14 | C14 | C13 | H13 | 0.3° | 0.1° |
| H13 | C13 | C12 | H12 | 0.3° | 0.0° |
