LPB
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1 | C1 | doub | 1.21Å | 1.21Å | |
O2 | C1 | sing | 1.34Å | 1.35Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
C1 | C2 | sing | 1.51Å | 1.50Å | |
C2 | C3 | sing | 1.53Å | 1.55Å | |
C2 | H21 | sing | 1.09Å | 1.10Å | |
C2 | H22 | sing | 1.09Å | 1.10Å | |
C3 | C4 | sing | 1.53Å | 1.54Å | |
C3 | H31 | sing | 1.09Å | 1.10Å | |
C3 | H32 | sing | 1.09Å | 1.10Å | |
C4 | C5 | sing | 1.53Å | 1.54Å | |
C4 | H41 | sing | 1.09Å | 1.10Å | |
C4 | H42 | sing | 1.09Å | 1.10Å | |
C5 | C6 | sing | 1.53Å | 1.56Å | |
C5 | H51 | sing | 1.09Å | 1.10Å | |
C5 | H52 | sing | 1.09Å | 1.10Å | |
C6 | C7 | sing | 1.52Å | 1.55Å | |
C6 | S6 | sing | 1.84Å | 1.85Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
C7 | C8 | sing | 1.53Å | 1.52Å | |
C7 | H71 | sing | 1.09Å | 1.10Å | |
C7 | H72 | sing | 1.09Å | 1.10Å | |
C8 | S8 | sing | 1.84Å | 1.79Å | |
C8 | H81 | sing | 1.09Å | 1.10Å | |
C8 | H82 | sing | 1.09Å | 1.10Å | |
S8 | S6 | sing | 2.08Å | 2.06Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C1 | O2 | 122.9° | 120.0° |
O1 | C1 | C2 | 122.8° | 120.0° |
C1 | O2 | HO2 | 109.5° | 117.0° |
O2 | C1 | C2 | 114.3° | 120.0° |
C1 | C2 | C3 | 117.9° | 109.5° |
C1 | C2 | H21 | 106.8° | 109.5° |
C1 | C2 | H22 | 106.8° | 109.5° |
C3 | C2 | H21 | 106.7° | 109.4° |
C3 | C2 | H22 | 106.7° | 109.5° |
C2 | C3 | C4 | 110.0° | 109.5° |
C2 | C3 | H31 | 109.3° | 109.5° |
C2 | C3 | H32 | 109.3° | 109.5° |
H21 | C2 | H22 | 112.0° | 109.5° |
C4 | C3 | H31 | 109.3° | 109.4° |
C4 | C3 | H32 | 109.3° | 109.5° |
C3 | C4 | C5 | 109.2° | 109.5° |
C3 | C4 | H41 | 109.6° | 109.5° |
C3 | C4 | H42 | 109.5° | 109.4° |
H31 | C3 | H32 | 109.6° | 109.5° |
C5 | C4 | H41 | 109.5° | 109.5° |
C5 | C4 | H42 | 109.6° | 109.5° |
C4 | C5 | C6 | 115.7° | 109.5° |
C4 | C5 | H51 | 107.4° | 109.4° |
C4 | C5 | H52 | 107.5° | 109.5° |
H41 | C4 | H42 | 109.4° | 109.4° |
C6 | C5 | H51 | 107.5° | 109.5° |
C6 | C5 | H52 | 107.4° | 109.5° |
C5 | C6 | C7 | 117.3° | 109.5° |
C5 | C6 | S6 | 114.3° | 109.5° |
C5 | C6 | H6 | 99.5° | 109.5° |
H51 | C5 | H52 | 111.4° | 109.4° |
C7 | C6 | S6 | 108.8° | 109.3° |
C7 | C6 | H6 | 106.2° | 109.6° |
C6 | C7 | C8 | 110.6° | 118.3° |
C6 | C7 | H71 | 109.1° | 107.6° |
C6 | C7 | H72 | 109.1° | 107.7° |
S6 | C6 | H6 | 109.8° | 109.5° |
C6 | S6 | S8 | 90.4° | 95.6° |
C8 | C7 | H71 | 109.1° | 107.7° |
C8 | C7 | H72 | 109.1° | 107.7° |
C7 | C8 | S8 | 109.5° | 105.9° |
C7 | C8 | H81 | 109.5° | 110.2° |
C7 | C8 | H82 | 109.5° | 110.2° |
H71 | C7 | H72 | 109.8° | 107.4° |
S8 | C8 | H81 | 109.5° | 110.2° |
S8 | C8 | H82 | 109.4° | 110.1° |
C8 | S8 | S6 | 89.5° | 94.4° |
H81 | C8 | H82 | 109.5° | 110.2° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C1 | O2 | C2 | 179.6° | 179.9° |
O1 | C1 | O2 | HO2 | 0.0° | 0.1° |
O1 | C1 | C2 | C3 | 66.1° | 0.1° |
O1 | C1 | C2 | H21 | 173.9° | 120.0° |
O1 | C1 | C2 | H22 | 53.9° | 119.9° |
O2 | C1 | C2 | C3 | 113.5° | 180.0° |
O2 | C1 | C2 | H21 | 6.5° | 60.1° |
O2 | C1 | C2 | H22 | 126.5° | 60.0° |
HO2 | O2 | C1 | C2 | 179.6° | 180.0° |
C1 | C2 | C3 | H21 | 120.0° | 120.0° |
C1 | C2 | C3 | H22 | 120.0° | 120.0° |
C1 | C2 | H21 | H22 | 116.6° | 120.0° |
C1 | C2 | C3 | C4 | 141.2° | 180.0° |
C1 | C2 | C3 | H31 | 21.1° | 60.1° |
C1 | C2 | C3 | H32 | 98.8° | 60.0° |
C3 | C2 | H21 | H22 | 116.5° | 120.0° |
C2 | C3 | C4 | H31 | 120.0° | 120.0° |
C2 | C3 | C4 | H32 | 120.0° | 120.0° |
C2 | C3 | H31 | H32 | 119.8° | 120.0° |
C2 | C3 | C4 | C5 | 87.4° | 180.0° |
C2 | C3 | C4 | H41 | 32.5° | 59.9° |
C2 | C3 | C4 | H42 | 152.5° | 59.9° |
H21 | C2 | C3 | C4 | 98.8° | 60.0° |
H21 | C2 | C3 | H31 | 141.2° | 180.0° |
H21 | C2 | C3 | H32 | 21.2° | 60.0° |
H22 | C2 | C3 | C4 | 21.2° | 60.0° |
H22 | C2 | C3 | H31 | 98.9° | 60.0° |
H22 | C2 | C3 | H32 | 141.1° | 180.0° |
C4 | C3 | H31 | H32 | 119.8° | 120.0° |
C3 | C4 | C5 | H41 | 120.0° | 120.0° |
C3 | C4 | C5 | H42 | 120.0° | 120.0° |
C3 | C4 | H41 | H42 | 120.1° | 119.9° |
C3 | C4 | C5 | C6 | 108.1° | 180.0° |
C3 | C4 | C5 | H51 | 131.9° | 60.0° |
C3 | C4 | C5 | H52 | 11.9° | 60.0° |
H31 | C3 | C4 | C5 | 152.6° | 60.0° |
H31 | C3 | C4 | H41 | 87.5° | 179.9° |
H31 | C3 | C4 | H42 | 32.6° | 60.1° |
H32 | C3 | C4 | C5 | 32.5° | 60.0° |
H32 | C3 | C4 | H41 | 152.5° | 60.1° |
H32 | C3 | C4 | H42 | 87.5° | 179.9° |
C5 | C4 | H41 | H42 | 120.1° | 120.0° |
C4 | C5 | C6 | H51 | 120.0° | 120.0° |
C4 | C5 | C6 | H52 | 120.0° | 120.0° |
C4 | C5 | H51 | H52 | 117.5° | 120.0° |
C4 | C5 | C6 | C7 | 140.2° | 175.0° |
C4 | C5 | C6 | S6 | 90.6° | 65.2° |
C4 | C5 | C6 | H6 | 26.3° | 54.9° |
H41 | C4 | C5 | C6 | 11.9° | 60.0° |
H41 | C4 | C5 | H51 | 108.1° | 180.0° |
H41 | C4 | C5 | H52 | 131.9° | 60.1° |
H42 | C4 | C5 | C6 | 131.9° | 60.0° |
H42 | C4 | C5 | H51 | 11.9° | 60.0° |
H42 | C4 | C5 | H52 | 108.1° | 180.0° |
C6 | C5 | H51 | H52 | 117.5° | 120.0° |
C5 | C6 | C7 | S6 | 131.8° | 119.9° |
C5 | C6 | C7 | H6 | 110.1° | 120.1° |
C5 | C6 | S6 | H6 | 110.8° | 120.1° |
C5 | C6 | C7 | C8 | 118.9° | 117.2° |
C5 | C6 | C7 | H71 | 121.0° | 120.6° |
C5 | C6 | C7 | H72 | 1.1° | 5.1° |
C5 | C6 | S6 | S8 | 93.3° | 141.8° |
H51 | C5 | C6 | C7 | 20.2° | 55.0° |
H51 | C5 | C6 | S6 | 149.4° | 174.8° |
H51 | C5 | C6 | H6 | 93.7° | 65.1° |
H52 | C5 | C6 | C7 | 99.8° | 64.9° |
H52 | C5 | C6 | S6 | 29.4° | 54.9° |
H52 | C5 | C6 | H6 | 146.3° | 174.9° |
C7 | C6 | S6 | H6 | 115.9° | 120.0° |
C6 | C7 | C8 | H71 | 120.0° | 122.2° |
C6 | C7 | C8 | H72 | 120.0° | 122.3° |
C6 | C7 | H71 | H72 | 119.5° | 115.7° |
C6 | C7 | C8 | S8 | 27.9° | 30.2° |
C6 | C7 | C8 | H81 | 92.2° | 149.3° |
C6 | C7 | C8 | H82 | 147.9° | 88.9° |
C7 | C6 | S6 | S8 | 40.0° | 21.9° |
S6 | C6 | C7 | C8 | 12.8° | 2.7° |
S6 | C6 | C7 | H71 | 107.2° | 119.5° |
S6 | C6 | C7 | H72 | 132.8° | 125.0° |
C6 | S6 | S8 | C8 | 47.1° | 33.6° |
H6 | C6 | C7 | C8 | 131.0° | 122.7° |
H6 | C6 | C7 | H71 | 11.0° | 0.5° |
H6 | C6 | C7 | H72 | 109.0° | 115.0° |
H6 | C6 | S6 | S8 | 155.9° | 98.1° |
C8 | C7 | H71 | H72 | 119.6° | 115.7° |
C7 | C8 | S8 | H81 | 120.0° | 119.1° |
C7 | C8 | S8 | H82 | 120.0° | 119.1° |
C7 | C8 | H81 | H82 | 120.0° | 121.8° |
C7 | C8 | S8 | S6 | 49.2° | 38.3° |
H71 | C7 | C8 | S8 | 147.9° | 92.0° |
H71 | C7 | C8 | H81 | 27.8° | 27.1° |
H71 | C7 | C8 | H82 | 92.1° | 148.9° |
H72 | C7 | C8 | S8 | 92.1° | 152.5° |
H72 | C7 | C8 | H81 | 147.8° | 88.4° |
H72 | C7 | C8 | H82 | 27.9° | 33.4° |
S8 | C8 | H81 | H82 | 120.0° | 121.7° |
H81 | C8 | S8 | S6 | 70.8° | 157.4° |
H82 | C8 | S8 | S6 | 169.2° | 80.8° |