D12
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.52Å | |
C1 | H11 | sing | 1.09Å | 1.11Å | |
C1 | H12 | sing | 1.09Å | 1.11Å | |
C1 | H13 | sing | 1.09Å | 1.11Å | |
C2 | C3 | sing | 1.53Å | 1.52Å | |
C2 | H21 | sing | 1.09Å | 1.12Å | |
C2 | H22 | sing | 1.09Å | 1.11Å | |
C3 | C4 | sing | 1.53Å | 1.52Å | |
C3 | H31 | sing | 1.09Å | 1.11Å | |
C3 | H32 | sing | 1.09Å | 1.11Å | |
C4 | C5 | sing | 1.53Å | 1.52Å | |
C4 | H41 | sing | 1.09Å | 1.12Å | |
C4 | H42 | sing | 1.09Å | 1.11Å | |
C5 | C6 | sing | 1.53Å | 1.53Å | |
C5 | H51 | sing | 1.09Å | 1.11Å | |
C5 | H52 | sing | 1.09Å | 1.11Å | |
C6 | C7 | sing | 1.53Å | 1.53Å | |
C6 | H61 | sing | 1.09Å | 1.12Å | |
C6 | H62 | sing | 1.09Å | 1.11Å | |
C7 | C8 | sing | 1.53Å | 1.53Å | |
C7 | H71 | sing | 1.09Å | 1.11Å | |
C7 | H72 | sing | 1.09Å | 1.11Å | |
C8 | C9 | sing | 1.53Å | 1.53Å | |
C8 | H81 | sing | 1.09Å | 1.12Å | |
C8 | H82 | sing | 1.09Å | 1.11Å | |
C9 | C10 | sing | 1.53Å | 1.53Å | |
C9 | H91 | sing | 1.09Å | 1.11Å | |
C9 | H92 | sing | 1.09Å | 1.11Å | |
C10 | C11 | sing | 1.53Å | 1.53Å | |
C10 | H101 | sing | 1.09Å | 1.12Å | |
C10 | H102 | sing | 1.09Å | 1.11Å | |
C11 | C12 | sing | 1.53Å | 1.53Å | |
C11 | H111 | sing | 1.09Å | 1.11Å | |
C11 | H112 | sing | 1.09Å | 1.12Å | |
C12 | H121 | sing | 1.09Å | 1.11Å | |
C12 | H122 | sing | 1.09Å | 1.12Å | |
C12 | H123 | sing | 1.09Å | 1.12Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | H11 | 110.9° | 109.4° |
C2 | C1 | H12 | 111.6° | 109.6° |
C2 | C1 | H13 | 111.7° | 109.4° |
C1 | C2 | C3 | 110.9° | 109.5° |
C1 | C2 | H21 | 111.7° | 109.4° |
C1 | C2 | H22 | 111.7° | 109.4° |
H11 | C1 | H12 | 111.7° | 109.5° |
H11 | C1 | H13 | 111.7° | 109.5° |
H12 | C1 | H13 | 98.8° | 109.5° |
C3 | C2 | H21 | 111.7° | 109.5° |
C3 | C2 | H22 | 111.7° | 109.5° |
C2 | C3 | C4 | 108.9° | 109.5° |
C2 | C3 | H31 | 112.5° | 109.5° |
C2 | C3 | H32 | 112.4° | 109.5° |
H21 | C2 | H22 | 98.7° | 109.4° |
C4 | C3 | H31 | 112.4° | 109.4° |
C4 | C3 | H32 | 112.4° | 109.4° |
C3 | C4 | C5 | 110.6° | 109.5° |
C3 | C4 | H41 | 111.8° | 109.5° |
C3 | C4 | H42 | 111.8° | 109.5° |
H31 | C3 | H32 | 98.1° | 109.5° |
C5 | C4 | H41 | 111.8° | 109.4° |
C5 | C4 | H42 | 111.8° | 109.4° |
C4 | C5 | C6 | 109.3° | 109.5° |
C4 | C5 | H51 | 112.3° | 109.4° |
C4 | C5 | H52 | 112.3° | 109.4° |
H41 | C4 | H42 | 98.6° | 109.5° |
C6 | C5 | H51 | 112.2° | 109.5° |
C6 | C5 | H52 | 112.3° | 109.5° |
C5 | C6 | C7 | 110.8° | 109.5° |
C5 | C6 | H61 | 111.7° | 109.5° |
C5 | C6 | H62 | 111.8° | 109.5° |
H51 | C5 | H52 | 98.2° | 109.5° |
C7 | C6 | H61 | 111.7° | 109.4° |
C7 | C6 | H62 | 111.7° | 109.4° |
C6 | C7 | C8 | 110.9° | 109.5° |
C6 | C7 | H71 | 111.7° | 109.4° |
C6 | C7 | H72 | 111.7° | 109.4° |
H61 | C6 | H62 | 98.6° | 109.5° |
C8 | C7 | H71 | 111.7° | 109.5° |
C8 | C7 | H72 | 111.7° | 109.5° |
C7 | C8 | C9 | 109.5° | 109.5° |
C7 | C8 | H81 | 112.2° | 109.5° |
C7 | C8 | H82 | 112.3° | 109.5° |
H71 | C7 | H72 | 98.7° | 109.5° |
C9 | C8 | H81 | 112.2° | 109.4° |
C9 | C8 | H82 | 112.2° | 109.4° |
C8 | C9 | C10 | 111.2° | 109.5° |
C8 | C9 | H91 | 111.6° | 109.4° |
C8 | C9 | H92 | 111.6° | 109.4° |
H81 | C8 | H82 | 98.2° | 109.5° |
C10 | C9 | H91 | 111.5° | 109.5° |
C10 | C9 | H92 | 111.5° | 109.5° |
C9 | C10 | C11 | 109.9° | 109.5° |
C9 | C10 | H101 | 112.0° | 109.4° |
C9 | C10 | H102 | 112.1° | 109.4° |
H91 | C9 | H92 | 98.9° | 109.5° |
C11 | C10 | H101 | 112.1° | 109.5° |
C11 | C10 | H102 | 112.0° | 109.5° |
C10 | C11 | C12 | 111.0° | 109.5° |
C10 | C11 | H111 | 111.6° | 109.5° |
C10 | C11 | H112 | 111.6° | 109.5° |
H101 | C10 | H102 | 98.3° | 109.5° |
C12 | C11 | H111 | 111.6° | 109.4° |
C12 | C11 | H112 | 111.6° | 109.4° |
C11 | C12 | H121 | 111.1° | 109.6° |
C11 | C12 | H122 | 111.7° | 109.4° |
C11 | C12 | H123 | 111.6° | 109.4° |
H111 | C11 | H112 | 98.8° | 109.4° |
H121 | C12 | H122 | 111.5° | 109.5° |
H121 | C12 | H123 | 111.7° | 109.5° |
H122 | C12 | H123 | 98.7° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | H11 | H12 | 125.2° | 120.1° |
C2 | C1 | H11 | H13 | 125.3° | 119.9° |
C2 | C1 | H12 | H13 | 117.6° | 120.0° |
C1 | C2 | C3 | H21 | 125.3° | 120.0° |
C1 | C2 | C3 | H22 | 125.3° | 120.0° |
C1 | C2 | H21 | H22 | 117.6° | 119.9° |
C1 | C2 | C3 | C4 | 175.3° | 180.0° |
C1 | C2 | C3 | H31 | 59.5° | 60.0° |
C1 | C2 | C3 | H32 | 50.1° | 60.0° |
H11 | C1 | H12 | H13 | 117.7° | 120.0° |
H11 | C1 | C2 | C3 | 180.0° | 60.0° |
H11 | C1 | C2 | H21 | 54.7° | 180.0° |
H11 | C1 | C2 | H22 | 54.8° | 60.1° |
H12 | C1 | C2 | C3 | 54.8° | 180.0° |
H12 | C1 | C2 | H21 | 70.5° | 59.9° |
H12 | C1 | C2 | H22 | 180.0° | 59.9° |
H13 | C1 | C2 | C3 | 54.7° | 60.0° |
H13 | C1 | C2 | H21 | 180.0° | 60.1° |
H13 | C1 | C2 | H22 | 70.5° | 180.0° |
C3 | C2 | H21 | H22 | 117.6° | 120.0° |
C2 | C3 | C4 | H31 | 125.3° | 120.0° |
C2 | C3 | C4 | H32 | 125.2° | 120.0° |
C2 | C3 | H31 | H32 | 118.4° | 120.0° |
C2 | C3 | C4 | C5 | 171.8° | 180.0° |
C2 | C3 | C4 | H41 | 46.6° | 60.0° |
C2 | C3 | C4 | H42 | 63.0° | 60.0° |
H21 | C2 | C3 | C4 | 50.0° | 60.0° |
H21 | C2 | C3 | H31 | 175.3° | 180.0° |
H21 | C2 | C3 | H32 | 75.2° | 60.0° |
H22 | C2 | C3 | C4 | 59.4° | 60.0° |
H22 | C2 | C3 | H31 | 65.8° | 60.0° |
H22 | C2 | C3 | H32 | 175.4° | 180.0° |
C4 | C3 | H31 | H32 | 118.3° | 119.9° |
C3 | C4 | C5 | H41 | 125.3° | 120.0° |
C3 | C4 | C5 | H42 | 125.3° | 120.0° |
C3 | C4 | H41 | H42 | 117.8° | 120.0° |
C3 | C4 | C5 | C6 | 178.7° | 180.0° |
C3 | C4 | C5 | H51 | 56.1° | 60.0° |
C3 | C4 | C5 | H52 | 53.4° | 60.0° |
H31 | C3 | C4 | C5 | 62.9° | 60.0° |
H31 | C3 | C4 | H41 | 171.8° | 180.0° |
H31 | C3 | C4 | H42 | 62.3° | 60.0° |
H32 | C3 | C4 | C5 | 46.6° | 60.0° |
H32 | C3 | C4 | H41 | 78.7° | 60.0° |
H32 | C3 | C4 | H42 | 171.8° | 180.0° |
C5 | C4 | H41 | H42 | 117.7° | 119.9° |
C4 | C5 | C6 | H51 | 125.3° | 120.0° |
C4 | C5 | C6 | H52 | 125.3° | 120.0° |
C4 | C5 | H51 | H52 | 118.2° | 119.9° |
C4 | C5 | C6 | C7 | 172.4° | 180.0° |
C4 | C5 | C6 | H61 | 47.1° | 60.0° |
C4 | C5 | C6 | H62 | 62.4° | 60.0° |
H41 | C4 | C5 | C6 | 53.4° | 60.0° |
H41 | C4 | C5 | H51 | 178.7° | NaN° |
H41 | C4 | C5 | H52 | 71.8° | 60.0° |
H42 | C4 | C5 | C6 | 56.0° | 60.0° |
H42 | C4 | C5 | H51 | 69.2° | 60.0° |
H42 | C4 | C5 | H52 | 178.7° | NaN° |
C6 | C5 | H51 | H52 | 118.2° | 120.0° |
C5 | C6 | C7 | H61 | 125.3° | 120.0° |
C5 | C6 | C7 | H62 | 125.3° | 120.0° |
C5 | C6 | H61 | H62 | 117.7° | 120.0° |
C5 | C6 | C7 | C8 | 175.8° | 180.0° |
C5 | C6 | C7 | H71 | 50.6° | 60.0° |
C5 | C6 | C7 | H72 | 59.0° | 60.0° |
H51 | C5 | C6 | C7 | 62.3° | 60.0° |
H51 | C5 | C6 | H61 | 172.4° | 180.0° |
H51 | C5 | C6 | H62 | 62.9° | 60.0° |
H52 | C5 | C6 | C7 | 47.1° | 60.0° |
H52 | C5 | C6 | H61 | 78.2° | 60.0° |
H52 | C5 | C6 | H62 | 172.4° | 180.0° |
C7 | C6 | H61 | H62 | 117.6° | 120.0° |
C6 | C7 | C8 | H71 | 125.2° | 120.0° |
C6 | C7 | C8 | H72 | 125.3° | 120.0° |
C6 | C7 | H71 | H72 | 117.6° | 120.0° |
C6 | C7 | C8 | C9 | 174.2° | 180.0° |
C6 | C7 | C8 | H81 | 60.5° | 60.0° |
C6 | C7 | C8 | H82 | 48.9° | 60.0° |
H61 | C6 | C7 | C8 | 58.9° | 60.0° |
H61 | C6 | C7 | H71 | 175.9° | 180.0° |
H61 | C6 | C7 | H72 | 66.3° | 60.0° |
H62 | C6 | C7 | C8 | 50.5° | 60.0° |
H62 | C6 | C7 | H71 | 74.7° | 60.0° |
H62 | C6 | C7 | H72 | 175.8° | 180.0° |
C8 | C7 | H71 | H72 | 117.6° | 120.0° |
C7 | C8 | C9 | H81 | 125.3° | 120.0° |
C7 | C8 | C9 | H82 | 125.3° | 120.0° |
C7 | C8 | H81 | H82 | 118.2° | 120.0° |
C7 | C8 | C9 | C10 | 152.5° | 180.0° |
C7 | C8 | C9 | H91 | 27.3° | 60.0° |
C7 | C8 | C9 | H92 | 82.3° | 60.0° |
H71 | C7 | C8 | C9 | 49.0° | 60.0° |
H71 | C7 | C8 | H81 | 174.2° | 180.0° |
H71 | C7 | C8 | H82 | 76.3° | 60.0° |
H72 | C7 | C8 | C9 | 60.5° | 60.0° |
H72 | C7 | C8 | H81 | 64.7° | 60.0° |
H72 | C7 | C8 | H82 | 174.2° | 180.0° |
C9 | C8 | H81 | H82 | 118.1° | 119.9° |
C8 | C9 | C10 | H91 | 125.3° | 120.0° |
C8 | C9 | C10 | H92 | 125.2° | 120.0° |
C8 | C9 | H91 | H92 | 117.5° | 119.9° |
C8 | C9 | C10 | C11 | 160.8° | 180.0° |
C8 | C9 | C10 | H101 | 73.9° | 60.0° |
C8 | C9 | C10 | H102 | 35.6° | 60.0° |
H81 | C8 | C9 | C10 | 82.2° | 60.0° |
H81 | C8 | C9 | H91 | 152.5° | NaN° |
H81 | C8 | C9 | H92 | 43.0° | 60.0° |
H82 | C8 | C9 | C10 | 27.2° | 60.0° |
H82 | C8 | C9 | H91 | 98.1° | 60.0° |
H82 | C8 | C9 | H92 | 152.4° | NaN° |
C10 | C9 | H91 | H92 | 117.4° | 120.0° |
C9 | C10 | C11 | H101 | 125.3° | 120.0° |
C9 | C10 | C11 | H102 | 125.3° | 120.0° |
C9 | C10 | H101 | H102 | 118.0° | 119.9° |
C9 | C10 | C11 | C12 | 177.7° | 180.0° |
C9 | C10 | C11 | H111 | 57.0° | 60.0° |
C9 | C10 | C11 | H112 | 52.5° | 60.0° |
H91 | C9 | C10 | C11 | 35.6° | 60.0° |
H91 | C9 | C10 | H101 | 160.8° | 180.0° |
H91 | C9 | C10 | H102 | 89.7° | 60.0° |
H92 | C9 | C10 | C11 | 73.9° | 60.0° |
H92 | C9 | C10 | H101 | 51.4° | 60.0° |
H92 | C9 | C10 | H102 | 160.8° | 180.0° |
C11 | C10 | H101 | H102 | 117.9° | 120.0° |
C10 | C11 | C12 | H111 | 125.2° | 120.1° |
C10 | C11 | C12 | H112 | 125.2° | 120.1° |
C10 | C11 | H111 | H112 | 117.5° | 120.0° |
C10 | C11 | C12 | H121 | 180.0° | 180.0° |
C10 | C11 | C12 | H122 | 54.7° | 60.0° |
C10 | C11 | C12 | H123 | 54.7° | 60.0° |
H101 | C10 | C11 | C12 | 52.4° | 60.0° |
H101 | C10 | C11 | H111 | 177.7° | 180.0° |
H101 | C10 | C11 | H112 | 72.8° | 60.0° |
H102 | C10 | C11 | C12 | 57.0° | 60.0° |
H102 | C10 | C11 | H111 | 68.3° | 60.0° |
H102 | C10 | C11 | H112 | 177.8° | 180.0° |
C12 | C11 | H111 | H112 | 117.5° | 119.9° |
C11 | C12 | H121 | H122 | 125.3° | 120.0° |
C11 | C12 | H121 | H123 | 125.4° | 120.0° |
C11 | C12 | H122 | H123 | 117.5° | 119.9° |
H111 | C11 | C12 | H121 | 54.8° | 59.9° |
H111 | C11 | C12 | H122 | 180.0° | 180.0° |
H111 | C11 | C12 | H123 | 70.6° | 60.1° |
H112 | C11 | C12 | H121 | 54.7° | 59.9° |
H112 | C11 | C12 | H122 | 70.5° | 60.1° |
H112 | C11 | C12 | H123 | 179.9° | 180.0° |
H121 | C12 | H122 | H123 | 117.5° | 120.0° |