MDR
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C6' | C6 | sing | 1.51Å | 1.50Å | |
C6' | H6'1 | sing | 1.09Å | 1.11Å | |
C6' | H6'2 | sing | 1.09Å | 1.12Å | |
C6' | H6'3 | sing | 1.09Å | 1.12Å | |
C6 | N1 | doub | 1.32Å | 1.40Å | Aromatic |
C6 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
N1 | C2 | sing | 1.32Å | 1.36Å | Aromatic |
C2 | N3 | doub | 1.32Å | 1.36Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.10Å | |
N3 | C4 | sing | 1.33Å | 1.41Å | Aromatic |
C4 | C5 | doub | 1.41Å | 1.40Å | Aromatic |
C4 | N9 | sing | 1.37Å | 1.41Å | Aromatic |
C5 | N7 | sing | 1.36Å | 1.39Å | Aromatic |
N7 | C8 | doub | 1.30Å | 1.30Å | Aromatic |
C8 | N9 | sing | 1.36Å | 1.35Å | Aromatic |
C8 | H8 | sing | 1.08Å | 1.10Å | |
N9 | C1' | sing | 1.46Å | 1.47Å | |
C1' | C2' | sing | 1.54Å | 1.53Å | |
C1' | O4' | sing | 1.44Å | 1.48Å | |
C1' | H1' | sing | 1.09Å | 1.11Å | |
C2' | C3' | sing | 1.55Å | 1.49Å | |
C2' | H2'1 | sing | 1.09Å | 1.11Å | |
C2' | H2'2 | sing | 1.09Å | 1.12Å | |
C3' | O3' | sing | 1.43Å | 1.43Å | |
C3' | C4' | sing | 1.55Å | 1.51Å | |
C3' | H3' | sing | 1.09Å | 1.12Å | |
O3' | H1 | sing | 0.97Å | 0.95Å | |
C4' | C5' | sing | 1.53Å | 1.55Å | |
C4' | O4' | sing | 1.45Å | 1.45Å | |
C4' | H4' | sing | 1.09Å | 1.11Å | |
C5' | O5' | sing | 1.43Å | 1.44Å | |
C5' | H5'1 | sing | 1.09Å | 1.12Å | |
C5' | H5'2 | sing | 1.09Å | 1.12Å | |
O5' | H5' | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C6 | C6' | H6'1 | 124.1° | 109.5° |
C6 | C6' | H6'2 | 107.1° | 109.5° |
C6 | C6' | H6'3 | 107.0° | 109.5° |
C6' | C6 | N1 | 124.0° | 120.7° |
C6' | C6 | C5 | 116.4° | 120.7° |
H6'1 | C6' | H6'2 | 107.0° | 109.5° |
H6'1 | C6' | H6'3 | 107.1° | 109.4° |
H6'2 | C6' | H6'3 | 102.6° | 109.5° |
N1 | C6 | C5 | 119.6° | 118.6° |
C6 | N1 | C2 | 120.6° | 121.3° |
C6 | C5 | C4 | 115.7° | 118.3° |
C6 | C5 | N7 | 132.6° | 134.8° |
N1 | C2 | N3 | 124.2° | 122.4° |
N1 | C2 | H2 | 118.0° | 118.8° |
N3 | C2 | H2 | 117.8° | 118.8° |
C2 | N3 | C4 | 114.0° | 120.5° |
N3 | C4 | C5 | 125.9° | 119.0° |
N3 | C4 | N9 | 129.9° | 135.0° |
C5 | C4 | N9 | 104.1° | 106.0° |
C4 | C5 | N7 | 111.7° | 107.0° |
C4 | N9 | C8 | 104.8° | 107.4° |
C4 | N9 | C1' | 133.6° | 126.3° |
C5 | N7 | C8 | 102.3° | 109.5° |
N7 | C8 | N9 | 117.1° | 110.1° |
N7 | C8 | H8 | 119.6° | 124.9° |
N9 | C8 | H8 | 123.2° | 125.0° |
C8 | N9 | C1' | 121.6° | 126.3° |
N9 | C1' | C2' | 121.5° | 109.9° |
N9 | C1' | O4' | 108.6° | 109.9° |
N9 | C1' | H1' | 99.9° | 109.9° |
C2' | C1' | O4' | 103.4° | 107.4° |
C2' | C1' | H1' | 105.4° | 109.9° |
C1' | C2' | C3' | 105.3° | 104.2° |
C1' | C2' | H2'1 | 113.8° | 110.5° |
C1' | C2' | H2'2 | 113.8° | 110.5° |
O4' | C1' | H1' | 119.1° | 109.9° |
C1' | O4' | C4' | 108.7° | 106.9° |
C3' | C2' | H2'1 | 113.8° | 110.5° |
C3' | C2' | H2'2 | 113.8° | 110.4° |
C2' | C3' | O3' | 108.6° | 110.9° |
C2' | C3' | C4' | 101.0° | 102.1° |
C2' | C3' | H3' | 117.4° | 110.9° |
H2'1 | C2' | H2'2 | 96.7° | 110.6° |
O3' | C3' | C4' | 114.9° | 110.9° |
O3' | C3' | H3' | 104.1° | 110.8° |
C3' | O3' | H1 | 108.5° | 106.8° |
C4' | C3' | H3' | 111.3° | 110.9° |
C3' | C4' | C5' | 111.4° | 110.6° |
C3' | C4' | O4' | 107.2° | 103.5° |
C3' | C4' | H4' | 110.7° | 110.6° |
C5' | C4' | O4' | 112.1° | 110.8° |
C5' | C4' | H4' | 105.7° | 110.5° |
C4' | C5' | O5' | 112.9° | 109.4° |
C4' | C5' | H5'1 | 111.0° | 109.5° |
C4' | C5' | H5'2 | 110.9° | 109.4° |
O4' | C4' | H4' | 109.9° | 110.5° |
O5' | C5' | H5'1 | 110.9° | 109.5° |
O5' | C5' | H5'2 | 110.9° | 109.5° |
C5' | O5' | H5' | 112.9° | 106.8° |
H5'1 | C5' | H5'2 | 99.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C6 | C6' | H6'1 | H6'2 | 125.3° | 120.0° |
C6 | C6' | H6'1 | H6'3 | 125.3° | 120.0° |
C6 | C6' | H6'2 | H6'3 | 112.5° | 120.0° |
C6' | C6 | N1 | C5 | 180.0° | 179.8° |
C6' | C6 | N1 | C2 | 179.9° | 180.0° |
C6' | C6 | C5 | C4 | 179.7° | 179.8° |
C6' | C6 | C5 | N7 | 0.1° | 0.6° |
H6'1 | C6' | H6'2 | H6'3 | 112.5° | 119.9° |
H6'1 | C6' | C6 | N1 | 180.0° | 90.0° |
H6'1 | C6' | C6 | C5 | 0.0° | 90.3° |
H6'2 | C6' | C6 | N1 | 54.7° | 150.0° |
H6'2 | C6' | C6 | C5 | 125.3° | 29.8° |
H6'3 | C6' | C6 | N1 | 54.7° | 30.0° |
H6'3 | C6' | C6 | C5 | 125.3° | 149.8° |
C6 | N1 | C2 | N3 | 0.1° | 0.1° |
C6 | N1 | C2 | H2 | 180.0° | 179.9° |
N1 | C6 | C5 | C4 | 0.3° | 0.4° |
N1 | C6 | C5 | N7 | 179.9° | 179.6° |
C5 | C6 | N1 | C2 | 0.1° | 0.2° |
C6 | C5 | C4 | N3 | 0.3° | 0.4° |
C6 | C5 | C4 | N7 | 179.8° | 179.4° |
C6 | C5 | C4 | N9 | 179.7° | 179.7° |
C6 | C5 | N7 | C8 | 179.7° | 179.5° |
N1 | C2 | N3 | H2 | 180.0° | 179.9° |
N1 | C2 | N3 | C4 | 0.1° | 0.1° |
C2 | N3 | C4 | C5 | 0.1° | 0.2° |
C2 | N3 | C4 | N9 | 179.9° | 180.0° |
H2 | C2 | N3 | C4 | 180.0° | 180.0° |
N3 | C4 | C5 | N9 | 180.0° | 179.8° |
N3 | C4 | C5 | N7 | 179.9° | 179.8° |
N3 | C4 | N9 | C8 | 179.9° | 180.0° |
N3 | C4 | N9 | C1' | 0.3° | 0.1° |
C4 | C5 | N7 | C8 | 0.1° | 0.3° |
C5 | C4 | N9 | C8 | 0.1° | 0.2° |
C5 | C4 | N9 | C1' | 179.7° | 179.9° |
N9 | C4 | C5 | N7 | 0.1° | 0.3° |
C4 | N9 | C8 | N7 | 0.1° | 0.1° |
C4 | N9 | C8 | C1' | 179.8° | 179.9° |
C4 | N9 | C8 | H8 | 179.9° | 180.0° |
C4 | N9 | C1' | C2' | 23.2° | 90.3° |
C4 | N9 | C1' | O4' | 96.3° | 151.7° |
C4 | N9 | C1' | H1' | 138.3° | 30.7° |
C5 | N7 | C8 | N9 | 0.0° | 0.1° |
C5 | N7 | C8 | H8 | 180.0° | 179.8° |
N7 | C8 | N9 | H8 | 180.0° | 179.9° |
N7 | C8 | N9 | C1' | 179.7° | 180.0° |
C8 | N9 | C1' | C2' | 157.0° | 89.8° |
C8 | N9 | C1' | O4' | 83.5° | 28.2° |
C8 | N9 | C1' | H1' | 41.9° | 149.2° |
H8 | C8 | N9 | C1' | 0.3° | 0.1° |
N9 | C1' | C2' | O4' | 122.0° | 119.5° |
N9 | C1' | C2' | H1' | 112.2° | 121.0° |
N9 | C1' | O4' | H1' | 113.2° | 121.0° |
N9 | C1' | C2' | C3' | 91.6° | 121.4° |
N9 | C1' | C2' | H2'1 | 143.2° | 119.9° |
N9 | C1' | C2' | H2'2 | 33.7° | 2.8° |
N9 | C1' | O4' | C4' | 120.3° | 145.8° |
C2' | C1' | O4' | H1' | 116.5° | 119.5° |
C1' | C2' | C3' | H2'1 | 125.3° | 118.7° |
C1' | C2' | C3' | H2'2 | 125.2° | 118.7° |
C1' | C2' | H2'1 | H2'2 | 119.7° | 122.6° |
C1' | C2' | C3' | O3' | 159.0° | 139.1° |
C1' | C2' | C3' | C4' | 37.9° | 20.9° |
C1' | C2' | C3' | H3' | 83.3° | 97.3° |
C2' | C1' | O4' | C4' | 10.0° | 26.3° |
O4' | C1' | C2' | C3' | 30.4° | 1.9° |
O4' | C1' | C2' | H2'1 | 94.8° | 120.6° |
O4' | C1' | C2' | H2'2 | 155.7° | 116.7° |
C1' | O4' | C4' | C3' | 13.7° | 39.9° |
C1' | O4' | C4' | C5' | 136.2° | 158.5° |
C1' | O4' | C4' | H4' | 106.7° | 78.6° |
H1' | C1' | C2' | C3' | 156.2° | 117.6° |
H1' | C1' | C2' | H2'1 | 30.9° | 1.1° |
H1' | C1' | C2' | H2'2 | 78.5° | 123.8° |
H1' | C1' | O4' | C4' | 126.4° | 93.2° |
C3' | C2' | H2'1 | H2'2 | 119.7° | 122.6° |
C2' | C3' | O3' | C4' | 112.2° | 112.7° |
C2' | C3' | O3' | H3' | 125.8° | 123.7° |
C2' | C3' | C4' | H3' | 125.4° | 118.2° |
C2' | C3' | O3' | H1 | 180.0° | 61.5° |
C2' | C3' | C4' | C5' | 154.9° | 155.7° |
C2' | C3' | C4' | O4' | 32.0° | 37.0° |
C2' | C3' | C4' | H4' | 87.9° | 81.4° |
H2'1 | C2' | C3' | O3' | 33.7° | 20.4° |
H2'1 | C2' | C3' | C4' | 87.4° | 97.8° |
H2'1 | C2' | C3' | H3' | 151.4° | 144.0° |
H2'2 | C2' | C3' | O3' | 75.7° | 102.2° |
H2'2 | C2' | C3' | C4' | 163.1° | 139.6° |
H2'2 | C2' | C3' | H3' | 41.9° | 21.4° |
O3' | C3' | C4' | H3' | 118.0° | 123.6° |
O3' | C3' | C4' | C5' | 88.5° | 86.1° |
O3' | C3' | C4' | O4' | 148.6° | 155.1° |
O3' | C3' | C4' | H4' | 28.7° | 36.7° |
C4' | C3' | O3' | H1 | 67.8° | 174.2° |
C3' | C4' | C5' | O4' | 120.1° | 114.2° |
C3' | C4' | C5' | H4' | 120.2° | 122.9° |
C3' | C4' | O4' | H4' | 120.3° | 118.5° |
C3' | C4' | C5' | O5' | 174.5° | 180.0° |
C3' | C4' | C5' | H5'1 | 49.2° | 60.0° |
C3' | C4' | C5' | H5'2 | 60.2° | 60.0° |
H3' | C3' | O3' | H1 | 54.2° | 62.2° |
H3' | C3' | C4' | C5' | 29.5° | 37.5° |
H3' | C3' | C4' | O4' | 93.4° | 81.3° |
H3' | C3' | C4' | H4' | 146.7° | 160.3° |
C5' | C4' | O4' | H4' | 117.2° | 122.9° |
C4' | C5' | O5' | H5'1 | 125.3° | 120.0° |
C4' | C5' | O5' | H5'2 | 125.2° | 119.9° |
C4' | C5' | H5'1 | H5'2 | 116.8° | 120.0° |
C4' | C5' | O5' | H5' | 180.0° | 179.9° |
O4' | C4' | C5' | O5' | 65.4° | 65.7° |
O4' | C4' | C5' | H5'1 | 169.3° | 174.3° |
O4' | C4' | C5' | H5'2 | 59.9° | 54.2° |
H4' | C4' | C5' | O5' | 54.3° | 57.1° |
H4' | C4' | C5' | H5'1 | 71.0° | 62.9° |
H4' | C4' | C5' | H5'2 | 179.6° | 177.1° |
O5' | C5' | H5'1 | H5'2 | 116.8° | 120.0° |
H5'1 | C5' | O5' | H5' | 54.7° | 60.1° |
H5'2 | C5' | O5' | H5' | 54.7° | 60.0° |