TRD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C1 | H11 | sing | 1.09Å | 1.11Å | |
| C1 | H12 | sing | 1.09Å | 1.12Å | |
| C1 | H13 | sing | 1.09Å | 1.12Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C3 | C4 | sing | 1.53Å | 1.50Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| C4 | C5 | sing | 1.53Å | 1.50Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| C5 | C6 | sing | 1.53Å | 1.49Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| C6 | C7 | sing | 1.53Å | 1.50Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C7 | C8 | sing | 1.53Å | 1.50Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C8 | C9 | sing | 1.53Å | 1.50Å | |
| C8 | H81 | sing | 1.09Å | 1.11Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| C10 | C11 | sing | 1.53Å | 1.50Å | |
| C10 | H101 | sing | 1.09Å | 1.11Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C11 | H111 | sing | 1.09Å | 1.12Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C12 | C13 | sing | 1.53Å | 1.50Å | |
| C12 | H121 | sing | 1.09Å | 1.11Å | |
| C12 | H122 | sing | 1.09Å | 1.12Å | |
| C13 | H131 | sing | 1.09Å | 1.11Å | |
| C13 | H132 | sing | 1.09Å | 1.12Å | |
| C13 | H133 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H11 | 114.6° | 109.5° |
| C2 | C1 | H12 | 110.3° | 109.5° |
| C2 | C1 | H13 | 110.4° | 109.5° |
| C1 | C2 | C3 | 114.6° | 109.5° |
| C1 | C2 | H21 | 110.3° | 109.5° |
| C1 | C2 | H22 | 110.3° | 109.5° |
| H11 | C1 | H12 | 110.3° | 109.5° |
| H11 | C1 | H13 | 110.4° | 109.5° |
| H12 | C1 | H13 | 99.9° | 109.5° |
| C3 | C2 | H21 | 110.3° | 109.5° |
| C3 | C2 | H22 | 110.4° | 109.5° |
| C2 | C3 | C4 | 115.9° | 109.5° |
| C2 | C3 | H31 | 109.9° | 109.5° |
| C2 | C3 | H32 | 109.9° | 109.5° |
| H21 | C2 | H22 | 100.0° | 109.5° |
| C4 | C3 | H31 | 109.9° | 109.5° |
| C4 | C3 | H32 | 109.9° | 109.5° |
| C3 | C4 | C5 | 115.5° | 109.5° |
| C3 | C4 | H41 | 110.0° | 109.5° |
| C3 | C4 | H42 | 110.0° | 109.5° |
| H31 | C3 | H32 | 100.3° | 109.5° |
| C5 | C4 | H41 | 110.0° | 109.5° |
| C5 | C4 | H42 | 110.0° | 109.5° |
| C4 | C5 | C6 | 114.2° | 109.5° |
| C4 | C5 | H51 | 110.5° | 109.5° |
| C4 | C5 | H52 | 110.5° | 109.5° |
| H41 | C4 | H42 | 100.2° | 109.5° |
| C6 | C5 | H51 | 110.5° | 109.5° |
| C6 | C5 | H52 | 110.5° | 109.5° |
| C5 | C6 | C7 | 116.9° | 109.5° |
| C5 | C6 | H61 | 109.5° | 109.5° |
| C5 | C6 | H62 | 109.5° | 109.5° |
| H51 | C5 | H52 | 99.8° | 109.5° |
| C7 | C6 | H61 | 109.5° | 109.5° |
| C7 | C6 | H62 | 109.5° | 109.5° |
| C6 | C7 | C8 | 113.5° | 109.5° |
| C6 | C7 | H71 | 110.8° | 109.5° |
| C6 | C7 | H72 | 110.8° | 109.5° |
| H61 | C6 | H62 | 100.7° | 109.5° |
| C8 | C7 | H71 | 110.8° | 109.5° |
| C8 | C7 | H72 | 110.8° | 109.5° |
| C7 | C8 | C9 | 116.5° | 109.5° |
| C7 | C8 | H81 | 109.7° | 109.5° |
| C7 | C8 | H82 | 109.7° | 109.5° |
| H71 | C7 | H72 | 99.5° | 109.5° |
| C9 | C8 | H81 | 109.7° | 109.5° |
| C9 | C8 | H82 | 109.7° | 109.5° |
| C8 | C9 | C10 | 114.9° | 109.5° |
| C8 | C9 | H91 | 110.2° | 109.5° |
| C8 | C9 | H92 | 110.2° | 109.5° |
| H81 | C8 | H82 | 100.5° | 109.5° |
| C10 | C9 | H91 | 110.2° | 109.5° |
| C10 | C9 | H92 | 110.2° | 109.5° |
| C9 | C10 | C11 | 115.8° | 109.5° |
| C9 | C10 | H101 | 109.9° | 109.5° |
| C9 | C10 | H102 | 109.9° | 109.5° |
| H91 | C9 | H92 | 100.0° | 109.5° |
| C11 | C10 | H101 | 109.9° | 109.5° |
| C11 | C10 | H102 | 109.9° | 109.5° |
| C10 | C11 | C12 | 116.4° | 109.5° |
| C10 | C11 | H111 | 109.7° | 109.5° |
| C10 | C11 | H112 | 109.7° | 109.5° |
| H101 | C10 | H102 | 100.3° | 109.5° |
| C12 | C11 | H111 | 109.7° | 109.5° |
| C12 | C11 | H112 | 109.8° | 109.5° |
| C11 | C12 | C13 | 114.4° | 109.5° |
| C11 | C12 | H121 | 110.4° | 109.5° |
| C11 | C12 | H122 | 110.4° | 109.5° |
| H111 | C11 | H112 | 100.5° | 109.5° |
| C13 | C12 | H121 | 110.5° | 109.5° |
| C13 | C12 | H122 | 110.4° | 109.5° |
| C12 | C13 | H131 | 114.4° | 109.5° |
| C12 | C13 | H132 | 110.4° | 109.5° |
| C12 | C13 | H133 | 110.4° | 109.5° |
| H121 | C12 | H122 | 99.8° | 109.5° |
| H131 | C13 | H132 | 110.4° | 109.5° |
| H131 | C13 | H133 | 110.5° | 109.5° |
| H132 | C13 | H133 | 99.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H11 | H12 | 125.3° | 120.0° |
| C2 | C1 | H11 | H13 | 125.3° | 120.0° |
| C2 | C1 | H12 | H13 | 116.2° | 120.0° |
| C1 | C2 | C3 | H21 | 125.2° | 120.0° |
| C1 | C2 | C3 | H22 | 125.2° | 120.0° |
| C1 | C2 | H21 | H22 | 116.2° | 120.0° |
| C1 | C2 | C3 | C4 | 150.2° | 180.0° |
| C1 | C2 | C3 | H31 | 24.9° | 60.0° |
| C1 | C2 | C3 | H32 | 84.5° | 60.0° |
| H11 | C1 | H12 | H13 | 116.2° | 120.0° |
| H11 | C1 | C2 | C3 | 180.0° | 60.0° |
| H11 | C1 | C2 | H21 | 54.8° | 180.0° |
| H11 | C1 | C2 | H22 | 54.8° | 60.0° |
| H12 | C1 | C2 | C3 | 54.7° | 180.0° |
| H12 | C1 | C2 | H21 | 70.5° | 60.0° |
| H12 | C1 | C2 | H22 | 180.0° | 60.0° |
| H13 | C1 | C2 | C3 | 54.7° | 60.0° |
| H13 | C1 | C2 | H21 | 179.9° | 60.0° |
| H13 | C1 | C2 | H22 | 70.6° | 180.0° |
| C3 | C2 | H21 | H22 | 116.2° | 120.0° |
| C2 | C3 | C4 | H31 | 125.3° | 120.0° |
| C2 | C3 | C4 | H32 | 125.3° | 120.0° |
| C2 | C3 | H31 | H32 | 115.7° | 120.0° |
| C2 | C3 | C4 | C5 | 153.5° | 180.0° |
| C2 | C3 | C4 | H41 | 28.2° | 60.0° |
| C2 | C3 | C4 | H42 | 81.3° | 60.0° |
| H21 | C2 | C3 | C4 | 84.6° | 60.0° |
| H21 | C2 | C3 | H31 | 150.1° | NaN° |
| H21 | C2 | C3 | H32 | 40.7° | 60.0° |
| H22 | C2 | C3 | C4 | 25.0° | 60.0° |
| H22 | C2 | C3 | H31 | 100.3° | 60.0° |
| H22 | C2 | C3 | H32 | 150.3° | NaN° |
| C4 | C3 | H31 | H32 | 115.6° | 120.0° |
| C3 | C4 | C5 | H41 | 125.3° | 120.0° |
| C3 | C4 | C5 | H42 | 125.2° | 120.0° |
| C3 | C4 | H41 | H42 | 115.8° | 120.0° |
| C3 | C4 | C5 | C6 | 179.7° | 180.0° |
| C3 | C4 | C5 | H51 | 55.0° | 60.0° |
| C3 | C4 | C5 | H52 | 54.4° | 60.0° |
| H31 | C3 | C4 | C5 | 81.2° | 60.0° |
| H31 | C3 | C4 | H41 | 153.6° | 180.0° |
| H31 | C3 | C4 | H42 | 44.1° | 60.0° |
| H32 | C3 | C4 | C5 | 28.2° | 60.0° |
| H32 | C3 | C4 | H41 | 97.0° | 60.0° |
| H32 | C3 | C4 | H42 | 153.5° | 180.0° |
| C5 | C4 | H41 | H42 | 115.8° | 120.0° |
| C4 | C5 | C6 | H51 | 125.3° | 120.0° |
| C4 | C5 | C6 | H52 | 125.3° | 120.0° |
| C4 | C5 | H51 | H52 | 116.3° | 120.0° |
| C4 | C5 | C6 | C7 | 136.1° | 180.0° |
| C4 | C5 | C6 | H61 | 98.6° | 60.0° |
| C4 | C5 | C6 | H62 | 10.9° | 60.0° |
| H41 | C4 | C5 | C6 | 54.5° | 60.0° |
| H41 | C4 | C5 | H51 | 179.7° | 180.0° |
| H41 | C4 | C5 | H52 | 70.8° | 60.0° |
| H42 | C4 | C5 | C6 | 55.0° | 60.0° |
| H42 | C4 | C5 | H51 | 70.2° | 60.0° |
| H42 | C4 | C5 | H52 | 179.7° | 180.0° |
| C6 | C5 | H51 | H52 | 116.3° | 120.0° |
| C5 | C6 | C7 | H61 | 125.2° | 120.0° |
| C5 | C6 | C7 | H62 | 125.2° | 120.0° |
| C5 | C6 | H61 | H62 | 115.3° | 120.0° |
| C5 | C6 | C7 | C8 | 179.6° | 180.0° |
| C5 | C6 | C7 | H71 | 54.2° | 60.0° |
| C5 | C6 | C7 | H72 | 55.2° | 60.0° |
| H51 | C5 | C6 | C7 | 10.9° | 60.0° |
| H51 | C5 | C6 | H61 | 136.1° | 180.0° |
| H51 | C5 | C6 | H62 | 114.4° | 60.0° |
| H52 | C5 | C6 | C7 | 98.6° | 60.0° |
| H52 | C5 | C6 | H61 | 26.7° | 60.0° |
| H52 | C5 | C6 | H62 | 136.2° | 180.0° |
| C7 | C6 | H61 | H62 | 115.3° | 120.0° |
| C6 | C7 | C8 | H71 | 125.3° | 120.0° |
| C6 | C7 | C8 | H72 | 125.3° | 120.0° |
| C6 | C7 | H71 | H72 | 116.6° | 120.0° |
| C6 | C7 | C8 | C9 | 169.3° | 180.0° |
| C6 | C7 | C8 | H81 | 44.0° | 60.0° |
| C6 | C7 | C8 | H82 | 65.5° | 60.0° |
| H61 | C6 | C7 | C8 | 55.2° | 60.0° |
| H61 | C6 | C7 | H71 | 179.5° | 180.0° |
| H61 | C6 | C7 | H72 | 70.1° | 60.0° |
| H62 | C6 | C7 | C8 | 54.3° | 60.0° |
| H62 | C6 | C7 | H71 | 71.0° | 60.0° |
| H62 | C6 | C7 | H72 | 179.6° | 180.0° |
| C8 | C7 | H71 | H72 | 116.6° | 120.0° |
| C7 | C8 | C9 | H81 | 125.2° | 120.0° |
| C7 | C8 | C9 | H82 | 125.2° | 120.0° |
| C7 | C8 | H81 | H82 | 115.5° | 120.0° |
| C7 | C8 | C9 | C10 | 179.8° | 180.0° |
| C7 | C8 | C9 | H91 | 54.6° | 60.0° |
| C7 | C8 | C9 | H92 | 54.9° | 60.0° |
| H71 | C7 | C8 | C9 | 65.4° | 60.0° |
| H71 | C7 | C8 | H81 | 169.4° | 180.0° |
| H71 | C7 | C8 | H82 | 59.8° | 60.0° |
| H72 | C7 | C8 | C9 | 44.0° | 60.0° |
| H72 | C7 | C8 | H81 | 81.3° | 60.0° |
| H72 | C7 | C8 | H82 | 169.2° | 180.0° |
| C9 | C8 | H81 | H82 | 115.5° | 120.0° |
| C8 | C9 | C10 | H91 | 125.3° | 120.0° |
| C8 | C9 | C10 | H92 | 125.3° | 120.0° |
| C8 | C9 | H91 | H92 | 116.1° | 120.0° |
| C8 | C9 | C10 | C11 | 64.8° | 180.0° |
| C8 | C9 | C10 | H101 | 60.5° | 60.0° |
| C8 | C9 | C10 | H102 | 170.0° | 60.0° |
| H81 | C8 | C9 | C10 | 54.9° | 60.0° |
| H81 | C8 | C9 | H91 | 179.8° | 180.0° |
| H81 | C8 | C9 | H92 | 70.4° | 60.0° |
| H82 | C8 | C9 | C10 | 54.6° | 60.0° |
| H82 | C8 | C9 | H91 | 70.7° | 60.0° |
| H82 | C8 | C9 | H92 | 179.9° | 180.0° |
| C10 | C9 | H91 | H92 | 116.0° | 120.0° |
| C9 | C10 | C11 | H101 | 125.3° | 120.0° |
| C9 | C10 | C11 | H102 | 125.2° | 120.0° |
| C9 | C10 | H101 | H102 | 115.7° | 120.0° |
| C9 | C10 | C11 | C12 | 179.9° | 180.0° |
| C9 | C10 | C11 | H111 | 54.7° | 60.0° |
| C9 | C10 | C11 | H112 | 54.8° | 60.0° |
| H91 | C9 | C10 | C11 | 169.9° | 60.0° |
| H91 | C9 | C10 | H101 | 64.8° | 180.0° |
| H91 | C9 | C10 | H102 | 44.7° | 60.0° |
| H92 | C9 | C10 | C11 | 60.4° | 60.0° |
| H92 | C9 | C10 | H101 | 174.3° | 60.0° |
| H92 | C9 | C10 | H102 | 64.8° | 180.0° |
| C11 | C10 | H101 | H102 | 115.7° | 120.0° |
| C10 | C11 | C12 | H111 | 125.2° | 120.0° |
| C10 | C11 | C12 | H112 | 125.3° | 120.0° |
| C10 | C11 | H111 | H112 | 115.4° | 120.0° |
| C10 | C11 | C12 | C13 | 173.5° | 180.0° |
| C10 | C11 | C12 | H121 | 61.2° | 60.0° |
| C10 | C11 | C12 | H122 | 48.2° | 60.0° |
| H101 | C10 | C11 | C12 | 54.8° | 60.0° |
| H101 | C10 | C11 | H111 | 179.9° | 180.0° |
| H101 | C10 | C11 | H112 | 70.5° | 60.0° |
| H102 | C10 | C11 | C12 | 54.7° | 60.0° |
| H102 | C10 | C11 | H111 | 70.5° | 60.0° |
| H102 | C10 | C11 | H112 | 180.0° | 180.0° |
| C12 | C11 | H111 | H112 | 115.6° | 120.0° |
| C11 | C12 | C13 | H121 | 125.3° | 120.0° |
| C11 | C12 | C13 | H122 | 125.2° | 120.0° |
| C11 | C12 | H121 | H122 | 116.2° | 120.0° |
| C11 | C12 | C13 | H131 | 180.0° | 180.0° |
| C11 | C12 | C13 | H132 | 54.7° | 60.0° |
| C11 | C12 | C13 | H133 | 54.7° | 60.0° |
| H111 | C11 | C12 | C13 | 48.3° | 60.0° |
| H111 | C11 | C12 | H121 | 173.6° | NaN° |
| H111 | C11 | C12 | H122 | 77.0° | 60.0° |
| H112 | C11 | C12 | C13 | 61.2° | 60.0° |
| H112 | C11 | C12 | H121 | 64.1° | 60.0° |
| H112 | C11 | C12 | H122 | 173.5° | NaN° |
| C13 | C12 | H121 | H122 | 116.3° | 120.0° |
| C12 | C13 | H131 | H132 | 125.2° | 120.0° |
| C12 | C13 | H131 | H133 | 125.3° | 120.0° |
| C12 | C13 | H132 | H133 | 116.2° | 120.0° |
| H121 | C12 | C13 | H131 | 54.8° | 60.0° |
| H121 | C12 | C13 | H132 | 180.0° | 180.0° |
| H121 | C12 | C13 | H133 | 70.6° | 60.0° |
| H122 | C12 | C13 | H131 | 54.7° | 60.0° |
| H122 | C12 | C13 | H132 | 70.5° | 60.0° |
| H122 | C12 | C13 | H133 | 180.0° | 180.0° |
| H131 | C13 | H132 | H133 | 116.3° | 120.0° |
