PLM
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | O1 | sing | 1.34Å | 1.24Å | |
C1 | O2 | doub | 1.21Å | 1.25Å | |
C1 | C2 | sing | 1.51Å | 1.52Å | |
O1 | H | sing | 0.97Å | 0.95Å | |
C2 | C3 | sing | 1.53Å | 1.53Å | |
C2 | H21 | sing | 1.09Å | 1.11Å | |
C2 | H22 | sing | 1.09Å | 1.12Å | |
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 | 1.11Å | |
C4 | H42 | sing | 1.09Å | 1.12Å | |
C5 | C6 | sing | 1.53Å | 1.51Å | |
C5 | H51 | sing | 1.09Å | 1.12Å | |
C5 | H52 | sing | 1.09Å | 1.12Å | |
C6 | C7 | sing | 1.53Å | 1.52Å | |
C6 | H61 | sing | 1.09Å | 1.12Å | |
C6 | H62 | sing | 1.09Å | 1.12Å | |
C7 | C8 | sing | 1.53Å | 1.51Å | |
C7 | H71 | sing | 1.09Å | 1.12Å | |
C7 | H72 | sing | 1.09Å | 1.12Å | |
C8 | C9 | sing | 1.53Å | 1.52Å | |
C8 | H81 | sing | 1.09Å | 1.11Å | |
C8 | H82 | sing | 1.09Å | 1.12Å | |
C9 | CA | sing | 1.53Å | 1.52Å | |
C9 | H91 | sing | 1.09Å | 1.12Å | |
C9 | H92 | sing | 1.09Å | 1.11Å | |
CA | CB | sing | 1.53Å | 1.52Å | |
CA | HA1 | sing | 1.09Å | 1.11Å | |
CA | HA2 | sing | 1.09Å | 1.11Å | |
CB | CC | sing | 1.53Å | 1.52Å | |
CB | HB1 | sing | 1.09Å | 1.12Å | |
CB | HB2 | sing | 1.09Å | 1.12Å | |
CC | CD | sing | 1.53Å | 1.52Å | |
CC | HC1 | sing | 1.09Å | 1.11Å | |
CC | HC2 | sing | 1.09Å | 1.11Å | |
CD | CE | sing | 1.53Å | 1.53Å | |
CD | HD1 | sing | 1.09Å | 1.12Å | |
CD | HD2 | sing | 1.09Å | 1.12Å | |
CE | CF | sing | 1.53Å | 1.52Å | |
CE | HE1 | sing | 1.09Å | 1.11Å | |
CE | HE2 | sing | 1.09Å | 1.11Å | |
CF | CG | sing | 1.53Å | 1.52Å | |
CF | HF1 | sing | 1.09Å | 1.12Å | |
CF | HF2 | sing | 1.09Å | 1.11Å | |
CG | HG1 | sing | 1.09Å | 1.11Å | |
CG | HG2 | sing | 1.09Å | 1.12Å | |
CG | HG3 | sing | 1.09Å | 1.12Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C1 | O2 | 122.7° | 120.0° |
O1 | C1 | C2 | 118.2° | 120.0° |
C1 | O1 | H | 122.7° | 120.1° |
O2 | C1 | C2 | 119.1° | 120.0° |
C1 | C2 | C3 | 113.6° | 109.5° |
C1 | C2 | H21 | 110.7° | 109.5° |
C1 | C2 | H22 | 110.7° | 109.6° |
C3 | C2 | H21 | 110.7° | 109.4° |
C3 | C2 | H22 | 110.7° | 109.5° |
C2 | C3 | C4 | 110.0° | 109.6° |
C2 | C3 | H31 | 111.9° | 109.4° |
C2 | C3 | H32 | 112.0° | 109.5° |
H21 | C2 | H22 | 99.6° | 109.4° |
C4 | C3 | H31 | 112.0° | 109.5° |
C4 | C3 | H32 | 112.0° | 109.5° |
C3 | C4 | C5 | 112.5° | 109.5° |
C3 | C4 | H41 | 111.1° | 109.5° |
C3 | C4 | H42 | 111.1° | 109.4° |
H31 | C3 | H32 | 98.4° | 109.4° |
C5 | C4 | H41 | 111.2° | 109.5° |
C5 | C4 | H42 | 111.1° | 109.5° |
C4 | C5 | C6 | 111.3° | 109.5° |
C4 | C5 | H51 | 111.5° | 109.5° |
C4 | C5 | H52 | 111.5° | 109.5° |
H41 | C4 | H42 | 99.3° | 109.4° |
C6 | C5 | H51 | 111.6° | 109.5° |
C6 | C5 | H52 | 111.6° | 109.5° |
C5 | C6 | C7 | 110.9° | 109.5° |
C5 | C6 | H61 | 111.6° | 109.4° |
C5 | C6 | H62 | 111.6° | 109.5° |
H51 | C5 | H52 | 98.8° | 109.4° |
C7 | C6 | H61 | 111.7° | 109.4° |
C7 | C6 | H62 | 111.7° | 109.5° |
C6 | C7 | C8 | 111.1° | 109.5° |
C6 | C7 | H71 | 111.6° | 109.4° |
C6 | C7 | H72 | 111.6° | 109.5° |
H61 | C6 | H62 | 98.7° | 109.5° |
C8 | C7 | H71 | 111.7° | 109.4° |
C8 | C7 | H72 | 111.6° | 109.5° |
C7 | C8 | C9 | 111.0° | 109.5° |
C7 | C8 | H81 | 111.6° | 109.5° |
C7 | C8 | H82 | 111.6° | 109.6° |
H71 | C7 | H72 | 98.8° | 109.5° |
C9 | C8 | H81 | 111.7° | 109.4° |
C9 | C8 | H82 | 111.7° | 109.5° |
C8 | C9 | CA | 111.4° | 109.5° |
C8 | C9 | H91 | 111.5° | 109.4° |
C8 | C9 | H92 | 111.5° | 109.5° |
H81 | C8 | H82 | 98.8° | 109.5° |
CA | C9 | H91 | 111.5° | 109.4° |
CA | C9 | H92 | 111.6° | 109.5° |
C9 | CA | CB | 111.9° | 109.5° |
C9 | CA | HA1 | 111.3° | 109.5° |
C9 | CA | HA2 | 111.3° | 109.5° |
H91 | C9 | H92 | 98.8° | 109.5° |
CB | CA | HA1 | 111.3° | 109.4° |
CB | CA | HA2 | 111.3° | 109.4° |
CA | CB | CC | 110.6° | 109.5° |
CA | CB | HB1 | 111.8° | 109.4° |
CA | CB | HB2 | 111.8° | 109.4° |
HA1 | CA | HA2 | 99.1° | 109.5° |
CC | CB | HB1 | 111.8° | 109.5° |
CC | CB | HB2 | 111.8° | 109.5° |
CB | CC | CD | 112.0° | 109.5° |
CB | CC | HC1 | 111.3° | 109.4° |
CB | CC | HC2 | 111.2° | 109.5° |
HB1 | CB | HB2 | 98.5° | 109.5° |
CD | CC | HC1 | 111.3° | 109.4° |
CD | CC | HC2 | 111.3° | 109.5° |
CC | CD | CE | 111.2° | 109.5° |
CC | CD | HD1 | 111.6° | 109.4° |
CC | CD | HD2 | 111.6° | 109.5° |
HC1 | CC | HC2 | 99.1° | 109.5° |
CE | CD | HD1 | 111.6° | 109.4° |
CE | CD | HD2 | 111.6° | 109.5° |
CD | CE | CF | 112.3° | 109.5° |
CD | CE | HE1 | 111.2° | 109.4° |
CD | CE | HE2 | 111.1° | 109.5° |
HD1 | CD | HD2 | 98.8° | 109.5° |
CF | CE | HE1 | 111.2° | 109.4° |
CF | CE | HE2 | 111.2° | 109.5° |
CE | CF | CG | 111.3° | 109.5° |
CE | CF | HF1 | 111.5° | 109.4° |
CE | CF | HF2 | 111.5° | 109.5° |
HE1 | CE | HE2 | 99.2° | 109.4° |
CG | CF | HF1 | 111.5° | 109.4° |
CG | CF | HF2 | 111.5° | 109.5° |
CF | CG | HG1 | 111.3° | 109.6° |
CF | CG | HG2 | 111.5° | 109.5° |
CF | CG | HG3 | 111.5° | 109.5° |
HF1 | CF | HF2 | 98.9° | 109.4° |
HG1 | CG | HG2 | 111.6° | 109.4° |
HG1 | CG | HG3 | 111.6° | 109.4° |
HG2 | CG | HG3 | 98.8° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C1 | O2 | C2 | 179.1° | 179.9° |
O1 | C1 | C2 | C3 | 144.8° | 180.0° |
O1 | C1 | C2 | H21 | 19.5° | 60.1° |
O1 | C1 | C2 | H22 | 89.9° | 59.9° |
O2 | C1 | O1 | H | 180.0° | 0.1° |
O2 | C1 | C2 | C3 | 36.0° | 0.1° |
O2 | C1 | C2 | H21 | 161.3° | 120.0° |
O2 | C1 | C2 | H22 | 89.3° | 120.0° |
C2 | C1 | O1 | H | 0.8° | 180.0° |
C1 | C2 | C3 | H21 | 125.2° | 120.0° |
C1 | C2 | C3 | H22 | 125.2° | 120.1° |
C1 | C2 | H21 | H22 | 116.5° | 120.1° |
C1 | C2 | C3 | C4 | 171.1° | 180.0° |
C1 | C2 | C3 | H31 | 45.8° | 60.0° |
C1 | C2 | C3 | H32 | 63.6° | 59.9° |
C3 | C2 | H21 | H22 | 116.6° | 119.9° |
C2 | C3 | C4 | H31 | 125.2° | 120.0° |
C2 | C3 | C4 | H32 | 125.3° | 120.1° |
C2 | C3 | H31 | H32 | 117.9° | 119.9° |
C2 | C3 | C4 | C5 | 176.1° | 180.0° |
C2 | C3 | C4 | H41 | 58.6° | 60.0° |
C2 | C3 | C4 | H42 | 50.9° | 59.9° |
H21 | C2 | C3 | C4 | 63.7° | 60.0° |
H21 | C2 | C3 | H31 | 171.1° | 180.0° |
H21 | C2 | C3 | H32 | 61.6° | 60.1° |
H22 | C2 | C3 | C4 | 45.9° | 59.9° |
H22 | C2 | C3 | H31 | 79.4° | 60.1° |
H22 | C2 | C3 | H32 | 171.2° | 180.0° |
C4 | C3 | H31 | H32 | 118.0° | 120.0° |
C3 | C4 | C5 | H41 | 125.3° | 120.0° |
C3 | C4 | C5 | H42 | 125.2° | 120.0° |
C3 | C4 | H41 | H42 | 116.9° | 119.9° |
C3 | C4 | C5 | C6 | 85.1° | 180.0° |
C3 | C4 | C5 | H51 | 149.6° | 60.0° |
C3 | C4 | C5 | H52 | 40.2° | 60.0° |
H31 | C3 | C4 | C5 | 50.9° | 60.0° |
H31 | C3 | C4 | H41 | 176.2° | 179.9° |
H31 | C3 | C4 | H42 | 74.3° | 60.0° |
H32 | C3 | C4 | C5 | 58.6° | 60.0° |
H32 | C3 | C4 | H41 | 66.7° | 60.1° |
H32 | C3 | C4 | H42 | 176.1° | 180.0° |
C5 | C4 | H41 | H42 | 117.0° | 120.0° |
C4 | C5 | C6 | H51 | 125.3° | 120.1° |
C4 | C5 | C6 | H52 | 125.2° | 120.0° |
C4 | C5 | H51 | H52 | 117.4° | 120.0° |
C4 | C5 | C6 | C7 | 65.6° | 180.0° |
C4 | C5 | C6 | H61 | 169.1° | 60.0° |
C4 | C5 | C6 | H62 | 59.7° | 60.0° |
H41 | C4 | C5 | C6 | 40.1° | 60.0° |
H41 | C4 | C5 | H51 | 85.2° | 180.0° |
H41 | C4 | C5 | H52 | 165.4° | 60.1° |
H42 | C4 | C5 | C6 | 149.7° | 60.0° |
H42 | C4 | C5 | H51 | 24.4° | 60.1° |
H42 | C4 | C5 | H52 | 85.1° | 180.0° |
C6 | C5 | H51 | H52 | 117.5° | 119.9° |
C5 | C6 | C7 | H61 | 125.3° | 119.9° |
C5 | C6 | C7 | H62 | 125.2° | 120.0° |
C5 | C6 | H61 | H62 | 117.5° | 120.0° |
C5 | C6 | C7 | C8 | 173.7° | 180.0° |
C5 | C6 | C7 | H71 | 48.4° | 60.1° |
C5 | C6 | C7 | H72 | 61.1° | 59.9° |
H51 | C5 | C6 | C7 | 59.7° | 60.0° |
H51 | C5 | C6 | H61 | 65.6° | 179.9° |
H51 | C5 | C6 | H62 | 175.1° | 60.1° |
H52 | C5 | C6 | C7 | 169.2° | 59.9° |
H52 | C5 | C6 | H61 | 43.9° | 60.0° |
H52 | C5 | C6 | H62 | 65.6° | 180.0° |
C7 | C6 | H61 | H62 | 117.6° | 120.0° |
C6 | C7 | C8 | H71 | 125.2° | 119.9° |
C6 | C7 | C8 | H72 | 125.3° | 120.1° |
C6 | C7 | H71 | H72 | 117.5° | 120.0° |
C6 | C7 | C8 | C9 | 175.5° | 180.0° |
C6 | C7 | C8 | H81 | 59.2° | 60.1° |
C6 | C7 | C8 | H82 | 50.3° | 59.9° |
H61 | C6 | C7 | C8 | 61.1° | 60.1° |
H61 | C6 | C7 | H71 | 173.6° | 180.0° |
H61 | C6 | C7 | H72 | 64.2° | 60.0° |
H62 | C6 | C7 | C8 | 48.4° | 59.9° |
H62 | C6 | C7 | H71 | 76.9° | 60.0° |
H62 | C6 | C7 | H72 | 173.7° | 180.0° |
C8 | C7 | H71 | H72 | 117.5° | 120.0° |
C7 | C8 | C9 | H81 | 125.2° | 119.9° |
C7 | C8 | C9 | H82 | 125.2° | 120.1° |
C7 | C8 | H81 | H82 | 117.5° | 120.1° |
C7 | C8 | C9 | CA | 177.4° | 180.0° |
C7 | C8 | C9 | H91 | 52.1° | 60.1° |
C7 | C8 | C9 | H92 | 57.3° | 59.9° |
H71 | C7 | C8 | C9 | 50.3° | 60.1° |
H71 | C7 | C8 | H81 | 175.6° | 180.0° |
H71 | C7 | C8 | H82 | 75.0° | 60.0° |
H72 | C7 | C8 | C9 | 59.2° | 59.9° |
H72 | C7 | C8 | H81 | 66.1° | 60.0° |
H72 | C7 | C8 | H82 | 175.6° | 180.0° |
C9 | C8 | H81 | H82 | 117.6° | 119.9° |
C8 | C9 | CA | H91 | 125.2° | 119.9° |
C8 | C9 | CA | H92 | 125.3° | 120.1° |
C8 | C9 | H91 | H92 | 117.3° | 120.0° |
C8 | C9 | CA | CB | 65.2° | 180.0° |
C8 | C9 | CA | HA1 | 169.6° | 60.1° |
C8 | C9 | CA | HA2 | 60.0° | 60.0° |
H81 | C8 | C9 | CA | 57.4° | 60.0° |
H81 | C8 | C9 | H91 | 177.3° | 180.0° |
H81 | C8 | C9 | H92 | 67.9° | 60.0° |
H82 | C8 | C9 | CA | 52.2° | 59.9° |
H82 | C8 | C9 | H91 | 73.1° | 60.0° |
H82 | C8 | C9 | H92 | 177.5° | 180.0° |
CA | C9 | H91 | H92 | 117.5° | 120.0° |
C9 | CA | CB | HA1 | 125.2° | 120.0° |
C9 | CA | CB | HA2 | 125.2° | 120.0° |
C9 | CA | HA1 | HA2 | 117.2° | 120.0° |
C9 | CA | CB | CC | 170.5° | 180.0° |
C9 | CA | CB | HB1 | 45.2° | 60.0° |
C9 | CA | CB | HB2 | 64.2° | 60.0° |
H91 | C9 | CA | CB | 60.0° | 60.0° |
H91 | C9 | CA | HA1 | 65.2° | 180.0° |
H91 | C9 | CA | HA2 | 174.7° | 60.0° |
H92 | C9 | CA | CB | 169.5° | 59.9° |
H92 | C9 | CA | HA1 | 44.3° | 60.0° |
H92 | C9 | CA | HA2 | 65.2° | 179.9° |
CB | CA | HA1 | HA2 | 117.2° | 119.9° |
CA | CB | CC | HB1 | 125.3° | 120.0° |
CA | CB | CC | HB2 | 125.3° | 120.0° |
CA | CB | HB1 | HB2 | 117.7° | 119.9° |
CA | CB | CC | CD | 170.4° | 180.0° |
CA | CB | CC | HC1 | 45.1° | 60.0° |
CA | CB | CC | HC2 | 64.4° | 59.9° |
HA1 | CA | CB | CC | 64.3° | 60.0° |
HA1 | CA | CB | HB1 | 170.4° | NaN° |
HA1 | CA | CB | HB2 | 61.0° | 60.1° |
HA2 | CA | CB | CC | 45.3° | 60.0° |
HA2 | CA | CB | HB1 | 80.0° | 60.1° |
HA2 | CA | CB | HB2 | 170.6° | 180.0° |
CC | CB | HB1 | HB2 | 117.7° | 120.0° |
CB | CC | CD | HC1 | 125.3° | 119.9° |
CB | CC | CD | HC2 | 125.2° | 120.1° |
CB | CC | HC1 | HC2 | 117.1° | 120.0° |
CB | CC | CD | CE | 172.3° | 180.0° |
CB | CC | CD | HD1 | 47.0° | 60.1° |
CB | CC | CD | HD2 | 62.4° | 60.0° |
HB1 | CB | CC | CD | 64.3° | 60.1° |
HB1 | CB | CC | HC1 | 170.4° | 180.0° |
HB1 | CB | CC | HC2 | 60.9° | 60.0° |
HB2 | CB | CC | CD | 45.1° | 60.0° |
HB2 | CB | CC | HC1 | 80.2° | 60.0° |
HB2 | CB | CC | HC2 | 170.3° | 179.9° |
CD | CC | HC1 | HC2 | 117.2° | 120.0° |
CC | CD | CE | HD1 | 125.3° | 119.9° |
CC | CD | CE | HD2 | 125.3° | 120.1° |
CC | CD | HD1 | HD2 | 117.4° | 120.0° |
CC | CD | CE | CF | 54.3° | 180.0° |
CC | CD | CE | HE1 | 71.0° | 60.0° |
CC | CD | CE | HE2 | 179.6° | 59.9° |
HC1 | CC | CD | CE | 62.4° | 60.1° |
HC1 | CC | CD | HD1 | 172.3° | NaN° |
HC1 | CC | CD | HD2 | 62.9° | 60.0° |
HC2 | CC | CD | CE | 47.1° | 59.9° |
HC2 | CC | CD | HD1 | 78.2° | 60.0° |
HC2 | CC | CD | HD2 | 172.4° | 180.0° |
CE | CD | HD1 | HD2 | 117.5° | 120.0° |
CD | CE | CF | HE1 | 125.3° | 119.9° |
CD | CE | CF | HE2 | 125.2° | 120.1° |
CD | CE | HE1 | HE2 | 117.0° | 120.0° |
CD | CE | CF | CG | 176.7° | 180.0° |
CD | CE | CF | HF1 | 58.0° | 60.1° |
CD | CE | CF | HF2 | 51.4° | 59.9° |
HD1 | CD | CE | CF | 179.6° | 60.1° |
HD1 | CD | CE | HE1 | 54.3° | 180.0° |
HD1 | CD | CE | HE2 | 55.1° | 60.1° |
HD2 | CD | CE | CF | 70.9° | 59.9° |
HD2 | CD | CE | HE1 | 163.8° | 60.1° |
HD2 | CD | CE | HE2 | 54.3° | 180.0° |
CF | CE | HE1 | HE2 | 117.1° | 120.0° |
CE | CF | CG | HF1 | 125.2° | 120.0° |
CE | CF | CG | HF2 | 125.3° | 120.1° |
CE | CF | HF1 | HF2 | 117.4° | 120.0° |
CE | CF | CG | HG1 | 180.0° | 180.0° |
CE | CF | CG | HG2 | 54.7° | 60.0° |
CE | CF | CG | HG3 | 54.7° | 60.0° |
HE1 | CE | CF | CG | 51.4° | 60.0° |
HE1 | CE | CF | HF1 | 176.7° | 180.0° |
HE1 | CE | CF | HF2 | 73.8° | 60.1° |
HE2 | CE | CF | CG | 58.1° | 59.9° |
HE2 | CE | CF | HF1 | 67.2° | 60.1° |
HE2 | CE | CF | HF2 | 176.6° | NaN° |
CG | CF | HF1 | HF2 | 117.5° | 119.9° |
CF | CG | HG1 | HG2 | 125.3° | 120.1° |
CF | CG | HG1 | HG3 | 125.3° | 120.1° |
CF | CG | HG2 | HG3 | 117.4° | 120.0° |
HF1 | CF | CG | HG1 | 54.8° | 60.0° |
HF1 | CF | CG | HG2 | 179.9° | 60.0° |
HF1 | CF | CG | HG3 | 70.5° | 180.0° |
HF2 | CF | CG | HG1 | 54.7° | 59.9° |
HF2 | CF | CG | HG2 | 70.6° | 179.9° |
HF2 | CF | CG | HG3 | 180.0° | 60.1° |
HG1 | CG | HG2 | HG3 | 117.5° | 119.9° |