TQD
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C2D | N1' | sing | 1.47Å | 1.40Å | |
C2D | N2' | sing | 1.47Å | 1.32Å | |
C2D | N3' | sing | 1.47Å | 1.36Å | |
C2D | H2' | sing | 1.09Å | 1.10Å | |
C4D | C4A | sing | 1.47Å | 1.45Å | |
C4D | N3' | doub | 1.31Å | 1.30Å | |
C4D | N4' | sing | 1.38Å | 1.34Å | |
C4A | C5D | sing | 1.50Å | 1.42Å | |
C4A | C8A | doub | 1.34Å | 1.42Å | |
C5D | C6D | sing | 1.53Å | 1.40Å | |
C5D | H5'1 | sing | 1.09Å | 1.10Å | |
C5D | H5'2 | sing | 1.09Å | 1.10Å | |
C6D | C7' | sing | 1.53Å | 1.41Å | |
C6D | C8' | sing | 1.53Å | 1.56Å | |
C6D | H6' | sing | 1.09Å | 1.10Å | |
C7' | C8 | sing | 1.53Å | 1.42Å | |
C7' | H7'1 | sing | 1.09Å | 1.10Å | |
C7' | H7'2 | sing | 1.09Å | 1.10Å | |
C8 | C8A | sing | 1.50Å | 1.39Å | |
C8 | H81 | sing | 1.09Å | 1.10Å | |
C8 | H82 | sing | 1.09Å | 1.10Å | |
C8A | N1' | sing | 1.38Å | 1.39Å | |
C8' | N9' | sing | 1.46Å | 1.46Å | |
C8' | H8'1 | sing | 1.09Å | 1.10Å | |
C8' | H8'2 | sing | 1.09Å | 1.10Å | |
C1' | C2' | doub | 1.39Å | 1.39Å | Aromatic |
C1' | C6' | sing | 1.39Å | 1.40Å | Aromatic |
C1' | N9' | sing | 1.40Å | 1.38Å | |
C2' | C3' | sing | 1.39Å | 1.38Å | Aromatic |
C2' | H2'1 | sing | 1.08Å | 1.08Å | |
C3' | C4' | doub | 1.39Å | 1.38Å | Aromatic |
C3' | O3' | sing | 1.36Å | 1.36Å | |
C3B | O3' | sing | 1.43Å | 1.42Å | |
C3B | H3B1 | sing | 1.09Å | 1.10Å | |
C3B | H3B2 | sing | 1.09Å | 1.10Å | |
C3B | H3B3 | sing | 1.09Å | 1.10Å | |
C4' | C5' | sing | 1.39Å | 1.41Å | Aromatic |
C4' | O4' | sing | 1.36Å | 1.41Å | |
C4B | O4' | sing | 1.43Å | 1.43Å | |
C4B | H4B1 | sing | 1.09Å | 1.10Å | |
C4B | H4B2 | sing | 1.09Å | 1.10Å | |
C4B | H4B3 | sing | 1.09Å | 1.10Å | |
C5' | C6' | doub | 1.39Å | 1.41Å | Aromatic |
C5' | O5' | sing | 1.36Å | 1.43Å | |
C5B | O5' | sing | 1.43Å | 1.45Å | |
C5B | H5B1 | sing | 1.09Å | 1.10Å | |
C5B | H5B2 | sing | 1.09Å | 1.10Å | |
C5B | H5B3 | sing | 1.09Å | 1.10Å | |
C6' | H6'1 | sing | 1.08Å | 1.08Å | |
N1' | H1D | sing | 0.97Å | 1.00Å | |
N2' | H2A1 | sing | 1.01Å | 1.00Å | |
N2' | H2A2 | sing | 1.01Å | 1.00Å | |
N4' | H4'1 | sing | 0.97Å | 1.00Å | |
N4' | H4'2 | sing | 0.97Å | 1.00Å | |
N9' | C9' | sing | 1.47Å | 1.45Å | |
C9' | H9'1 | sing | 1.09Å | 1.10Å | |
C9' | H9'2 | sing | 1.09Å | 1.10Å | |
C9' | H9'3 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N1' | C2D | N2' | 118.3° | 109.6° |
N1' | C2D | N3' | 117.3° | 109.1° |
N1' | C2D | H2' | 98.3° | 109.5° |
C2D | N1' | C8A | 116.5° | 118.4° |
C2D | N1' | H1D | 107.2° | 120.8° |
N2' | C2D | N3' | 117.2° | 109.5° |
N2' | C2D | H2' | 98.5° | 109.6° |
C2D | N2' | H2A1 | 109.5° | 111.0° |
C2D | N2' | H2A2 | 109.5° | 111.0° |
N3' | C2D | H2' | 100.3° | 109.6° |
C2D | N3' | C4D | 123.2° | 120.5° |
C4A | C4D | N3' | 118.5° | 120.3° |
C4A | C4D | N4' | 124.8° | 119.8° |
C4D | C4A | C5D | 123.7° | 118.5° |
C4D | C4A | C8A | 114.1° | 118.6° |
N3' | C4D | N4' | 114.2° | 119.9° |
C4D | N4' | H4'1 | 109.9° | 120.0° |
C4D | N4' | H4'2 | 125.0° | 120.0° |
C5D | C4A | C8A | 116.5° | 122.9° |
C4A | C5D | C6D | 119.6° | 110.6° |
C4A | C5D | H5'1 | 106.2° | 109.3° |
C4A | C5D | H5'2 | 103.8° | 109.3° |
C4A | C8A | C8 | 121.2° | 123.4° |
C4A | C8A | N1' | 120.5° | 118.0° |
C6D | C5D | H5'1 | 106.2° | 109.2° |
C6D | C5D | H5'2 | 103.8° | 109.3° |
C5D | C6D | C7' | 120.6° | 108.4° |
C5D | C6D | C8' | 116.2° | 109.7° |
C5D | C6D | H6' | 106.4° | 109.7° |
H5'1 | C5D | H5'2 | 117.9° | 109.2° |
C7' | C6D | C8' | 122.3° | 109.7° |
C7' | C6D | H6' | 75.6° | 109.7° |
C6D | C7' | C8 | 118.5° | 108.3° |
C6D | C7' | H7'1 | 106.6° | 109.7° |
C6D | C7' | H7'2 | 104.5° | 109.7° |
C8' | C6D | H6' | 98.1° | 109.7° |
C6D | C8' | N9' | 116.7° | 109.4° |
C6D | C8' | H8'1 | 107.1° | 109.4° |
C6D | C8' | H8'2 | 105.5° | 109.5° |
C8 | C7' | H7'1 | 106.6° | 109.7° |
C8 | C7' | H7'2 | 104.5° | 109.7° |
C7' | C8 | C8A | 119.6° | 110.6° |
C7' | C8 | H81 | 106.2° | 109.2° |
C7' | C8 | H82 | 103.9° | 109.3° |
H7'1 | C7' | H7'2 | 116.8° | 109.7° |
C8A | C8 | H81 | 106.2° | 109.3° |
C8A | C8 | H82 | 103.8° | 109.3° |
C8 | C8A | N1' | 118.3° | 118.6° |
H81 | C8 | H82 | 117.8° | 109.2° |
C8A | N1' | H1D | 107.1° | 120.8° |
N9' | C8' | H8'1 | 107.1° | 109.5° |
N9' | C8' | H8'2 | 105.5° | 109.5° |
C8' | N9' | C1' | 119.4° | 120.0° |
C8' | N9' | C9' | 122.6° | 120.0° |
H8'1 | C8' | H8'2 | 115.3° | 109.5° |
C2' | C1' | C6' | 123.5° | 120.0° |
C2' | C1' | N9' | 114.2° | 120.0° |
C1' | C2' | C3' | 118.1° | 120.0° |
C1' | C2' | H2'1 | 120.9° | 120.0° |
C6' | C1' | N9' | 122.1° | 120.0° |
C1' | C6' | C5' | 116.2° | 120.0° |
C1' | C6' | H6'1 | 121.9° | 120.0° |
C1' | N9' | C9' | 117.6° | 120.0° |
C3' | C2' | H2'1 | 120.9° | 119.9° |
C2' | C3' | C4' | 121.7° | 119.9° |
C2' | C3' | O3' | 123.2° | 120.0° |
C4' | C3' | O3' | 115.0° | 120.1° |
C3' | C4' | C5' | 119.5° | 120.0° |
C3' | C4' | O4' | 119.2° | 120.0° |
C3' | O3' | C3B | 117.1° | 117.0° |
O3' | C3B | H3B1 | 109.5° | 109.4° |
O3' | C3B | H3B2 | 109.5° | 109.5° |
O3' | C3B | H3B3 | 109.5° | 109.4° |
H3B1 | C3B | H3B2 | 109.4° | 109.5° |
H3B1 | C3B | H3B3 | 109.5° | 109.4° |
H3B2 | C3B | H3B3 | 109.5° | 109.5° |
C5' | C4' | O4' | 121.3° | 120.0° |
C4' | C5' | C6' | 120.8° | 119.9° |
C4' | C5' | O5' | 107.8° | 120.0° |
C4' | O4' | C4B | 109.2° | 117.0° |
O4' | C4B | H4B1 | 109.5° | 109.5° |
O4' | C4B | H4B2 | 109.5° | 109.5° |
O4' | C4B | H4B3 | 109.4° | 109.5° |
H4B1 | C4B | H4B2 | 109.5° | 109.4° |
H4B1 | C4B | H4B3 | 109.5° | 109.5° |
H4B2 | C4B | H4B3 | 109.5° | 109.5° |
C6' | C5' | O5' | 131.4° | 120.0° |
C5' | C6' | H6'1 | 121.9° | 119.9° |
C5' | O5' | C5B | 106.7° | 117.0° |
O5' | C5B | H5B1 | 109.5° | 109.4° |
O5' | C5B | H5B2 | 109.5° | 109.5° |
O5' | C5B | H5B3 | 109.4° | 109.5° |
H5B1 | C5B | H5B2 | 109.5° | 109.4° |
H5B1 | C5B | H5B3 | 109.5° | 109.5° |
H5B2 | C5B | H5B3 | 109.5° | 109.5° |
H2A1 | N2' | H2A2 | 109.5° | 111.0° |
H4'1 | N4' | H4'2 | 125.1° | 120.0° |
N9' | C9' | H9'1 | 109.5° | 109.4° |
N9' | C9' | H9'2 | 109.5° | 109.5° |
N9' | C9' | H9'3 | 109.4° | 109.6° |
H9'1 | C9' | H9'2 | 109.4° | 109.4° |
H9'1 | C9' | H9'3 | 109.4° | 109.5° |
H9'2 | C9' | H9'3 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N1' | C2D | N2' | N3' | 149.5° | 119.6° |
N1' | C2D | N2' | H2' | 104.2° | 120.2° |
N1' | C2D | N3' | H2' | 105.0° | 119.9° |
N1' | C2D | N3' | C4D | 7.7° | 29.0° |
C2D | N1' | C8A | C4A | 21.4° | 31.5° |
C2D | N1' | C8A | C8 | 159.8° | 148.5° |
C2D | N1' | C8A | H1D | 120.0° | 179.9° |
N1' | C2D | N2' | H2A1 | 82.1° | 180.0° |
N1' | C2D | N2' | H2A2 | 37.9° | 56.0° |
N2' | C2D | N3' | H2' | 105.2° | 120.2° |
N2' | C2D | N3' | C4D | 157.5° | 90.9° |
N2' | C2D | N1' | C8A | 178.1° | 74.6° |
N2' | C2D | N1' | H1D | 58.1° | 105.3° |
C2D | N2' | H2A1 | H2A2 | 120.0° | 123.9° |
C2D | N3' | C4D | C4A | 20.6° | 0.4° |
C2D | N3' | C4D | N4' | 176.6° | 179.6° |
N3' | C2D | N1' | C8A | 28.6° | 45.3° |
N3' | C2D | N1' | H1D | 91.4° | 134.8° |
N3' | C2D | N2' | H2A1 | 128.4° | 60.4° |
N3' | C2D | N2' | H2A2 | 111.6° | 175.6° |
H2' | C2D | N3' | C4D | 97.3° | 148.9° |
H2' | C2D | N1' | C8A | 77.6° | 165.2° |
H2' | C2D | N1' | H1D | 162.4° | 14.9° |
H2' | C2D | N2' | H2A1 | 22.1° | 59.8° |
H2' | C2D | N2' | H2A2 | 142.1° | 64.2° |
C4A | C4D | N3' | N4' | 162.8° | 180.0° |
C4D | C4A | C5D | C8A | 152.0° | 179.6° |
C4D | C4A | C5D | C6D | 174.9° | 162.4° |
C4D | C4A | C5D | H5'1 | 65.1° | 42.2° |
C4D | C4A | C5D | H5'2 | 59.9° | 77.3° |
C4D | C4A | C8A | C8 | 173.5° | 179.4° |
C4D | C4A | C8A | N1' | 5.2° | 0.7° |
C4A | C4D | N4' | H4'1 | 11.2° | 0.0° |
C4A | C4D | N4' | H4'2 | 168.8° | 180.0° |
N3' | C4D | C4A | C5D | 179.0° | 162.9° |
N3' | C4D | C4A | C8A | 26.4° | 16.8° |
N3' | C4D | N4' | H4'1 | 172.8° | 180.0° |
N3' | C4D | N4' | H4'2 | 7.2° | 0.0° |
N4' | C4D | C4A | C5D | 20.1° | 17.1° |
N4' | C4D | C4A | C8A | 172.7° | 163.3° |
C4D | N4' | H4'1 | H4'2 | 180.0° | 180.0° |
C4A | C5D | C6D | H5'1 | 120.0° | 120.3° |
C4A | C5D | C6D | H5'2 | 115.1° | 120.3° |
C4A | C5D | H5'1 | H5'2 | 115.8° | 119.5° |
C4A | C5D | C6D | C7' | 11.9° | 50.7° |
C4A | C5D | C6D | C8' | 178.8° | 170.4° |
C4A | C5D | C6D | H6' | 70.8° | 69.0° |
C5D | C4A | C8A | C8 | 18.9° | 1.0° |
C5D | C4A | C8A | N1' | 159.9° | 178.9° |
C8A | C4A | C5D | C6D | 23.0° | 18.0° |
C8A | C4A | C5D | H5'1 | 143.0° | 138.2° |
C8A | C4A | C5D | H5'2 | 92.1° | 102.3° |
C4A | C8A | C8 | C7' | 3.5° | 17.6° |
C4A | C8A | C8 | N1' | 178.8° | 179.9° |
C4A | C8A | C8 | H81 | 116.5° | 102.7° |
C4A | C8A | C8 | H82 | 118.6° | 137.9° |
C4A | C8A | N1' | H1D | 98.6° | 148.6° |
C6D | C5D | H5'1 | H5'2 | 115.8° | 119.4° |
C5D | C6D | C7' | C8' | 168.7° | 119.7° |
C5D | C6D | C7' | H6' | 100.8° | 119.7° |
C5D | C6D | C8' | H6' | 112.8° | 120.6° |
C5D | C6D | C7' | C8 | 4.0° | 68.6° |
C5D | C6D | C7' | H7'1 | 116.0° | 171.6° |
C5D | C6D | C7' | H7'2 | 119.7° | 51.1° |
C5D | C6D | C8' | N9' | 139.9° | 65.0° |
C5D | C6D | C8' | H8'1 | 100.1° | 54.9° |
C5D | C6D | C8' | H8'2 | 23.2° | 175.0° |
H5'1 | C5D | C6D | C7' | 131.9° | 170.9° |
H5'1 | C5D | C6D | C8' | 58.8° | 69.3° |
H5'1 | C5D | C6D | H6' | 49.2° | 51.2° |
H5'2 | C5D | C6D | C7' | 103.2° | 69.6° |
H5'2 | C5D | C6D | C8' | 66.2° | 50.1° |
H5'2 | C5D | C6D | H6' | 174.1° | 170.7° |
C7' | C6D | C8' | H6' | 78.0° | 120.5° |
C6D | C7' | C8 | H7'1 | 120.0° | 119.7° |
C6D | C7' | C8 | H7'2 | 115.7° | 119.7° |
C6D | C7' | H7'1 | H7'2 | 116.3° | 120.5° |
C6D | C7' | C8 | C8A | 8.2° | 50.2° |
C6D | C7' | C8 | H81 | 128.2° | 70.1° |
C6D | C7' | C8 | H82 | 106.9° | 170.5° |
C7' | C6D | C8' | N9' | 29.2° | 176.1° |
C7' | C6D | C8' | H8'1 | 90.8° | 64.0° |
C7' | C6D | C8' | H8'2 | 145.9° | 56.1° |
C8' | C6D | C7' | C8 | 164.7° | 171.7° |
C8' | C6D | C7' | H7'1 | 75.3° | 51.9° |
C8' | C6D | C7' | H7'2 | 48.9° | 68.7° |
C6D | C8' | N9' | H8'1 | 120.0° | 119.9° |
C6D | C8' | N9' | H8'2 | 116.7° | 120.0° |
C6D | C8' | H8'1 | H8'2 | 117.0° | 120.0° |
C6D | C8' | N9' | C1' | 81.0° | 90.0° |
C6D | C8' | N9' | C9' | 91.7° | 90.1° |
H6' | C6D | C7' | C8 | 104.8° | 51.1° |
H6' | C6D | C7' | H7'1 | 15.2° | 68.6° |
H6' | C6D | C7' | H7'2 | 139.5° | 170.8° |
H6' | C6D | C8' | N9' | 107.2° | 55.6° |
H6' | C6D | C8' | H8'1 | 12.8° | 175.5° |
H6' | C6D | C8' | H8'2 | 136.1° | 64.4° |
C8 | C7' | H7'1 | H7'2 | 116.3° | 120.6° |
C7' | C8 | C8A | H81 | 120.0° | 120.3° |
C7' | C8 | C8A | H82 | 115.1° | 120.3° |
C7' | C8 | H81 | H82 | 115.8° | 119.5° |
C7' | C8 | C8A | N1' | 175.3° | 162.3° |
H7'1 | C7' | C8 | C8A | 111.8° | 169.9° |
H7'1 | C7' | C8 | H81 | 8.2° | 49.6° |
H7'1 | C7' | C8 | H82 | 133.1° | 69.8° |
H7'2 | C7' | C8 | C8A | 124.0° | 69.5° |
H7'2 | C7' | C8 | H81 | 116.0° | 170.2° |
H7'2 | C7' | C8 | H82 | 8.9° | 50.8° |
C8A | C8 | H81 | H82 | 115.8° | 119.5° |
C8 | C8A | N1' | H1D | 80.2° | 31.4° |
H81 | C8 | C8A | N1' | 64.7° | 77.4° |
H82 | C8 | C8A | N1' | 60.2° | 42.1° |
N9' | C8' | H8'1 | H8'2 | 117.0° | 120.1° |
C8' | N9' | C1' | C2' | 161.8° | 179.9° |
C8' | N9' | C1' | C6' | 13.1° | 0.3° |
C8' | N9' | C1' | C9' | 173.0° | 179.9° |
C8' | N9' | C9' | H9'1 | 82.3° | 90.1° |
C8' | N9' | C9' | H9'2 | 157.7° | 150.0° |
C8' | N9' | C9' | H9'3 | 37.6° | 29.9° |
H8'1 | C8' | N9' | C1' | 39.0° | 29.9° |
H8'1 | C8' | N9' | C9' | 148.4° | 150.0° |
H8'2 | C8' | N9' | C1' | 162.4° | 150.0° |
H8'2 | C8' | N9' | C9' | 25.0° | 29.9° |
C2' | C1' | C6' | N9' | 174.4° | 179.8° |
C1' | C2' | C3' | H2'1 | 180.0° | 180.0° |
C1' | C2' | C3' | C4' | 1.1° | 0.0° |
C1' | C2' | C3' | O3' | 178.3° | 180.0° |
C2' | C1' | C6' | C5' | 5.1° | 0.1° |
C2' | C1' | C6' | H6'1 | 175.0° | 180.0° |
C2' | C1' | N9' | C9' | 11.2° | 0.1° |
C6' | C1' | C2' | C3' | 2.2° | 0.0° |
C6' | C1' | C2' | H2'1 | 177.8° | 180.0° |
C1' | C6' | C5' | C4' | 4.8° | 0.0° |
C1' | C6' | C5' | H6'1 | 180.0° | 180.0° |
C1' | C6' | C5' | O5' | 178.4° | 180.0° |
C6' | C1' | N9' | C9' | 173.9° | 179.8° |
N9' | C1' | C2' | C3' | 177.0° | 179.7° |
N9' | C1' | C2' | H2'1 | 3.0° | 0.3° |
N9' | C1' | C6' | C5' | 179.5° | 179.7° |
N9' | C1' | C6' | H6'1 | 0.5° | 0.3° |
C1' | N9' | C9' | H9'1 | 90.4° | 90.0° |
C1' | N9' | C9' | H9'2 | 29.6° | 29.9° |
C1' | N9' | C9' | H9'3 | 149.6° | 150.0° |
C2' | C3' | C4' | O3' | 177.4° | 180.0° |
C2' | C3' | O3' | C3B | 4.6° | 0.1° |
C2' | C3' | C4' | C5' | 1.2° | 0.0° |
C2' | C3' | C4' | O4' | 179.2° | 180.0° |
H2'1 | C2' | C3' | C4' | 178.9° | 180.0° |
H2'1 | C2' | C3' | O3' | 1.8° | 0.0° |
C4' | C3' | O3' | C3B | 172.7° | 180.0° |
C3' | C4' | C5' | O4' | 179.6° | 180.0° |
C3' | C4' | O4' | C4B | 40.5° | 90.0° |
C3' | C4' | C5' | C6' | 1.9° | 0.0° |
C3' | C4' | C5' | O5' | 179.4° | 180.0° |
C3' | O3' | C3B | H3B1 | 99.2° | 180.0° |
C3' | O3' | C3B | H3B2 | 140.8° | 59.9° |
C3' | O3' | C3B | H3B3 | 20.8° | 60.1° |
O3' | C3' | C4' | C5' | 178.6° | 180.0° |
O3' | C3' | C4' | O4' | 1.8° | 0.0° |
O3' | C3B | H3B1 | H3B2 | 120.0° | 120.1° |
O3' | C3B | H3B1 | H3B3 | 120.0° | 119.9° |
O3' | C3B | H3B2 | H3B3 | 120.0° | 120.0° |
H3B1 | C3B | H3B2 | H3B3 | 120.0° | 120.0° |
C5' | C4' | O4' | C4B | 139.1° | 90.0° |
C4' | C5' | C6' | O5' | 176.7° | 180.0° |
C4' | C5' | O5' | C5B | 179.2° | 180.0° |
C4' | C5' | C6' | H6'1 | 175.2° | 180.0° |
C4' | O4' | C4B | H4B1 | 73.3° | 60.0° |
C4' | O4' | C4B | H4B2 | 166.7° | 180.0° |
C4' | O4' | C4B | H4B3 | 46.7° | 60.0° |
O4' | C4' | C5' | C6' | 177.7° | 180.0° |
O4' | C4' | C5' | O5' | 0.2° | 0.0° |
O4' | C4B | H4B1 | H4B2 | 120.0° | 120.0° |
O4' | C4B | H4B1 | H4B3 | 120.0° | 120.0° |
O4' | C4B | H4B2 | H4B3 | 120.0° | 120.0° |
H4B1 | C4B | H4B2 | H4B3 | 120.0° | 120.0° |
C6' | C5' | O5' | C5B | 2.1° | 0.0° |
C5' | O5' | C5B | H5B1 | 77.9° | 180.0° |
C5' | O5' | C5B | H5B2 | 162.1° | 60.0° |
C5' | O5' | C5B | H5B3 | 42.1° | 60.0° |
O5' | C5' | C6' | H6'1 | 1.6° | 0.0° |
O5' | C5B | H5B1 | H5B2 | 120.0° | 119.9° |
O5' | C5B | H5B1 | H5B3 | 120.0° | 120.0° |
O5' | C5B | H5B2 | H5B3 | 120.0° | 120.0° |
H5B1 | C5B | H5B2 | H5B3 | 120.0° | 120.1° |
N9' | C9' | H9'1 | H9'2 | 120.0° | 119.9° |
N9' | C9' | H9'1 | H9'3 | 120.0° | 120.1° |
N9' | C9' | H9'2 | H9'3 | 120.0° | 120.1° |
H9'1 | C9' | H9'2 | H9'3 | 120.0° | 120.0° |