D1T
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C10 | C9 | sing | 1.53Å | 1.54Å | |
C10 | H101 | sing | 1.09Å | 1.10Å | |
C10 | H102 | sing | 1.09Å | 1.10Å | |
C10 | H103 | sing | 1.09Å | 1.10Å | |
C9 | C8 | sing | 1.53Å | 1.53Å | |
C9 | H91 | sing | 1.09Å | 1.10Å | |
C9 | H92 | sing | 1.09Å | 1.10Å | |
C8 | C7 | sing | 1.53Å | 1.54Å | |
C8 | H81 | sing | 1.09Å | 1.10Å | |
C8 | H82 | sing | 1.09Å | 1.10Å | |
C7 | C6 | sing | 1.53Å | 1.54Å | |
C7 | H71 | sing | 1.09Å | 1.10Å | |
C7 | H72 | sing | 1.09Å | 1.10Å | |
C6 | C5 | sing | 1.53Å | 1.54Å | |
C6 | H61 | sing | 1.09Å | 1.10Å | |
C6 | H62 | sing | 1.09Å | 1.10Å | |
C5 | C4 | sing | 1.53Å | 1.52Å | |
C5 | H51 | sing | 1.09Å | 1.10Å | |
C5 | H52 | sing | 1.09Å | 1.10Å | |
C4 | C3 | sing | 1.53Å | 1.54Å | |
C4 | H41 | sing | 1.09Å | 1.10Å | |
C4 | H42 | sing | 1.09Å | 1.10Å | |
C3 | C2 | sing | 1.53Å | 1.54Å | |
C3 | H31 | sing | 1.09Å | 1.10Å | |
C3 | H32 | sing | 1.09Å | 1.10Å | |
C2 | C1 | sing | 1.53Å | 1.54Å | |
C2 | H21 | sing | 1.09Å | 1.10Å | |
C2 | H22 | sing | 1.09Å | 1.10Å | |
C1 | S1 | sing | 1.81Å | 1.83Å | |
C1 | H11 | sing | 1.09Å | 1.10Å | |
C1 | H12 | sing | 1.09Å | 1.10Å | |
S1 | HS1 | sing | 1.35Å | 1.30Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C9 | C10 | H101 | 109.5° | 109.5° |
C9 | C10 | H102 | 109.4° | 109.5° |
C9 | C10 | H103 | 109.5° | 109.5° |
C10 | C9 | C8 | 111.7° | 109.5° |
C10 | C9 | H91 | 108.7° | 109.4° |
C10 | C9 | H92 | 108.2° | 109.4° |
H101 | C10 | H102 | 109.5° | 109.5° |
H101 | C10 | H103 | 109.5° | 109.5° |
H102 | C10 | H103 | 109.5° | 109.4° |
C8 | C9 | H91 | 108.7° | 109.5° |
C8 | C9 | H92 | 108.3° | 109.5° |
C9 | C8 | C7 | 112.8° | 109.5° |
C9 | C8 | H81 | 108.4° | 109.5° |
C9 | C8 | H82 | 107.7° | 109.5° |
H91 | C9 | H92 | 111.2° | 109.5° |
C7 | C8 | H81 | 108.4° | 109.5° |
C7 | C8 | H82 | 107.6° | 109.5° |
C8 | C7 | C6 | 113.2° | 109.5° |
C8 | C7 | H71 | 108.3° | 109.5° |
C8 | C7 | H72 | 107.4° | 109.5° |
H81 | C8 | H82 | 112.0° | 109.5° |
C6 | C7 | H71 | 108.2° | 109.5° |
C6 | C7 | H72 | 107.4° | 109.5° |
C7 | C6 | C5 | 110.6° | 109.5° |
C7 | C6 | H61 | 109.1° | 109.5° |
C7 | C6 | H62 | 108.8° | 109.5° |
H71 | C7 | H72 | 112.4° | 109.5° |
C5 | C6 | H61 | 109.1° | 109.5° |
C5 | C6 | H62 | 108.8° | 109.5° |
C6 | C5 | C4 | 110.5° | 109.5° |
C6 | C5 | H51 | 109.1° | 109.5° |
C6 | C5 | H52 | 108.9° | 109.5° |
H61 | C6 | H62 | 110.4° | 109.5° |
C4 | C5 | H51 | 109.2° | 109.5° |
C4 | C5 | H52 | 108.9° | 109.5° |
C5 | C4 | C3 | 111.9° | 109.5° |
C5 | C4 | H41 | 108.7° | 109.5° |
C5 | C4 | H42 | 108.1° | 109.5° |
H51 | C5 | H52 | 110.3° | 109.5° |
C3 | C4 | H41 | 108.7° | 109.5° |
C3 | C4 | H42 | 108.1° | 109.5° |
C4 | C3 | C2 | 111.6° | 109.5° |
C4 | C3 | H31 | 108.8° | 109.5° |
C4 | C3 | H32 | 108.3° | 109.5° |
H41 | C4 | H42 | 111.4° | 109.5° |
C2 | C3 | H31 | 108.8° | 109.5° |
C2 | C3 | H32 | 108.3° | 109.5° |
C3 | C2 | C1 | 108.2° | 109.5° |
C3 | C2 | H21 | 109.9° | 109.5° |
C3 | C2 | H22 | 110.2° | 109.5° |
H31 | C3 | H32 | 111.1° | 109.4° |
C1 | C2 | H21 | 109.9° | 109.5° |
C1 | C2 | H22 | 110.2° | 109.5° |
C2 | C1 | S1 | 113.6° | 109.5° |
C2 | C1 | H11 | 108.1° | 109.5° |
C2 | C1 | H12 | 107.2° | 109.5° |
H21 | C2 | H22 | 108.5° | 109.5° |
S1 | C1 | H11 | 108.1° | 109.5° |
S1 | C1 | H12 | 107.2° | 109.5° |
C1 | S1 | HS1 | 109.5° | 103.0° |
H11 | C1 | H12 | 112.8° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
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 | C8 | H91 | 120.0° | 120.0° |
C10 | C9 | C8 | H92 | 119.0° | 120.0° |
C10 | C9 | H91 | H92 | 119.1° | 120.0° |
C10 | C9 | C8 | C7 | 176.1° | 180.0° |
C10 | C9 | C8 | H81 | 56.1° | 60.0° |
C10 | C9 | C8 | H82 | 65.3° | 60.0° |
H101 | C10 | H102 | H103 | 120.0° | 120.0° |
H101 | C10 | C9 | C8 | 176.9° | 180.0° |
H101 | C10 | C9 | H91 | 56.9° | 60.0° |
H101 | C10 | C9 | H92 | 64.0° | 60.0° |
H102 | C10 | C9 | C8 | 56.9° | 60.0° |
H102 | C10 | C9 | H91 | 63.1° | 60.0° |
H102 | C10 | C9 | H92 | 176.0° | 180.0° |
H103 | C10 | C9 | C8 | 63.1° | 60.0° |
H103 | C10 | C9 | H91 | 177.0° | 180.0° |
H103 | C10 | C9 | H92 | 56.0° | 60.0° |
C8 | C9 | H91 | H92 | 119.1° | 120.0° |
C9 | C8 | C7 | H81 | 120.0° | 120.0° |
C9 | C8 | C7 | H82 | 118.6° | 120.0° |
C9 | C8 | H81 | H82 | 118.7° | 120.0° |
C9 | C8 | C7 | C6 | 83.7° | 180.0° |
C9 | C8 | C7 | H71 | 156.3° | 60.0° |
C9 | C8 | C7 | H72 | 34.7° | 60.0° |
H91 | C9 | C8 | C7 | 63.9° | 60.0° |
H91 | C9 | C8 | H81 | 176.1° | 180.0° |
H91 | C9 | C8 | H82 | 54.7° | 60.0° |
H92 | C9 | C8 | C7 | 57.1° | 60.0° |
H92 | C9 | C8 | H81 | 62.9° | 60.0° |
H92 | C9 | C8 | H82 | 175.7° | 180.0° |
C7 | C8 | H81 | H82 | 118.6° | 120.0° |
C8 | C7 | C6 | H71 | 120.0° | 120.0° |
C8 | C7 | C6 | H72 | 118.4° | 120.0° |
C8 | C7 | H71 | H72 | 118.5° | 120.0° |
C8 | C7 | C6 | C5 | 179.6° | 180.0° |
C8 | C7 | C6 | H61 | 60.4° | 60.0° |
C8 | C7 | C6 | H62 | 60.1° | 60.0° |
H81 | C8 | C7 | C6 | 36.4° | 60.0° |
H81 | C8 | C7 | H71 | 83.6° | NaN° |
H81 | C8 | C7 | H72 | 154.7° | 60.0° |
H82 | C8 | C7 | C6 | 157.7° | 60.0° |
H82 | C8 | C7 | H71 | 37.7° | 60.0° |
H82 | C8 | C7 | H72 | 83.9° | NaN° |
C6 | C7 | H71 | H72 | 118.5° | 120.0° |
C7 | C6 | C5 | H61 | 120.0° | 120.0° |
C7 | C6 | C5 | H62 | 119.5° | 120.0° |
C7 | C6 | H61 | H62 | 119.5° | 120.0° |
C7 | C6 | C5 | C4 | 84.5° | 180.0° |
C7 | C6 | C5 | H51 | 35.5° | 60.0° |
C7 | C6 | C5 | H52 | 155.9° | 60.0° |
H71 | C7 | C6 | C5 | 59.5° | 60.0° |
H71 | C7 | C6 | H61 | 179.5° | NaN° |
H71 | C7 | C6 | H62 | 60.0° | 60.0° |
H72 | C7 | C6 | C5 | 62.1° | 60.0° |
H72 | C7 | C6 | H61 | 57.9° | 60.0° |
H72 | C7 | C6 | H62 | 178.4° | NaN° |
C5 | C6 | H61 | H62 | 119.5° | 120.0° |
C6 | C5 | C4 | H51 | 120.0° | 120.0° |
C6 | C5 | C4 | H52 | 119.6° | 120.0° |
C6 | C5 | H51 | H52 | 119.6° | 120.0° |
C6 | C5 | C4 | C3 | 157.4° | 180.0° |
C6 | C5 | C4 | H41 | 37.4° | 60.0° |
C6 | C5 | C4 | H42 | 83.6° | 60.0° |
H61 | C6 | C5 | C4 | 155.5° | 60.0° |
H61 | C6 | C5 | H51 | 84.5° | 180.0° |
H61 | C6 | C5 | H52 | 35.9° | 60.0° |
H62 | C6 | C5 | C4 | 35.0° | 60.0° |
H62 | C6 | C5 | H51 | 155.0° | 60.0° |
H62 | C6 | C5 | H52 | 84.6° | 180.0° |
C4 | C5 | H51 | H52 | 119.6° | 120.0° |
C5 | C4 | C3 | H41 | 120.0° | 120.0° |
C5 | C4 | C3 | H42 | 119.0° | 120.0° |
C5 | C4 | H41 | H42 | 119.0° | 120.0° |
C5 | C4 | C3 | C2 | 168.6° | 180.0° |
C5 | C4 | C3 | H31 | 48.6° | 60.0° |
C5 | C4 | C3 | H32 | 72.3° | 60.0° |
H51 | C5 | C4 | C3 | 82.6° | 60.0° |
H51 | C5 | C4 | H41 | 157.4° | 180.0° |
H51 | C5 | C4 | H42 | 36.3° | 60.0° |
H52 | C5 | C4 | C3 | 37.8° | 60.0° |
H52 | C5 | C4 | H41 | 82.2° | 60.0° |
H52 | C5 | C4 | H42 | 156.8° | 180.0° |
C3 | C4 | H41 | H42 | 119.0° | 120.0° |
C4 | C3 | C2 | H31 | 120.0° | 120.0° |
C4 | C3 | C2 | H32 | 119.1° | 120.0° |
C4 | C3 | H31 | H32 | 119.2° | 120.0° |
C4 | C3 | C2 | C1 | 153.1° | 180.0° |
C4 | C3 | C2 | H21 | 86.9° | 60.0° |
C4 | C3 | C2 | H22 | 32.6° | 60.0° |
H41 | C4 | C3 | C2 | 71.4° | 60.0° |
H41 | C4 | C3 | H31 | 168.6° | 180.0° |
H41 | C4 | C3 | H32 | 47.7° | 60.0° |
H42 | C4 | C3 | C2 | 49.6° | 60.0° |
H42 | C4 | C3 | H31 | 70.3° | 60.0° |
H42 | C4 | C3 | H32 | 168.7° | 180.0° |
C2 | C3 | H31 | H32 | 119.1° | 120.0° |
C3 | C2 | C1 | H21 | 120.0° | 120.0° |
C3 | C2 | C1 | H22 | 120.5° | 120.0° |
C3 | C2 | H21 | H22 | 120.5° | 120.0° |
C3 | C2 | C1 | S1 | 170.3° | 180.0° |
C3 | C2 | C1 | H11 | 69.6° | 60.0° |
C3 | C2 | C1 | H12 | 52.2° | 60.0° |
H31 | C3 | C2 | C1 | 33.1° | 60.0° |
H31 | C3 | C2 | H21 | 153.1° | 180.0° |
H31 | C3 | C2 | H22 | 87.5° | 60.0° |
H32 | C3 | C2 | C1 | 87.8° | 60.0° |
H32 | C3 | C2 | H21 | 32.2° | 60.0° |
H32 | C3 | C2 | H22 | 151.7° | 180.0° |
C1 | C2 | H21 | H22 | 120.5° | 120.0° |
C2 | C1 | S1 | H11 | 120.0° | 120.0° |
C2 | C1 | S1 | H12 | 118.2° | 120.0° |
C2 | C1 | H11 | H12 | 118.3° | 120.0° |
C2 | C1 | S1 | HS1 | 3.5° | 180.0° |
H21 | C2 | C1 | S1 | 50.3° | 60.0° |
H21 | C2 | C1 | H11 | 170.4° | 180.0° |
H21 | C2 | C1 | H12 | 67.8° | 60.0° |
H22 | C2 | C1 | S1 | 69.1° | 60.0° |
H22 | C2 | C1 | H11 | 50.9° | 60.0° |
H22 | C2 | C1 | H12 | 172.7° | 180.0° |
S1 | C1 | H11 | H12 | 118.3° | 120.0° |
H11 | C1 | S1 | HS1 | 116.5° | 60.0° |
H12 | C1 | S1 | HS1 | 121.6° | 60.0° |