SQ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1 | C2 | doub | 1.21Å | 1.21Å | |
O2 | C3 | doub | 1.21Å | 1.22Å | |
N1 | C1 | sing | 1.47Å | 1.30Å | |
N1 | C6 | sing | 1.47Å | 1.46Å | |
N1 | H1 | sing | 1.01Å | 1.02Å | |
N2 | C4 | sing | 1.47Å | 1.34Å | |
N2 | C5 | sing | 1.47Å | 1.40Å | |
N2 | H3 | sing | 1.01Å | 1.02Å | |
C1 | C2 | sing | 1.52Å | 1.50Å | |
C1 | C4 | sing | 1.54Å | 1.39Å | |
C1 | H2 | sing | 1.09Å | 1.11Å | |
C2 | C3 | sing | 1.50Å | 1.48Å | |
C3 | C4 | sing | 1.52Å | 1.44Å | |
C4 | H4 | sing | 1.09Å | 1.12Å | |
C5 | H10 | sing | 1.09Å | 1.11Å | |
C5 | H11 | sing | 1.09Å | 1.11Å | |
C5 | H12 | sing | 1.09Å | 1.12Å | |
C6 | C7 | sing | 1.53Å | 1.52Å | |
C6 | H5 | sing | 1.09Å | 1.12Å | |
C6 | H6 | sing | 1.09Å | 1.11Å | |
C7 | H7 | sing | 1.09Å | 1.12Å | |
C7 | H8 | sing | 1.09Å | 1.11Å | |
C7 | H9 | sing | 1.09Å | 1.12Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C2 | C1 | 130.8° | 136.1° |
O1 | C2 | C3 | 142.4° | 136.0° |
O2 | C3 | C2 | 138.1° | 135.9° |
O2 | C3 | C4 | 132.0° | 136.0° |
C1 | N1 | C6 | 123.4° | 106.8° |
C1 | N1 | H1 | 107.2° | 106.8° |
N1 | C1 | C2 | 131.9° | 113.7° |
N1 | C1 | C4 | 137.2° | 113.8° |
N1 | C1 | H2 | 9.3° | 113.0° |
C6 | N1 | H1 | 107.3° | 106.7° |
N1 | C6 | C7 | 112.1° | 109.6° |
N1 | C6 | H5 | 111.2° | 109.5° |
N1 | C6 | H6 | 111.2° | 109.5° |
C4 | N2 | C5 | 135.2° | 106.7° |
C4 | N2 | H3 | 103.4° | 106.7° |
N2 | C4 | C1 | 135.8° | 113.7° |
N2 | C4 | C3 | 131.9° | 113.8° |
N2 | C4 | H4 | 7.0° | 112.9° |
C5 | N2 | H3 | 103.4° | 106.7° |
N2 | C5 | H10 | 135.3° | 109.5° |
N2 | C5 | H11 | 103.4° | 109.5° |
N2 | C5 | H12 | 103.4° | 109.5° |
C2 | C1 | C4 | 90.9° | 86.6° |
C2 | C1 | H2 | 141.1° | 113.6° |
C1 | C2 | C3 | 86.8° | 87.9° |
C4 | C1 | H2 | 127.9° | 113.7° |
C1 | C4 | C3 | 92.4° | 86.6° |
C1 | C4 | H4 | 128.8° | 113.7° |
C2 | C3 | C4 | 89.8° | 88.0° |
C3 | C4 | H4 | 138.8° | 113.7° |
H10 | C5 | H11 | 103.4° | 109.4° |
H10 | C5 | H12 | 103.4° | 109.5° |
H11 | C5 | H12 | 105.1° | 109.5° |
C7 | C6 | H5 | 111.2° | 109.4° |
C7 | C6 | H6 | 111.2° | 109.5° |
C6 | C7 | H7 | 112.2° | 109.5° |
C6 | C7 | H8 | 111.2° | 109.5° |
C6 | C7 | H9 | 111.2° | 109.4° |
H5 | C6 | H6 | 99.1° | 109.4° |
H7 | C7 | H8 | 111.3° | 109.5° |
H7 | C7 | H9 | 111.2° | 109.5° |
H8 | C7 | H9 | 99.1° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C2 | C3 | O2 | 2.3° | 24.9° |
O1 | C2 | C1 | N1 | 0.2° | 90.0° |
O1 | C2 | C1 | C3 | 179.7° | 180.0° |
O1 | C2 | C1 | C4 | 179.9° | 155.5° |
O1 | C2 | C1 | H2 | 0.1° | 41.1° |
O1 | C2 | C3 | C4 | 180.0° | 155.1° |
O2 | C3 | C4 | N2 | 2.0° | 41.0° |
O2 | C3 | C2 | C1 | 178.1° | 155.1° |
O2 | C3 | C4 | C1 | 178.3° | 155.4° |
O2 | C3 | C2 | C4 | 177.7° | 180.0° |
O2 | C3 | C4 | H4 | 0.6° | 90.1° |
C1 | N1 | C6 | H1 | 125.2° | 113.9° |
N1 | C1 | C4 | N2 | 0.1° | 24.4° |
N1 | C1 | C2 | C4 | 179.9° | 114.5° |
N1 | C1 | C2 | H2 | 0.3° | 131.1° |
N1 | C1 | C4 | H2 | 0.2° | 131.2° |
N1 | C1 | C2 | C3 | 179.5° | 90.0° |
N1 | C1 | C4 | C3 | 179.5° | 90.2° |
N1 | C1 | C4 | H4 | 1.4° | 155.4° |
C1 | N1 | C6 | C7 | 75.1° | 179.9° |
C1 | N1 | C6 | H5 | 50.2° | 59.9° |
C1 | N1 | C6 | H6 | 159.7° | 60.0° |
C6 | N1 | C1 | C2 | 0.2° | 111.1° |
C6 | N1 | C1 | C4 | 179.9° | 151.8° |
C6 | N1 | C1 | H2 | 178.8° | 20.3° |
N1 | C6 | C7 | H5 | 125.2° | 120.0° |
N1 | C6 | C7 | H6 | 125.3° | 120.1° |
N1 | C6 | H5 | H6 | 117.1° | 120.0° |
N1 | C6 | C7 | H7 | 180.0° | 180.0° |
N1 | C6 | C7 | H8 | 54.7° | 60.0° |
N1 | C6 | C7 | H9 | 54.8° | 60.0° |
H1 | N1 | C1 | C2 | 125.0° | 2.7° |
H1 | N1 | C1 | C4 | 54.9° | 94.3° |
H1 | N1 | C1 | H2 | 56.0° | 134.2° |
H1 | N1 | C6 | C7 | 50.1° | 66.1° |
H1 | N1 | C6 | H5 | 175.4° | 173.9° |
H1 | N1 | C6 | H6 | 75.1° | 54.0° |
C4 | N2 | C5 | H3 | 125.3° | 113.8° |
N2 | C4 | C1 | C2 | 180.0° | 138.8° |
N2 | C4 | C1 | C3 | 179.6° | 114.6° |
N2 | C4 | C1 | H4 | 1.3° | 131.1° |
N2 | C4 | C1 | H2 | 0.1° | 106.8° |
N2 | C4 | C3 | C2 | 179.9° | 139.0° |
N2 | C4 | C3 | H4 | 1.5° | 131.1° |
C4 | N2 | C5 | H10 | 180.0° | 180.0° |
C4 | N2 | C5 | H11 | 54.7° | 60.0° |
C4 | N2 | C5 | H12 | 54.7° | 60.0° |
C5 | N2 | C4 | C1 | 143.9° | 150.0° |
C5 | N2 | C4 | C3 | 36.6° | 113.0° |
C5 | N2 | C4 | H4 | 135.3° | 18.5° |
N2 | C5 | H10 | H11 | 125.3° | 120.0° |
N2 | C5 | H10 | H12 | 125.3° | 120.0° |
N2 | C5 | H11 | H12 | 108.1° | 120.0° |
H3 | N2 | C4 | C1 | 18.6° | 96.2° |
H3 | N2 | C4 | C3 | 161.9° | 0.8° |
H3 | N2 | C4 | H4 | 10.0° | 132.3° |
H3 | N2 | C5 | H10 | 54.8° | 66.2° |
H3 | N2 | C5 | H11 | 70.6° | 173.8° |
H3 | N2 | C5 | H12 | 180.0° | 53.8° |
C2 | C1 | C4 | H2 | 179.8° | 114.4° |
C2 | C1 | C4 | C3 | 0.4° | 24.3° |
C2 | C1 | C4 | H4 | 178.6° | 90.1° |
C1 | C4 | C3 | H4 | 178.9° | 114.5° |
H2 | C1 | C2 | C3 | 179.8° | 138.9° |
H2 | C1 | C4 | C3 | 179.7° | 138.7° |
H2 | C1 | C4 | H4 | 1.2° | 24.3° |
C2 | C3 | C4 | H4 | 178.4° | 89.9° |
H10 | C5 | H11 | H12 | 108.1° | 120.0° |
C7 | C6 | H5 | H6 | 117.1° | 120.0° |
C6 | C7 | H7 | H8 | 125.3° | 120.0° |
C6 | C7 | H7 | H9 | 125.2° | 119.9° |
C6 | C7 | H8 | H9 | 117.1° | 119.9° |
H5 | C6 | C7 | H7 | 54.7° | 60.0° |
H5 | C6 | C7 | H8 | 179.9° | 60.0° |
H5 | C6 | C7 | H9 | 70.5° | 180.0° |
H6 | C6 | C7 | H7 | 54.8° | 59.9° |
H6 | C6 | C7 | H8 | 70.6° | 179.9° |
H6 | C6 | C7 | H9 | 180.0° | 60.1° |
H7 | C7 | H8 | H9 | 117.1° | 120.0° |