JIE
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
CD2 | CG | sing | 1.53Å | 1.52Å | |
O3' | C3' | sing | 1.43Å | 1.42Å | |
CG | CB | sing | 1.53Å | 1.52Å | |
CG | CD1 | sing | 1.53Å | 1.52Å | |
C4' | C3' | sing | 1.54Å | 1.54Å | |
C4' | O4' | sing | 1.44Å | 1.45Å | |
C4' | C5' | sing | 1.53Å | 1.51Å | |
C3' | C2' | sing | 1.55Å | 1.53Å | |
CB | CA | sing | 1.53Å | 1.53Å | |
O4' | C1' | sing | 1.44Å | 1.41Å | |
C5' | O5' | sing | 1.43Å | 1.47Å | |
C1' | C2' | sing | 1.55Å | 1.53Å | |
C1' | N9 | sing | 1.47Å | 1.46Å | |
C3 | C2 | doub | 1.37Å | 1.38Å | Aromatic |
C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
O2' | C2' | sing | 1.43Å | 1.42Å | |
C2 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
CA | N | sing | 1.47Å | 1.47Å | |
CA | C | sing | 1.51Å | 1.55Å | |
C4 | N9 | sing | 1.37Å | 1.39Å | Aromatic |
C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
N9 | C8 | sing | 1.36Å | 1.37Å | Aromatic |
O5' | S | sing | 1.52Å | 1.60Å | |
C | N3S | sing | 1.35Å | 1.42Å | |
C | O | doub | 1.21Å | 1.23Å | |
N3S | S | sing | 1.66Å | 1.60Å | |
N1 | C6 | doub | 1.32Å | 1.36Å | Aromatic |
O2S | S | doub | 1.42Å | 1.42Å | |
S | O1S | doub | 1.42Å | 1.42Å | |
C5 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
C5 | N7 | sing | 1.36Å | 1.40Å | Aromatic |
C8 | N7 | doub | 1.30Å | 1.31Å | Aromatic |
C6 | N6 | sing | 1.39Å | 1.34Å | |
N | H1 | sing | 1.01Å | 1.00Å | |
N | H2 | sing | 1.01Å | 1.00Å | |
CA | H4 | sing | 1.09Å | 1.10Å | |
CB | H5 | sing | 1.09Å | 1.10Å | |
CB | H6 | sing | 1.09Å | 1.10Å | |
CG | H7 | sing | 1.09Å | 1.10Å | |
CD1 | H8 | sing | 1.09Å | 1.10Å | |
CD1 | H9 | sing | 1.09Å | 1.10Å | |
CD1 | H10 | sing | 1.09Å | 1.10Å | |
CD2 | H11 | sing | 1.09Å | 1.10Å | |
CD2 | H12 | sing | 1.09Å | 1.10Å | |
CD2 | H13 | sing | 1.09Å | 1.10Å | |
C1' | H14 | sing | 1.09Å | 1.10Å | |
C2 | H15 | sing | 1.08Å | 1.08Å | |
C2' | H16 | sing | 1.09Å | 1.10Å | |
C3 | H17 | sing | 1.08Å | 1.08Å | |
C3' | H18 | sing | 1.09Å | 1.10Å | |
C4' | H19 | sing | 1.09Å | 1.10Å | |
C5' | H20 | sing | 1.09Å | 1.10Å | |
C5' | H21 | sing | 1.09Å | 1.10Å | |
C8 | H22 | sing | 1.08Å | 1.08Å | |
N3S | H23 | sing | 0.97Å | 1.00Å | |
N6 | H24 | sing | 0.97Å | 1.00Å | |
N6 | H25 | sing | 0.97Å | 1.00Å | |
O2' | H26 | sing | 0.97Å | 0.95Å | |
O3' | H27 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
CD2 | CG | CB | 111.7° | 109.5° |
CD2 | CG | CD1 | 110.6° | 109.5° |
CD2 | CG | H7 | 107.8° | 109.5° |
CG | CD2 | H11 | 109.5° | 109.4° |
CG | CD2 | H12 | 109.5° | 109.5° |
CG | CD2 | H13 | 109.5° | 109.4° |
O3' | C3' | C4' | 111.6° | 110.6° |
O3' | C3' | C2' | 110.3° | 110.5° |
O3' | C3' | H18 | 111.6° | 110.5° |
C3' | O3' | H27 | 109.5° | 114.0° |
CB | CG | CD1 | 111.1° | 109.5° |
CG | CB | CA | 112.9° | 109.5° |
CG | CB | H5 | 108.6° | 109.5° |
CG | CB | H6 | 108.6° | 109.4° |
CB | CG | H7 | 107.7° | 109.4° |
CD1 | CG | H7 | 107.8° | 109.5° |
CG | CD1 | H8 | 109.5° | 109.4° |
CG | CD1 | H9 | 109.5° | 109.5° |
CG | CD1 | H10 | 109.5° | 109.5° |
C3' | C4' | O4' | 106.4° | 107.4° |
C3' | C4' | C5' | 115.0° | 109.8° |
C4' | C3' | C2' | 103.1° | 104.1° |
C4' | C3' | H18 | 109.9° | 110.5° |
C3' | C4' | H19 | 108.2° | 109.9° |
O4' | C4' | C5' | 109.3° | 109.9° |
C4' | O4' | C1' | 109.6° | 106.9° |
O4' | C4' | H19 | 109.4° | 109.9° |
C4' | C5' | O5' | 106.9° | 109.5° |
C5' | C4' | H19 | 108.5° | 109.9° |
C4' | C5' | H20 | 110.1° | 109.5° |
C4' | C5' | H21 | 110.1° | 109.4° |
C3' | C2' | C1' | 101.2° | 102.1° |
C3' | C2' | O2' | 113.1° | 110.9° |
C3' | C2' | H16 | 110.2° | 110.9° |
C2' | C3' | H18 | 110.0° | 110.5° |
CB | CA | N | 111.9° | 109.5° |
CB | CA | C | 111.2° | 109.4° |
CB | CA | H4 | 108.6° | 109.5° |
CA | CB | H5 | 108.6° | 109.5° |
CA | CB | H6 | 108.6° | 109.5° |
O4' | C1' | C2' | 105.4° | 103.5° |
O4' | C1' | N9 | 108.7° | 110.6° |
O4' | C1' | H14 | 110.6° | 110.8° |
C5' | O5' | S | 118.3° | 114.0° |
O5' | C5' | H20 | 110.1° | 109.5° |
O5' | C5' | H21 | 110.1° | 109.4° |
C2' | C1' | N9 | 113.2° | 110.6° |
C1' | C2' | O2' | 110.0° | 110.9° |
C2' | C1' | H14 | 108.9° | 110.7° |
C1' | C2' | H16 | 110.1° | 110.9° |
C1' | N9 | C4 | 126.0° | 126.4° |
C1' | N9 | C8 | 127.4° | 126.3° |
N9 | C1' | H14 | 109.9° | 110.6° |
C2 | C3 | C4 | 114.8° | 119.1° |
C3 | C2 | N1 | 124.3° | 121.5° |
C3 | C2 | H15 | 117.9° | 119.3° |
C2 | C3 | H17 | 122.6° | 120.4° |
C3 | C4 | N9 | 132.1° | 135.2° |
C3 | C4 | C5 | 122.6° | 118.7° |
C4 | C3 | H17 | 122.6° | 120.5° |
O2' | C2' | H16 | 111.8° | 110.8° |
C2' | O2' | H26 | 109.5° | 114.0° |
C2 | N1 | C6 | 121.1° | 122.3° |
N1 | C2 | H15 | 117.8° | 119.2° |
N | CA | C | 107.4° | 109.5° |
CA | N | H1 | 109.5° | 111.0° |
CA | N | H2 | 109.5° | 111.0° |
N | CA | H4 | 109.4° | 109.5° |
CA | C | N3S | 119.0° | 120.0° |
CA | C | O | 123.5° | 120.0° |
C | CA | H4 | 108.4° | 109.5° |
N9 | C4 | C5 | 105.2° | 106.2° |
C4 | N9 | C8 | 106.0° | 107.3° |
C4 | C5 | C6 | 118.8° | 118.6° |
C4 | C5 | N7 | 110.6° | 107.0° |
N9 | C8 | N7 | 114.5° | 110.0° |
N9 | C8 | H22 | 122.8° | 125.1° |
O5' | S | N3S | 106.4° | 107.2° |
O5' | S | O2S | 107.2° | 106.4° |
O5' | S | O1S | 105.2° | 106.4° |
N3S | C | O | 117.5° | 120.0° |
C | N3S | S | 125.9° | 120.0° |
C | N3S | H23 | 117.0° | 120.0° |
N3S | S | O2S | 104.7° | 106.4° |
N3S | S | O1S | 111.4° | 106.4° |
S | N3S | H23 | 117.1° | 120.1° |
N1 | C6 | C5 | 118.4° | 120.0° |
N1 | C6 | N6 | 118.1° | 120.0° |
O2S | S | O1S | 121.2° | 123.1° |
C6 | C5 | N7 | 130.6° | 134.5° |
C5 | C6 | N6 | 123.5° | 120.0° |
C5 | N7 | C8 | 103.7° | 109.6° |
N7 | C8 | H22 | 122.8° | 125.0° |
C6 | N6 | H24 | 109.5° | 120.0° |
C6 | N6 | H25 | 109.5° | 120.0° |
H1 | N | H2 | 109.5° | 111.0° |
H5 | CB | H6 | 109.5° | 109.5° |
H8 | CD1 | H9 | 109.5° | 109.5° |
H8 | CD1 | H10 | 109.4° | 109.5° |
H9 | CD1 | H10 | 109.5° | 109.5° |
H11 | CD2 | H12 | 109.4° | 109.5° |
H11 | CD2 | H13 | 109.5° | 109.5° |
H12 | CD2 | H13 | 109.4° | 109.5° |
H20 | C5' | H21 | 109.5° | 109.4° |
H24 | N6 | H25 | 109.4° | 119.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
CD2 | CG | CB | CD1 | 124.0° | 120.0° |
CD2 | CG | CB | H7 | 118.2° | 120.0° |
CD2 | CG | CD1 | H7 | 117.6° | 120.0° |
CD2 | CG | CB | CA | 172.2° | 65.8° |
CD2 | CG | CB | H5 | 67.3° | 174.1° |
CD2 | CG | CB | H6 | 51.7° | 54.2° |
CD2 | CG | CD1 | H8 | 180.0° | 62.6° |
CD2 | CG | CD1 | H9 | 60.0° | 57.4° |
CD2 | CG | CD1 | H10 | 60.0° | 177.4° |
CG | CD2 | H11 | H12 | 120.0° | 120.0° |
CG | CD2 | H11 | H13 | 120.0° | 120.0° |
CG | CD2 | H12 | H13 | 120.0° | 120.0° |
O3' | C3' | C4' | C2' | 118.4° | 118.7° |
O3' | C3' | C4' | H18 | 124.3° | 122.7° |
O3' | C3' | C4' | O4' | 100.9° | 120.8° |
O3' | C3' | C4' | C5' | 138.1° | 119.8° |
O3' | C3' | C2' | H18 | 123.5° | 122.6° |
O3' | C3' | C2' | C1' | 86.7° | 97.9° |
O3' | C3' | C2' | O2' | 30.9° | 20.3° |
O3' | C3' | C2' | H16 | 156.9° | 143.9° |
O3' | C3' | C4' | H19 | 16.6° | 1.2° |
CB | CG | CD1 | H7 | 117.8° | 120.0° |
CG | CB | CA | H5 | 120.5° | 120.0° |
CG | CB | CA | H6 | 120.5° | 120.0° |
CG | CB | CA | N | 70.7° | 63.3° |
CG | CB | CA | C | 169.2° | 176.7° |
CG | CB | CA | H4 | 50.1° | 56.7° |
CG | CB | H5 | H6 | 118.4° | 119.9° |
CB | CG | CD1 | H8 | 55.4° | 57.4° |
CB | CG | CD1 | H9 | 175.4° | 177.4° |
CB | CG | CD1 | H10 | 64.6° | 62.6° |
CB | CG | CD2 | H11 | 180.0° | 60.0° |
CB | CG | CD2 | H12 | 60.0° | 180.0° |
CB | CG | CD2 | H13 | 60.0° | 60.0° |
CD1 | CG | CB | CA | 63.8° | 174.2° |
CD1 | CG | CB | H5 | 56.7° | 54.1° |
CD1 | CG | CB | H6 | 175.7° | 65.8° |
CG | CD1 | H8 | H9 | 120.0° | 120.0° |
CG | CD1 | H8 | H10 | 120.0° | 120.0° |
CG | CD1 | H9 | H10 | 120.0° | 120.0° |
CD1 | CG | CD2 | H11 | 55.7° | 180.0° |
CD1 | CG | CD2 | H12 | 175.7° | 60.0° |
CD1 | CG | CD2 | H13 | 64.3° | 60.0° |
C3' | C4' | O4' | C5' | 124.7° | 119.4° |
C3' | C4' | O4' | H19 | 116.7° | 119.5° |
C3' | C4' | C5' | H19 | 121.3° | 121.1° |
C4' | C3' | C2' | H18 | 117.2° | 118.7° |
C3' | C4' | O4' | C1' | 6.6° | 26.6° |
C3' | C4' | C5' | O5' | 53.5° | 175.0° |
C4' | C3' | C2' | C1' | 32.6° | 20.9° |
C4' | C3' | C2' | O2' | 150.2° | 139.1° |
C4' | C3' | C2' | H16 | 83.8° | 97.4° |
C3' | C4' | C5' | H20 | 173.1° | 54.9° |
C3' | C4' | C5' | H21 | 66.1° | 65.0° |
C4' | C3' | O3' | H27 | 180.0° | 176.2° |
O4' | C4' | C5' | H19 | 119.2° | 121.1° |
O4' | C4' | C3' | C2' | 17.5° | 2.1° |
O4' | C4' | C5' | O5' | 66.0° | 67.1° |
C4' | O4' | C1' | C2' | 28.2° | 40.1° |
C4' | O4' | C1' | N9 | 149.9° | 158.6° |
C4' | O4' | C1' | H14 | 89.3° | 78.5° |
O4' | C4' | C3' | H18 | 134.8° | 116.6° |
O4' | C4' | C5' | H20 | 53.6° | 172.8° |
O4' | C4' | C5' | H21 | 174.4° | 52.9° |
C5' | C4' | C3' | C2' | 103.5° | 121.5° |
C5' | C4' | O4' | C1' | 131.3° | 146.0° |
C4' | C5' | O5' | H20 | 119.6° | 120.1° |
C4' | C5' | O5' | H21 | 119.6° | 120.0° |
C4' | C5' | O5' | S | 170.9° | 180.0° |
C5' | C4' | C3' | H18 | 13.8° | 2.8° |
C4' | C5' | H20 | H21 | 121.2° | 120.0° |
C3' | C2' | C1' | O4' | 38.0° | 37.1° |
C3' | C2' | C1' | O2' | 119.9° | 118.2° |
C3' | C2' | C1' | H16 | 116.5° | 118.2° |
C3' | C2' | C1' | N9 | 156.7° | 155.5° |
C3' | C2' | O2' | H16 | 125.1° | 123.6° |
C3' | C2' | C1' | H14 | 80.7° | 81.6° |
C2' | C3' | C4' | H19 | 135.0° | 117.4° |
C3' | C2' | O2' | H26 | 180.0° | 67.2° |
C2' | C3' | O3' | H27 | 66.0° | 61.4° |
CB | CA | N | C | 122.3° | 119.9° |
CB | CA | N | H4 | 120.3° | 120.0° |
CB | CA | C | H4 | 119.2° | 120.0° |
CB | CA | C | N3S | 107.5° | 80.0° |
CB | CA | C | O | 72.7° | 100.0° |
CB | CA | N | H1 | 180.0° | 176.0° |
CB | CA | N | H2 | 60.0° | 60.0° |
CA | CB | H5 | H6 | 118.4° | 120.1° |
CA | CB | CG | H7 | 54.0° | 54.2° |
O4' | C1' | C2' | N9 | 118.8° | 118.5° |
O4' | C1' | C2' | H14 | 118.7° | 118.7° |
O4' | C1' | N9 | H14 | 121.2° | 123.1° |
O4' | C1' | C2' | O2' | 157.8° | 155.3° |
O4' | C1' | N9 | C4 | 122.2° | 161.0° |
O4' | C1' | N9 | C8 | 67.3° | 19.0° |
O4' | C1' | C2' | H16 | 78.6° | 81.2° |
C1' | O4' | C4' | H19 | 110.1° | 93.0° |
C5' | O5' | S | N3S | 55.2° | 75.0° |
C5' | O5' | S | O2S | 56.3° | 171.4° |
C5' | O5' | S | O1S | 173.4° | 38.5° |
O5' | C5' | C4' | H19 | 174.8° | 54.0° |
O5' | C5' | H20 | H21 | 121.2° | 120.0° |
C2' | C1' | N9 | H14 | 122.0° | 122.9° |
C1' | C2' | O2' | H16 | 122.6° | 123.7° |
C2' | C1' | N9 | C4 | 121.0° | 85.0° |
C2' | C1' | N9 | C8 | 49.5° | 95.0° |
C1' | C2' | C3' | H18 | 149.8° | 139.6° |
C1' | C2' | O2' | H26 | 67.7° | 180.0° |
C1' | N9 | C4 | C3 | 6.2° | 0.1° |
N9 | C1' | C2' | O2' | 83.4° | 86.3° |
C1' | N9 | C4 | C8 | 172.1° | 180.0° |
C1' | N9 | C4 | C5 | 170.5° | 180.0° |
C1' | N9 | C8 | N7 | 170.3° | 180.0° |
N9 | C1' | C2' | H16 | 40.2° | 37.3° |
C1' | N9 | C8 | H22 | 9.7° | 0.0° |
C2 | C3 | C4 | H17 | 180.0° | 179.9° |
C3 | C2 | N1 | H15 | 180.0° | 179.8° |
C2 | C3 | C4 | N9 | 174.8° | 180.0° |
C2 | C3 | C4 | C5 | 1.4° | 0.0° |
C3 | C2 | N1 | C6 | 0.1° | 0.1° |
C4 | C3 | C2 | N1 | 1.1° | 0.1° |
C3 | C4 | N9 | C5 | 176.6° | 179.9° |
C3 | C4 | N9 | C8 | 178.3° | 180.0° |
C3 | C4 | C5 | C6 | 0.7° | 0.0° |
C3 | C4 | C5 | N7 | 178.2° | 180.0° |
C4 | C3 | C2 | H15 | 178.9° | 179.7° |
O2' | C2' | C1' | H14 | 39.1° | 36.6° |
O2' | C2' | C3' | H18 | 92.6° | 102.3° |
C2 | N1 | C6 | C5 | 0.7° | 0.1° |
C2 | N1 | C6 | N6 | 178.6° | 180.0° |
N1 | C2 | C3 | H17 | 178.9° | 180.0° |
N | CA | C | H4 | 118.1° | 120.0° |
N | CA | C | N3S | 15.2° | 160.0° |
N | CA | C | O | 164.6° | 19.9° |
CA | N | H1 | H2 | 120.0° | 124.0° |
N | CA | CB | H5 | 168.8° | 56.7° |
N | CA | CB | H6 | 49.8° | 176.7° |
CA | C | N3S | O | 179.8° | 179.9° |
CA | C | N3S | S | 175.8° | 180.0° |
C | CA | N | H1 | 57.7° | 64.0° |
C | CA | N | H2 | 62.3° | 60.0° |
C | CA | CB | H5 | 48.7° | 63.2° |
C | CA | CB | H6 | 70.3° | 56.8° |
CA | C | N3S | H23 | 4.2° | 0.1° |
N9 | C4 | C5 | C6 | 176.3° | 180.0° |
N9 | C4 | C5 | N7 | 1.2° | 0.0° |
C4 | N9 | C8 | N7 | 1.7° | 0.1° |
C4 | N9 | C1' | H14 | 1.0° | 37.9° |
N9 | C4 | C3 | H17 | 5.2° | 0.1° |
C4 | N9 | C8 | H22 | 178.3° | 180.0° |
C5 | C4 | N9 | C8 | 1.6° | 0.0° |
C4 | C5 | C6 | N1 | 0.4° | 0.0° |
C4 | C5 | C6 | N7 | 176.9° | 180.0° |
C4 | C5 | N7 | C8 | 0.2° | 0.0° |
C4 | C5 | C6 | N6 | 178.1° | 180.0° |
C5 | C4 | C3 | H17 | 178.6° | 180.0° |
N9 | C8 | N7 | C5 | 0.9° | 0.0° |
N9 | C8 | N7 | H22 | 180.0° | 179.9° |
C8 | N9 | C1' | H14 | 171.5° | 142.1° |
O5' | S | N3S | C | 69.7° | 65.0° |
O5' | S | N3S | O2S | 113.3° | 113.6° |
O5' | S | N3S | O1S | 114.1° | 113.5° |
O5' | S | O2S | O1S | 120.6° | 122.9° |
S | O5' | C5' | H20 | 69.5° | 59.9° |
S | O5' | C5' | H21 | 51.3° | 60.0° |
O5' | S | N3S | H23 | 110.3° | 115.0° |
C | N3S | S | H23 | 180.0° | 180.0° |
C | N3S | S | O2S | 177.1° | 48.5° |
C | N3S | S | O1S | 44.5° | 178.5° |
N3S | C | CA | H4 | 133.3° | 39.9° |
O | C | N3S | S | 4.0° | 0.1° |
O | C | CA | H4 | 46.5° | 140.0° |
O | C | N3S | H23 | 176.0° | 180.0° |
N3S | S | O2S | O1S | 126.8° | 122.9° |
N1 | C6 | C5 | N6 | 177.7° | 179.9° |
N1 | C6 | C5 | N7 | 176.5° | 179.9° |
C6 | N1 | C2 | H15 | 180.0° | 179.7° |
N1 | C6 | N6 | H24 | 0.0° | 180.0° |
N1 | C6 | N6 | H25 | 120.0° | 0.1° |
O2S | S | N3S | H23 | 3.0° | 131.4° |
O1S | S | N3S | H23 | 135.6° | 1.5° |
C6 | C5 | N7 | C8 | 176.9° | 180.0° |
C5 | C6 | N6 | H24 | 177.7° | 0.0° |
C5 | C6 | N6 | H25 | 62.3° | 180.0° |
N7 | C5 | C6 | N6 | 1.2° | 0.0° |
C5 | N7 | C8 | H22 | 179.0° | 180.0° |
C6 | N6 | H24 | H25 | 120.0° | 180.0° |
H1 | N | CA | H4 | 59.7° | 56.0° |
H2 | N | CA | H4 | 179.7° | 180.0° |
H4 | CA | CB | H5 | 70.4° | 176.8° |
H4 | CA | CB | H6 | 170.6° | 63.2° |
H5 | CB | CG | H7 | 174.5° | 65.9° |
H6 | CB | CG | H7 | 66.5° | 174.2° |
H7 | CG | CD1 | H8 | 62.4° | 177.4° |
H7 | CG | CD1 | H9 | 57.6° | 62.6° |
H7 | CG | CD1 | H10 | 177.6° | 57.4° |
H7 | CG | CD2 | H11 | 61.8° | 60.0° |
H7 | CG | CD2 | H12 | 58.2° | 60.0° |
H7 | CG | CD2 | H13 | 178.1° | 180.0° |
H8 | CD1 | H9 | H10 | 120.0° | 120.0° |
H11 | CD2 | H12 | H13 | 120.0° | 120.1° |
H14 | C1' | C2' | H16 | 162.7° | 160.1° |
H15 | C2 | C3 | H17 | 1.1° | 0.2° |
H16 | C2' | C3' | H18 | 33.3° | 21.3° |
H16 | C2' | O2' | H26 | 54.9° | 56.4° |
H18 | C3' | C4' | H19 | 107.7° | 123.9° |
H18 | C3' | O3' | H27 | 56.6° | 61.1° |
H19 | C4' | C5' | H20 | 65.6° | 66.1° |
H19 | C4' | C5' | H21 | 55.2° | 173.9° |