PUN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C | C2 | sing | 1.53Å | 1.52Å | |
| C | C3 | sing | 1.53Å | 1.53Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C2 | H2B | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C4 | C6 | sing | 1.53Å | 1.52Å | |
| C4 | C7 | sing | 1.53Å | 1.54Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C5 | H5B | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C6 | H6B | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.53Å | 1.55Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.53Å | 1.50Å | |
| C8 | C10 | sing | 1.53Å | 1.53Å | |
| C8 | C11 | sing | 1.53Å | 1.55Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | C14 | sing | 1.53Å | 1.54Å | |
| C12 | C15 | sing | 1.53Å | 1.50Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C14 | H14B | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C15 | H15B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C | C2 | 112.1° | 109.5° |
| C1 | C | C3 | 109.2° | 109.5° |
| C1 | C | H | 108.5° | 109.5° |
| C | C1 | H1 | 109.5° | 109.4° |
| C | C1 | H1A | 109.5° | 109.5° |
| C | C1 | H1B | 109.4° | 109.4° |
| C2 | C | C3 | 110.0° | 109.5° |
| C2 | C | H | 108.6° | 109.5° |
| C | C2 | H2 | 109.5° | 109.5° |
| C | C2 | H2A | 109.5° | 109.5° |
| C | C2 | H2B | 109.5° | 109.5° |
| C3 | C | H | 108.4° | 109.5° |
| C | C3 | C4 | 118.0° | 109.4° |
| C | C3 | H3 | 107.3° | 109.4° |
| C | C3 | H3A | 107.3° | 109.4° |
| H1 | C1 | H1A | 109.4° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| H2 | C2 | H2A | 109.4° | 109.5° |
| H2 | C2 | H2B | 109.5° | 109.4° |
| H2A | C2 | H2B | 109.5° | 109.5° |
| C4 | C3 | H3 | 107.3° | 109.5° |
| C4 | C3 | H3A | 107.3° | 109.5° |
| C3 | C4 | C5 | 108.8° | 109.5° |
| C3 | C4 | C6 | 116.2° | 109.5° |
| C3 | C4 | C7 | 109.2° | 109.4° |
| H3 | C3 | H3A | 109.5° | 109.5° |
| C5 | C4 | C6 | 104.9° | 109.5° |
| C5 | C4 | C7 | 112.6° | 109.5° |
| C4 | C5 | H5 | 109.5° | 109.5° |
| C4 | C5 | H5A | 109.5° | 109.5° |
| C4 | C5 | H5B | 109.5° | 109.5° |
| C6 | C4 | C7 | 105.1° | 109.4° |
| C4 | C6 | H6 | 109.5° | 109.5° |
| C4 | C6 | H6A | 109.5° | 109.5° |
| C4 | C6 | H6B | 109.5° | 109.5° |
| C4 | C7 | C8 | 121.7° | 109.4° |
| C4 | C7 | H7 | 106.4° | 109.5° |
| C4 | C7 | H7A | 106.4° | 109.4° |
| H5 | C5 | H5A | 109.4° | 109.4° |
| H5 | C5 | H5B | 109.5° | 109.5° |
| H5A | C5 | H5B | 109.5° | 109.5° |
| H6 | C6 | H6A | 109.5° | 109.5° |
| H6 | C6 | H6B | 109.5° | 109.4° |
| H6A | C6 | H6B | 109.5° | 109.5° |
| C8 | C7 | H7 | 106.3° | 109.5° |
| C8 | C7 | H7A | 106.3° | 109.5° |
| C7 | C8 | C9 | 102.8° | 109.5° |
| C7 | C8 | C10 | 117.7° | 109.5° |
| C7 | C8 | C11 | 108.0° | 109.5° |
| H7 | C7 | H7A | 109.5° | 109.5° |
| C9 | C8 | C10 | 103.3° | 109.5° |
| C9 | C8 | C11 | 112.5° | 109.4° |
| C8 | C9 | H9 | 109.5° | 109.5° |
| C8 | C9 | H9A | 109.5° | 109.5° |
| C8 | C9 | H9B | 109.5° | 109.5° |
| C10 | C8 | C11 | 112.0° | 109.5° |
| C8 | C10 | H10 | 109.5° | 109.5° |
| C8 | C10 | H10A | 109.5° | 109.5° |
| C8 | C10 | H10B | 109.5° | 109.5° |
| C8 | C11 | C12 | 122.2° | 109.5° |
| C8 | C11 | H11 | 106.2° | 109.4° |
| C8 | C11 | H11A | 106.2° | 109.5° |
| H9 | C9 | H9A | 109.5° | 109.4° |
| H9 | C9 | H9B | 109.4° | 109.5° |
| H9A | C9 | H9B | 109.5° | 109.5° |
| H10 | C10 | H10A | 109.4° | 109.5° |
| H10 | C10 | H10B | 109.5° | 109.5° |
| H10A | C10 | H10B | 109.5° | 109.5° |
| C12 | C11 | H11 | 106.2° | 109.5° |
| C12 | C11 | H11A | 106.2° | 109.5° |
| C11 | C12 | C13 | 117.4° | 109.5° |
| C11 | C12 | C14 | 108.3° | 109.5° |
| C11 | C12 | C15 | 113.7° | 109.4° |
| H11 | C11 | H11A | 109.5° | 109.4° |
| C13 | C12 | C14 | 105.4° | 109.5° |
| C13 | C12 | C15 | 108.9° | 109.5° |
| C12 | C13 | H13 | 109.5° | 109.5° |
| C12 | C13 | H13A | 109.5° | 109.5° |
| C12 | C13 | H13B | 109.4° | 109.5° |
| C14 | C12 | C15 | 101.6° | 109.5° |
| C12 | C14 | H14 | 109.5° | 109.5° |
| C12 | C14 | H14A | 109.4° | 109.4° |
| C12 | C14 | H14B | 109.5° | 109.5° |
| C12 | C15 | H15 | 109.5° | 109.5° |
| C12 | C15 | H15A | 109.5° | 109.5° |
| C12 | C15 | H15B | 109.5° | 109.5° |
| H13 | C13 | H13A | 109.5° | 109.5° |
| H13 | C13 | H13B | 109.5° | 109.5° |
| H13A | C13 | H13B | 109.5° | 109.4° |
| H14 | C14 | H14A | 109.5° | 109.5° |
| H14 | C14 | H14B | 109.4° | 109.5° |
| H14A | C14 | H14B | 109.5° | 109.5° |
| H15 | C15 | H15A | 109.4° | 109.5° |
| H15 | C15 | H15B | 109.5° | 109.5° |
| H15A | C15 | H15B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C | C2 | C3 | 121.7° | 120.0° |
| C1 | C | C2 | H | 119.8° | 120.0° |
| C1 | C | C3 | H | 118.0° | 120.0° |
| C | C1 | H1 | H1A | 120.0° | 120.0° |
| C | C1 | H1 | H1B | 120.0° | 120.0° |
| C | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | C | C2 | H2 | 180.0° | 60.0° |
| C1 | C | C2 | H2A | 60.0° | 180.0° |
| C1 | C | C2 | H2B | 60.0° | 60.0° |
| C1 | C | C3 | C4 | 108.0° | 88.4° |
| C1 | C | C3 | H3 | 13.2° | 151.5° |
| C1 | C | C3 | H3A | 130.8° | 31.5° |
| C2 | C | C3 | H | 118.6° | 120.0° |
| C2 | C | C1 | H1 | 180.0° | 65.9° |
| C2 | C | C1 | H1A | 60.0° | 54.1° |
| C2 | C | C1 | H1B | 60.0° | 174.1° |
| C | C2 | H2 | H2A | 120.0° | 120.0° |
| C | C2 | H2 | H2B | 120.0° | 120.0° |
| C | C2 | H2A | H2B | 120.0° | 120.1° |
| C2 | C | C3 | C4 | 128.6° | 151.6° |
| C2 | C | C3 | H3 | 110.2° | 31.5° |
| C2 | C | C3 | H3A | 7.4° | 88.5° |
| C3 | C | C1 | H1 | 57.8° | 54.1° |
| C3 | C | C1 | H1A | 177.8° | 174.1° |
| C3 | C | C1 | H1B | 62.2° | 65.9° |
| C3 | C | C2 | H2 | 58.3° | 60.0° |
| C3 | C | C2 | H2A | 61.7° | 60.0° |
| C3 | C | C2 | H2B | 178.3° | 180.0° |
| C | C3 | C4 | H3 | 121.2° | 120.0° |
| C | C3 | C4 | H3A | 121.2° | 119.9° |
| C | C3 | H3 | H3A | 116.1° | 119.9° |
| C | C3 | C4 | C5 | 102.5° | 55.4° |
| C | C3 | C4 | C6 | 15.6° | 64.7° |
| C | C3 | C4 | C7 | 134.2° | 175.4° |
| H | C | C1 | H1 | 60.1° | 174.1° |
| H | C | C1 | H1A | 59.8° | 65.9° |
| H | C | C1 | H1B | 179.9° | 54.1° |
| H | C | C2 | H2 | 60.2° | 180.0° |
| H | C | C2 | H2A | 179.8° | 60.0° |
| H | C | C2 | H2B | 59.8° | 60.0° |
| H | C | C3 | C4 | 10.0° | 31.6° |
| H | C | C3 | H3 | 131.2° | 88.5° |
| H | C | C3 | H3A | 111.2° | 151.6° |
| H1 | C1 | H1A | H1B | 120.0° | 120.1° |
| H2 | C2 | H2A | H2B | 120.0° | 119.9° |
| C4 | C3 | H3 | H3A | 116.1° | 120.1° |
| C3 | C4 | C5 | C6 | 125.0° | 120.0° |
| C3 | C4 | C5 | C7 | 121.2° | 120.0° |
| C3 | C4 | C6 | C7 | 120.8° | 119.9° |
| C3 | C4 | C5 | H5 | 180.0° | 57.1° |
| C3 | C4 | C5 | H5A | 60.0° | 177.0° |
| C3 | C4 | C5 | H5B | 60.0° | 63.0° |
| C3 | C4 | C6 | H6 | 180.0° | 61.4° |
| C3 | C4 | C6 | H6A | 60.0° | 178.6° |
| C3 | C4 | C6 | H6B | 60.0° | 58.6° |
| C3 | C4 | C7 | C8 | 71.1° | 163.9° |
| C3 | C4 | C7 | H7 | 167.2° | 43.9° |
| C3 | C4 | C7 | H7A | 50.6° | 76.1° |
| H3 | C3 | C4 | C5 | 136.3° | 175.4° |
| H3 | C3 | C4 | C6 | 105.6° | 55.3° |
| H3 | C3 | C4 | C7 | 13.0° | 64.6° |
| H3A | C3 | C4 | C5 | 18.7° | 64.6° |
| H3A | C3 | C4 | C6 | 136.8° | 175.4° |
| H3A | C3 | C4 | C7 | 104.6° | 55.4° |
| C5 | C4 | C6 | C7 | 119.0° | 120.0° |
| C4 | C5 | H5 | H5A | 120.0° | 120.0° |
| C4 | C5 | H5 | H5B | 120.0° | 120.0° |
| C4 | C5 | H5A | H5B | 120.0° | 120.1° |
| C5 | C4 | C6 | H6 | 59.8° | 178.5° |
| C5 | C4 | C6 | H6A | 60.2° | 58.5° |
| C5 | C4 | C6 | H6B | 179.8° | 61.5° |
| C5 | C4 | C7 | C8 | 49.9° | 76.1° |
| C5 | C4 | C7 | H7 | 71.8° | 163.9° |
| C5 | C4 | C7 | H7A | 171.6° | 43.9° |
| C6 | C4 | C5 | H5 | 55.0° | 63.0° |
| C6 | C4 | C5 | H5A | 175.0° | 56.9° |
| C6 | C4 | C5 | H5B | 65.0° | 177.0° |
| C4 | C6 | H6 | H6A | 120.0° | 120.0° |
| C4 | C6 | H6 | H6B | 120.0° | 120.0° |
| C4 | C6 | H6A | H6B | 120.0° | 120.0° |
| C6 | C4 | C7 | C8 | 163.6° | 44.0° |
| C6 | C4 | C7 | H7 | 41.9° | 76.1° |
| C6 | C4 | C7 | H7A | 74.7° | 163.9° |
| C7 | C4 | C5 | H5 | 58.8° | 177.0° |
| C7 | C4 | C5 | H5A | 61.2° | 63.0° |
| C7 | C4 | C5 | H5B | 178.8° | 57.0° |
| C7 | C4 | C6 | H6 | 59.2° | 58.5° |
| C7 | C4 | C6 | H6A | 179.2° | 61.5° |
| C7 | C4 | C6 | H6B | 60.8° | 178.5° |
| C4 | C7 | C8 | H7 | 121.7° | 120.0° |
| C4 | C7 | C8 | H7A | 121.7° | 119.9° |
| C4 | C7 | H7 | H7A | 114.5° | 120.0° |
| C4 | C7 | C8 | C9 | 149.1° | 42.6° |
| C4 | C7 | C8 | C10 | 36.3° | 77.5° |
| C4 | C7 | C8 | C11 | 91.8° | 162.5° |
| H5 | C5 | H5A | H5B | 120.0° | 120.0° |
| H6 | C6 | H6A | H6B | 120.0° | 119.9° |
| C8 | C7 | H7 | H7A | 114.5° | 120.1° |
| C7 | C8 | C9 | C10 | 123.0° | 120.0° |
| C7 | C8 | C9 | C11 | 116.0° | 120.0° |
| C7 | C8 | C10 | C11 | 126.2° | 120.0° |
| C7 | C8 | C9 | H9 | 180.0° | 64.4° |
| C7 | C8 | C9 | H9A | 60.0° | 175.6° |
| C7 | C8 | C9 | H9B | 60.0° | 55.6° |
| C7 | C8 | C10 | H10 | 180.0° | 68.0° |
| C7 | C8 | C10 | H10A | 60.0° | 172.0° |
| C7 | C8 | C10 | H10B | 60.0° | 52.0° |
| C7 | C8 | C11 | C12 | 132.7° | 162.1° |
| C7 | C8 | C11 | H11 | 105.6° | 42.2° |
| C7 | C8 | C11 | H11A | 10.9° | 77.8° |
| H7 | C7 | C8 | C9 | 89.2° | 162.5° |
| H7 | C7 | C8 | C10 | 158.0° | 42.5° |
| H7 | C7 | C8 | C11 | 29.9° | 77.5° |
| H7A | C7 | C8 | C9 | 27.4° | 77.4° |
| H7A | C7 | C8 | C10 | 85.4° | 162.6° |
| H7A | C7 | C8 | C11 | 146.5° | 42.6° |
| C9 | C8 | C10 | C11 | 121.3° | 120.0° |
| C8 | C9 | H9 | H9A | 120.0° | 120.0° |
| C8 | C9 | H9 | H9B | 120.0° | 120.0° |
| C8 | C9 | H9A | H9B | 120.0° | 120.0° |
| C9 | C8 | C10 | H10 | 67.5° | 171.9° |
| C9 | C8 | C10 | H10A | 52.5° | 51.9° |
| C9 | C8 | C10 | H10B | 172.5° | 68.1° |
| C9 | C8 | C11 | C12 | 19.9° | 77.9° |
| C9 | C8 | C11 | H11 | 141.7° | 162.2° |
| C9 | C8 | C11 | H11A | 101.9° | 42.2° |
| C10 | C8 | C9 | H9 | 57.0° | 55.6° |
| C10 | C8 | C9 | H9A | 177.0° | 64.3° |
| C10 | C8 | C9 | H9B | 63.0° | 175.6° |
| C8 | C10 | H10 | H10A | 120.0° | 120.0° |
| C8 | C10 | H10 | H10B | 120.0° | 120.0° |
| C8 | C10 | H10A | H10B | 120.0° | 120.0° |
| C10 | C8 | C11 | C12 | 96.1° | 42.1° |
| C10 | C8 | C11 | H11 | 25.7° | 77.8° |
| C10 | C8 | C11 | H11A | 142.2° | 162.2° |
| C11 | C8 | C9 | H9 | 64.0° | 175.6° |
| C11 | C8 | C9 | H9A | 56.0° | 55.6° |
| C11 | C8 | C9 | H9B | 176.0° | 64.4° |
| C11 | C8 | C10 | H10 | 53.8° | 52.0° |
| C11 | C8 | C10 | H10A | 173.8° | 68.0° |
| C11 | C8 | C10 | H10B | 66.2° | 172.0° |
| C8 | C11 | C12 | H11 | 121.8° | 120.0° |
| C8 | C11 | C12 | H11A | 121.7° | 120.1° |
| C8 | C11 | H11 | H11A | 114.3° | 120.0° |
| C8 | C11 | C12 | C13 | 70.4° | 75.1° |
| C8 | C11 | C12 | C14 | 170.6° | 164.9° |
| C8 | C11 | C12 | C15 | 58.4° | 44.9° |
| H9 | C9 | H9A | H9B | 119.9° | 120.0° |
| H10 | C10 | H10A | H10B | 120.0° | 120.0° |
| C12 | C11 | H11 | H11A | 114.2° | 120.0° |
| C11 | C12 | C13 | C14 | 120.6° | 120.0° |
| C11 | C12 | C13 | C15 | 131.0° | 120.0° |
| C11 | C12 | C14 | C15 | 120.0° | 120.0° |
| C11 | C12 | C13 | H13 | 180.0° | 44.5° |
| C11 | C12 | C13 | H13A | 60.0° | 164.6° |
| C11 | C12 | C13 | H13B | 60.0° | 75.5° |
| C11 | C12 | C14 | H14 | 180.0° | 60.0° |
| C11 | C12 | C14 | H14A | 60.0° | 180.0° |
| C11 | C12 | C14 | H14B | 60.0° | 60.0° |
| C11 | C12 | C15 | H15 | 180.0° | 64.1° |
| C11 | C12 | C15 | H15A | 60.0° | 175.9° |
| C11 | C12 | C15 | H15B | 60.0° | 55.9° |
| H11 | C11 | C12 | C13 | 167.8° | 44.9° |
| H11 | C11 | C12 | C14 | 48.8° | 75.1° |
| H11 | C11 | C12 | C15 | 63.3° | 164.9° |
| H11A | C11 | C12 | C13 | 51.4° | 164.8° |
| H11A | C11 | C12 | C14 | 67.7° | 44.9° |
| H11A | C11 | C12 | C15 | 179.8° | 75.1° |
| C13 | C12 | C14 | C15 | 113.6° | 120.0° |
| C12 | C13 | H13 | H13A | 120.0° | 120.0° |
| C12 | C13 | H13 | H13B | 120.0° | 120.0° |
| C12 | C13 | H13A | H13B | 119.9° | 120.0° |
| C13 | C12 | C14 | H14 | 53.6° | 180.0° |
| C13 | C12 | C14 | H14A | 173.6° | 60.0° |
| C13 | C12 | C14 | H14B | 66.4° | 60.0° |
| C13 | C12 | C15 | H15 | 47.0° | 55.9° |
| C13 | C12 | C15 | H15A | 73.0° | 64.1° |
| C13 | C12 | C15 | H15B | 167.0° | 175.9° |
| C14 | C12 | C13 | H13 | 59.4° | 75.5° |
| C14 | C12 | C13 | H13A | 60.6° | 44.6° |
| C14 | C12 | C13 | H13B | 179.4° | 164.5° |
| C12 | C14 | H14 | H14A | 120.0° | 120.0° |
| C12 | C14 | H14 | H14B | 120.0° | 120.0° |
| C12 | C14 | H14A | H14B | 120.0° | 120.0° |
| C14 | C12 | C15 | H15 | 63.9° | 176.0° |
| C14 | C12 | C15 | H15A | 176.1° | 55.9° |
| C14 | C12 | C15 | H15B | 56.2° | 64.0° |
| C15 | C12 | C13 | H13 | 49.0° | 164.5° |
| C15 | C12 | C13 | H13A | 169.0° | 75.5° |
| C15 | C12 | C13 | H13B | 71.1° | 44.5° |
| C15 | C12 | C14 | H14 | 60.0° | 60.0° |
| C15 | C12 | C14 | H14A | 60.0° | 60.0° |
| C15 | C12 | C14 | H14B | 180.0° | 180.0° |
| C12 | C15 | H15 | H15A | 120.0° | 120.0° |
| C12 | C15 | H15 | H15B | 120.0° | 120.0° |
| C12 | C15 | H15A | H15B | 120.0° | 120.0° |
| H13 | C13 | H13A | H13B | 120.0° | 120.0° |
| H14 | C14 | H14A | H14B | 120.0° | 120.0° |
| H15 | C15 | H15A | H15B | 120.0° | 120.0° |
