VAA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | CA | sing | 1.47Å | 1.50Å | |
| N | HN2 | sing | 1.01Å | 1.02Å | |
| N | H | sing | 1.01Å | 1.02Å | |
| CA | CB | sing | 1.53Å | 1.60Å | |
| CA | C | sing | 1.51Å | 1.51Å | |
| CA | HA | sing | 1.09Å | 1.12Å | |
| CB | CG1 | sing | 1.53Å | 1.58Å | |
| CB | CG2 | sing | 1.53Å | 1.47Å | |
| CB | HB | sing | 1.09Å | 1.12Å | |
| CG1 | HG11 | sing | 1.09Å | 1.12Å | |
| CG1 | HG12 | sing | 1.09Å | 1.11Å | |
| CG1 | HG13 | sing | 1.09Å | 1.12Å | |
| CG2 | HG21 | sing | 1.09Å | 1.12Å | |
| CG2 | HG22 | sing | 1.09Å | 1.11Å | |
| CG2 | HG23 | sing | 1.09Å | 1.11Å | |
| C | O | doub | 1.21Å | 1.26Å | |
| C | N3S | sing | 1.35Å | 1.38Å | |
| S | O1S | doub | 1.42Å | 1.51Å | |
| S | O2S | doub | 1.42Å | 1.45Å | |
| S | N3S | sing | 1.66Å | 1.73Å | |
| S | N5' | sing | 1.66Å | 1.69Å | |
| N3S | HNS3 | sing | 0.97Å | 1.02Å | |
| N5' | C5' | sing | 1.46Å | 1.33Å | |
| N5' | HN'5 | sing | 0.97Å | 1.02Å | |
| C5' | C4' | sing | 1.53Å | 1.42Å | |
| C5' | H5'1 | sing | 1.09Å | 1.12Å | |
| C5' | H5'2 | sing | 1.09Å | 1.11Å | |
| C4' | O4' | sing | 1.44Å | 1.42Å | |
| C4' | C3' | sing | 1.54Å | 1.48Å | |
| C4' | H4' | sing | 1.09Å | 1.11Å | |
| O4' | C1' | sing | 1.44Å | 1.48Å | |
| C1' | N9 | sing | 1.47Å | 1.45Å | |
| C1' | C2' | sing | 1.55Å | 1.54Å | |
| C1' | H1' | sing | 1.09Å | 1.12Å | |
| N9 | C4 | sing | 1.37Å | 1.43Å | Aromatic |
| N9 | C8 | sing | 1.36Å | 1.40Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.41Å | Aromatic |
| N3 | C2 | doub | 1.32Å | 1.36Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.36Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| N1 | C6 | doub | 1.33Å | 1.42Å | Aromatic |
| C6 | N6 | sing | 1.38Å | 1.36Å | |
| C6 | C5 | sing | 1.41Å | 1.44Å | Aromatic |
| N6 | H61 | sing | 0.97Å | 1.02Å | |
| N6 | H62 | sing | 0.97Å | 1.02Å | |
| C5 | N7 | sing | 1.35Å | 1.40Å | Aromatic |
| N7 | C8 | doub | 1.30Å | 1.28Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C2' | O2' | sing | 1.43Å | 1.45Å | |
| C2' | C3' | sing | 1.55Å | 1.47Å | |
| C2' | H2' | sing | 1.09Å | 1.12Å | |
| O2' | HO'2 | sing | 0.97Å | 0.95Å | |
| C3' | O3' | sing | 1.43Å | 1.45Å | |
| C3' | H3' | sing | 1.09Å | 1.12Å | |
| O3' | HT'3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA | N | HN2 | 110.3° | 106.7° |
| CA | N | H | 111.8° | 106.7° |
| N | CA | CB | 110.4° | 109.5° |
| N | CA | C | 112.6° | 109.5° |
| N | CA | HA | 105.8° | 109.5° |
| HN2 | N | H | 112.0° | 106.7° |
| CB | CA | C | 106.2° | 109.5° |
| CB | CA | HA | 112.1° | 109.4° |
| CA | CB | CG1 | 113.2° | 109.5° |
| CA | CB | CG2 | 109.7° | 109.4° |
| CA | CB | HB | 105.9° | 109.4° |
| C | CA | HA | 109.9° | 109.5° |
| CA | C | O | 118.9° | 119.9° |
| CA | C | N3S | 115.6° | 120.0° |
| CG1 | CB | CG2 | 107.0° | 109.5° |
| CG1 | CB | HB | 108.8° | 109.5° |
| CB | CG1 | HG11 | 113.2° | 109.4° |
| CB | CG1 | HG12 | 110.9° | 109.5° |
| CB | CG1 | HG13 | 110.8° | 109.5° |
| CG2 | CB | HB | 112.3° | 109.5° |
| CB | CG2 | HG21 | 109.7° | 109.5° |
| CB | CG2 | HG22 | 112.1° | 109.5° |
| CB | CG2 | HG23 | 112.1° | 109.5° |
| HG11 | CG1 | HG12 | 110.9° | 109.5° |
| HG11 | CG1 | HG13 | 110.8° | 109.4° |
| HG12 | CG1 | HG13 | 99.5° | 109.5° |
| HG21 | CG2 | HG22 | 112.1° | 109.4° |
| HG21 | CG2 | HG23 | 112.2° | 109.5° |
| HG22 | CG2 | HG23 | 98.4° | 109.4° |
| O | C | N3S | 125.5° | 120.1° |
| C | N3S | S | 119.2° | 120.0° |
| C | N3S | HNS3 | 109.5° | 120.0° |
| O1S | S | O2S | 112.2° | 125.4° |
| O1S | S | N3S | 110.4° | 105.7° |
| O1S | S | N5' | 101.7° | 105.8° |
| O2S | S | N3S | 113.0° | 105.7° |
| O2S | S | N5' | 106.8° | 105.8° |
| N3S | S | N5' | 112.1° | 107.4° |
| S | N3S | HNS3 | 131.3° | 120.0° |
| S | N5' | C5' | 107.8° | 120.0° |
| S | N5' | HN'5 | 112.9° | 120.0° |
| C5' | N5' | HN'5 | 112.8° | 120.0° |
| N5' | C5' | C4' | 109.3° | 109.5° |
| N5' | C5' | H5'1 | 112.3° | 109.5° |
| N5' | C5' | H5'2 | 112.3° | 109.4° |
| C4' | C5' | H5'1 | 112.2° | 109.5° |
| C4' | C5' | H5'2 | 112.3° | 109.4° |
| C5' | C4' | O4' | 106.9° | 109.9° |
| C5' | C4' | C3' | 113.0° | 109.9° |
| C5' | C4' | H4' | 108.1° | 109.9° |
| H5'1 | C5' | H5'2 | 98.1° | 109.5° |
| O4' | C4' | C3' | 107.1° | 107.4° |
| O4' | C4' | H4' | 113.9° | 109.9° |
| C4' | O4' | C1' | 108.1° | 107.0° |
| C3' | C4' | H4' | 107.9° | 109.9° |
| C4' | C3' | C2' | 104.9° | 104.0° |
| C4' | C3' | O3' | 107.0° | 110.8° |
| C4' | C3' | H3' | 115.3° | 110.5° |
| O4' | C1' | N9 | 111.1° | 110.6° |
| O4' | C1' | C2' | 106.0° | 103.5° |
| O4' | C1' | H1' | 112.8° | 110.7° |
| N9 | C1' | C2' | 114.9° | 110.7° |
| N9 | C1' | H1' | 103.4° | 110.6° |
| C1' | N9 | C4 | 122.2° | 126.2° |
| C1' | N9 | C8 | 134.4° | 126.3° |
| C2' | C1' | H1' | 108.8° | 110.6° |
| C1' | C2' | O2' | 108.5° | 110.9° |
| C1' | C2' | C3' | 102.8° | 102.1° |
| C1' | C2' | H2' | 116.5° | 110.9° |
| C4 | N9 | C8 | 103.4° | 107.5° |
| N9 | C4 | N3 | 127.2° | 135.0° |
| N9 | C4 | C5 | 104.9° | 106.0° |
| N9 | C8 | N7 | 116.7° | 110.0° |
| N9 | C8 | H8 | 125.5° | 125.0° |
| N3 | C4 | C5 | 127.9° | 119.0° |
| C4 | N3 | C2 | 112.0° | 120.7° |
| C4 | C5 | C6 | 114.6° | 118.2° |
| C4 | C5 | N7 | 110.9° | 107.1° |
| N3 | C2 | N1 | 127.2° | 122.4° |
| N3 | C2 | H2 | 116.4° | 118.8° |
| N1 | C2 | H2 | 116.5° | 118.8° |
| C2 | N1 | C6 | 119.3° | 121.3° |
| N1 | C6 | N6 | 119.0° | 120.8° |
| N1 | C6 | C5 | 119.1° | 118.4° |
| N6 | C6 | C5 | 121.9° | 120.7° |
| C6 | N6 | H61 | 119.0° | 119.9° |
| C6 | N6 | H62 | 108.8° | 120.1° |
| C6 | C5 | N7 | 134.6° | 134.7° |
| H61 | N6 | H62 | 108.8° | 120.0° |
| C5 | N7 | C8 | 104.2° | 109.4° |
| N7 | C8 | H8 | 117.8° | 125.0° |
| O2' | C2' | C3' | 115.4° | 110.9° |
| O2' | C2' | H2' | 104.3° | 110.8° |
| C2' | O2' | HO'2 | 108.5° | 106.8° |
| C3' | C2' | H2' | 109.8° | 111.0° |
| C2' | C3' | O3' | 113.2° | 110.5° |
| C2' | C3' | H3' | 109.3° | 110.5° |
| O3' | C3' | H3' | 107.3° | 110.5° |
| C3' | O3' | HT'3 | 106.9° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CA | N | HN2 | H | 125.2° | 113.8° |
| N | CA | CB | C | 122.3° | 120.1° |
| N | CA | CB | HA | 117.7° | 120.0° |
| N | CA | C | HA | 117.6° | 120.0° |
| N | CA | CB | CG1 | 60.9° | 60.0° |
| N | CA | CB | CG2 | 58.6° | 60.0° |
| N | CA | CB | HB | 180.0° | 180.0° |
| N | CA | C | O | 168.4° | 30.0° |
| N | CA | C | N3S | 11.0° | 150.0° |
| HN2 | N | CA | CB | 180.0° | 53.7° |
| HN2 | N | CA | C | 61.6° | 173.8° |
| HN2 | N | CA | HA | 58.5° | 66.2° |
| H | N | CA | CB | 54.7° | 60.0° |
| H | N | CA | C | 173.1° | 60.0° |
| H | N | CA | HA | 66.8° | 180.0° |
| CB | CA | C | HA | 121.5° | 119.9° |
| CA | CB | CG1 | CG2 | 121.0° | 120.0° |
| CA | CB | CG1 | HB | 117.5° | 120.0° |
| CA | CB | CG2 | HB | 117.5° | 120.0° |
| CA | CB | CG1 | HG11 | 180.0° | 179.9° |
| CA | CB | CG1 | HG12 | 54.7° | 60.0° |
| CA | CB | CG1 | HG13 | 54.8° | 60.0° |
| CA | CB | CG2 | HG21 | 180.0° | 60.0° |
| CA | CB | CG2 | HG22 | 54.8° | 60.0° |
| CA | CB | CG2 | HG23 | 54.7° | 180.0° |
| CB | CA | C | O | 47.6° | 90.1° |
| CB | CA | C | N3S | 131.9° | 90.0° |
| C | CA | CB | CG1 | 61.4° | 180.0° |
| C | CA | CB | CG2 | 179.2° | 60.1° |
| C | CA | CB | HB | 57.7° | 59.9° |
| CA | C | O | N3S | 179.4° | 180.0° |
| CA | C | N3S | S | 178.3° | 179.9° |
| CA | C | N3S | HNS3 | 1.7° | 0.0° |
| HA | CA | CB | CG1 | 178.5° | 60.0° |
| HA | CA | CB | CG2 | 59.1° | 180.0° |
| HA | CA | CB | HB | 62.4° | 60.0° |
| HA | CA | C | O | 73.9° | 150.0° |
| HA | CA | C | N3S | 106.6° | 29.9° |
| CG1 | CB | CG2 | HB | 119.3° | 120.1° |
| CB | CG1 | HG11 | HG12 | 125.3° | 120.0° |
| CB | CG1 | HG11 | HG13 | 125.2° | 120.0° |
| CB | CG1 | HG12 | HG13 | 116.7° | 120.0° |
| CG1 | CB | CG2 | HG21 | 56.9° | 60.0° |
| CG1 | CB | CG2 | HG22 | 178.0° | 180.0° |
| CG1 | CB | CG2 | HG23 | 68.5° | 60.0° |
| CG2 | CB | CG1 | HG11 | 59.0° | 60.0° |
| CG2 | CB | CG1 | HG12 | 66.3° | 180.0° |
| CG2 | CB | CG1 | HG13 | 175.8° | 60.0° |
| CB | CG2 | HG21 | HG22 | 125.2° | 120.0° |
| CB | CG2 | HG21 | HG23 | 125.3° | 120.1° |
| CB | CG2 | HG22 | HG23 | 118.1° | 120.0° |
| HB | CB | CG1 | HG11 | 62.5° | 60.1° |
| HB | CB | CG1 | HG12 | 172.2° | 60.0° |
| HB | CB | CG1 | HG13 | 62.7° | 180.0° |
| HB | CB | CG2 | HG21 | 62.4° | 179.9° |
| HB | CB | CG2 | HG22 | 62.7° | 59.9° |
| HB | CB | CG2 | HG23 | 172.3° | 60.1° |
| HG11 | CG1 | HG12 | HG13 | 116.7° | 120.0° |
| HG21 | CG2 | HG22 | HG23 | 118.1° | 120.0° |
| O | C | N3S | S | 1.1° | 0.0° |
| O | C | N3S | HNS3 | 178.9° | 179.9° |
| C | N3S | S | O1S | 177.9° | 172.6° |
| C | N3S | S | O2S | 51.3° | 52.6° |
| C | N3S | S | HNS3 | 180.0° | 179.9° |
| C | N3S | S | N5' | 69.5° | 60.0° |
| O1S | S | O2S | N3S | 125.6° | 123.1° |
| O1S | S | O2S | N5' | 110.7° | 123.2° |
| O1S | S | N3S | N5' | 112.7° | 112.6° |
| O1S | S | N3S | HNS3 | 2.1° | 7.3° |
| O1S | S | N5' | C5' | 163.3° | 52.6° |
| O1S | S | N5' | HN'5 | 38.1° | 127.4° |
| O2S | S | N3S | N5' | 120.7° | 112.6° |
| O2S | S | N3S | HNS3 | 128.8° | 127.4° |
| O2S | S | N5' | C5' | 45.5° | 172.6° |
| O2S | S | N5' | HN'5 | 79.7° | 7.4° |
| N3S | S | N5' | C5' | 78.8° | 60.0° |
| N3S | S | N5' | HN'5 | 156.0° | 120.0° |
| N5' | S | N3S | HNS3 | 110.5° | 120.0° |
| S | N5' | C5' | HN'5 | 125.3° | 180.0° |
| S | N5' | C5' | C4' | 174.3° | 180.0° |
| S | N5' | C5' | H5'1 | 60.5° | 60.0° |
| S | N5' | C5' | H5'2 | 49.0° | 60.0° |
| N5' | C5' | C4' | H5'1 | 125.3° | 120.0° |
| N5' | C5' | C4' | H5'2 | 125.3° | 120.0° |
| N5' | C5' | H5'1 | H5'2 | 118.2° | 120.0° |
| N5' | C5' | C4' | O4' | 67.2° | 61.7° |
| N5' | C5' | C4' | C3' | 175.3° | 179.7° |
| N5' | C5' | C4' | H4' | 55.9° | 59.3° |
| HN'5 | N5' | C5' | C4' | 60.5° | 0.1° |
| HN'5 | N5' | C5' | H5'1 | 64.8° | 120.0° |
| HN'5 | N5' | C5' | H5'2 | 174.2° | 120.0° |
| C4' | C5' | H5'1 | H5'2 | 118.2° | 120.0° |
| C5' | C4' | O4' | C3' | 121.4° | 119.5° |
| C5' | C4' | O4' | H4' | 119.4° | 121.0° |
| C5' | C4' | C3' | H4' | 119.5° | 121.0° |
| C5' | C4' | O4' | C1' | 103.3° | 145.9° |
| C5' | C4' | C3' | C2' | 85.2° | 121.4° |
| C5' | C4' | C3' | O3' | 154.3° | 119.9° |
| C5' | C4' | C3' | H3' | 35.0° | 2.8° |
| H5'1 | C5' | C4' | O4' | 58.1° | 58.3° |
| H5'1 | C5' | C4' | C3' | 59.5° | 59.7° |
| H5'1 | C5' | C4' | H4' | 178.8° | 179.3° |
| H5'2 | C5' | C4' | O4' | 167.5° | 178.3° |
| H5'2 | C5' | C4' | C3' | 50.0° | 60.3° |
| H5'2 | C5' | C4' | H4' | 69.4° | 60.7° |
| O4' | C4' | C3' | H4' | 123.0° | 119.5° |
| C4' | O4' | C1' | N9 | 127.7° | 158.7° |
| C4' | O4' | C1' | C2' | 2.3° | 40.1° |
| C4' | O4' | C1' | H1' | 116.6° | 78.4° |
| O4' | C4' | C3' | C2' | 32.2° | 1.9° |
| O4' | C4' | C3' | O3' | 88.3° | 120.6° |
| O4' | C4' | C3' | H3' | 152.5° | 116.6° |
| C3' | C4' | O4' | C1' | 18.1° | 26.4° |
| C4' | C3' | C2' | C1' | 32.1° | 21.0° |
| C4' | C3' | C2' | O2' | 150.0° | 139.2° |
| C4' | C3' | C2' | O3' | 116.3° | 118.9° |
| C4' | C3' | C2' | H3' | 124.2° | 118.5° |
| C4' | C3' | C2' | H2' | 92.6° | 97.2° |
| C4' | C3' | O3' | H3' | 124.3° | 122.7° |
| C4' | C3' | O3' | HT'3 | 180.0° | 176.2° |
| H4' | C4' | O4' | C1' | 137.4° | 93.1° |
| H4' | C4' | C3' | C2' | 155.3° | 117.6° |
| H4' | C4' | C3' | O3' | 34.8° | 1.1° |
| H4' | C4' | C3' | H3' | 84.5° | 123.8° |
| O4' | C1' | N9 | C2' | 120.3° | 114.2° |
| O4' | C1' | N9 | H1' | 121.3° | 122.9° |
| O4' | C1' | C2' | H1' | 121.5° | 118.6° |
| O4' | C1' | N9 | C4 | 138.2° | 151.7° |
| O4' | C1' | N9 | C8 | 41.4° | 28.5° |
| O4' | C1' | C2' | O2' | 144.2° | 155.3° |
| O4' | C1' | C2' | C3' | 21.5° | 37.1° |
| O4' | C1' | C2' | H2' | 98.6° | 81.1° |
| N9 | C1' | C2' | H1' | 115.4° | 122.9° |
| C1' | N9 | C4 | C8 | 179.7° | 179.8° |
| C1' | N9 | C4 | N3 | 0.3° | 0.7° |
| C1' | N9 | C4 | C5 | 179.8° | 179.8° |
| C1' | N9 | C8 | N7 | 179.8° | 179.9° |
| C1' | N9 | C8 | H8 | 0.3° | 0.0° |
| N9 | C1' | C2' | O2' | 92.7° | 86.2° |
| N9 | C1' | C2' | C3' | 144.6° | 155.7° |
| N9 | C1' | C2' | H2' | 24.5° | 37.4° |
| C2' | C1' | N9 | C4 | 101.5° | 94.1° |
| C2' | C1' | N9 | C8 | 78.9° | 85.6° |
| C1' | C2' | O2' | C3' | 114.7° | 112.7° |
| C1' | C2' | O2' | H2' | 124.8° | 123.7° |
| C1' | C2' | C3' | H2' | 124.7° | 118.2° |
| C1' | C2' | O2' | HO'2 | 180.0° | 180.0° |
| C1' | C2' | C3' | O3' | 84.1° | 97.9° |
| C1' | C2' | C3' | H3' | 156.3° | 139.5° |
| H1' | C1' | N9 | C4 | 16.9° | 28.8° |
| H1' | C1' | N9 | C8 | 162.7° | 151.4° |
| H1' | C1' | C2' | O2' | 22.7° | 36.7° |
| H1' | C1' | C2' | C3' | 100.0° | 81.4° |
| H1' | C1' | C2' | H2' | 139.9° | 160.3° |
| N9 | C4 | N3 | C5 | 179.9° | 179.0° |
| N9 | C4 | N3 | C2 | 180.0° | 179.6° |
| N9 | C4 | C5 | C6 | 180.0° | 179.8° |
| N9 | C4 | C5 | N7 | 0.1° | 0.3° |
| C4 | N9 | C8 | N7 | 0.1° | 0.2° |
| C4 | N9 | C8 | H8 | 180.0° | 179.8° |
| C8 | N9 | C4 | N3 | 180.0° | 179.5° |
| C8 | N9 | C4 | C5 | 0.1° | 0.4° |
| N9 | C8 | N7 | C5 | 0.0° | 0.0° |
| N9 | C8 | N7 | H8 | 179.9° | 179.9° |
| C4 | N3 | C2 | N1 | 0.1° | 0.3° |
| C4 | N3 | C2 | H2 | 180.0° | 179.7° |
| N3 | C4 | C5 | C6 | 0.1° | 0.6° |
| N3 | C4 | C5 | N7 | 180.0° | 179.6° |
| C5 | C4 | N3 | C2 | 0.1° | 0.6° |
| C4 | C5 | C6 | N1 | 0.0° | 0.3° |
| C4 | C5 | C6 | N6 | 180.0° | 179.7° |
| C4 | C5 | C6 | N7 | 179.9° | 179.7° |
| C4 | C5 | N7 | C8 | 0.0° | 0.2° |
| N3 | C2 | N1 | H2 | 179.9° | 180.0° |
| N3 | C2 | N1 | C6 | 0.0° | 0.0° |
| C2 | N1 | C6 | N6 | 180.0° | 180.0° |
| C2 | N1 | C6 | C5 | 0.0° | 0.0° |
| H2 | C2 | N1 | C6 | 180.0° | 180.0° |
| N1 | C6 | N6 | C5 | 180.0° | 180.0° |
| N1 | C6 | N6 | H61 | 180.0° | 0.0° |
| N1 | C6 | N6 | H62 | 54.7° | 179.9° |
| N1 | C6 | C5 | N7 | 179.9° | 180.0° |
| C6 | N6 | H61 | H62 | 125.4° | 179.9° |
| N6 | C6 | C5 | N7 | 0.1° | 0.0° |
| C5 | C6 | N6 | H61 | 0.0° | 180.0° |
| C5 | C6 | N6 | H62 | 125.4° | 0.1° |
| C6 | C5 | N7 | C8 | 179.9° | 180.0° |
| C5 | N7 | C8 | H8 | 180.0° | 180.0° |
| O2' | C2' | C3' | H2' | 117.4° | 123.6° |
| O2' | C2' | C3' | O3' | 33.7° | 20.2° |
| O2' | C2' | C3' | H3' | 85.8° | 102.3° |
| C3' | C2' | O2' | HO'2 | 65.3° | 67.3° |
| C2' | C3' | O3' | H3' | 120.7° | 122.5° |
| C2' | C3' | O3' | HT'3 | 65.0° | 61.4° |
| H2' | C2' | O2' | HO'2 | 55.1° | 56.4° |
| H2' | C2' | C3' | O3' | 151.2° | 143.8° |
| H2' | C2' | C3' | H3' | 31.6° | 21.3° |
| H3' | C3' | O3' | HT'3 | 55.7° | 61.1° |
