OPD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | doub | 1.34Å | 54.03Å | |
| C8 | C9 | sing | 1.50Å | 0.00Å | |
| C8 | H81 | sing | 1.09Å | 0.00Å | |
| C7 | C6 | sing | 1.50Å | 1.51Å | |
| C7 | H71 | sing | 1.09Å | 1.08Å | |
| C5 | C1 | sing | 1.51Å | 1.51Å | |
| C5 | C4 | sing | 1.54Å | 1.58Å | |
| C5 | C6 | sing | 1.52Å | 1.56Å | |
| C5 | H51 | sing | 1.10Å | 1.10Å | |
| C1 | O6 | doub | 1.22Å | 1.23Å | |
| C1 | C2 | sing | 1.47Å | 1.46Å | |
| C2 | C3 | doub | 1.33Å | 1.34Å | |
| C2 | H21 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.50Å | 1.50Å | |
| C3 | H31 | sing | 1.08Å | 1.08Å | |
| C4 | C11 | sing | 1.52Å | 1.55Å | |
| C4 | H41 | sing | 1.10Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C11 | H111 | sing | 1.10Å | 1.10Å | |
| C11 | H112 | sing | 1.10Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C12 | H121 | sing | 1.10Å | 1.10Å | |
| C12 | H122 | sing | 1.10Å | 1.10Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C13 | H131 | sing | 1.10Å | 1.10Å | |
| C13 | H132 | sing | 1.10Å | 1.10Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | H141 | sing | 1.10Å | 1.10Å | |
| C14 | H142 | sing | 1.10Å | 1.10Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C15 | H151 | sing | 1.10Å | 1.10Å | |
| C15 | H152 | sing | 1.10Å | 1.10Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C16 | H161 | sing | 1.10Å | 1.10Å | |
| C16 | H162 | sing | 1.10Å | 1.10Å | |
| C17 | C18 | sing | 1.51Å | 1.51Å | |
| C17 | H171 | sing | 1.10Å | 1.10Å | |
| C17 | H172 | sing | 1.10Å | 1.10Å | |
| C18 | O20 | sing | 1.36Å | 1.33Å | |
| C18 | O19 | doub | 1.22Å | 1.22Å | |
| O20 | H201 | sing | 0.98Å | 0.95Å | |
| C6 | H61 | sing | 1.10Å | 1.10Å | |
| C6 | H62 | sing | 1.10Å | 1.10Å | |
| C9 | C10 | sing | 1.52Å | 0.00Å | |
| C9 | H91 | sing | 1.10Å | 0.00Å | |
| C9 | H92 | sing | 1.10Å | 0.00Å | |
| C10 | H101 | sing | 1.10Å | 0.00Å | |
| C10 | H102 | sing | 1.09Å | 0.00Å | |
| C10 | H103 | sing | 1.10Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C8 | C9 | 90.0° | 123.8° |
| C7 | C8 | H81 | 90.0° | 119.5° |
| C8 | C7 | C6 | 46.4° | 123.8° |
| C8 | C7 | H71 | 156.8° | 119.4° |
| C9 | C8 | H81 | 90.0° | 116.8° |
| C8 | C9 | C10 | 90.0° | 111.4° |
| C8 | C9 | H91 | 90.0° | 111.1° |
| C8 | C9 | H92 | 90.0° | 108.7° |
| C6 | C7 | H71 | 156.8° | 116.7° |
| C7 | C6 | C5 | 114.0° | 111.4° |
| C7 | C6 | H61 | 108.0° | 111.0° |
| C7 | C6 | H62 | 106.9° | 108.7° |
| C1 | C5 | C4 | 101.0° | 102.4° |
| C1 | C5 | C6 | 111.9° | 111.9° |
| C1 | C5 | H51 | 117.2° | 106.8° |
| C5 | C1 | O6 | 124.1° | 125.6° |
| C5 | C1 | C2 | 113.0° | 111.6° |
| C4 | C5 | C6 | 118.7° | 117.2° |
| C4 | C5 | H51 | 110.2° | 108.8° |
| C5 | C4 | C3 | 104.8° | 103.5° |
| C5 | C4 | C11 | 115.9° | 116.2° |
| C5 | C4 | H41 | 108.1° | 109.1° |
| C6 | C5 | H51 | 98.8° | 109.1° |
| C5 | C6 | H61 | 108.0° | 109.2° |
| C5 | C6 | H62 | 107.0° | 109.5° |
| O6 | C1 | C2 | 123.0° | 122.8° |
| C1 | C2 | C3 | 106.8° | 105.7° |
| C1 | C2 | H21 | 126.6° | 125.9° |
| C3 | C2 | H21 | 126.6° | 128.4° |
| C2 | C3 | C4 | 114.4° | 115.6° |
| C2 | C3 | H31 | 122.8° | 122.5° |
| C4 | C3 | H31 | 122.8° | 121.9° |
| C3 | C4 | C11 | 108.4° | 110.3° |
| C3 | C4 | H41 | 115.6° | 109.1° |
| C11 | C4 | H41 | 104.5° | 108.5° |
| C4 | C11 | C12 | 109.9° | 113.7° |
| C4 | C11 | H111 | 109.3° | 108.4° |
| C4 | C11 | H112 | 109.2° | 109.5° |
| C12 | C11 | H111 | 109.3° | 108.4° |
| C12 | C11 | H112 | 109.2° | 109.9° |
| C11 | C12 | C13 | 108.9° | 113.3° |
| C11 | C12 | H121 | 109.6° | 107.6° |
| C11 | C12 | H122 | 109.8° | 109.6° |
| H111 | C11 | H112 | 109.8° | 106.7° |
| C13 | C12 | H121 | 109.7° | 109.6° |
| C13 | C12 | H122 | 109.8° | 109.7° |
| C12 | C13 | C14 | 109.2° | 113.5° |
| C12 | C13 | H131 | 109.6° | 109.4° |
| C12 | C13 | H132 | 109.6° | 109.8° |
| H121 | C12 | H122 | 109.0° | 106.8° |
| C14 | C13 | H131 | 109.5° | 107.5° |
| C14 | C13 | H132 | 109.6° | 109.6° |
| C13 | C14 | C15 | 110.1° | 113.4° |
| C13 | C14 | H141 | 109.3° | 107.4° |
| C13 | C14 | H142 | 109.1° | 109.6° |
| H131 | C13 | H132 | 109.3° | 106.8° |
| C15 | C14 | H141 | 109.3° | 109.4° |
| C15 | C14 | H142 | 109.1° | 109.9° |
| C14 | C15 | C16 | 108.4° | 113.5° |
| C14 | C15 | H151 | 109.8° | 109.6° |
| C14 | C15 | H152 | 110.1° | 109.8° |
| H141 | C14 | H142 | 110.0° | 106.9° |
| C16 | C15 | H151 | 109.8° | 107.3° |
| C16 | C15 | H152 | 110.1° | 110.0° |
| C15 | C16 | C17 | 110.3° | 115.2° |
| C15 | C16 | H161 | 109.2° | 108.0° |
| C15 | C16 | H162 | 109.0° | 109.0° |
| H151 | C15 | H152 | 108.7° | 106.4° |
| C17 | C16 | H161 | 109.2° | 109.2° |
| C17 | C16 | H162 | 109.0° | 108.7° |
| C16 | C17 | C18 | 110.3° | 112.6° |
| C16 | C17 | H171 | 109.2° | 110.2° |
| C16 | C17 | H172 | 109.0° | 111.4° |
| H161 | C16 | H162 | 110.1° | 106.4° |
| C18 | C17 | H171 | 109.2° | 108.3° |
| C18 | C17 | H172 | 109.1° | 108.5° |
| C17 | C18 | O20 | 115.6° | 112.7° |
| C17 | C18 | O19 | 122.4° | 123.9° |
| H171 | C17 | H172 | 110.1° | 105.5° |
| O20 | C18 | O19 | 121.9° | 123.4° |
| C18 | O20 | H201 | 109.5° | 115.1° |
| H61 | C6 | H62 | 113.1° | 106.9° |
| C10 | C9 | H91 | 90.0° | 109.2° |
| C10 | C9 | H92 | 90.0° | 109.4° |
| C9 | C10 | H101 | 90.0° | 111.1° |
| C9 | C10 | H102 | 90.0° | 110.2° |
| C9 | C10 | H103 | 90.0° | 111.3° |
| H91 | C9 | H92 | 90.0° | 106.9° |
| H101 | C10 | H102 | 90.0° | 108.0° |
| H101 | C10 | H103 | 90.0° | 108.1° |
| H102 | C10 | H103 | 90.0° | 108.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C8 | C9 | H81 | 90.0° | 179.5° |
| C8 | C7 | C6 | H71 | 180.0° | 179.5° |
| C8 | C7 | C6 | C5 | 173.3° | 122.1° |
| C8 | C7 | C6 | H61 | 66.7° | 0.1° |
| C8 | C7 | C6 | H62 | 55.3° | 117.2° |
| C7 | C8 | C9 | C10 | 90.0° | 90.0° |
| C7 | C8 | C9 | H91 | 90.0° | 32.0° |
| C7 | C8 | C9 | H92 | 90.0° | 149.4° |
| C9 | C8 | C7 | C6 | 90.0° | 179.5° |
| C9 | C8 | C7 | H71 | 90.0° | 0.1° |
| C8 | C9 | C10 | H91 | 90.0° | 123.1° |
| C8 | C9 | C10 | H92 | 90.0° | 120.3° |
| C8 | C9 | H91 | H92 | 90.0° | 118.5° |
| C8 | C9 | C10 | H101 | 90.0° | 61.0° |
| C8 | C9 | C10 | H102 | 90.0° | 179.2° |
| C8 | C9 | C10 | H103 | 90.0° | 59.5° |
| H81 | C8 | C7 | C6 | 90.0° | 0.0° |
| H81 | C8 | C7 | H71 | 90.0° | 179.4° |
| H81 | C8 | C9 | C10 | 90.0° | 90.5° |
| H81 | C8 | C9 | H91 | 90.0° | 147.5° |
| H81 | C8 | C9 | H92 | 90.0° | 30.1° |
| C7 | C6 | C5 | C1 | 140.8° | 63.1° |
| C7 | C6 | C5 | C4 | 102.2° | 179.1° |
| C7 | C6 | C5 | H61 | 120.0° | 123.0° |
| C7 | C6 | C5 | H62 | 118.0° | 120.2° |
| C7 | C6 | C5 | H51 | 16.7° | 54.9° |
| C7 | C6 | H61 | H62 | 118.1° | 118.4° |
| H71 | C7 | C6 | C5 | 6.7° | 58.4° |
| H71 | C7 | C6 | H61 | 113.3° | 179.6° |
| H71 | C7 | C6 | H62 | 124.7° | 62.3° |
| C1 | C5 | C4 | C6 | 122.6° | 122.9° |
| C1 | C5 | C4 | H51 | 124.6° | 112.8° |
| C1 | C5 | C6 | H51 | 124.1° | 117.9° |
| C5 | C1 | O6 | C2 | 179.5° | 177.9° |
| C5 | C1 | C2 | C3 | 0.1° | 6.1° |
| C5 | C1 | C2 | H21 | 179.9° | 173.8° |
| C1 | C5 | C4 | C3 | 0.2° | 10.5° |
| C1 | C5 | C4 | C11 | 119.6° | 110.5° |
| C1 | C5 | C4 | H41 | 123.6° | 126.6° |
| C1 | C5 | C6 | H61 | 20.8° | 60.0° |
| C1 | C5 | C6 | H62 | 101.2° | 176.7° |
| C4 | C5 | C6 | H51 | 118.9° | 124.2° |
| C4 | C5 | C1 | O6 | 179.4° | 171.3° |
| C4 | C5 | C1 | C2 | 0.1° | 10.6° |
| C5 | C4 | C3 | C2 | 0.3° | 8.1° |
| C5 | C4 | C3 | C11 | 124.3° | 124.9° |
| C5 | C4 | C3 | H41 | 118.8° | 116.0° |
| C5 | C4 | C3 | H31 | 179.7° | 173.2° |
| C5 | C4 | C11 | H41 | 118.8° | 123.2° |
| C5 | C4 | C11 | C12 | 132.8° | 177.9° |
| C5 | C4 | C11 | H111 | 107.2° | 57.3° |
| C5 | C4 | C11 | H112 | 13.0° | 58.8° |
| C4 | C5 | C6 | H61 | 137.8° | 57.9° |
| C4 | C5 | C6 | H62 | 15.8° | 58.9° |
| C6 | C5 | C1 | O6 | 53.3° | 44.9° |
| C6 | C5 | C1 | C2 | 127.2° | 137.0° |
| C6 | C5 | C4 | C3 | 122.4° | 133.4° |
| C6 | C5 | C4 | C11 | 3.0° | 12.3° |
| C6 | C5 | C4 | H41 | 113.8° | 110.6° |
| C5 | C6 | H61 | H62 | 118.2° | 118.4° |
| H51 | C5 | C1 | O6 | 59.8° | 74.4° |
| H51 | C5 | C1 | C2 | 119.7° | 103.7° |
| H51 | C5 | C4 | C3 | 124.8° | 102.3° |
| H51 | C5 | C4 | C11 | 115.8° | 136.7° |
| H51 | C5 | C4 | H41 | 1.0° | 13.8° |
| H51 | C5 | C6 | H61 | 103.3° | 177.9° |
| H51 | C5 | C6 | H62 | 134.7° | 65.3° |
| O6 | C1 | C2 | C3 | 179.6° | 175.8° |
| O6 | C1 | C2 | H21 | 0.4° | 4.4° |
| C1 | C2 | C3 | H21 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.2° | 1.6° |
| C1 | C2 | C3 | H31 | 179.8° | 179.8° |
| C2 | C3 | C4 | H31 | 180.0° | 178.6° |
| C2 | C3 | C4 | C11 | 124.6° | 116.8° |
| C2 | C3 | C4 | H41 | 118.6° | 124.1° |
| H21 | C2 | C3 | C4 | 179.8° | 178.5° |
| H21 | C2 | C3 | H31 | 0.2° | 0.1° |
| C3 | C4 | C11 | H41 | 123.8° | 119.5° |
| C3 | C4 | C11 | C12 | 109.7° | 60.6° |
| C3 | C4 | C11 | H111 | 10.2° | 60.0° |
| C3 | C4 | C11 | H112 | 130.4° | 176.1° |
| H31 | C3 | C4 | C11 | 55.4° | 61.9° |
| H31 | C3 | C4 | H41 | 61.4° | 57.2° |
| C4 | C11 | C12 | H111 | 120.0° | 120.6° |
| C4 | C11 | C12 | H112 | 119.8° | 123.1° |
| C4 | C11 | H111 | H112 | 119.8° | 117.8° |
| C4 | C11 | C12 | C13 | 99.5° | 178.7° |
| C4 | C11 | C12 | H121 | 140.5° | 60.0° |
| C4 | C11 | C12 | H122 | 20.8° | 55.7° |
| H41 | C4 | C11 | C12 | 14.1° | 58.9° |
| H41 | C4 | C11 | H111 | 134.0° | 179.5° |
| H41 | C4 | C11 | H112 | 105.8° | 64.4° |
| C12 | C11 | H111 | H112 | 119.8° | 118.3° |
| C11 | C12 | C13 | H121 | 120.0° | 120.2° |
| C11 | C12 | C13 | H122 | 120.2° | 122.9° |
| C11 | C12 | H121 | H122 | 120.2° | 117.6° |
| C11 | C12 | C13 | C14 | 167.7° | 180.0° |
| C11 | C12 | C13 | H131 | 72.3° | 60.0° |
| C11 | C12 | C13 | H132 | 47.6° | 56.9° |
| H111 | C11 | C12 | C13 | 20.5° | 60.7° |
| H111 | C11 | C12 | H121 | 99.5° | 60.6° |
| H111 | C11 | C12 | H122 | 140.8° | 176.3° |
| H112 | C11 | C12 | C13 | 140.7° | 55.6° |
| H112 | C11 | C12 | H121 | 20.7° | 176.9° |
| H112 | C11 | C12 | H122 | 99.1° | 67.3° |
| C13 | C12 | H121 | H122 | 120.2° | 118.8° |
| C12 | C13 | C14 | H131 | 120.0° | 121.1° |
| C12 | C13 | C14 | H132 | 120.1° | 123.2° |
| C12 | C13 | H131 | H132 | 120.1° | 118.8° |
| C12 | C13 | C14 | C15 | 100.6° | 178.9° |
| C12 | C13 | C14 | H141 | 19.4° | 60.0° |
| C12 | C13 | C14 | H142 | 139.7° | 55.7° |
| H121 | C12 | C13 | C14 | 47.7° | 59.8° |
| H121 | C12 | C13 | H131 | 167.7° | 179.9° |
| H121 | C12 | C13 | H132 | 72.4° | 63.2° |
| H122 | C12 | C13 | C14 | 72.0° | 57.1° |
| H122 | C12 | C13 | H131 | 47.9° | 62.9° |
| H122 | C12 | C13 | H132 | 167.8° | 179.8° |
| C14 | C13 | H131 | H132 | 120.1° | 117.6° |
| C13 | C14 | C15 | H141 | 120.0° | 119.9° |
| C13 | C14 | C15 | H142 | 119.7° | 123.0° |
| C13 | C14 | H141 | H142 | 119.8° | 117.5° |
| C13 | C14 | C15 | C16 | 140.5° | 179.8° |
| C13 | C14 | C15 | H151 | 20.5° | 60.2° |
| C13 | C14 | C15 | H152 | 99.0° | 56.4° |
| H131 | C13 | C14 | C15 | 139.4° | 59.9° |
| H131 | C13 | C14 | H141 | 100.6° | 61.1° |
| H131 | C13 | C14 | H142 | 19.7° | 176.8° |
| H132 | C13 | C14 | C15 | 19.5° | 55.8° |
| H132 | C13 | C14 | H141 | 139.5° | 176.8° |
| H132 | C13 | C14 | H142 | 100.2° | 67.4° |
| C15 | C14 | H141 | H142 | 119.8° | 119.0° |
| C14 | C15 | C16 | H151 | 120.0° | 121.2° |
| C14 | C15 | C16 | H152 | 120.4° | 123.4° |
| C14 | C15 | H151 | H152 | 120.4° | 118.7° |
| C14 | C15 | C16 | C17 | 170.2° | 178.8° |
| C14 | C15 | C16 | H161 | 50.2° | 58.9° |
| C14 | C15 | C16 | H162 | 70.1° | 56.4° |
| H141 | C14 | C15 | C16 | 99.5° | 60.0° |
| H141 | C14 | C15 | H151 | 140.5° | 179.9° |
| H141 | C14 | C15 | H152 | 21.0° | 63.5° |
| H142 | C14 | C15 | C16 | 20.8° | 57.1° |
| H142 | C14 | C15 | H151 | 99.2° | 62.8° |
| H142 | C14 | C15 | H152 | 141.2° | 179.4° |
| C16 | C15 | H151 | H152 | 120.5° | 117.7° |
| C15 | C16 | C17 | H161 | 120.0° | 121.7° |
| C15 | C16 | C17 | H162 | 119.7° | 122.6° |
| C15 | C16 | H161 | H162 | 119.7° | 116.9° |
| C15 | C16 | C17 | C18 | 85.0° | 178.3° |
| C15 | C16 | C17 | H171 | 154.9° | 57.3° |
| C15 | C16 | C17 | H172 | 34.6° | 59.5° |
| H151 | C15 | C16 | C17 | 69.8° | 59.9° |
| H151 | C15 | C16 | H161 | 170.2° | 62.4° |
| H151 | C15 | C16 | H162 | 49.8° | 177.6° |
| H152 | C15 | C16 | C17 | 49.8° | 55.5° |
| H152 | C15 | C16 | H161 | 70.2° | 177.8° |
| H152 | C15 | C16 | H162 | 169.4° | 67.0° |
| C17 | C16 | H161 | H162 | 119.6° | 117.2° |
| C16 | C17 | C18 | H171 | 120.0° | 122.1° |
| C16 | C17 | C18 | H172 | 119.7° | 123.8° |
| C16 | C17 | H171 | H172 | 119.6° | 120.4° |
| C16 | C17 | C18 | O20 | 103.6° | 178.2° |
| C16 | C17 | C18 | O19 | 76.2° | 2.1° |
| H161 | C16 | C17 | C18 | 35.0° | 60.0° |
| H161 | C16 | C17 | H171 | 85.1° | 178.9° |
| H161 | C16 | C17 | H172 | 154.6° | 62.1° |
| H162 | C16 | C17 | C18 | 155.3° | 55.7° |
| H162 | C16 | C17 | H171 | 35.3° | 65.3° |
| H162 | C16 | C17 | H172 | 85.0° | 177.9° |
| C18 | C17 | H171 | H172 | 119.7° | 116.0° |
| C17 | C18 | O20 | O19 | 179.8° | 179.7° |
| C17 | C18 | O20 | H201 | 179.8° | 179.6° |
| H171 | C17 | C18 | O20 | 136.4° | 59.7° |
| H171 | C17 | C18 | O19 | 43.8° | 120.0° |
| H172 | C17 | C18 | O20 | 16.1° | 54.4° |
| H172 | C17 | C18 | O19 | 164.1° | 125.9° |
| O19 | C18 | O20 | H201 | 0.0° | 0.0° |
| C10 | C9 | H91 | H92 | 90.0° | 118.2° |
| C9 | C10 | H101 | H102 | 90.0° | 121.1° |
| C9 | C10 | H101 | H103 | 90.0° | 122.4° |
| C9 | C10 | H102 | H103 | 90.0° | 121.7° |
| H91 | C9 | C10 | H101 | 90.0° | 62.1° |
| H91 | C9 | C10 | H102 | 90.0° | 57.7° |
| H91 | C9 | C10 | H103 | 90.0° | 177.4° |
| H92 | C9 | C10 | H101 | 90.0° | 178.8° |
| H92 | C9 | C10 | H102 | 90.0° | 59.0° |
| H92 | C9 | C10 | H103 | 90.0° | 60.7° |
| H101 | C10 | H102 | H103 | 90.0° | 116.7° |
