81B
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O10 | C03 | doub | 1.21Å | 1.19Å | |
O01 | C02 | doub | 1.21Å | 1.26Å | |
C03 | C02 | sing | 1.49Å | 1.52Å | |
C03 | N04 | sing | 1.35Å | 1.45Å | |
C02 | O11 | sing | 1.35Å | 1.27Å | |
N04 | C05 | sing | 1.47Å | 1.45Å | |
C06 | C05 | sing | 1.54Å | 1.67Å | |
C06 | C07 | sing | 1.55Å | 1.38Å | |
C05 | C09 | sing | 1.54Å | 1.37Å | |
C07 | C08 | sing | 1.55Å | 1.59Å | |
C09 | C08 | sing | 1.54Å | 1.58Å | |
C05 | 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 | |
C09 | H8 | sing | 1.09Å | 1.10Å | |
C09 | H9 | sing | 1.09Å | 1.10Å | |
N04 | H10 | sing | 0.97Å | 1.00Å | |
O11 | H11 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O10 | C03 | C02 | 116.0° | 120.0° |
O10 | C03 | N04 | 119.2° | 120.0° |
O01 | C02 | C03 | 114.1° | 120.0° |
O01 | C02 | O11 | 122.9° | 120.0° |
C02 | C03 | N04 | 124.8° | 120.0° |
C03 | C02 | O11 | 122.9° | 120.0° |
C03 | N04 | C05 | 126.1° | 120.0° |
C03 | N04 | H10 | 116.9° | 120.0° |
C02 | O11 | H11 | 109.5° | 117.0° |
N04 | C05 | C06 | 112.7° | 110.1° |
N04 | C05 | C09 | 104.4° | 110.0° |
N04 | C05 | H1 | 111.8° | 110.0° |
C05 | N04 | H10 | 116.9° | 120.0° |
C05 | C06 | C07 | 108.1° | 104.2° |
C06 | C05 | C09 | 105.6° | 106.6° |
C06 | C05 | H1 | 108.9° | 110.1° |
C05 | C06 | H2 | 109.8° | 110.5° |
C05 | C06 | H3 | 109.8° | 110.5° |
C06 | C07 | C08 | 106.1° | 102.7° |
C07 | C06 | H2 | 109.8° | 110.5° |
C07 | C06 | H3 | 109.8° | 110.5° |
C06 | C07 | H4 | 110.3° | 110.8° |
C06 | C07 | H5 | 110.3° | 110.8° |
C05 | C09 | C08 | 104.7° | 106.6° |
C09 | C05 | H1 | 113.3° | 110.0° |
C05 | C09 | H8 | 110.6° | 110.0° |
C05 | C09 | H9 | 110.6° | 110.0° |
C07 | C08 | C09 | 104.3° | 104.2° |
C08 | C07 | H4 | 110.3° | 110.7° |
C08 | C07 | H5 | 110.3° | 110.7° |
C07 | C08 | H6 | 110.7° | 110.5° |
C07 | C08 | H7 | 110.7° | 110.5° |
C09 | C08 | H6 | 110.7° | 110.5° |
C09 | C08 | H7 | 110.7° | 110.6° |
C08 | C09 | H8 | 110.7° | 110.0° |
C08 | C09 | H9 | 110.6° | 110.1° |
H2 | C06 | H3 | 109.4° | 110.5° |
H4 | C07 | H5 | 109.5° | 110.8° |
H6 | C08 | H7 | 109.5° | 110.4° |
H8 | C09 | H9 | 109.5° | 110.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O10 | C03 | C02 | O01 | 24.2° | 179.7° |
O10 | C03 | C02 | N04 | 178.6° | 179.9° |
O10 | C03 | C02 | O11 | 152.7° | 0.1° |
O10 | C03 | N04 | C05 | 176.7° | 0.1° |
O10 | C03 | N04 | H10 | 3.3° | 180.0° |
O01 | C02 | C03 | O11 | 176.9° | 179.7° |
O01 | C02 | C03 | N04 | 157.2° | 0.3° |
O01 | C02 | O11 | H11 | 0.0° | 0.4° |
C02 | C03 | N04 | C05 | 4.7° | 180.0° |
C02 | C03 | N04 | H10 | 175.2° | 0.1° |
C03 | C02 | O11 | H11 | 176.6° | 180.0° |
N04 | C03 | C02 | O11 | 25.9° | 180.0° |
C03 | N04 | C05 | H10 | 180.0° | 180.0° |
C03 | N04 | C05 | C06 | 121.8° | 87.8° |
C03 | N04 | C05 | C09 | 124.1° | 155.0° |
C03 | N04 | C05 | H1 | 1.3° | 33.6° |
N04 | C05 | C06 | C09 | 113.3° | 119.3° |
N04 | C05 | C06 | H1 | 124.7° | 121.4° |
N04 | C05 | C06 | C07 | 134.9° | 142.9° |
N04 | C05 | C09 | H1 | 121.9° | 121.3° |
N04 | C05 | C09 | C08 | 151.0° | 119.3° |
N04 | C05 | C06 | H2 | 15.1° | 24.2° |
N04 | C05 | C06 | H3 | 105.3° | 98.4° |
N04 | C05 | C09 | H8 | 89.7° | 121.4° |
N04 | C05 | C09 | H9 | 31.8° | 0.0° |
C05 | C06 | C07 | H2 | 119.8° | 118.7° |
C05 | C06 | C07 | H3 | 119.8° | 118.7° |
C06 | C05 | C09 | H1 | 119.1° | 119.3° |
C05 | C06 | C07 | C08 | 0.0° | 38.0° |
C06 | C05 | C09 | C08 | 32.0° | 0.0° |
C05 | C06 | H2 | H3 | 120.6° | 122.6° |
C05 | C06 | C07 | H4 | 119.5° | 156.2° |
C05 | C06 | C07 | H5 | 119.5° | 80.3° |
C06 | C05 | C09 | H8 | 151.2° | 119.3° |
C06 | C05 | C09 | H9 | 87.3° | 119.3° |
C06 | C05 | N04 | H10 | 58.1° | 92.2° |
C07 | C06 | C05 | C09 | 21.5° | 23.6° |
C06 | C07 | C08 | H4 | 119.5° | 118.3° |
C06 | C07 | C08 | H5 | 119.5° | 118.3° |
C06 | C07 | C08 | C09 | 18.4° | 37.9° |
C07 | C06 | C05 | H1 | 100.4° | 95.7° |
C07 | C06 | H2 | H3 | 120.6° | 122.6° |
C06 | C07 | H4 | H5 | 121.5° | 123.4° |
C06 | C07 | C08 | H6 | 137.6° | 80.8° |
C06 | C07 | C08 | H7 | 100.8° | 156.8° |
C05 | C09 | C08 | C07 | 32.7° | 23.6° |
C05 | C09 | C08 | H8 | 119.3° | 119.3° |
C05 | C09 | C08 | H9 | 119.2° | 119.3° |
C09 | C05 | C06 | H2 | 98.3° | 95.1° |
C09 | C05 | C06 | H3 | 141.3° | 142.3° |
C05 | C09 | C08 | H6 | 151.8° | 95.1° |
C05 | C09 | C08 | H7 | 86.5° | 142.3° |
C05 | C09 | H8 | H9 | 122.2° | 121.4° |
C09 | C05 | N04 | H10 | 55.9° | 25.0° |
C07 | C08 | C09 | H6 | 119.2° | 118.7° |
C07 | C08 | C09 | H7 | 119.2° | 118.7° |
C08 | C07 | C06 | H2 | 119.8° | 80.8° |
C08 | C07 | C06 | H3 | 119.8° | 156.6° |
C08 | C07 | H4 | H5 | 121.6° | 123.3° |
C07 | C08 | H6 | H7 | 122.4° | 122.5° |
C07 | C08 | C09 | H8 | 151.9° | 95.7° |
C07 | C08 | C09 | H9 | 86.6° | 142.9° |
C08 | C09 | C05 | H1 | 87.1° | 119.3° |
C09 | C08 | C07 | H4 | 101.1° | 156.2° |
C09 | C08 | C07 | H5 | 137.9° | 80.4° |
C09 | C08 | H6 | H7 | 122.4° | 122.7° |
C08 | C09 | H8 | H9 | 122.2° | 121.4° |
H1 | C05 | C06 | H2 | 139.8° | 145.6° |
H1 | C05 | C06 | H3 | 19.4° | 23.0° |
H1 | C05 | C09 | H8 | 32.2° | 0.0° |
H1 | C05 | C09 | H9 | 153.7° | 121.4° |
H1 | C05 | N04 | H10 | 178.8° | 146.3° |
H2 | C06 | C07 | H4 | 0.3° | 37.5° |
H2 | C06 | C07 | H5 | 120.7° | 160.9° |
H3 | C06 | C07 | H4 | 120.7° | 85.1° |
H3 | C06 | C07 | H5 | 0.3° | 38.3° |
H4 | C07 | C08 | H6 | 18.1° | 37.6° |
H4 | C07 | C08 | H7 | 139.7° | 84.9° |
H5 | C07 | C08 | H6 | 103.0° | 160.9° |
H5 | C07 | C08 | H7 | 18.7° | 38.5° |
H6 | C08 | C09 | H8 | 88.9° | 145.7° |
H6 | C08 | C09 | H9 | 32.6° | 24.2° |
H7 | C08 | C09 | H8 | 32.7° | 23.0° |
H7 | C08 | C09 | H9 | 154.2° | 98.4° |