H6B
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C8 | N1 | sing | 1.47Å | 1.49Å | |
N1 | C5 | sing | 1.46Å | 1.49Å | |
N1 | C6 | sing | 1.48Å | 1.48Å | |
C5 | C6 | sing | 1.52Å | 1.47Å | |
C5 | C4 | sing | 1.51Å | 1.52Å | |
C6 | C1 | sing | 1.52Å | 1.50Å | |
C4 | O2 | sing | 1.43Å | 1.43Å | |
C4 | C3 | sing | 1.51Å | 1.54Å | |
C1 | C7 | sing | 1.51Å | 1.53Å | |
C1 | C2 | sing | 1.51Å | 1.54Å | |
O4 | C7 | doub | 1.21Å | 1.20Å | |
C7 | O5 | sing | 1.34Å | 1.22Å | |
O1 | C3 | sing | 1.43Å | 1.43Å | |
C3 | C2 | sing | 1.51Å | 1.54Å | |
C2 | O3 | sing | 1.43Å | 1.44Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
O1 | H8 | sing | 0.97Å | 0.95Å | |
O2 | H9 | sing | 0.97Å | 0.95Å | |
O3 | H10 | sing | 0.97Å | 0.95Å | |
O5 | H11 | sing | 0.97Å | 0.95Å | |
C8 | H12 | sing | 1.09Å | 1.10Å | |
C8 | H13 | sing | 1.09Å | 1.10Å | |
C8 | H14 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C8 | N1 | C5 | 121.3° | 111.0° |
C8 | N1 | C6 | 117.0° | 111.0° |
N1 | C8 | H12 | 109.5° | 109.4° |
N1 | C8 | H13 | 109.5° | 109.5° |
N1 | C8 | H14 | 109.5° | 109.5° |
C5 | N1 | C6 | 59.4° | 62.3° |
N1 | C5 | C6 | 59.9° | 59.3° |
N1 | C5 | C4 | 118.3° | 120.5° |
N1 | C5 | H5 | 116.8° | 115.3° |
N1 | C6 | C5 | 60.8° | 58.4° |
N1 | C6 | C1 | 115.5° | 116.2° |
N1 | C6 | H6 | 117.7° | 116.6° |
C6 | C5 | C4 | 116.7° | 120.1° |
C5 | C6 | C1 | 115.9° | 120.7° |
C6 | C5 | H5 | 117.2° | 115.9° |
C5 | C6 | H6 | 117.8° | 117.3° |
C5 | C4 | O2 | 108.3° | 108.8° |
C5 | C4 | C3 | 117.1° | 112.7° |
C5 | C4 | H4 | 107.6° | 108.8° |
C4 | C5 | H5 | 116.2° | 114.7° |
C6 | C1 | C7 | 110.7° | 108.9° |
C6 | C1 | C2 | 113.1° | 112.3° |
C6 | C1 | H1 | 107.1° | 108.9° |
C1 | C6 | H6 | 117.2° | 115.5° |
O2 | C4 | C3 | 107.2° | 108.8° |
O2 | C4 | H4 | 108.9° | 108.8° |
C4 | O2 | H9 | 109.5° | 114.0° |
C4 | C3 | O1 | 108.4° | 108.7° |
C4 | C3 | C2 | 115.0° | 112.9° |
C4 | C3 | H3 | 107.5° | 108.8° |
C3 | C4 | H4 | 107.5° | 108.9° |
C7 | C1 | C2 | 111.8° | 108.9° |
C1 | C7 | O4 | 115.8° | 120.0° |
C1 | C7 | O5 | 121.0° | 120.0° |
C7 | C1 | H1 | 106.9° | 108.9° |
C1 | C2 | C3 | 113.2° | 112.9° |
C1 | C2 | O3 | 110.6° | 108.8° |
C2 | C1 | H1 | 106.7° | 108.9° |
C1 | C2 | H2 | 107.1° | 108.7° |
O4 | C7 | O5 | 123.2° | 120.0° |
C7 | O5 | H11 | 109.5° | 117.0° |
O1 | C3 | C2 | 109.5° | 108.8° |
O1 | C3 | H3 | 108.8° | 108.8° |
C3 | O1 | H8 | 109.5° | 114.0° |
C3 | C2 | O3 | 110.2° | 108.8° |
C3 | C2 | H2 | 107.1° | 108.7° |
C2 | C3 | H3 | 107.5° | 108.8° |
O3 | C2 | H2 | 108.3° | 108.8° |
C2 | O3 | H10 | 109.5° | 114.0° |
H12 | C8 | H13 | 109.5° | 109.5° |
H12 | C8 | H14 | 109.4° | 109.5° |
H13 | C8 | H14 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C8 | N1 | C5 | C6 | 105.0° | 103.4° |
C8 | N1 | C5 | C4 | 149.0° | 147.5° |
C8 | N1 | C6 | C1 | 141.2° | 145.2° |
C8 | N1 | C5 | H5 | 2.4° | 2.9° |
C8 | N1 | C6 | H6 | 4.0° | 3.7° |
N1 | C8 | H12 | H13 | 120.0° | 120.0° |
N1 | C8 | H12 | H14 | 120.0° | 120.0° |
N1 | C8 | H13 | H14 | 120.0° | 120.0° |
N1 | C5 | C6 | C4 | 108.7° | 109.8° |
N1 | C5 | C6 | H5 | 106.7° | 105.4° |
N1 | C5 | C4 | H5 | 146.7° | 144.8° |
C5 | N1 | C6 | C1 | 106.7° | 111.4° |
N1 | C5 | C4 | O2 | 134.6° | 171.3° |
N1 | C5 | C4 | C3 | 104.1° | 50.5° |
N1 | C5 | C4 | H4 | 17.0° | 70.3° |
C5 | N1 | C6 | H6 | 108.1° | 107.1° |
C5 | N1 | C8 | H12 | 180.0° | 4.7° |
C5 | N1 | C8 | H13 | 60.0° | 124.8° |
C5 | N1 | C8 | H14 | 60.0° | 115.2° |
N1 | C6 | C1 | H6 | 145.4° | 142.0° |
N1 | C6 | C1 | C7 | 118.5° | 153.0° |
N1 | C6 | C1 | C2 | 115.1° | 86.3° |
N1 | C6 | C1 | H1 | 2.3° | 34.4° |
C6 | N1 | C8 | H12 | 111.0° | 62.6° |
C6 | N1 | C8 | H13 | 128.9° | 57.5° |
C6 | N1 | C8 | H14 | 9.0° | 177.5° |
C6 | C5 | C4 | H5 | 144.9° | 145.2° |
C5 | C6 | C1 | H6 | 146.3° | 150.9° |
C6 | C5 | C4 | O2 | 157.0° | 101.4° |
C6 | C5 | C4 | C3 | 35.7° | 19.4° |
C5 | C6 | C1 | C7 | 173.3° | 139.9° |
C5 | C6 | C1 | C2 | 46.8° | 19.1° |
C5 | C6 | C1 | H1 | 70.5° | 101.6° |
C6 | C5 | C4 | H4 | 85.4° | 140.3° |
C4 | C5 | C6 | C1 | 2.7° | 6.1° |
C5 | C4 | O2 | C3 | 127.2° | 123.2° |
C5 | C4 | O2 | H4 | 116.8° | 118.3° |
C5 | C4 | C3 | H4 | 121.2° | 120.8° |
C5 | C4 | C3 | O1 | 151.5° | 73.9° |
C5 | C4 | C3 | C2 | 28.6° | 46.9° |
C5 | C4 | C3 | H3 | 91.0° | 167.8° |
C4 | C5 | C6 | H6 | 143.4° | 144.3° |
C5 | C4 | O2 | H9 | 180.0° | 176.8° |
C6 | C1 | C7 | C2 | 127.2° | 122.7° |
C6 | C1 | C7 | H1 | 116.3° | 118.6° |
C6 | C1 | C2 | H1 | 117.6° | 120.6° |
C6 | C1 | C7 | O4 | 142.1° | 2.8° |
C6 | C1 | C7 | O5 | 37.3° | 177.3° |
C6 | C1 | C2 | C3 | 52.5° | 46.5° |
C6 | C1 | C2 | O3 | 71.8° | 74.4° |
C6 | C1 | C2 | H2 | 170.4° | 167.3° |
C1 | C6 | C5 | H5 | 147.2° | 150.9° |
O2 | C4 | C3 | H4 | 117.0° | 118.4° |
O2 | C4 | C3 | O1 | 86.6° | 165.3° |
O2 | C4 | C3 | C2 | 150.5° | 73.9° |
O2 | C4 | C3 | H3 | 30.8° | 47.0° |
O2 | C4 | C5 | H5 | 12.1° | 43.8° |
C4 | C3 | C2 | C1 | 14.5° | 62.9° |
C4 | C3 | O1 | C2 | 126.2° | 123.3° |
C4 | C3 | O1 | H3 | 116.6° | 118.3° |
C4 | C3 | C2 | H3 | 119.6° | 120.9° |
C4 | C3 | C2 | O3 | 110.0° | 58.0° |
C4 | C3 | C2 | H2 | 132.4° | 176.3° |
C3 | C4 | C5 | H5 | 109.2° | 164.6° |
C4 | C3 | O1 | H8 | 180.0° | 176.7° |
C3 | C4 | O2 | H9 | 52.8° | 60.0° |
C7 | C1 | C2 | H1 | 116.6° | 118.6° |
C1 | C7 | O4 | O5 | 179.4° | 179.9° |
C7 | C1 | C2 | C3 | 178.4° | 167.2° |
C7 | C1 | C2 | O3 | 54.1° | 46.3° |
C7 | C1 | C2 | H2 | 63.8° | 72.0° |
C7 | C1 | C6 | H6 | 26.9° | 11.0° |
C1 | C7 | O5 | H11 | 179.4° | 180.0° |
C2 | C1 | C7 | O4 | 90.7° | 119.9° |
C2 | C1 | C7 | O5 | 89.8° | 60.0° |
C1 | C2 | C3 | O1 | 107.8° | 57.8° |
C1 | C2 | C3 | O3 | 124.5° | 120.9° |
C1 | C2 | C3 | H2 | 117.8° | 120.8° |
C1 | C2 | O3 | H2 | 117.1° | 118.3° |
C1 | C2 | C3 | H3 | 134.1° | 176.2° |
C2 | C1 | C6 | H6 | 99.5° | 131.7° |
C1 | C2 | O3 | H10 | 180.0° | 180.0° |
O4 | C7 | C1 | H1 | 25.8° | 121.4° |
O4 | C7 | O5 | H11 | 0.0° | 0.0° |
O5 | C7 | C1 | H1 | 153.7° | 58.7° |
O1 | C3 | C2 | H3 | 118.1° | 118.4° |
O1 | C3 | C2 | O3 | 127.7° | 178.7° |
O1 | C3 | C2 | H2 | 10.0° | 63.0° |
O1 | C3 | C4 | H4 | 30.4° | 46.9° |
C3 | C2 | O3 | H2 | 116.9° | 118.3° |
C3 | C2 | C1 | H1 | 65.1° | 74.1° |
C2 | C3 | C4 | H4 | 92.6° | 167.7° |
C2 | C3 | O1 | H8 | 53.8° | 60.0° |
C3 | C2 | O3 | H10 | 54.0° | 56.6° |
O3 | C2 | C1 | H1 | 170.7° | 164.9° |
O3 | C2 | C3 | H3 | 9.6° | 62.9° |
H1 | C1 | C2 | H2 | 52.8° | 46.6° |
H1 | C1 | C6 | H6 | 143.1° | 107.6° |
H2 | C2 | C3 | H3 | 108.0° | 55.5° |
H2 | C2 | O3 | H10 | 62.9° | 61.7° |
H3 | C3 | C4 | H4 | 147.8° | 71.4° |
H3 | C3 | O1 | H8 | 63.4° | 58.4° |
H4 | C4 | C5 | H5 | 129.7° | 74.5° |
H4 | C4 | O2 | H9 | 63.2° | 58.5° |
H5 | C5 | C6 | H6 | 1.1° | 0.6° |
H12 | C8 | H13 | H14 | 120.0° | 120.0° |