UNA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.53Å | 1.57Å | |
| C11 | H113 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C10 | C9 | sing | 1.53Å | 1.46Å | |
| C10 | H102 | sing | 1.09Å | 1.11Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C9 | C8 | sing | 1.53Å | 1.49Å | |
| C9 | H92 | sing | 1.09Å | 1.11Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C8 | C7 | sing | 1.53Å | 1.64Å | |
| C8 | H82 | sing | 1.09Å | 1.12Å | |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C7 | C6 | sing | 1.53Å | 1.56Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C7 | H71 | sing | 1.09Å | 1.11Å | |
| C6 | C5 | sing | 1.53Å | 1.52Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C5 | C4 | sing | 1.53Å | 1.57Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C4 | C3 | sing | 1.53Å | 1.55Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C3 | C2 | sing | 1.53Å | 1.61Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C2 | C1 | sing | 1.51Å | 1.48Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C1 | O1 | doub | 1.21Å | 1.15Å | |
| C1 | H1 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | H113 | 113.1° | 109.5° |
| C10 | C11 | H112 | 110.9° | 109.6° |
| C10 | C11 | H111 | 110.9° | 109.4° |
| C11 | C10 | C9 | 113.1° | 109.5° |
| C11 | C10 | H102 | 110.8° | 109.5° |
| C11 | C10 | H101 | 110.9° | 109.4° |
| H113 | C11 | H112 | 110.9° | 109.4° |
| H113 | C11 | H111 | 110.8° | 109.4° |
| H112 | C11 | H111 | 99.5° | 109.5° |
| C9 | C10 | H102 | 110.9° | 109.5° |
| C9 | C10 | H101 | 110.9° | 109.5° |
| C10 | C9 | C8 | 112.5° | 109.5° |
| C10 | C9 | H92 | 111.1° | 109.5° |
| C10 | C9 | H91 | 111.0° | 109.4° |
| H102 | C10 | H101 | 99.4° | 109.4° |
| C8 | C9 | H92 | 111.1° | 109.4° |
| C8 | C9 | H91 | 111.1° | 109.4° |
| C9 | C8 | C7 | 116.6° | 109.6° |
| C9 | C8 | H82 | 109.6° | 109.5° |
| C9 | C8 | H81 | 109.6° | 109.5° |
| H92 | C9 | H91 | 99.3° | 109.4° |
| C7 | C8 | H82 | 109.7° | 109.4° |
| C7 | C8 | H81 | 109.7° | 109.5° |
| C8 | C7 | C6 | 117.4° | 109.5° |
| C8 | C7 | H72 | 109.3° | 109.4° |
| C8 | C7 | H71 | 109.3° | 109.5° |
| H82 | C8 | H81 | 100.5° | 109.4° |
| C6 | C7 | H72 | 109.4° | 109.4° |
| C6 | C7 | H71 | 109.4° | 109.5° |
| C7 | C6 | C5 | 111.7° | 109.5° |
| C7 | C6 | H62 | 111.4° | 109.5° |
| C7 | C6 | H61 | 111.4° | 109.4° |
| H72 | C7 | H71 | 100.8° | 109.5° |
| C5 | C6 | H62 | 111.4° | 109.5° |
| C5 | C6 | H61 | 111.4° | 109.5° |
| C6 | C5 | C4 | 108.8° | 109.5° |
| C6 | C5 | H52 | 112.5° | 109.5° |
| C6 | C5 | H51 | 112.5° | 109.5° |
| H62 | C6 | H61 | 99.0° | 109.5° |
| C4 | C5 | H52 | 112.4° | 109.5° |
| C4 | C5 | H51 | 112.5° | 109.5° |
| C5 | C4 | C3 | 108.7° | 109.5° |
| C5 | C4 | H42 | 112.5° | 109.5° |
| C5 | C4 | H41 | 112.5° | 109.5° |
| H52 | C5 | H51 | 98.0° | 109.5° |
| C3 | C4 | H42 | 112.5° | 109.4° |
| C3 | C4 | H41 | 112.5° | 109.4° |
| C4 | C3 | C2 | 108.1° | 109.6° |
| C4 | C3 | H32 | 112.7° | 109.4° |
| C4 | C3 | H31 | 112.7° | 109.4° |
| H42 | C4 | H41 | 98.0° | 109.5° |
| C2 | C3 | H32 | 112.7° | 109.5° |
| C2 | C3 | H31 | 112.7° | 109.5° |
| C3 | C2 | C1 | 111.9° | 109.5° |
| C3 | C2 | H22 | 111.3° | 109.5° |
| C3 | C2 | H21 | 111.4° | 109.4° |
| H32 | C3 | H31 | 97.8° | 109.4° |
| C1 | C2 | H22 | 111.3° | 109.5° |
| C1 | C2 | H21 | 111.3° | 109.5° |
| C2 | C1 | O1 | 102.5° | 120.0° |
| C2 | C1 | H1 | 137.5° | 120.0° |
| H22 | C2 | H21 | 99.0° | 109.4° |
| O1 | C1 | H1 | 120.1° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | H113 | H112 | 125.3° | 120.1° |
| C10 | C11 | H113 | H111 | 125.2° | 119.9° |
| C10 | C11 | H112 | H111 | 116.8° | 120.0° |
| C11 | C10 | C9 | H102 | 125.3° | 120.0° |
| C11 | C10 | C9 | H101 | 125.3° | 120.0° |
| C11 | C10 | H102 | H101 | 116.7° | 119.9° |
| C11 | C10 | C9 | C8 | 2.0° | NaN° |
| C11 | C10 | C9 | H92 | 123.3° | 60.0° |
| C11 | C10 | C9 | H91 | 127.2° | 60.0° |
| H113 | C11 | H112 | H111 | 116.7° | 119.9° |
| H113 | C11 | C10 | C9 | 180.0° | 59.9° |
| H113 | C11 | C10 | H102 | 54.7° | NaN° |
| H113 | C11 | C10 | H101 | 54.7° | 60.1° |
| H112 | C11 | C10 | C9 | 54.7° | 180.0° |
| H112 | C11 | C10 | H102 | 70.6° | 60.0° |
| H112 | C11 | C10 | H101 | 180.0° | 60.0° |
| H111 | C11 | C10 | C9 | 54.8° | 60.0° |
| H111 | C11 | C10 | H102 | 179.9° | 60.1° |
| H111 | C11 | C10 | H101 | 70.5° | NaN° |
| C9 | C10 | H102 | H101 | 116.7° | 120.0° |
| C10 | C9 | C8 | H92 | 125.3° | 120.1° |
| C10 | C9 | C8 | H91 | 125.2° | 120.0° |
| C10 | C9 | H92 | H91 | 116.9° | 120.0° |
| C10 | C9 | C8 | C7 | 155.8° | 179.9° |
| C10 | C9 | C8 | H82 | 78.9° | 59.9° |
| C10 | C9 | C8 | H81 | 30.6° | 60.0° |
| H102 | C10 | C9 | C8 | 127.2° | 60.0° |
| H102 | C10 | C9 | H92 | 1.9° | 180.0° |
| H102 | C10 | C9 | H91 | 107.5° | 60.0° |
| H101 | C10 | C9 | C8 | 123.3° | 60.0° |
| H101 | C10 | C9 | H92 | 111.4° | 60.1° |
| H101 | C10 | C9 | H91 | 1.9° | 180.0° |
| C8 | C9 | H92 | H91 | 117.0° | 119.9° |
| C9 | C8 | C7 | H82 | 125.2° | 120.0° |
| C9 | C8 | C7 | H81 | 125.2° | 120.1° |
| C9 | C8 | H82 | H81 | 115.4° | 120.0° |
| C9 | C8 | C7 | C6 | 96.7° | 180.0° |
| C9 | C8 | C7 | H72 | 28.6° | 60.1° |
| C9 | C8 | C7 | H71 | 138.0° | 59.9° |
| H92 | C9 | C8 | C7 | 30.6° | 60.0° |
| H92 | C9 | C8 | H82 | 155.9° | 179.9° |
| H92 | C9 | C8 | H81 | 94.7° | 60.1° |
| H91 | C9 | C8 | C7 | 79.0° | 59.9° |
| H91 | C9 | C8 | H82 | 46.3° | 60.0° |
| H91 | C9 | C8 | H81 | 155.8° | 180.0° |
| C7 | C8 | H82 | H81 | 115.5° | 119.9° |
| C8 | C7 | C6 | H72 | 125.2° | 119.9° |
| C8 | C7 | C6 | H71 | 125.2° | 120.1° |
| C8 | C7 | H72 | H71 | 115.1° | 120.0° |
| C8 | C7 | C6 | C5 | 6.2° | 179.9° |
| C8 | C7 | C6 | H62 | 131.4° | 60.1° |
| C8 | C7 | C6 | H61 | 119.0° | 59.9° |
| H82 | C8 | C7 | C6 | 138.1° | 60.0° |
| H82 | C8 | C7 | H72 | 96.7° | 179.9° |
| H82 | C8 | C7 | H71 | 12.8° | 60.1° |
| H81 | C8 | C7 | C6 | 28.5° | 59.9° |
| H81 | C8 | C7 | H72 | 153.8° | 60.0° |
| H81 | C8 | C7 | H71 | 96.7° | 180.0° |
| C6 | C7 | H72 | H71 | 115.2° | 120.0° |
| C7 | C6 | C5 | H62 | 125.2° | 120.0° |
| C7 | C6 | C5 | H61 | 125.2° | 120.0° |
| C7 | C6 | H62 | H61 | 117.3° | 120.0° |
| C7 | C6 | C5 | C4 | 119.5° | NaN° |
| C7 | C6 | C5 | H52 | 5.7° | 60.0° |
| C7 | C6 | C5 | H51 | 115.2° | 60.0° |
| H72 | C7 | C6 | C5 | 119.0° | 60.0° |
| H72 | C7 | C6 | H62 | 6.2° | 180.0° |
| H72 | C7 | C6 | H61 | 115.8° | 60.0° |
| H71 | C7 | C6 | C5 | 131.4° | 60.0° |
| H71 | C7 | C6 | H62 | 103.3° | 60.0° |
| H71 | C7 | C6 | H61 | 6.2° | 180.0° |
| C5 | C6 | H62 | H61 | 117.3° | 120.0° |
| C6 | C5 | C4 | H52 | 125.3° | 120.0° |
| C6 | C5 | C4 | H51 | 125.3° | 120.0° |
| C6 | C5 | H52 | H51 | 118.4° | 120.0° |
| C6 | C5 | C4 | C3 | 143.8° | 180.0° |
| C6 | C5 | C4 | H42 | 91.0° | 60.0° |
| C6 | C5 | C4 | H41 | 18.6° | 60.0° |
| H62 | C6 | C5 | C4 | 115.2° | 60.0° |
| H62 | C6 | C5 | H52 | 119.5° | 180.0° |
| H62 | C6 | C5 | H51 | 10.1° | 60.0° |
| H61 | C6 | C5 | C4 | 5.7° | 60.0° |
| H61 | C6 | C5 | H52 | 131.0° | 59.9° |
| H61 | C6 | C5 | H51 | 119.6° | 180.0° |
| C4 | C5 | H52 | H51 | 118.4° | 120.0° |
| C5 | C4 | C3 | H42 | 125.2° | 120.0° |
| C5 | C4 | C3 | H41 | 125.2° | 120.0° |
| C5 | C4 | H42 | H41 | 118.4° | 120.0° |
| C5 | C4 | C3 | C2 | 42.7° | 180.0° |
| C5 | C4 | C3 | H32 | 168.0° | 60.0° |
| C5 | C4 | C3 | H31 | 82.5° | 59.9° |
| H52 | C5 | C4 | C3 | 18.5° | 60.0° |
| H52 | C5 | C4 | H42 | 143.7° | 180.0° |
| H52 | C5 | C4 | H41 | 106.7° | 59.9° |
| H51 | C5 | C4 | C3 | 90.9° | 59.9° |
| H51 | C5 | C4 | H42 | 34.3° | 60.1° |
| H51 | C5 | C4 | H41 | 143.8° | 179.9° |
| C3 | C4 | H42 | H41 | 118.4° | 119.9° |
| C4 | C3 | C2 | H32 | 125.3° | 120.0° |
| C4 | C3 | C2 | H31 | 125.2° | 120.0° |
| C4 | C3 | H32 | H31 | 118.6° | 119.9° |
| C4 | C3 | C2 | C1 | 177.9° | 180.0° |
| C4 | C3 | C2 | H22 | 56.9° | 60.0° |
| C4 | C3 | C2 | H21 | 52.6° | 60.0° |
| H42 | C4 | C3 | C2 | 82.5° | 60.0° |
| H42 | C4 | C3 | H32 | 42.7° | 180.0° |
| H42 | C4 | C3 | H31 | 152.2° | 60.1° |
| H41 | C4 | C3 | C2 | 167.9° | 60.0° |
| H41 | C4 | C3 | H32 | 66.8° | 60.1° |
| H41 | C4 | C3 | H31 | 42.7° | 180.0° |
| C2 | C3 | H32 | H31 | 118.6° | 120.0° |
| C3 | C2 | C1 | H22 | 125.3° | 120.1° |
| C3 | C2 | C1 | H21 | 125.3° | 120.0° |
| C3 | C2 | H22 | H21 | 117.2° | 119.9° |
| C3 | C2 | C1 | O1 | 144.3° | 120.0° |
| C3 | C2 | C1 | H1 | 35.6° | 59.9° |
| H32 | C3 | C2 | C1 | 52.6° | 60.0° |
| H32 | C3 | C2 | H22 | 177.9° | 180.0° |
| H32 | C3 | C2 | H21 | 72.7° | 60.0° |
| H31 | C3 | C2 | C1 | 56.9° | 60.0° |
| H31 | C3 | C2 | H22 | 68.3° | 60.1° |
| H31 | C3 | C2 | H21 | 177.8° | 180.0° |
| C1 | C2 | H22 | H21 | 117.2° | 120.0° |
| C2 | C1 | O1 | H1 | 180.0° | 180.0° |
| H22 | C2 | C1 | O1 | 19.1° | 0.0° |
| H22 | C2 | C1 | H1 | 160.9° | 180.0° |
| H21 | C2 | C1 | O1 | 90.3° | 120.0° |
| H21 | C2 | C1 | H1 | 89.7° | 60.0° |
