FZK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2' | C2' | sing | 1.43Å | 1.42Å | |
| O2 | C2 | doub | 1.22Å | 1.22Å | |
| C2' | C1' | sing | 1.54Å | 1.54Å | |
| C2' | C3' | sing | 1.54Å | 1.54Å | |
| C2 | N3 | sing | 1.35Å | 1.37Å | |
| C2 | N1 | sing | 1.35Å | 1.38Å | |
| C1' | N1 | sing | 1.46Å | 1.47Å | |
| C1' | O4' | sing | 1.44Å | 1.42Å | |
| O3' | C3' | sing | 1.43Å | 1.42Å | |
| N3 | C4 | sing | 1.35Å | 1.38Å | |
| N1 | C6 | sing | 1.37Å | 1.39Å | |
| C3' | C4' | sing | 1.54Å | 1.52Å | |
| C4' | O4' | sing | 1.44Å | 1.44Å | |
| C4' | C5' | sing | 1.53Å | 1.51Å | |
| C4 | O4 | doub | 1.22Å | 1.23Å | |
| C4 | C5 | sing | 1.42Å | 1.44Å | |
| C6 | C5 | doub | 1.35Å | 1.35Å | |
| C5' | O5' | sing | 1.43Å | 1.46Å | |
| OG | CB | sing | 1.43Å | 1.42Å | |
| O5' | S | sing | 1.52Å | 1.60Å | |
| O1S | S | doub | 1.42Å | 1.42Å | |
| CB | CA | sing | 1.53Å | 1.53Å | |
| S | N3S | sing | 1.66Å | 1.60Å | |
| S | O2S | doub | 1.42Å | 1.42Å | |
| N3S | C | sing | 1.35Å | 1.43Å | |
| C | CA | sing | 1.51Å | 1.54Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| CA | N | sing | 1.47Å | 1.48Å | |
| O2' | H1 | sing | 0.97Å | 0.95Å | |
| C2' | H2 | sing | 1.09Å | 1.10Å | |
| C1' | H3 | sing | 1.09Å | 1.10Å | |
| C4' | H4 | sing | 1.09Å | 1.10Å | |
| C5' | H5 | sing | 1.09Å | 1.10Å | |
| C5' | H6 | sing | 1.09Å | 1.10Å | |
| C3' | H7 | sing | 1.09Å | 1.10Å | |
| O3' | H8 | sing | 0.97Å | 0.95Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C5 | H10 | sing | 1.08Å | 1.08Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å | |
| CA | H12 | sing | 1.09Å | 1.10Å | |
| CB | H13 | sing | 1.09Å | 1.10Å | |
| CB | H14 | sing | 1.09Å | 1.10Å | |
| N | H15 | sing | 1.01Å | 1.00Å | |
| N | H16 | sing | 1.01Å | 1.00Å | |
| N3S | H18 | sing | 0.97Å | 1.00Å | |
| OG | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2' | C2' | C1' | 110.5° | 110.5° |
| O2' | C2' | C3' | 110.8° | 110.5° |
| C2' | O2' | H1 | 109.5° | 114.0° |
| O2' | C2' | H2 | 111.8° | 110.4° |
| O2 | C2 | N3 | 121.7° | 119.5° |
| O2 | C2 | N1 | 123.2° | 119.5° |
| C1' | C2' | C3' | 103.4° | 104.1° |
| C2' | C1' | N1 | 113.8° | 110.4° |
| C2' | C1' | O4' | 107.7° | 104.8° |
| C1' | C2' | H2 | 110.0° | 110.5° |
| C2' | C1' | H3 | 108.1° | 110.4° |
| C2' | C3' | O3' | 111.8° | 110.5° |
| C2' | C3' | C4' | 103.0° | 104.1° |
| C3' | C2' | H2 | 110.1° | 110.6° |
| C2' | C3' | H7 | 109.7° | 110.5° |
| N3 | C2 | N1 | 115.0° | 120.9° |
| C2 | N3 | C4 | 126.9° | 120.2° |
| C2 | N3 | H11 | 116.5° | 119.9° |
| C2 | N1 | C1' | 118.2° | 119.7° |
| C2 | N1 | C6 | 121.4° | 120.6° |
| N1 | C1' | O4' | 108.5° | 110.4° |
| C1' | N1 | C6 | 120.4° | 119.7° |
| N1 | C1' | H3 | 109.0° | 110.3° |
| C1' | O4' | C4' | 107.5° | 105.3° |
| O4' | C1' | H3 | 109.7° | 110.5° |
| O3' | C3' | C4' | 110.9° | 110.5° |
| O3' | C3' | H7 | 111.4° | 110.6° |
| C3' | O3' | H8 | 109.5° | 114.0° |
| N3 | C4 | O4 | 119.3° | 120.3° |
| N3 | C4 | C5 | 115.0° | 119.4° |
| C4 | N3 | H11 | 116.5° | 119.9° |
| N1 | C6 | C5 | 121.9° | 119.7° |
| N1 | C6 | H9 | 119.1° | 120.2° |
| C3' | C4' | O4' | 103.9° | 104.8° |
| C3' | C4' | C5' | 115.1° | 110.4° |
| C3' | C4' | H4 | 108.9° | 110.5° |
| C4' | C3' | H7 | 109.8° | 110.6° |
| O4' | C4' | C5' | 109.7° | 110.3° |
| O4' | C4' | H4 | 110.0° | 110.4° |
| C4' | C5' | O5' | 107.6° | 109.5° |
| C5' | C4' | H4 | 109.1° | 110.4° |
| C4' | C5' | H5 | 110.0° | 109.4° |
| C4' | C5' | H6 | 109.9° | 109.5° |
| O4 | C4 | C5 | 125.7° | 120.3° |
| C4 | C5 | C6 | 119.7° | 119.1° |
| C4 | C5 | H10 | 120.1° | 120.5° |
| C5 | C6 | H9 | 119.0° | 120.2° |
| C6 | C5 | H10 | 120.2° | 120.5° |
| C5' | O5' | S | 119.5° | 114.0° |
| O5' | C5' | H5 | 109.9° | 109.4° |
| O5' | C5' | H6 | 109.9° | 109.5° |
| OG | CB | CA | 109.8° | 109.4° |
| OG | CB | H13 | 109.4° | 109.5° |
| OG | CB | H14 | 109.4° | 109.4° |
| CB | OG | H19 | 109.5° | 114.0° |
| O5' | S | O1S | 108.4° | 106.4° |
| O5' | S | N3S | 107.2° | 107.2° |
| O5' | S | O2S | 104.3° | 106.4° |
| O1S | S | N3S | 107.9° | 106.4° |
| O1S | S | O2S | 121.2° | 123.2° |
| CB | CA | C | 109.7° | 109.4° |
| CB | CA | N | 113.5° | 109.5° |
| CB | CA | H12 | 109.3° | 109.5° |
| CA | CB | H13 | 109.4° | 109.5° |
| CA | CB | H14 | 109.4° | 109.5° |
| N3S | S | O2S | 107.0° | 106.4° |
| S | N3S | C | 127.0° | 120.0° |
| S | N3S | H18 | 116.5° | 120.0° |
| N3S | C | CA | 116.4° | 120.0° |
| N3S | C | O | 119.6° | 120.0° |
| C | N3S | H18 | 116.5° | 120.0° |
| CA | C | O | 124.0° | 120.0° |
| C | CA | N | 104.9° | 109.4° |
| C | CA | H12 | 109.2° | 109.5° |
| N | CA | H12 | 110.0° | 109.5° |
| CA | N | H15 | 109.5° | 111.0° |
| CA | N | H16 | 109.4° | 111.0° |
| H5 | C5' | H6 | 109.5° | 109.5° |
| H13 | CB | H14 | 109.5° | 109.5° |
| H15 | N | H16 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2' | C2' | C1' | C3' | 118.6° | 118.7° |
| O2' | C2' | C1' | H2 | 123.9° | 122.6° |
| O2' | C2' | C3' | H2 | 124.1° | 122.6° |
| O2' | C2' | C1' | N1 | 121.3° | 98.5° |
| O2' | C2' | C1' | O4' | 118.5° | 142.6° |
| O2' | C2' | C3' | O3' | 22.5° | 0.0° |
| O2' | C2' | C3' | C4' | 96.6° | 118.6° |
| O2' | C2' | C1' | H3 | 0.0° | 23.7° |
| O2' | C2' | C3' | H7 | 146.5° | 122.7° |
| O2 | C2 | N3 | N1 | 176.1° | 179.6° |
| O2 | C2 | N1 | C1' | 6.2° | 0.2° |
| O2 | C2 | N3 | C4 | 174.9° | 180.0° |
| O2 | C2 | N1 | C6 | 173.2° | 180.0° |
| O2 | C2 | N3 | H11 | 5.0° | 0.2° |
| C1' | C2' | C3' | H2 | 117.5° | 118.7° |
| C2' | C1' | N1 | C2 | 119.9° | 65.2° |
| C2' | C1' | N1 | O4' | 119.8° | 115.4° |
| C2' | C1' | N1 | H3 | 120.8° | 122.3° |
| C2' | C1' | O4' | H3 | 117.4° | 118.9° |
| C1' | C2' | C3' | O3' | 140.9° | 118.7° |
| C2' | C1' | N1 | C6 | 60.7° | 115.0° |
| C1' | C2' | C3' | C4' | 21.8° | 0.1° |
| C2' | C1' | O4' | C4' | 23.5° | 40.5° |
| C1' | C2' | O2' | H1 | 180.0° | 180.0° |
| C1' | C2' | C3' | H7 | 95.1° | 118.6° |
| C3' | C2' | C1' | N1 | 120.1° | 142.8° |
| C3' | C2' | C1' | O4' | 0.1° | 24.0° |
| C2' | C3' | O3' | C4' | 114.3° | 114.6° |
| C2' | C3' | O3' | H7 | 123.0° | 122.6° |
| C2' | C3' | C4' | H7 | 116.8° | 118.7° |
| C2' | C3' | C4' | O4' | 36.3° | 24.0° |
| C2' | C3' | C4' | C5' | 156.3° | 142.8° |
| C3' | C2' | O2' | H1 | 66.0° | 65.4° |
| C3' | C2' | C1' | H3 | 118.6° | 95.0° |
| C2' | C3' | C4' | H4 | 80.9° | 94.9° |
| C2' | C3' | O3' | H8 | 180.0° | 61.4° |
| N3 | C2 | N1 | C1' | 177.7° | 179.8° |
| C2 | N3 | C4 | H11 | 180.0° | 179.8° |
| N3 | C2 | N1 | C6 | 2.9° | 0.4° |
| C2 | N3 | C4 | O4 | 176.2° | 179.8° |
| C2 | N3 | C4 | C5 | 1.3° | 0.3° |
| C2 | N1 | C1' | C6 | 179.4° | 179.8° |
| C2 | N1 | C1' | O4' | 120.3° | 50.2° |
| N1 | C2 | N3 | C4 | 1.2° | 0.5° |
| C2 | N1 | C6 | C5 | 2.2° | 0.2° |
| C2 | N1 | C1' | H3 | 0.9° | 172.5° |
| C2 | N1 | C6 | H9 | 177.8° | 179.8° |
| N1 | C2 | N3 | H11 | 178.9° | 179.7° |
| N1 | C1' | O4' | H3 | 119.0° | 122.2° |
| N1 | C1' | O4' | C4' | 147.1° | 159.4° |
| C1' | N1 | C6 | C5 | 178.5° | 180.0° |
| N1 | C1' | C2' | H2 | 2.6° | 24.0° |
| C1' | N1 | C6 | H9 | 1.5° | 0.0° |
| O4' | C1' | N1 | C6 | 59.1° | 129.6° |
| C1' | O4' | C4' | C3' | 37.7° | 40.5° |
| C1' | O4' | C4' | C5' | 161.2° | 159.3° |
| O4' | C1' | C2' | H2 | 117.6° | 94.8° |
| C1' | O4' | C4' | H4 | 78.7° | 78.4° |
| O3' | C3' | C4' | H7 | 123.5° | 122.7° |
| O3' | C3' | C4' | O4' | 156.0° | 142.6° |
| O3' | C3' | C4' | C5' | 84.0° | 98.6° |
| O3' | C3' | C2' | H2 | 101.6° | 122.6° |
| O3' | C3' | C4' | H4 | 38.8° | 23.7° |
| N3 | C4 | O4 | C5 | 177.2° | 179.9° |
| N3 | C4 | C5 | C6 | 2.1° | 0.0° |
| N3 | C4 | C5 | H10 | 177.9° | 180.0° |
| N1 | C6 | C5 | C4 | 0.5° | 0.0° |
| N1 | C6 | C5 | H9 | 180.0° | 180.0° |
| C6 | N1 | C1' | H3 | 178.5° | 7.3° |
| N1 | C6 | C5 | H10 | 179.5° | 180.0° |
| C3' | C4' | O4' | C5' | 123.5° | 118.8° |
| C3' | C4' | O4' | H4 | 116.4° | 119.0° |
| C3' | C4' | C5' | H4 | 122.7° | 122.4° |
| C3' | C4' | C5' | O5' | 56.3° | 178.2° |
| C4' | C3' | C2' | H2 | 139.3° | 118.7° |
| C3' | C4' | C5' | H5 | 176.0° | 58.2° |
| C3' | C4' | C5' | H6 | 63.4° | 61.8° |
| C4' | C3' | O3' | H8 | 65.7° | 176.1° |
| O4' | C4' | C5' | H4 | 120.6° | 122.3° |
| O4' | C4' | C5' | O5' | 60.4° | 66.5° |
| C4' | O4' | C1' | H3 | 93.9° | 78.4° |
| O4' | C4' | C5' | H5 | 59.3° | 173.5° |
| O4' | C4' | C5' | H6 | 179.9° | 53.5° |
| O4' | C4' | C3' | H7 | 80.5° | 94.6° |
| C4' | C5' | O5' | H5 | 119.7° | 120.0° |
| C4' | C5' | O5' | H6 | 119.7° | 120.1° |
| C4' | C5' | O5' | S | 125.6° | 180.0° |
| C4' | C5' | H5 | H6 | 120.8° | 120.0° |
| C5' | C4' | C3' | H7 | 39.5° | 24.1° |
| O4 | C4 | C5 | C6 | 175.2° | 180.0° |
| O4 | C4 | C5 | H10 | 4.8° | 0.0° |
| O4 | C4 | N3 | H11 | 3.8° | 0.0° |
| C4 | C5 | C6 | H10 | 180.0° | 180.0° |
| C4 | C5 | C6 | H9 | 179.5° | 180.0° |
| C5 | C4 | N3 | H11 | 178.7° | 179.9° |
| C5' | O5' | S | O1S | 64.7° | 171.5° |
| C5' | O5' | S | N3S | 51.6° | 75.0° |
| C5' | O5' | S | O2S | 164.9° | 38.6° |
| O5' | C5' | C4' | H4 | 179.0° | 55.8° |
| O5' | C5' | H5 | H6 | 120.8° | 120.0° |
| OG | CB | CA | H13 | 120.0° | 120.0° |
| OG | CB | CA | H14 | 120.1° | 119.9° |
| OG | CB | CA | C | 59.0° | 175.0° |
| OG | CB | CA | N | 58.0° | 65.1° |
| OG | CB | CA | H12 | 178.8° | 55.0° |
| OG | CB | H13 | H14 | 119.9° | 120.0° |
| O5' | S | O1S | N3S | 115.9° | 114.1° |
| O5' | S | O1S | O2S | 120.5° | 123.0° |
| O5' | S | N3S | O2S | 111.5° | 113.6° |
| O5' | S | N3S | C | 41.1° | 65.0° |
| S | O5' | C5' | H5 | 114.6° | 60.0° |
| S | O5' | C5' | H6 | 5.9° | 60.0° |
| O5' | S | N3S | H18 | 138.9° | 115.0° |
| O1S | S | N3S | O2S | 131.9° | 132.9° |
| O1S | S | N3S | C | 157.8° | 48.6° |
| O1S | S | N3S | H18 | 22.2° | 131.5° |
| CB | CA | C | N3S | 70.2° | 80.0° |
| CB | CA | C | N | 122.3° | 120.0° |
| CB | CA | C | H12 | 119.8° | 120.0° |
| CB | CA | C | O | 107.2° | 100.0° |
| CB | CA | N | H12 | 122.8° | 120.1° |
| CA | CB | H13 | H14 | 119.8° | 120.0° |
| CB | CA | N | H15 | 180.0° | 59.9° |
| CB | CA | N | H16 | 60.0° | 64.0° |
| CA | CB | OG | H19 | 180.0° | 180.0° |
| S | N3S | C | H18 | 180.0° | 180.0° |
| S | N3S | C | CA | 163.3° | 180.0° |
| S | N3S | C | O | 14.3° | 0.0° |
| O2S | S | N3S | C | 70.4° | 178.5° |
| O2S | S | N3S | H18 | 109.6° | 1.4° |
| N3S | C | CA | O | 177.4° | 180.0° |
| N3S | C | CA | N | 167.5° | 160.0° |
| N3S | C | CA | H12 | 49.6° | 40.0° |
| C | CA | N | H12 | 117.4° | 120.0° |
| C | CA | CB | H13 | 179.0° | 65.0° |
| C | CA | CB | H14 | 61.1° | 55.0° |
| C | CA | N | H15 | 60.2° | 60.0° |
| C | CA | N | H16 | 59.8° | 176.1° |
| CA | C | N3S | H18 | 16.7° | 0.0° |
| O | C | CA | N | 15.0° | 20.0° |
| O | C | CA | H12 | 133.0° | 140.0° |
| O | C | N3S | H18 | 165.7° | 180.0° |
| N | CA | CB | H13 | 62.0° | 54.9° |
| N | CA | CB | H14 | 178.1° | 175.0° |
| CA | N | H15 | H16 | 120.0° | 124.0° |
| H1 | O2' | C2' | H2 | 57.1° | 57.4° |
| H2 | C2' | C1' | H3 | 123.9° | 146.2° |
| H2 | C2' | C3' | H7 | 22.4° | 0.0° |
| H4 | C4' | C5' | H5 | 61.3° | 64.2° |
| H4 | C4' | C5' | H6 | 59.3° | 175.8° |
| H4 | C4' | C3' | H7 | 162.3° | 146.5° |
| H7 | C3' | O3' | H8 | 56.9° | 61.2° |
| H9 | C6 | C5 | H10 | 0.5° | 0.0° |
| H12 | CA | CB | H13 | 61.2° | 175.0° |
| H12 | CA | CB | H14 | 58.7° | 64.9° |
| H12 | CA | N | H15 | 57.2° | 180.0° |
| H12 | CA | N | H16 | 177.2° | 56.1° |
| H13 | CB | OG | H19 | 60.0° | 60.0° |
| H14 | CB | OG | H19 | 59.9° | 60.0° |
