S2M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C4 | doub | 1.23Å | 1.21Å | |
| C4 | C5 | sing | 1.49Å | 1.35Å | |
| C4 | N3 | sing | 1.39Å | 1.33Å | |
| C5 | C6 | doub | 1.34Å | 1.27Å | |
| C5 | C5M | sing | 1.50Å | 1.49Å | |
| C6 | N1 | sing | 1.40Å | 1.30Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C5M | H71 | sing | 1.09Å | 1.12Å | |
| C5M | H72 | sing | 1.09Å | 1.12Å | |
| C5M | H73 | sing | 1.09Å | 1.11Å | |
| N3 | C2 | sing | 1.39Å | 1.32Å | |
| N3 | H3 | sing | 1.02Å | 1.02Å | |
| S2 | C2 | doub | 1.68Å | 1.66Å | |
| C2 | N1 | sing | 1.42Å | 1.40Å | |
| C5' | O5' | sing | 1.42Å | 1.42Å | |
| C5' | C4' | sing | 1.52Å | 1.53Å | |
| C5' | H5' | sing | 1.09Å | 1.12Å | |
| C5' | H5'' | sing | 1.09Å | 1.12Å | |
| O5' | P | sing | 1.62Å | 1.61Å | |
| P | OP2 | sing | 1.62Å | 1.50Å | |
| P | OP1 | doub | 1.50Å | 1.50Å | |
| P | OP3 | sing | 1.62Å | 23.55Å | |
| OP2 | HOP2 | sing | 0.98Å | 0.95Å | |
| C4' | O4' | sing | 1.44Å | 1.44Å | |
| C4' | C3' | sing | 1.52Å | 1.53Å | |
| C4' | H4' | sing | 1.09Å | 1.12Å | |
| O4' | C1' | sing | 1.44Å | 1.44Å | |
| C1' | N1 | sing | 1.43Å | 1.46Å | |
| C1' | C2' | sing | 1.52Å | 1.53Å | |
| C1' | H1' | sing | 1.09Å | 1.11Å | |
| C2' | C3' | sing | 1.51Å | 1.52Å | |
| C2' | O2' | sing | 1.41Å | 1.42Å | |
| C2' | H2' | sing | 1.10Å | 1.11Å | |
| C3' | O3' | sing | 1.43Å | 1.42Å | |
| C3' | H3' | sing | 1.09Å | 1.11Å | |
| O3' | HO3' | sing | 0.97Å | 0.95Å | |
| O2' | CA' | sing | 1.42Å | 1.44Å | |
| CA' | CB' | sing | 1.52Å | 1.33Å | |
| CA' | HA'1 | sing | 1.09Å | 1.11Å | |
| CA' | HA'2 | sing | 1.09Å | 1.12Å | |
| CB' | OC' | sing | 1.42Å | 1.45Å | |
| CB' | HB'1 | sing | 1.09Å | 1.12Å | |
| CB' | HB'2 | sing | 1.09Å | 1.12Å | |
| OC' | CD' | sing | 1.42Å | 1.43Å | |
| CD' | HD'1 | sing | 1.09Å | 1.12Å | |
| CD' | HD'2 | sing | 1.09Å | 1.11Å | |
| CD' | HD'3 | sing | 1.09Å | 1.12Å | |
| OP3 | HOP3 | sing | 0.98Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C4 | C5 | 123.7° | 121.6° |
| O4 | C4 | N3 | 118.1° | 123.7° |
| C5 | C4 | N3 | 118.2° | 114.7° |
| C4 | C5 | C6 | 120.9° | 118.5° |
| C4 | C5 | C5M | 118.9° | 118.0° |
| C4 | N3 | C2 | 124.5° | 126.9° |
| C4 | N3 | H3 | 118.2° | 116.6° |
| C6 | C5 | C5M | 120.3° | 123.5° |
| C5 | C6 | N1 | 119.7° | 125.2° |
| C5 | C6 | H6 | 119.1° | 120.0° |
| C5 | C5M | H71 | 118.8° | 109.7° |
| C5 | C5M | H72 | 108.8° | 109.8° |
| C5 | C5M | H73 | 108.8° | 109.7° |
| N1 | C6 | H6 | 121.2° | 114.7° |
| C6 | N1 | C2 | 124.1° | 118.4° |
| C6 | N1 | C1' | 119.3° | 118.0° |
| H71 | C5M | H72 | 108.8° | 109.3° |
| H71 | C5M | H73 | 108.8° | 109.4° |
| H72 | C5M | H73 | 101.3° | 108.9° |
| C2 | N3 | H3 | 117.2° | 116.6° |
| N3 | C2 | S2 | 122.8° | 118.2° |
| N3 | C2 | N1 | 112.5° | 116.3° |
| S2 | C2 | N1 | 124.7° | 125.5° |
| C2 | N1 | C1' | 116.3° | 123.5° |
| O5' | C5' | C4' | 110.2° | 108.6° |
| O5' | C5' | H5' | 112.0° | 109.2° |
| O5' | C5' | H5'' | 112.0° | 109.3° |
| C5' | O5' | P | 117.8° | 118.5° |
| C4' | C5' | H5' | 111.9° | 110.1° |
| C4' | C5' | H5'' | 111.9° | 110.1° |
| C5' | C4' | O4' | 108.2° | 108.2° |
| C5' | C4' | C3' | 114.8° | 113.3° |
| C5' | C4' | H4' | 106.0° | 109.3° |
| H5' | C5' | H5'' | 98.4° | 109.6° |
| O5' | P | OP2 | 110.2° | 103.8° |
| O5' | P | OP1 | 107.6° | 115.0° |
| O5' | P | OP3 | 35.5° | 102.9° |
| OP2 | P | OP1 | 116.0° | 115.3° |
| OP2 | P | OP3 | 121.1° | 103.3° |
| P | OP2 | HOP2 | 110.2° | 119.0° |
| OP1 | P | OP3 | 72.9° | 114.9° |
| P | OP3 | HOP3 | 35.4° | 119.0° |
| O4' | C4' | C3' | 107.3° | 105.9° |
| O4' | C4' | H4' | 113.8° | 107.7° |
| C4' | O4' | C1' | 108.9° | 109.2° |
| C3' | C4' | H4' | 106.9° | 112.2° |
| C4' | C3' | C2' | 101.4° | 102.1° |
| C4' | C3' | O3' | 111.2° | 107.9° |
| C4' | C3' | H3' | 114.6° | 114.5° |
| O4' | C1' | N1 | 112.1° | 109.0° |
| O4' | C1' | C2' | 107.4° | 106.5° |
| O4' | C1' | H1' | 106.9° | 108.9° |
| N1 | C1' | C2' | 101.9° | 112.5° |
| N1 | C1' | H1' | 112.1° | 107.3° |
| C2' | C1' | H1' | 116.4° | 112.6° |
| C1' | C2' | C3' | 104.2° | 102.0° |
| C1' | C2' | O2' | 111.1° | 112.6° |
| C1' | C2' | H2' | 111.5° | 111.1° |
| C3' | C2' | O2' | 108.1° | 112.3° |
| C3' | C2' | H2' | 114.3° | 110.1° |
| C2' | C3' | O3' | 112.5° | 110.3° |
| C2' | C3' | H3' | 113.5° | 114.0° |
| O2' | C2' | H2' | 107.7° | 108.6° |
| C2' | O2' | CA' | 121.5° | 111.9° |
| O3' | C3' | H3' | 104.0° | 107.8° |
| C3' | O3' | HO3' | 111.2° | 106.4° |
| O2' | CA' | CB' | 119.9° | 109.0° |
| O2' | CA' | HA'1 | 108.5° | 108.1° |
| O2' | CA' | HA'2 | 108.5° | 108.2° |
| CB' | CA' | HA'1 | 108.5° | 111.2° |
| CB' | CA' | HA'2 | 108.5° | 110.5° |
| CA' | CB' | OC' | 120.7° | 109.0° |
| CA' | CB' | HB'1 | 108.2° | 111.1° |
| CA' | CB' | HB'2 | 108.2° | 110.5° |
| HA'1 | CA' | HA'2 | 101.5° | 109.7° |
| OC' | CB' | HB'1 | 108.2° | 108.2° |
| OC' | CB' | HB'2 | 108.2° | 108.3° |
| CB' | OC' | CD' | 122.6° | 111.5° |
| HB'1 | CB' | HB'2 | 101.7° | 109.7° |
| OC' | CD' | HD'1 | 122.5° | 109.5° |
| OC' | CD' | HD'2 | 107.5° | 109.5° |
| OC' | CD' | HD'3 | 107.5° | 108.9° |
| HD'1 | CD' | HD'2 | 107.6° | 110.1° |
| HD'1 | CD' | HD'3 | 107.6° | 109.4° |
| HD'2 | CD' | HD'3 | 102.3° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C4 | C5 | N3 | 180.0° | 179.7° |
| O4 | C4 | C5 | C6 | 179.6° | 179.4° |
| O4 | C4 | C5 | C5M | 0.3° | 0.7° |
| O4 | C4 | N3 | C2 | 180.0° | 179.6° |
| O4 | C4 | N3 | H3 | 0.0° | 0.5° |
| C4 | C5 | C6 | C5M | 179.9° | 179.9° |
| C4 | C5 | C6 | N1 | 2.3° | 0.2° |
| C4 | C5 | C6 | H6 | 177.7° | 179.9° |
| C4 | C5 | C5M | H71 | 180.0° | 120.0° |
| C4 | C5 | C5M | H72 | 54.8° | 119.8° |
| C4 | C5 | C5M | H73 | 54.7° | 0.2° |
| C5 | C4 | N3 | C2 | 0.1° | 0.7° |
| C5 | C4 | N3 | H3 | 180.0° | 179.2° |
| N3 | C4 | C5 | C6 | 0.4° | 0.9° |
| N3 | C4 | C5 | C5M | 179.7° | 179.0° |
| C4 | N3 | C2 | H3 | 180.0° | 179.9° |
| C4 | N3 | C2 | S2 | 178.8° | 178.9° |
| C4 | N3 | C2 | N1 | 1.2° | 0.6° |
| C5 | C6 | N1 | H6 | 180.0° | 180.0° |
| C6 | C5 | C5M | H71 | 0.1° | 60.1° |
| C6 | C5 | C5M | H72 | 125.1° | 60.1° |
| C6 | C5 | C5M | H73 | 125.4° | 179.7° |
| C5 | C6 | N1 | C2 | 3.9° | 1.5° |
| C5 | C6 | N1 | C1' | 177.7° | 179.6° |
| C5M | C5 | C6 | N1 | 177.8° | 179.9° |
| C5M | C5 | C6 | H6 | 2.2° | 0.1° |
| C5 | C5M | H71 | H72 | 125.2° | 120.4° |
| C5 | C5M | H71 | H73 | 125.2° | 120.4° |
| C5 | C5M | H72 | H73 | 114.5° | 120.1° |
| C6 | N1 | C2 | N3 | 3.2° | 1.7° |
| C6 | N1 | C2 | S2 | 176.8° | 177.8° |
| C6 | N1 | C2 | C1' | 174.0° | 177.9° |
| C6 | N1 | C1' | O4' | 28.0° | 32.2° |
| C6 | N1 | C1' | C2' | 86.6° | 85.6° |
| C6 | N1 | C1' | H1' | 148.3° | 150.0° |
| H6 | C6 | N1 | C2 | 176.1° | 178.5° |
| H6 | C6 | N1 | C1' | 2.2° | 0.4° |
| H71 | C5M | H72 | H73 | 114.6° | 119.5° |
| N3 | C2 | S2 | N1 | 179.9° | 179.5° |
| N3 | C2 | N1 | C1' | 177.3° | 179.6° |
| H3 | N3 | C2 | S2 | 1.2° | 1.0° |
| H3 | N3 | C2 | N1 | 178.8° | 179.5° |
| S2 | C2 | N1 | C1' | 2.8° | 0.1° |
| C2 | N1 | C1' | O4' | 157.7° | 145.7° |
| C2 | N1 | C1' | C2' | 87.8° | 96.4° |
| C2 | N1 | C1' | H1' | 37.4° | 28.0° |
| O5' | C5' | C4' | H5' | 125.3° | 119.5° |
| O5' | C5' | C4' | H5'' | 125.3° | 119.6° |
| O5' | C5' | H5' | H5'' | 117.9° | 119.6° |
| C5' | O5' | P | OP2 | 175.6° | 53.2° |
| C5' | O5' | P | OP1 | 57.0° | 179.9° |
| C5' | O5' | P | OP3 | 68.9° | 54.2° |
| O5' | C5' | C4' | O4' | 71.4° | 62.4° |
| O5' | C5' | C4' | C3' | 48.4° | 179.5° |
| O5' | C5' | C4' | H4' | 166.2° | 54.6° |
| C4' | C5' | H5' | H5'' | 117.8° | 121.2° |
| C4' | C5' | O5' | P | 173.7° | 180.0° |
| C5' | C4' | O4' | C3' | 124.4° | 121.7° |
| C5' | C4' | O4' | H4' | 117.5° | 118.1° |
| C5' | C4' | C3' | H4' | 117.3° | 124.4° |
| C5' | C4' | O4' | C1' | 142.9° | 109.0° |
| C5' | C4' | C3' | C2' | 151.4° | 86.9° |
| C5' | C4' | C3' | O3' | 88.8° | 156.8° |
| C5' | C4' | C3' | H3' | 28.8° | 36.8° |
| H5' | C5' | O5' | P | 48.4° | 59.9° |
| H5' | C5' | C4' | O4' | 163.3° | 57.1° |
| H5' | C5' | C4' | C3' | 76.9° | 60.0° |
| H5' | C5' | C4' | H4' | 40.9° | 174.1° |
| H5'' | C5' | O5' | P | 61.1° | 59.9° |
| H5'' | C5' | C4' | O4' | 53.9° | 178.0° |
| H5'' | C5' | C4' | C3' | 173.7° | 60.9° |
| H5'' | C5' | C4' | H4' | 68.5° | 65.0° |
| O5' | P | OP2 | OP1 | 122.6° | 126.6° |
| O5' | P | OP2 | OP3 | 37.7° | 107.1° |
| O5' | P | OP1 | OP3 | 7.2° | 119.3° |
| O5' | P | OP2 | HOP2 | 180.0° | 175.4° |
| O5' | P | OP3 | HOP3 | 179.9° | 173.8° |
| OP2 | P | OP1 | OP3 | 116.8° | 120.0° |
| OP2 | P | OP3 | HOP3 | 98.8° | 78.5° |
| OP1 | P | OP2 | HOP2 | 57.4° | 48.7° |
| OP1 | P | OP3 | HOP3 | 11.7° | 48.0° |
| OP3 | P | OP2 | HOP2 | 142.3° | 77.5° |
| O4' | C4' | C3' | H4' | 122.4° | 117.2° |
| C4' | O4' | C1' | N1 | 109.0° | 132.9° |
| C4' | O4' | C1' | C2' | 2.2° | 11.3° |
| C4' | O4' | C1' | H1' | 127.8° | 110.3° |
| O4' | C4' | C3' | C2' | 31.1° | 31.5° |
| O4' | C4' | C3' | O3' | 150.9° | 84.7° |
| O4' | C4' | C3' | H3' | 91.5° | 155.2° |
| C3' | C4' | O4' | C1' | 18.4° | 12.8° |
| C4' | C3' | C2' | C1' | 31.2° | 37.1° |
| C4' | C3' | C2' | O3' | 118.9° | 114.5° |
| C4' | C3' | C2' | H3' | 123.4° | 124.0° |
| C4' | C3' | C2' | O2' | 87.1° | 158.0° |
| C4' | C3' | C2' | H2' | 153.1° | 80.9° |
| C4' | C3' | O3' | H3' | 123.9° | 124.2° |
| C4' | C3' | O3' | HO3' | 180.0° | 15.2° |
| H4' | C4' | O4' | C1' | 99.6° | 133.0° |
| H4' | C4' | C3' | C2' | 91.3° | 148.7° |
| H4' | C4' | C3' | O3' | 28.4° | 32.5° |
| H4' | C4' | C3' | H3' | 146.0° | 87.6° |
| O4' | C1' | N1 | C2' | 114.6° | 117.9° |
| O4' | C1' | N1 | H1' | 120.3° | 117.7° |
| O4' | C1' | C2' | H1' | 119.8° | 119.3° |
| O4' | C1' | C2' | C3' | 21.9° | 30.7° |
| O4' | C1' | C2' | O2' | 94.3° | 151.3° |
| O4' | C1' | C2' | H2' | 145.6° | 86.6° |
| N1 | C1' | C2' | H1' | 122.3° | 121.4° |
| N1 | C1' | C2' | C3' | 96.1° | 150.0° |
| N1 | C1' | C2' | O2' | 147.7° | 89.4° |
| N1 | C1' | C2' | H2' | 27.6° | 32.7° |
| C1' | C2' | C3' | O2' | 118.3° | 120.8° |
| C1' | C2' | C3' | H2' | 121.9° | 118.0° |
| C1' | C2' | O2' | H2' | 122.3° | 123.5° |
| C1' | C2' | C3' | O3' | 150.1° | 77.4° |
| C1' | C2' | C3' | H3' | 92.2° | 161.1° |
| C1' | C2' | O2' | CA' | 66.1° | 174.5° |
| H1' | C1' | C2' | C3' | 141.6° | 88.5° |
| H1' | C1' | C2' | O2' | 25.4° | 32.1° |
| H1' | C1' | C2' | H2' | 94.6° | 154.2° |
| C3' | C2' | O2' | H2' | 123.9° | 122.0° |
| C2' | C3' | O3' | H3' | 123.2° | 125.1° |
| C2' | C3' | O3' | HO3' | 67.1° | 95.6° |
| C3' | C2' | O2' | CA' | 179.9° | 60.0° |
| O2' | C2' | C3' | O3' | 31.8° | 43.5° |
| O2' | C2' | C3' | H3' | 149.5° | 78.0° |
| C2' | O2' | CA' | CB' | 117.3° | 179.0° |
| C2' | O2' | CA' | HA'1 | 8.0° | 60.0° |
| C2' | O2' | CA' | HA'2 | 117.5° | 58.8° |
| H2' | C2' | C3' | O3' | 88.1° | 164.6° |
| H2' | C2' | C3' | H3' | 29.6° | 43.1° |
| H2' | C2' | O2' | CA' | 56.2° | 62.0° |
| H3' | C3' | O3' | HO3' | 56.1° | 139.4° |
| O2' | CA' | CB' | HA'1 | 125.3° | 119.1° |
| O2' | CA' | CB' | HA'2 | 125.2° | 118.8° |
| O2' | CA' | HA'1 | HA'2 | 114.1° | 117.8° |
| O2' | CA' | CB' | OC' | 93.0° | 60.8° |
| O2' | CA' | CB' | HB'1 | 141.8° | 180.0° |
| O2' | CA' | CB' | HB'2 | 32.4° | 58.0° |
| CB' | CA' | HA'1 | HA'2 | 114.1° | 122.5° |
| CA' | CB' | OC' | HB'1 | 125.3° | 121.0° |
| CA' | CB' | OC' | HB'2 | 125.3° | 120.2° |
| CA' | CB' | HB'1 | HB'2 | 113.8° | 122.4° |
| CA' | CB' | OC' | CD' | 50.0° | 179.0° |
| HA'1 | CA' | CB' | OC' | 32.3° | 180.0° |
| HA'1 | CA' | CB' | HB'1 | 93.0° | 60.8° |
| HA'1 | CA' | CB' | HB'2 | 157.6° | 61.1° |
| HA'2 | CA' | CB' | OC' | 141.8° | 58.0° |
| HA'2 | CA' | CB' | HB'1 | 16.5° | 61.2° |
| HA'2 | CA' | CB' | HB'2 | 92.9° | 176.9° |
| OC' | CB' | HB'1 | HB'2 | 113.9° | 117.9° |
| CB' | OC' | CD' | HD'1 | 180.0° | 91.5° |
| CB' | OC' | CD' | HD'2 | 54.7° | 147.7° |
| CB' | OC' | CD' | HD'3 | 54.7° | 28.1° |
| HB'1 | CB' | OC' | CD' | 75.3° | 60.0° |
| HB'2 | CB' | OC' | CD' | 175.3° | 58.8° |
| OC' | CD' | HD'1 | HD'2 | 125.2° | 120.4° |
| OC' | CD' | HD'1 | HD'3 | 125.2° | 119.3° |
| OC' | CD' | HD'2 | HD'3 | 113.1° | 119.3° |
| HD'1 | CD' | HD'2 | HD'3 | 113.1° | 120.3° |
