UJP
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C06 | C07 | sing | 1.56Å | 1.52Å | |
C06 | S05 | sing | 1.84Å | 1.80Å | |
C07 | C08 | sing | 1.53Å | 1.53Å | |
O01 | C02 | doub | 1.21Å | 1.25Å | |
S05 | C04 | sing | 1.83Å | 1.84Å | |
C02 | O03 | sing | 1.34Å | 1.26Å | |
C02 | C04 | sing | 1.51Å | 1.55Å | |
C08 | C04 | sing | 1.54Å | 1.52Å | |
C04 | H1 | sing | 1.09Å | 1.10Å | |
C06 | H2 | sing | 1.09Å | 1.10Å | |
C06 | H3 | sing | 1.09Å | 1.10Å | |
C07 | H4 | sing | 1.09Å | 1.10Å | |
C07 | H5 | sing | 1.09Å | 1.10Å | |
C08 | H6 | sing | 1.09Å | 1.10Å | |
C08 | H7 | sing | 1.09Å | 1.10Å | |
O03 | H8 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C07 | C06 | S05 | 109.4° | 100.9° |
C06 | C07 | C08 | 111.8° | 108.9° |
C07 | C06 | H2 | 109.5° | 111.1° |
C07 | C06 | H3 | 109.5° | 111.1° |
C06 | C07 | H4 | 108.9° | 109.6° |
C06 | C07 | H5 | 108.9° | 109.6° |
C06 | S05 | C04 | 94.8° | 95.8° |
S05 | C06 | H2 | 109.5° | 111.0° |
S05 | C06 | H3 | 109.5° | 111.2° |
C07 | C08 | C04 | 112.5° | 112.5° |
C08 | C07 | H4 | 108.9° | 109.6° |
C08 | C07 | H5 | 108.9° | 109.7° |
C07 | C08 | H6 | 108.7° | 108.9° |
C07 | C08 | H7 | 108.7° | 108.9° |
O01 | C02 | O03 | 126.0° | 120.0° |
O01 | C02 | C04 | 119.7° | 120.0° |
S05 | C04 | C02 | 114.6° | 110.3° |
S05 | C04 | C08 | 107.1° | 105.1° |
S05 | C04 | H1 | 106.2° | 110.4° |
O03 | C02 | C04 | 114.4° | 120.0° |
C02 | O03 | H8 | 109.5° | 117.0° |
C02 | C04 | C08 | 109.8° | 110.3° |
C02 | C04 | H1 | 109.3° | 110.3° |
C08 | C04 | H1 | 109.7° | 110.4° |
C04 | C08 | H6 | 108.7° | 108.9° |
C04 | C08 | H7 | 108.7° | 108.9° |
H2 | C06 | H3 | 109.5° | 111.1° |
H4 | C07 | H5 | 109.5° | 109.4° |
H6 | C08 | H7 | 109.4° | 108.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C07 | C06 | S05 | H2 | 120.0° | 117.9° |
C07 | C06 | S05 | H3 | 120.0° | 117.9° |
C06 | C07 | C08 | H4 | 120.3° | 119.9° |
C06 | C07 | C08 | H5 | 120.4° | 119.9° |
C07 | C06 | S05 | C04 | 17.2° | 35.3° |
C06 | C07 | C08 | C04 | 5.7° | 30.1° |
C07 | C06 | H2 | H3 | 120.1° | 124.3° |
C06 | C07 | H4 | H5 | 118.9° | 120.2° |
C06 | C07 | C08 | H6 | 126.2° | 90.7° |
C06 | C07 | C08 | H7 | 114.7° | 150.9° |
S05 | C06 | C07 | C08 | 9.4° | 41.4° |
C06 | S05 | C04 | C02 | 101.9° | 138.6° |
C06 | S05 | C04 | C08 | 20.1° | 19.7° |
C06 | S05 | C04 | H1 | 137.3° | 99.3° |
S05 | C06 | H2 | H3 | 120.0° | 124.3° |
S05 | C06 | C07 | H4 | 129.7° | 78.5° |
S05 | C06 | C07 | H5 | 111.0° | 161.4° |
C07 | C08 | C04 | S05 | 17.7° | 2.9° |
C07 | C08 | C04 | C02 | 107.3° | 116.0° |
C07 | C08 | C04 | H6 | 120.5° | 120.8° |
C07 | C08 | C04 | H7 | 120.5° | 120.8° |
C07 | C08 | C04 | H1 | 132.6° | 121.9° |
C08 | C07 | C06 | H2 | 129.3° | 76.4° |
C08 | C07 | C06 | H3 | 110.6° | 159.3° |
C08 | C07 | H4 | H5 | 118.9° | 120.3° |
C07 | C08 | H6 | H7 | 118.6° | 118.5° |
O01 | C02 | C04 | S05 | 98.7° | 87.4° |
O01 | C02 | O03 | C04 | 179.9° | 179.7° |
O01 | C02 | C04 | C08 | 21.9° | 28.3° |
O01 | C02 | C04 | H1 | 142.3° | 150.4° |
O01 | C02 | O03 | H8 | 0.0° | 0.2° |
S05 | C04 | C02 | O03 | 81.2° | 92.9° |
S05 | C04 | C02 | C08 | 120.6° | 115.7° |
S05 | C04 | C02 | H1 | 119.1° | 122.2° |
S05 | C04 | C08 | H1 | 114.9° | 119.0° |
C04 | S05 | C06 | H2 | 137.2° | 82.6° |
C04 | S05 | C06 | H3 | 102.7° | 153.2° |
S05 | C04 | C08 | H6 | 138.2° | 117.9° |
S05 | C04 | C08 | H7 | 102.8° | 123.7° |
O03 | C02 | C04 | C08 | 158.2° | 151.5° |
O03 | C02 | C04 | H1 | 37.9° | 29.3° |
C02 | C04 | C08 | H1 | 120.1° | 122.1° |
C02 | C04 | C08 | H6 | 13.2° | 123.2° |
C02 | C04 | C08 | H7 | 132.2° | 4.8° |
C04 | C02 | O03 | H8 | 179.9° | 179.9° |
C04 | C08 | C07 | H4 | 114.6° | 89.8° |
C04 | C08 | C07 | H5 | 126.1° | 150.0° |
C04 | C08 | H6 | H7 | 118.6° | 118.5° |
H1 | C04 | C08 | H6 | 106.9° | 1.1° |
H1 | C04 | C08 | H7 | 12.1° | 117.3° |
H2 | C06 | C07 | H4 | 110.3° | 163.7° |
H2 | C06 | C07 | H5 | 9.0° | 43.5° |
H3 | C06 | C07 | H4 | 9.7° | 39.4° |
H3 | C06 | C07 | H5 | 129.0° | 80.7° |
H4 | C07 | C08 | H6 | 5.9° | 149.4° |
H4 | C07 | C08 | H7 | 124.9° | 30.9° |
H5 | C07 | C08 | H6 | 113.4° | 29.2° |
H5 | C07 | C08 | H7 | 5.6° | 89.2° |