1PL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | sing | 1.53Å | 1.55Å | |
| C9 | C11 | sing | 1.55Å | 1.53Å | |
| C9 | C4 | sing | 1.52Å | 1.56Å | |
| C11 | C12 | sing | 1.55Å | 1.53Å | |
| C12 | C5 | sing | 1.55Å | 1.55Å | |
| C3 | C4 | sing | 1.52Å | 1.54Å | |
| C3 | C2 | sing | 1.54Å | 1.53Å | |
| C4 | C5 | sing | 1.55Å | 1.54Å | |
| C4 | C8 | sing | 1.54Å | 1.54Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C14 | C2 | sing | 1.53Å | 1.54Å | |
| C2 | C15 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.54Å | 1.55Å | |
| C8 | C1 | sing | 1.53Å | 1.56Å | |
| C8 | C7 | sing | 1.51Å | 1.54Å | |
| O2 | C13 | doub | 1.22Å | 1.24Å | |
| C6 | C7 | doub | 1.33Å | 1.33Å | |
| C6 | C13 | sing | 1.47Å | 1.53Å | |
| C13 | O1 | sing | 1.35Å | 1.25Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C11 | 111.3° | 110.1° |
| C10 | C9 | C4 | 114.9° | 110.1° |
| C9 | C10 | H101 | 109.5° | 109.5° |
| C9 | C10 | H102 | 109.5° | 109.5° |
| C9 | C10 | H103 | 109.4° | 109.5° |
| C10 | C9 | H9 | 102.6° | 110.0° |
| C11 | C9 | C4 | 103.0° | 106.4° |
| C9 | C11 | C12 | 101.4° | 104.2° |
| C11 | C9 | H9 | 114.6° | 110.1° |
| C9 | C11 | H111 | 112.2° | 110.5° |
| C9 | C11 | H112 | 113.9° | 110.5° |
| C9 | C4 | C3 | 115.1° | 115.0° |
| C9 | C4 | C5 | 106.8° | 107.5° |
| C9 | C4 | C8 | 110.5° | 112.4° |
| C4 | C9 | H9 | 110.9° | 110.1° |
| C11 | C12 | C5 | 106.7° | 102.9° |
| C12 | C11 | H111 | 112.3° | 110.5° |
| C12 | C11 | H112 | 113.9° | 110.5° |
| C11 | C12 | H121 | 110.4° | 110.8° |
| C11 | C12 | H122 | 111.0° | 110.7° |
| C12 | C5 | C4 | 104.0° | 103.3° |
| C12 | C5 | C6 | 107.0° | 110.0° |
| C5 | C12 | H121 | 110.4° | 110.8° |
| C5 | C12 | H122 | 111.0° | 110.7° |
| C12 | C5 | H5 | 113.1° | 112.4° |
| C4 | C3 | C2 | 106.4° | 106.4° |
| C3 | C4 | C5 | 110.2° | 111.8° |
| C3 | C4 | C8 | 107.9° | 107.0° |
| C4 | C3 | H31 | 110.5° | 110.1° |
| C4 | C3 | H32 | 111.2° | 110.1° |
| C3 | C2 | C14 | 109.8° | 109.9° |
| C3 | C2 | C15 | 113.1° | 109.9° |
| C3 | C2 | C1 | 103.0° | 107.3° |
| C2 | C3 | H31 | 110.5° | 110.1° |
| C2 | C3 | H32 | 111.2° | 110.1° |
| C5 | C4 | C8 | 106.1° | 102.5° |
| C4 | C5 | C6 | 105.0° | 105.0° |
| C4 | C5 | H5 | 114.8° | 113.1° |
| C4 | C8 | C1 | 104.5° | 106.1° |
| C4 | C8 | C7 | 105.6° | 105.3° |
| C4 | C8 | H8 | 115.3° | 111.0° |
| C5 | C6 | C7 | 112.8° | 111.2° |
| C5 | C6 | C13 | 123.8° | 124.4° |
| C6 | C5 | H5 | 112.2° | 112.4° |
| C14 | C2 | C15 | 107.6° | 109.9° |
| C14 | C2 | C1 | 111.4° | 110.0° |
| C2 | C14 | H141 | 109.5° | 109.5° |
| C2 | C14 | H142 | 109.5° | 109.4° |
| C2 | C14 | H143 | 109.4° | 109.5° |
| C15 | C2 | C1 | 111.9° | 109.9° |
| C2 | C15 | H151 | 109.5° | 109.5° |
| C2 | C15 | H152 | 109.5° | 109.5° |
| C2 | C15 | H153 | 109.5° | 109.5° |
| C2 | C1 | C8 | 107.7° | 107.8° |
| C2 | C1 | H11 | 110.0° | 109.8° |
| C2 | C1 | H12 | 110.4° | 109.8° |
| C1 | C8 | C7 | 110.3° | 111.3° |
| C8 | C1 | H11 | 110.1° | 109.8° |
| C8 | C1 | H12 | 110.4° | 109.9° |
| C1 | C8 | H8 | 110.9° | 111.0° |
| C8 | C7 | C6 | 110.5° | 110.8° |
| C7 | C8 | H8 | 110.0° | 111.8° |
| C8 | C7 | H7 | 124.8° | 124.6° |
| O2 | C13 | C6 | 118.0° | 120.0° |
| O2 | C13 | O1 | 123.3° | 120.0° |
| C7 | C6 | C13 | 123.4° | 124.4° |
| C6 | C7 | H7 | 124.8° | 124.6° |
| C6 | C13 | O1 | 118.7° | 120.0° |
| C13 | O1 | HO1 | 109.5° | 117.0° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H101 | C10 | H103 | 109.4° | 109.5° |
| H102 | C10 | H103 | 109.5° | 109.5° |
| H111 | C11 | H112 | 103.4° | 110.5° |
| H121 | C12 | H122 | 107.3° | 110.8° |
| H31 | C3 | H32 | 107.1° | 110.1° |
| H141 | C14 | H142 | 109.5° | 109.4° |
| H141 | C14 | H143 | 109.5° | 109.5° |
| H142 | C14 | H143 | 109.5° | 109.4° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H151 | C15 | H153 | 109.5° | 109.4° |
| H152 | C15 | H153 | 109.5° | 109.5° |
| H11 | C1 | H12 | 108.1° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C11 | C4 | 123.6° | 119.2° |
| C10 | C9 | C11 | H9 | 115.8° | 121.5° |
| C10 | C9 | C4 | H9 | 115.8° | 121.5° |
| C10 | C9 | C11 | C12 | 81.8° | 141.9° |
| C10 | C9 | C4 | C3 | 32.1° | 7.1° |
| C10 | C9 | C4 | C5 | 90.6° | 118.1° |
| C10 | C9 | C4 | C8 | 154.6° | 129.8° |
| C9 | C10 | H101 | H102 | 120.0° | 120.0° |
| C9 | C10 | H101 | H103 | 120.0° | 120.0° |
| C9 | C10 | H102 | H103 | 120.0° | 120.0° |
| C10 | C9 | C11 | H111 | 158.1° | 99.4° |
| C10 | C9 | C11 | H112 | 41.0° | 23.2° |
| C11 | C9 | C4 | H9 | 123.1° | 119.3° |
| C9 | C11 | C12 | H111 | 120.0° | 118.7° |
| C9 | C11 | C12 | H112 | 122.8° | 118.7° |
| C9 | C11 | C12 | C5 | 38.8° | 37.6° |
| C11 | C9 | C4 | C3 | 153.3° | 126.3° |
| C11 | C9 | C4 | C5 | 30.6° | 1.1° |
| C11 | C9 | C4 | C8 | 84.3° | 111.0° |
| C11 | C9 | C10 | H101 | 48.2° | 61.4° |
| C11 | C9 | C10 | H102 | 168.2° | 178.6° |
| C11 | C9 | C10 | H103 | 71.8° | 58.6° |
| C9 | C11 | H111 | H112 | 123.2° | 122.6° |
| C9 | C11 | C12 | H121 | 158.8° | 80.8° |
| C9 | C11 | C12 | H122 | 82.3° | 156.0° |
| C4 | C9 | C11 | C12 | 41.8° | 22.7° |
| C9 | C4 | C5 | C12 | 6.7° | 24.4° |
| C9 | C4 | C3 | C5 | 120.8° | 123.0° |
| C9 | C4 | C3 | C8 | 123.8° | 125.5° |
| C9 | C4 | C3 | C2 | 145.1° | 102.3° |
| C9 | C4 | C5 | C8 | 117.8° | 118.6° |
| C9 | C4 | C5 | C6 | 119.0° | 139.7° |
| C9 | C4 | C8 | C1 | 128.5° | 105.1° |
| C9 | C4 | C8 | C7 | 115.2° | 136.8° |
| C4 | C9 | C10 | H101 | 164.7° | 178.4° |
| C4 | C9 | C10 | H102 | 75.2° | 61.6° |
| C4 | C9 | C10 | H103 | 44.8° | 58.4° |
| C4 | C9 | C11 | H111 | 78.2° | 141.3° |
| C4 | C9 | C11 | H112 | 164.6° | 96.0° |
| C9 | C4 | C5 | H5 | 117.3° | 97.4° |
| C9 | C4 | C3 | H31 | 94.9° | 138.5° |
| C9 | C4 | C3 | H32 | 23.9° | 16.9° |
| C9 | C4 | C8 | H8 | 6.4° | 15.6° |
| C11 | C12 | C5 | H121 | 120.0° | 118.4° |
| C11 | C12 | C5 | H122 | 121.1° | 118.3° |
| C11 | C12 | C5 | C4 | 19.8° | 37.9° |
| C11 | C12 | C5 | C6 | 91.0° | 149.6° |
| C12 | C11 | C9 | H9 | 162.4° | 96.7° |
| C12 | C11 | H111 | H112 | 123.3° | 122.6° |
| C11 | C12 | H121 | H122 | 121.2° | 123.2° |
| C11 | C12 | C5 | H5 | 145.0° | 84.3° |
| C12 | C5 | C4 | C3 | 132.4° | 151.5° |
| C12 | C5 | C4 | C6 | 112.2° | 115.3° |
| C12 | C5 | C4 | H5 | 124.1° | 121.8° |
| C12 | C5 | C4 | C8 | 111.1° | 94.2° |
| C12 | C5 | C6 | H5 | 124.6° | 126.1° |
| C12 | C5 | C6 | C7 | 107.8° | 97.1° |
| C12 | C5 | C6 | C13 | 71.1° | 83.0° |
| C5 | C12 | C11 | H111 | 81.2° | 156.3° |
| C5 | C12 | C11 | H112 | 161.6° | 81.1° |
| C5 | C12 | H121 | H122 | 121.1° | 123.2° |
| C4 | C3 | C2 | H31 | 120.0° | 119.3° |
| C4 | C3 | C2 | H32 | 121.2° | 119.2° |
| C3 | C4 | C5 | C8 | 116.5° | 114.3° |
| C3 | C4 | C5 | C6 | 115.4° | 93.2° |
| C4 | C3 | C2 | C14 | 150.4° | 103.9° |
| C4 | C3 | C2 | C15 | 89.4° | 135.0° |
| C4 | C3 | C2 | C1 | 31.6° | 15.6° |
| C3 | C4 | C8 | C1 | 1.9° | 22.0° |
| C3 | C4 | C8 | C7 | 118.2° | 96.1° |
| C3 | C4 | C9 | H9 | 83.6° | 114.4° |
| C3 | C4 | C5 | H5 | 8.3° | 29.7° |
| C4 | C3 | H31 | H32 | 121.3° | 121.5° |
| C3 | C4 | C8 | H8 | 120.1° | 142.7° |
| C2 | C3 | C4 | C5 | 94.1° | 134.8° |
| C2 | C3 | C4 | C8 | 21.3° | 23.3° |
| C3 | C2 | C14 | C15 | 123.5° | 121.0° |
| C3 | C2 | C14 | C1 | 113.5° | 117.9° |
| C3 | C2 | C15 | C1 | 115.8° | 117.8° |
| C3 | C2 | C1 | C8 | 30.9° | 2.0° |
| C2 | C3 | H31 | H32 | 121.3° | 121.5° |
| C3 | C2 | C14 | H141 | 1.5° | 60.0° |
| C3 | C2 | C14 | H142 | 121.5° | 180.0° |
| C3 | C2 | C14 | H143 | 118.5° | 60.0° |
| C3 | C2 | C15 | H151 | 164.3° | 60.0° |
| C3 | C2 | C15 | H152 | 44.3° | 180.0° |
| C3 | C2 | C15 | H153 | 75.7° | 59.9° |
| C3 | C2 | C1 | H11 | 150.9° | 117.5° |
| C3 | C2 | C1 | H12 | 89.7° | 121.7° |
| C4 | C5 | C6 | H5 | 125.4° | 123.3° |
| C5 | C4 | C8 | C1 | 116.2° | 139.7° |
| C5 | C4 | C8 | C7 | 0.1° | 21.6° |
| C4 | C5 | C6 | C7 | 2.3° | 13.5° |
| C4 | C5 | C6 | C13 | 178.8° | 166.4° |
| C5 | C4 | C9 | H9 | 153.7° | 120.4° |
| C4 | C5 | C12 | H121 | 139.8° | 80.5° |
| C4 | C5 | C12 | H122 | 101.3° | 156.3° |
| C5 | C4 | C3 | H31 | 25.9° | 15.5° |
| C5 | C4 | C3 | H32 | 144.7° | 106.0° |
| C5 | C4 | C8 | H8 | 121.8° | 99.6° |
| C8 | C4 | C5 | C6 | 1.1° | 21.1° |
| C4 | C8 | C1 | C2 | 18.1° | 12.1° |
| C4 | C8 | C1 | C7 | 113.0° | 114.1° |
| C4 | C8 | C1 | H8 | 124.9° | 120.7° |
| C4 | C8 | C7 | H8 | 125.0° | 120.7° |
| C4 | C8 | C7 | C6 | 1.6° | 14.8° |
| C8 | C4 | C9 | H9 | 38.8° | 8.3° |
| C8 | C4 | C5 | H5 | 124.8° | 144.0° |
| C8 | C4 | C3 | H31 | 141.3° | 96.0° |
| C8 | C4 | C3 | H32 | 99.9° | 142.5° |
| C4 | C8 | C1 | H11 | 138.1° | 131.7° |
| C4 | C8 | C1 | H12 | 102.6° | 107.5° |
| C4 | C8 | C7 | H7 | 178.4° | 165.2° |
| C5 | C6 | C7 | C8 | 2.4° | 0.8° |
| C5 | C6 | C13 | O2 | 4.9° | 180.0° |
| C5 | C6 | C7 | C13 | 178.9° | 179.9° |
| C5 | C6 | C13 | O1 | 174.5° | 0.1° |
| C6 | C5 | C12 | H121 | 29.0° | 31.1° |
| C6 | C5 | C12 | H122 | 147.9° | 92.1° |
| C5 | C6 | C7 | H7 | 177.5° | 179.3° |
| C14 | C2 | C15 | C1 | 122.7° | 121.2° |
| C14 | C2 | C1 | C8 | 148.6° | 117.4° |
| C14 | C2 | C3 | H31 | 89.6° | 136.8° |
| C14 | C2 | C3 | H32 | 29.2° | 15.3° |
| C2 | C14 | H141 | H142 | 120.0° | 120.0° |
| C2 | C14 | H141 | H143 | 120.0° | 120.1° |
| C2 | C14 | H142 | H143 | 120.0° | 120.0° |
| C14 | C2 | C15 | H151 | 74.2° | 61.0° |
| C14 | C2 | C15 | H152 | 165.9° | 59.0° |
| C14 | C2 | C15 | H153 | 45.9° | 179.1° |
| C14 | C2 | C1 | H11 | 91.4° | 123.0° |
| C14 | C2 | C1 | H12 | 27.9° | 2.3° |
| C15 | C2 | C1 | C8 | 90.9° | 121.4° |
| C15 | C2 | C3 | H31 | 30.7° | 15.8° |
| C15 | C2 | C3 | H32 | 149.4° | 105.7° |
| C15 | C2 | C14 | H141 | 125.0° | 179.0° |
| C15 | C2 | C14 | H142 | 115.0° | 59.0° |
| C15 | C2 | C14 | H143 | 5.0° | 61.0° |
| C2 | C15 | H151 | H152 | 120.0° | 120.0° |
| C2 | C15 | H151 | H153 | 120.0° | 120.0° |
| C2 | C15 | H152 | H153 | 120.0° | 120.0° |
| C15 | C2 | C1 | H11 | 29.1° | 1.9° |
| C15 | C2 | C1 | H12 | 148.5° | 118.9° |
| C2 | C1 | C8 | H11 | 120.0° | 119.5° |
| C2 | C1 | C8 | H12 | 120.7° | 119.6° |
| C2 | C1 | C8 | C7 | 94.9° | 102.0° |
| C1 | C2 | C3 | H31 | 151.6° | 103.6° |
| C1 | C2 | C3 | H32 | 89.6° | 134.8° |
| C1 | C2 | C14 | H141 | 112.0° | 57.9° |
| C1 | C2 | C14 | H142 | 8.0° | 62.1° |
| C1 | C2 | C14 | H143 | 128.0° | 177.9° |
| C1 | C2 | C15 | H151 | 48.5° | 177.8° |
| C1 | C2 | C15 | H152 | 71.5° | 62.2° |
| C1 | C2 | C15 | H153 | 168.5° | 57.8° |
| C2 | C1 | H11 | H12 | 120.7° | 120.7° |
| C2 | C1 | C8 | H8 | 142.9° | 132.8° |
| C1 | C8 | C7 | H8 | 122.7° | 124.7° |
| C1 | C8 | C7 | C6 | 110.8° | 129.4° |
| C8 | C1 | H11 | H12 | 120.7° | 120.9° |
| C1 | C8 | C7 | H7 | 69.3° | 50.6° |
| C8 | C7 | C6 | H7 | 180.0° | 180.0° |
| C8 | C7 | C6 | C13 | 178.7° | 179.3° |
| C7 | C8 | C1 | H11 | 25.1° | 17.6° |
| C7 | C8 | C1 | H12 | 144.4° | 138.4° |
| O2 | C13 | C6 | C7 | 176.4° | 0.1° |
| O2 | C13 | C6 | O1 | 179.4° | 179.9° |
| O2 | C13 | O1 | HO1 | 0.0° | 0.0° |
| C7 | C6 | C13 | O1 | 4.3° | 180.0° |
| C7 | C6 | C5 | H5 | 127.7° | 136.8° |
| C6 | C7 | C8 | H8 | 126.6° | 105.9° |
| C13 | C6 | C5 | H5 | 53.4° | 43.1° |
| C13 | C6 | C7 | H7 | 1.4° | 0.6° |
| C6 | C13 | O1 | HO1 | 179.4° | 180.0° |
| H101 | C10 | H102 | H103 | 120.0° | 120.0° |
| H101 | C10 | C9 | H9 | 74.8° | 60.0° |
| H102 | C10 | C9 | H9 | 45.2° | 60.0° |
| H103 | C10 | C9 | H9 | 165.2° | 180.0° |
| H9 | C9 | C11 | H111 | 42.4° | 22.0° |
| H9 | C9 | C11 | H112 | 74.8° | 144.7° |
| H111 | C11 | C12 | H121 | 38.8° | 37.9° |
| H111 | C11 | C12 | H122 | 157.7° | 85.3° |
| H112 | C11 | C12 | H121 | 78.4° | 160.5° |
| H112 | C11 | C12 | H122 | 40.5° | 37.3° |
| H121 | C12 | C5 | H5 | 95.1° | 157.3° |
| H122 | C12 | C5 | H5 | 23.9° | 34.0° |
| H141 | C14 | H142 | H143 | 120.0° | 120.0° |
| H151 | C15 | H152 | H153 | 120.0° | 120.0° |
| H11 | C1 | C8 | H8 | 97.1° | 107.6° |
| H12 | C1 | C8 | H8 | 22.3° | 13.2° |
| H8 | C8 | C7 | H7 | 53.4° | 74.1° |
