Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | O2 | doub | 1.21Å | 1.21Å | |
C1 | C2 | sing | 1.51Å | 1.52Å | |
C1 | H11 | sing | 1.08Å | 1.10Å | |
C2 | C3 | sing | 1.53Å | 1.54Å | |
C2 | H21 | sing | 1.09Å | 1.09Å | |
C2 | H22 | sing | 1.09Å | 1.07Å | |
C3 | C4 | sing | 1.53Å | 1.60Å | |
C3 | H31 | sing | 1.09Å | 1.09Å | |
C3 | H32 | sing | 1.09Å | 1.08Å | |
C4 | C5 | sing | 1.53Å | 1.57Å | |
C4 | H41 | sing | 1.09Å | 1.08Å | |
C4 | H42 | sing | 1.09Å | 1.08Å | |
C5 | C6 | sing | 1.53Å | 1.47Å | |
C5 | H51 | sing | 1.09Å | 1.07Å | |
C5 | H52 | sing | 1.09Å | 1.10Å | |
C6 | C7 | sing | 1.53Å | 1.53Å | |
C6 | H61 | sing | 1.09Å | 1.08Å | |
C6 | H62 | sing | 1.09Å | 1.08Å | |
C7 | C8 | sing | 1.53Å | 1.49Å | |
C7 | H71 | sing | 1.09Å | 1.07Å | |
C7 | H72 | sing | 1.09Å | 1.09Å | |
C8 | C9 | sing | 1.53Å | 1.49Å | |
C8 | H81 | sing | 1.09Å | 1.06Å | |
C8 | H82 | sing | 1.09Å | 1.07Å | |
C9 | CA | sing | 1.53Å | 1.50Å | |
C9 | H91 | sing | 1.09Å | 1.07Å | |
C9 | H92 | sing | 1.09Å | 1.07Å | |
CA | CB | sing | 1.53Å | 1.51Å | |
CA | HA1 | sing | 1.09Å | 1.08Å | |
CA | HA2 | sing | 1.09Å | 1.07Å | |
CB | CC | sing | 1.53Å | 1.56Å | |
CB | HB1 | sing | 1.09Å | 1.07Å | |
CB | HB2 | sing | 1.09Å | 1.06Å | |
CC | CD | sing | 1.53Å | 1.46Å | |
CC | HC1 | sing | 1.09Å | 1.08Å | |
CC | HC2 | sing | 1.09Å | 1.07Å | |
CD | CE | sing | 1.53Å | 1.47Å | |
CD | HD1 | sing | 1.09Å | 1.07Å | |
CD | HD2 | sing | 1.09Å | 1.07Å | |
CE | CF | sing | 1.53Å | 1.53Å | |
CE | HE1 | sing | 1.09Å | 1.09Å | |
CE | HE2 | sing | 1.09Å | 1.07Å | |
CF | CG | sing | 1.53Å | 1.47Å | |
CF | HF1 | sing | 1.09Å | 1.07Å | |
CF | HF2 | sing | 1.09Å | 1.08Å | |
CG | HG1 | sing | 1.09Å | 1.07Å | |
CG | HG2 | sing | 1.09Å | 1.06Å | |
CG | HG3 | sing | 1.09Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O2 | C1 | C2 | 120.0° | 120.0° |
O2 | C1 | H11 | 109.1° | 120.0° |
C2 | C1 | H11 | 130.9° | 119.9° |
C1 | C2 | C3 | 113.3° | 109.5° |
C1 | C2 | H21 | 109.7° | 109.4° |
C1 | C2 | H22 | 101.9° | 109.5° |
C3 | C2 | H21 | 110.6° | 109.5° |
C3 | C2 | H22 | 107.6° | 109.5° |
C2 | C3 | C4 | 110.4° | 109.5° |
C2 | C3 | H31 | 105.8° | 109.4° |
C2 | C3 | H32 | 108.9° | 109.5° |
H21 | C2 | H22 | 113.6° | 109.4° |
C4 | C3 | H31 | 115.9° | 109.4° |
C4 | C3 | H32 | 109.2° | 109.5° |
C3 | C4 | C5 | 110.8° | 109.4° |
C3 | C4 | H41 | 111.7° | 109.4° |
C3 | C4 | H42 | 112.6° | 109.5° |
H31 | C3 | H32 | 106.4° | 109.5° |
C5 | C4 | H41 | 105.9° | 109.5° |
C5 | C4 | H42 | 108.2° | 109.5° |
C4 | C5 | C6 | 110.8° | 109.4° |
C4 | C5 | H51 | 110.7° | 109.5° |
C4 | C5 | H52 | 116.3° | 109.5° |
H41 | C4 | H42 | 107.3° | 109.5° |
C6 | C5 | H51 | 103.9° | 109.5° |
C6 | C5 | H52 | 102.2° | 109.4° |
C5 | C6 | C7 | 108.3° | 109.4° |
C5 | C6 | H61 | 105.9° | 109.5° |
C5 | C6 | H62 | 108.7° | 109.4° |
H51 | C5 | H52 | 111.8° | 109.5° |
C7 | C6 | H61 | 115.2° | 109.5° |
C7 | C6 | H62 | 109.8° | 109.5° |
C6 | C7 | C8 | 113.2° | 109.4° |
C6 | C7 | H71 | 104.1° | 109.5° |
C6 | C7 | H72 | 113.7° | 109.5° |
H61 | C6 | H62 | 108.9° | 109.5° |
C8 | C7 | H71 | 104.1° | 109.4° |
C8 | C7 | H72 | 109.0° | 109.4° |
C7 | C8 | C9 | 110.3° | 109.5° |
C7 | C8 | H81 | 114.3° | 109.4° |
C7 | C8 | H82 | 107.2° | 109.5° |
H71 | C7 | H72 | 112.3° | 109.5° |
C9 | C8 | H81 | 108.0° | 109.5° |
C9 | C8 | H82 | 109.4° | 109.5° |
C8 | C9 | CA | 108.6° | 109.5° |
C8 | C9 | H91 | 111.9° | 109.5° |
C8 | C9 | H92 | 107.8° | 109.5° |
H81 | C8 | H82 | 107.4° | 109.5° |
CA | C9 | H91 | 107.1° | 109.5° |
CA | C9 | H92 | 114.1° | 109.4° |
C9 | CA | CB | 108.1° | 109.5° |
C9 | CA | HA1 | 107.6° | 109.5° |
C9 | CA | HA2 | 111.9° | 109.5° |
H91 | C9 | H92 | 107.4° | 109.4° |
CB | CA | HA1 | 108.0° | 109.5° |
CB | CA | HA2 | 111.6° | 109.5° |
CA | CB | CC | 112.4° | 109.5° |
CA | CB | HB1 | 106.7° | 109.4° |
CA | CB | HB2 | 110.8° | 109.5° |
HA1 | CA | HA2 | 109.6° | 109.4° |
CC | CB | HB1 | 114.2° | 109.5° |
CC | CB | HB2 | 107.2° | 109.5° |
CB | CC | CD | 111.1° | 109.5° |
CB | CC | HC1 | 113.0° | 109.4° |
CB | CC | HC2 | 110.7° | 109.5° |
HB1 | CB | HB2 | 105.2° | 109.5° |
CD | CC | HC1 | 106.3° | 109.5° |
CD | CC | HC2 | 106.8° | 109.5° |
CC | CD | CE | 108.5° | 109.5° |
CC | CD | HD1 | 106.1° | 109.4° |
CC | CD | HD2 | 110.4° | 109.4° |
HC1 | CC | HC2 | 108.7° | 109.5° |
CE | CD | HD1 | 106.4° | 109.5° |
CE | CD | HD2 | 113.2° | 109.5° |
CD | CE | CF | 113.4° | 109.5° |
CD | CE | HE1 | 100.6° | 109.5° |
CD | CE | HE2 | 108.2° | 109.5° |
HD1 | CD | HD2 | 111.8° | 109.5° |
CF | CE | HE1 | 121.6° | 109.5° |
CF | CE | HE2 | 104.6° | 109.5° |
CE | CF | CG | 114.4° | 109.5° |
CE | CF | HF1 | 109.1° | 109.4° |
CE | CF | HF2 | 110.3° | 109.5° |
HE1 | CE | HE2 | 108.0° | 109.5° |
CG | CF | HF1 | 101.6° | 109.5° |
CG | CF | HF2 | 109.1° | 109.5° |
CF | CG | HG1 | 103.1° | 109.5° |
CF | CG | HG2 | 113.7° | 109.5° |
CF | CG | HG3 | 108.2° | 109.5° |
HF1 | CF | HF2 | 112.1° | 109.5° |
HG1 | CG | HG2 | 110.3° | 109.5° |
HG1 | CG | HG3 | 112.1° | 109.5° |
HG2 | CG | HG3 | 109.4° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O2 | C1 | C2 | H11 | 180.0° | 180.0° |
O2 | C1 | C2 | C3 | 16.0° | 125.0° |
O2 | C1 | C2 | H21 | 140.0° | 5.0° |
O2 | C1 | C2 | H22 | 99.4° | 115.0° |
C1 | C2 | C3 | H21 | 123.6° | 120.0° |
C1 | C2 | C3 | H22 | 111.9° | 120.1° |
C1 | C2 | H21 | H22 | 113.3° | 120.0° |
C1 | C2 | C3 | C4 | 165.8° | 180.0° |
C1 | C2 | C3 | H31 | 68.0° | 60.1° |
C1 | C2 | C3 | H32 | 46.0° | 59.9° |
H11 | C1 | C2 | C3 | 164.0° | 55.1° |
H11 | C1 | C2 | H21 | 40.0° | 175.0° |
H11 | C1 | C2 | H22 | 80.7° | 65.0° |
C3 | C2 | H21 | H22 | 121.1° | 120.0° |
C2 | C3 | C4 | H31 | 120.2° | 119.9° |
C2 | C3 | C4 | H32 | 119.6° | 120.1° |
C2 | C3 | H31 | H32 | 115.7° | 120.0° |
C2 | C3 | C4 | C5 | 57.4° | 180.0° |
C2 | C3 | C4 | H41 | 175.2° | 60.1° |
C2 | C3 | C4 | H42 | 63.9° | 60.0° |
H21 | C2 | C3 | C4 | 42.3° | 60.0° |
H21 | C2 | C3 | H31 | 168.4° | 180.0° |
H21 | C2 | C3 | H32 | 77.5° | 60.0° |
H22 | C2 | C3 | C4 | 82.3° | 59.9° |
H22 | C2 | C3 | H31 | 43.9° | 60.0° |
H22 | C2 | C3 | H32 | 157.9° | NaN° |
C4 | C3 | H31 | H32 | 121.6° | 120.0° |
C3 | C4 | C5 | H41 | 121.3° | 119.9° |
C3 | C4 | C5 | H42 | 123.9° | 120.0° |
C3 | C4 | H41 | H42 | 123.9° | 120.0° |
C3 | C4 | C5 | C6 | 155.8° | 180.0° |
C3 | C4 | C5 | H51 | 41.0° | 60.0° |
C3 | C4 | C5 | H52 | 88.1° | 60.0° |
H31 | C3 | C4 | C5 | 177.6° | 60.0° |
H31 | C3 | C4 | H41 | 64.6° | NaN° |
H31 | C3 | C4 | H42 | 56.3° | 60.0° |
H32 | C3 | C4 | C5 | 62.2° | 60.0° |
H32 | C3 | C4 | H41 | 55.6° | 60.0° |
H32 | C3 | C4 | H42 | 176.4° | 180.0° |
C5 | C4 | H41 | H42 | 115.4° | 120.0° |
C4 | C5 | C6 | H51 | 119.0° | 120.0° |
C4 | C5 | C6 | H52 | 124.6° | 120.0° |
C4 | C5 | H51 | H52 | 131.5° | 120.1° |
C4 | C5 | C6 | C7 | 66.0° | 180.0° |
C4 | C5 | C6 | H61 | 170.0° | 60.0° |
C4 | C5 | C6 | H62 | 53.2° | 60.1° |
H41 | C4 | C5 | C6 | 34.5° | 60.0° |
H41 | C4 | C5 | H51 | 80.3° | 180.0° |
H41 | C4 | C5 | H52 | 150.6° | 59.9° |
H42 | C4 | C5 | C6 | 80.3° | 60.0° |
H42 | C4 | C5 | H51 | 164.9° | 60.0° |
H42 | C4 | C5 | H52 | 35.8° | 180.0° |
C6 | C5 | H51 | H52 | 109.5° | 119.9° |
C5 | C6 | C7 | H61 | 118.2° | 120.0° |
C5 | C6 | C7 | H62 | 118.5° | 119.9° |
C5 | C6 | H61 | H62 | 116.7° | 120.0° |
C5 | C6 | C7 | C8 | 143.8° | 180.0° |
C5 | C6 | C7 | H71 | 103.8° | 60.0° |
C5 | C6 | C7 | H72 | 18.7° | 60.1° |
H51 | C5 | C6 | C7 | 175.1° | 60.0° |
H51 | C5 | C6 | H61 | 51.1° | 180.0° |
H51 | C5 | C6 | H62 | 65.8° | 60.0° |
H52 | C5 | C6 | C7 | 58.7° | 60.0° |
H52 | C5 | C6 | H61 | 65.4° | 60.0° |
H52 | C5 | C6 | H62 | 177.8° | 179.9° |
C7 | C6 | H61 | H62 | 123.8° | 120.0° |
C6 | C7 | C8 | H71 | 112.3° | 120.0° |
C6 | C7 | C8 | H72 | 127.6° | 120.0° |
C6 | C7 | H71 | H72 | 123.4° | 120.1° |
C6 | C7 | C8 | C9 | 61.5° | 180.0° |
C6 | C7 | C8 | H81 | 60.5° | 60.0° |
C6 | C7 | C8 | H82 | 179.4° | 60.0° |
H61 | C6 | C7 | C8 | 25.6° | 60.0° |
H61 | C6 | C7 | H71 | 138.0° | 180.0° |
H61 | C6 | C7 | H72 | 99.6° | 59.9° |
H62 | C6 | C7 | C8 | 97.7° | 60.0° |
H62 | C6 | C7 | H71 | 14.6° | 59.9° |
H62 | C6 | C7 | H72 | 137.1° | 180.0° |
C8 | C7 | H71 | H72 | 117.8° | 120.0° |
C7 | C8 | C9 | H81 | 125.6° | 120.0° |
C7 | C8 | C9 | H82 | 117.8° | 120.0° |
C7 | C8 | H81 | H82 | 118.8° | 120.0° |
C7 | C8 | C9 | CA | 79.6° | 180.0° |
C7 | C8 | C9 | H91 | 38.4° | 60.0° |
C7 | C8 | C9 | H92 | 156.2° | 60.0° |
H71 | C7 | C8 | C9 | 173.8° | 60.0° |
H71 | C7 | C8 | H81 | 51.9° | 180.0° |
H71 | C7 | C8 | H82 | 67.1° | 60.0° |
H72 | C7 | C8 | C9 | 66.2° | 60.0° |
H72 | C7 | C8 | H81 | 171.9° | 60.0° |
H72 | C7 | C8 | H82 | 52.9° | 180.0° |
C9 | C8 | H81 | H82 | 118.0° | 120.0° |
C8 | C9 | CA | H91 | 121.0° | 120.1° |
C8 | C9 | CA | H92 | 120.3° | 120.0° |
C8 | C9 | H91 | H92 | 118.1° | 120.0° |
C8 | C9 | CA | CB | 158.2° | 180.0° |
C8 | C9 | CA | HA1 | 85.4° | 60.0° |
C8 | C9 | CA | HA2 | 35.1° | 60.0° |
H81 | C8 | C9 | CA | 154.8° | 60.0° |
H81 | C8 | C9 | H91 | 87.2° | 179.9° |
H81 | C8 | C9 | H92 | 30.7° | 60.0° |
H82 | C8 | C9 | CA | 38.1° | 60.0° |
H82 | C8 | C9 | H91 | 156.1° | 60.0° |
H82 | C8 | C9 | H92 | 86.0° | 180.0° |
CA | C9 | H91 | H92 | 123.0° | 119.9° |
C9 | CA | CB | HA1 | 116.1° | 120.0° |
C9 | CA | CB | HA2 | 123.4° | 120.0° |
C9 | CA | HA1 | HA2 | 121.9° | 120.0° |
C9 | CA | CB | CC | 139.4° | 180.0° |
C9 | CA | CB | HB1 | 94.6° | 60.0° |
C9 | CA | CB | HB2 | 19.5° | 60.0° |
H91 | C9 | CA | CB | 80.8° | 59.9° |
H91 | C9 | CA | HA1 | 35.6° | 180.0° |
H91 | C9 | CA | HA2 | 156.0° | 60.1° |
H92 | C9 | CA | CB | 37.9° | 60.0° |
H92 | C9 | CA | HA1 | 154.3° | 60.1° |
H92 | C9 | CA | HA2 | 85.2° | 180.0° |
CB | CA | HA1 | HA2 | 121.7° | 120.0° |
CA | CB | CC | HB1 | 121.8° | 120.0° |
CA | CB | CC | HB2 | 122.0° | 120.0° |
CA | CB | HB1 | HB2 | 117.8° | 120.0° |
CA | CB | CC | CD | 50.8° | 180.0° |
CA | CB | CC | HC1 | 68.6° | 60.0° |
CA | CB | CC | HC2 | 169.2° | 60.0° |
HA1 | CA | CB | CC | 104.5° | 60.0° |
HA1 | CA | CB | HB1 | 21.5° | 180.0° |
HA1 | CA | CB | HB2 | 135.6° | 60.0° |
HA2 | CA | CB | CC | 16.0° | 60.0° |
HA2 | CA | CB | HB1 | 142.0° | 60.0° |
HA2 | CA | CB | HB2 | 103.9° | 180.0° |
CC | CB | HB1 | HB2 | 117.3° | 120.0° |
CB | CC | CD | HC1 | 123.3° | 120.0° |
CB | CC | CD | HC2 | 120.8° | 120.0° |
CB | CC | HC1 | HC2 | 123.3° | 120.0° |
CB | CC | CD | CE | 50.2° | 180.0° |
CB | CC | CD | HD1 | 63.9° | 60.0° |
CB | CC | CD | HD2 | 174.8° | 60.0° |
HB1 | CB | CC | CD | 71.1° | 60.0° |
HB1 | CB | CC | HC1 | 169.6° | 180.0° |
HB1 | CB | CC | HC2 | 47.4° | 60.0° |
HB2 | CB | CC | CD | 172.8° | 60.0° |
HB2 | CB | CC | HC1 | 53.4° | 60.0° |
HB2 | CB | CC | HC2 | 68.7° | 180.0° |
CD | CC | HC1 | HC2 | 114.6° | 120.0° |
CC | CD | CE | HD1 | 113.8° | 120.0° |
CC | CD | CE | HD2 | 123.0° | 120.0° |
CC | CD | HD1 | HD2 | 120.5° | 119.9° |
CC | CD | CE | CF | 118.8° | 180.0° |
CC | CD | CE | HE1 | 109.9° | 60.0° |
CC | CD | CE | HE2 | 3.2° | 60.0° |
HC1 | CC | CD | CE | 173.5° | 60.0° |
HC1 | CC | CD | HD1 | 59.5° | 179.9° |
HC1 | CC | CD | HD2 | 61.9° | 60.0° |
HC2 | CC | CD | CE | 70.6° | 60.0° |
HC2 | CC | CD | HD1 | 175.3° | 60.1° |
HC2 | CC | CD | HD2 | 54.0° | 180.0° |
CE | CD | HD1 | HD2 | 124.1° | 120.0° |
CD | CE | CF | HE1 | 120.0° | 120.0° |
CD | CE | CF | HE2 | 117.6° | 120.0° |
CD | CE | HE1 | HE2 | 113.2° | 120.0° |
CD | CE | CF | CG | 50.5° | 180.0° |
CD | CE | CF | HF1 | 163.6° | 60.0° |
CD | CE | CF | HF2 | 72.8° | 60.0° |
HD1 | CD | CE | CF | 127.4° | 60.0° |
HD1 | CD | CE | HE1 | 4.0° | 180.0° |
HD1 | CD | CE | HE2 | 117.1° | 60.0° |
HD2 | CD | CE | CF | 4.2° | 60.0° |
HD2 | CD | CE | HE1 | 127.2° | 60.0° |
HD2 | CD | CE | HE2 | 119.7° | 180.0° |
CF | CE | HE1 | HE2 | 120.7° | 120.0° |
CE | CF | CG | HF1 | 117.4° | 120.0° |
CE | CF | CG | HF2 | 124.0° | 120.0° |
CE | CF | HF1 | HF2 | 122.5° | 120.0° |
CE | CF | CG | HG1 | 53.6° | 60.0° |
CE | CF | CG | HG2 | 65.7° | 180.0° |
CE | CF | CG | HG3 | 172.5° | 60.0° |
HE1 | CE | CF | CG | 69.5° | 60.0° |
HE1 | CE | CF | HF1 | 43.6° | 180.0° |
HE1 | CE | CF | HF2 | 167.2° | 60.0° |
HE2 | CE | CF | CG | 168.2° | 60.0° |
HE2 | CE | CF | HF1 | 78.8° | 60.0° |
HE2 | CE | CF | HF2 | 44.8° | 180.0° |
CG | CF | HF1 | HF2 | 116.3° | 120.0° |
CF | CG | HG1 | HG2 | 121.7° | 120.1° |
CF | CG | HG1 | HG3 | 116.2° | 120.0° |
CF | CG | HG2 | HG3 | 121.1° | 120.0° |
HF1 | CF | CG | HG1 | 63.8° | 179.9° |
HF1 | CF | CG | HG2 | 176.8° | 60.0° |
HF1 | CF | CG | HG3 | 55.1° | 59.9° |
HF2 | CF | CG | HG1 | 177.6° | 60.0° |
HF2 | CF | CG | HG2 | 58.3° | 60.0° |
HF2 | CF | CG | HG3 | 63.5° | 180.0° |
HG1 | CG | HG2 | HG3 | 123.7° | 120.0° |