SX0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CA | C | sing | 1.51Å | 1.53Å | |
| C | OXT | doub | 1.21Å | 1.25Å | |
| C | O | sing | 1.34Å | 1.24Å | |
| CA | N | sing | 1.47Å | 1.49Å | |
| N | HN | sing | 1.01Å | 1.00Å | |
| N | HNA | sing | 1.01Å | 1.00Å | |
| O | HO | sing | 0.97Å | 0.95Å | |
| BR | C7 | sing | 1.89Å | 1.92Å | |
| C6 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.33Å | Aromatic |
| C2 | N3 | doub | 1.31Å | 1.33Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | N3 | sing | 1.33Å | 1.33Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.38Å | Aromatic |
| C4 | N9 | sing | 1.37Å | 1.33Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | C5 | sing | 1.46Å | 1.38Å | Aromatic |
| N6 | C6 | sing | 1.38Å | 1.33Å | |
| N6 | HN6 | sing | 0.97Å | 1.00Å | |
| N6 | HN6A | sing | 0.97Å | 1.00Å | |
| C7 | C8 | doub | 1.34Å | 1.34Å | Aromatic |
| C8 | N9 | sing | 1.37Å | 1.33Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N9 | C1' | sing | 1.47Å | 1.50Å | |
| CB | CA | sing | 1.53Å | 1.55Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| CB | CG | sing | 1.53Å | 1.53Å | |
| CB | HB | sing | 1.09Å | 1.10Å | |
| CB | HBA | sing | 1.09Å | 1.10Å | |
| C5' | SD | sing | 1.81Å | 1.83Å | |
| SD | CG | sing | 1.81Å | 1.85Å | |
| CG | HG | sing | 1.09Å | 1.10Å | |
| CG | HGA | sing | 1.09Å | 1.10Å | |
| C2' | C1' | sing | 1.55Å | 1.53Å | |
| C1' | O4' | sing | 1.44Å | 1.43Å | |
| C1' | H1' | sing | 1.09Å | 1.10Å | |
| O2' | C2' | sing | 1.43Å | 1.39Å | |
| C2' | C3' | sing | 1.54Å | 1.55Å | |
| C2' | H2' | sing | 1.09Å | 1.10Å | |
| O2' | HO2' | sing | 0.97Å | 0.95Å | |
| O3' | C3' | sing | 1.43Å | 1.44Å | |
| C3' | C4' | sing | 1.55Å | 1.54Å | |
| C3' | H3' | sing | 1.09Å | 1.10Å | |
| O3' | HO3' | sing | 0.97Å | 0.95Å | |
| O4' | C4' | sing | 1.44Å | 1.47Å | |
| C4' | C5' | sing | 1.53Å | 1.51Å | |
| C4' | H4' | sing | 1.09Å | 1.10Å | |
| C5' | H5' | sing | 1.09Å | 1.10Å | |
| C5' | H5'A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CA | C | OXT | 118.0° | 120.0° |
| CA | C | O | 116.6° | 120.0° |
| C | CA | N | 108.1° | 109.4° |
| C | CA | CB | 109.8° | 109.5° |
| C | CA | HA | 110.6° | 109.5° |
| OXT | C | O | 125.4° | 120.0° |
| C | O | HO | 109.5° | 117.1° |
| CA | N | HN | 109.5° | 111.0° |
| CA | N | HNA | 109.4° | 111.0° |
| N | CA | CB | 110.9° | 109.5° |
| N | CA | HA | 109.5° | 109.5° |
| HN | N | HNA | 109.5° | 111.0° |
| BR | C7 | C5 | 126.3° | 126.6° |
| BR | C7 | C8 | 123.5° | 126.6° |
| C6 | N1 | C2 | 120.1° | 121.0° |
| N1 | C6 | C5 | 118.0° | 118.3° |
| N1 | C6 | N6 | 118.7° | 120.8° |
| N1 | C2 | N3 | 123.2° | 122.8° |
| N1 | C2 | H2 | 118.4° | 118.6° |
| N3 | C2 | H2 | 118.4° | 118.6° |
| C2 | N3 | C4 | 119.7° | 120.7° |
| N3 | C4 | C5 | 119.2° | 118.5° |
| N3 | C4 | N9 | 131.6° | 134.3° |
| C5 | C4 | N9 | 109.2° | 107.2° |
| C4 | C5 | C6 | 119.7° | 118.7° |
| C4 | C5 | C7 | 103.9° | 106.2° |
| C4 | N9 | C8 | 109.4° | 110.0° |
| C4 | N9 | C1' | 123.9° | 125.0° |
| C6 | C5 | C7 | 136.4° | 135.1° |
| C5 | C6 | N6 | 123.3° | 120.8° |
| C5 | C7 | C8 | 110.1° | 106.8° |
| C6 | N6 | HN6 | 109.5° | 120.0° |
| C6 | N6 | HN6A | 109.5° | 120.0° |
| HN6 | N6 | HN6A | 109.5° | 119.9° |
| C7 | C8 | N9 | 107.4° | 109.8° |
| C7 | C8 | H8 | 126.3° | 125.1° |
| N9 | C8 | H8 | 126.3° | 125.1° |
| C8 | N9 | C1' | 126.6° | 125.0° |
| N9 | C1' | C2' | 113.2° | 110.4° |
| N9 | C1' | O4' | 108.3° | 110.4° |
| N9 | C1' | H1' | 105.5° | 110.4° |
| CB | CA | HA | 107.9° | 109.5° |
| CA | CB | CG | 112.4° | 109.4° |
| CA | CB | HB | 108.5° | 109.5° |
| CA | CB | HBA | 108.5° | 109.5° |
| CG | CB | HB | 108.5° | 109.4° |
| CG | CB | HBA | 108.5° | 109.5° |
| CB | CG | SD | 113.7° | 109.5° |
| CB | CG | HG | 108.1° | 109.5° |
| CB | CG | HGA | 108.1° | 109.5° |
| HB | CB | HBA | 110.4° | 109.5° |
| C5' | SD | CG | 102.5° | 103.0° |
| SD | C5' | C4' | 111.8° | 109.5° |
| SD | C5' | H5' | 108.7° | 109.5° |
| SD | C5' | H5'A | 108.7° | 109.4° |
| SD | CG | HG | 108.1° | 109.5° |
| SD | CG | HGA | 108.1° | 109.4° |
| HG | CG | HGA | 110.8° | 109.4° |
| C2' | C1' | O4' | 101.6° | 104.7° |
| C2' | C1' | H1' | 111.9° | 110.5° |
| C1' | C2' | O2' | 104.1° | 110.5° |
| C1' | C2' | C3' | 101.6° | 104.1° |
| C1' | C2' | H2' | 117.7° | 110.5° |
| O4' | C1' | H1' | 116.5° | 110.4° |
| C1' | O4' | C4' | 104.5° | 105.3° |
| O2' | C2' | C3' | 110.0° | 110.5° |
| O2' | C2' | H2' | 110.3° | 110.6° |
| C2' | O2' | HO2' | 109.5° | 114.0° |
| C3' | C2' | H2' | 112.5° | 110.6° |
| C2' | C3' | O3' | 108.9° | 110.5° |
| C2' | C3' | C4' | 102.4° | 104.1° |
| C2' | C3' | H3' | 114.1° | 110.5° |
| O3' | C3' | C4' | 109.0° | 110.5° |
| O3' | C3' | H3' | 108.1° | 110.6° |
| C3' | O3' | HO3' | 109.5° | 114.0° |
| C4' | C3' | H3' | 114.1° | 110.5° |
| C3' | C4' | O4' | 106.5° | 104.8° |
| C3' | C4' | C5' | 114.8° | 110.4° |
| C3' | C4' | H4' | 106.2° | 110.4° |
| O4' | C4' | C5' | 103.2° | 110.4° |
| O4' | C4' | H4' | 117.2° | 110.5° |
| C5' | C4' | H4' | 109.2° | 110.3° |
| C4' | C5' | H5' | 108.7° | 109.5° |
| C4' | C5' | H5'A | 108.7° | 109.5° |
| H5' | C5' | H5'A | 110.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CA | C | OXT | O | 178.7° | 179.7° |
| C | CA | N | CB | 120.4° | 120.0° |
| C | CA | N | HA | 120.6° | 120.0° |
| C | CA | N | HN | 180.0° | 64.0° |
| C | CA | N | HNA | 60.0° | 60.0° |
| CA | C | O | HO | 178.7° | 179.7° |
| C | CA | CB | HA | 120.6° | 120.0° |
| C | CA | CB | CG | 60.3° | 175.0° |
| C | CA | CB | HB | 59.7° | 65.0° |
| C | CA | CB | HBA | 179.7° | 55.0° |
| OXT | C | CA | N | 155.5° | 20.0° |
| OXT | C | O | HO | 0.0° | 0.0° |
| OXT | C | CA | CB | 83.4° | 100.0° |
| OXT | C | CA | HA | 35.5° | 140.0° |
| O | C | CA | N | 25.7° | 159.7° |
| O | C | CA | CB | 95.4° | 80.3° |
| O | C | CA | HA | 145.6° | 39.7° |
| CA | N | HN | HNA | 120.0° | 124.0° |
| N | CA | CB | HA | 120.0° | 120.0° |
| N | CA | CB | CG | 59.1° | 65.0° |
| N | CA | CB | HB | 179.1° | 55.0° |
| N | CA | CB | HBA | 60.9° | 175.0° |
| HN | N | CA | CB | 59.6° | 176.0° |
| HN | N | CA | HA | 59.3° | 56.0° |
| HNA | N | CA | CB | 179.6° | 59.9° |
| HNA | N | CA | HA | 60.7° | 180.0° |
| BR | C7 | C5 | C4 | 178.7° | 180.0° |
| BR | C7 | C5 | C6 | 1.7° | 0.1° |
| BR | C7 | C5 | C8 | 178.7° | 179.9° |
| BR | C7 | C8 | N9 | 179.0° | 180.0° |
| BR | C7 | C8 | H8 | 1.0° | 0.1° |
| C6 | N1 | C2 | N3 | 0.0° | 0.0° |
| C6 | N1 | C2 | H2 | 180.0° | 180.0° |
| N1 | C6 | C5 | C4 | 0.7° | 0.0° |
| N1 | C6 | C5 | N6 | 179.5° | 179.9° |
| N1 | C6 | C5 | C7 | 179.7° | 180.0° |
| N1 | C6 | N6 | HN6 | 0.0° | 0.1° |
| N1 | C6 | N6 | HN6A | 120.0° | 180.0° |
| N1 | C2 | N3 | H2 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.7° | 0.0° |
| C2 | N1 | C6 | C5 | 0.7° | 0.0° |
| C2 | N1 | C6 | N6 | 179.8° | 180.0° |
| C2 | N3 | C4 | C5 | 0.7° | 0.1° |
| C2 | N3 | C4 | N9 | 179.9° | 180.0° |
| H2 | C2 | N3 | C4 | 179.3° | 179.9° |
| N3 | C4 | C5 | N9 | 179.4° | 180.0° |
| N3 | C4 | C5 | C6 | 0.1° | 0.1° |
| N3 | C4 | C5 | C7 | 179.8° | 180.0° |
| N3 | C4 | N9 | C8 | 179.9° | 179.9° |
| N3 | C4 | N9 | C1' | 1.8° | 0.0° |
| C4 | C5 | C6 | C7 | 179.6° | 179.9° |
| C4 | C5 | C6 | N6 | 179.8° | 180.0° |
| C4 | C5 | C7 | C8 | 0.0° | 0.1° |
| C5 | C4 | N9 | C8 | 0.6° | 0.0° |
| C5 | C4 | N9 | C1' | 178.9° | 179.9° |
| N9 | C4 | C5 | C6 | 179.3° | 180.0° |
| N9 | C4 | C5 | C7 | 0.4° | 0.0° |
| C4 | N9 | C8 | C7 | 0.5° | 0.1° |
| C4 | N9 | C8 | C1' | 178.3° | 179.9° |
| C4 | N9 | C8 | H8 | 179.5° | 179.9° |
| C4 | N9 | C1' | C2' | 134.0° | 88.2° |
| C4 | N9 | C1' | O4' | 114.1° | 156.5° |
| C4 | N9 | C1' | H1' | 11.4° | 34.2° |
| C5 | C6 | N6 | HN6 | 179.5° | 180.0° |
| C5 | C6 | N6 | HN6A | 59.5° | 0.1° |
| C6 | C5 | C7 | C8 | 179.6° | 180.0° |
| C7 | C5 | C6 | N6 | 0.2° | 0.1° |
| C5 | C7 | C8 | N9 | 0.3° | 0.1° |
| C5 | C7 | C8 | H8 | 179.7° | 180.0° |
| C6 | N6 | HN6 | HN6A | 120.0° | 179.9° |
| C7 | C8 | N9 | H8 | 180.0° | 179.9° |
| C7 | C8 | N9 | C1' | 178.8° | 180.0° |
| C8 | N9 | C1' | C2' | 47.9° | 91.9° |
| C8 | N9 | C1' | O4' | 63.9° | 23.4° |
| C8 | N9 | C1' | H1' | 170.6° | 145.7° |
| H8 | C8 | N9 | C1' | 1.2° | 0.1° |
| N9 | C1' | C2' | O4' | 115.9° | 118.8° |
| N9 | C1' | C2' | H1' | 119.1° | 122.3° |
| N9 | C1' | O4' | H1' | 118.7° | 122.3° |
| N9 | C1' | C2' | O2' | 84.6° | 98.6° |
| N9 | C1' | C2' | C3' | 161.2° | 142.8° |
| N9 | C1' | C2' | H2' | 37.9° | 24.1° |
| N9 | C1' | O4' | C4' | 167.0° | 159.3° |
| CA | CB | CG | HB | 120.0° | 120.0° |
| CA | CB | CG | HBA | 120.0° | 120.0° |
| CA | CB | HB | HBA | 118.8° | 120.1° |
| CA | CB | CG | SD | 179.2° | 180.0° |
| CA | CB | CG | HG | 59.2° | 60.0° |
| CA | CB | CG | HGA | 60.8° | 60.0° |
| HA | CA | CB | CG | 179.1° | 55.0° |
| HA | CA | CB | HB | 60.9° | 175.0° |
| HA | CA | CB | HBA | 59.1° | 65.0° |
| CG | CB | HB | HBA | 118.8° | 120.0° |
| CB | CG | SD | C5' | 107.8° | 180.0° |
| CB | CG | SD | HG | 120.0° | 120.0° |
| CB | CG | SD | HGA | 120.0° | 120.0° |
| CB | CG | HG | HGA | 118.3° | 120.0° |
| HB | CB | CG | SD | 60.8° | 60.0° |
| HB | CB | CG | HG | 179.2° | 180.0° |
| HB | CB | CG | HGA | 59.2° | 60.0° |
| HBA | CB | CG | SD | 59.2° | 60.0° |
| HBA | CB | CG | HG | 60.8° | 60.0° |
| HBA | CB | CG | HGA | 179.2° | 180.0° |
| C5' | SD | CG | HG | 12.2° | 60.0° |
| C5' | SD | CG | HGA | 132.2° | 60.0° |
| SD | C5' | C4' | C3' | 70.4° | 175.0° |
| SD | C5' | C4' | O4' | 174.1° | 69.7° |
| SD | C5' | C4' | H5' | 120.0° | 120.0° |
| SD | C5' | C4' | H5'A | 120.0° | 120.0° |
| SD | C5' | C4' | H4' | 48.7° | 52.7° |
| SD | C5' | H5' | H5'A | 119.0° | 120.0° |
| SD | CG | HG | HGA | 118.3° | 119.9° |
| CG | SD | C5' | C4' | 93.8° | 180.0° |
| CG | SD | C5' | H5' | 26.2° | 60.0° |
| CG | SD | C5' | H5'A | 146.2° | 60.0° |
| C2' | C1' | O4' | H1' | 121.8° | 119.0° |
| C1' | C2' | O2' | C3' | 108.2° | 114.7° |
| C1' | C2' | O2' | H2' | 127.2° | 122.6° |
| C1' | C2' | C3' | H2' | 126.8° | 118.7° |
| C1' | C2' | O2' | HO2' | 180.0° | 180.0° |
| C1' | C2' | C3' | O3' | 89.7° | 118.6° |
| C1' | C2' | C3' | C4' | 25.6° | 0.0° |
| C1' | C2' | C3' | H3' | 149.4° | 118.6° |
| C2' | C1' | O4' | C4' | 47.5° | 40.6° |
| O4' | C1' | C2' | O2' | 159.5° | 142.7° |
| O4' | C1' | C2' | C3' | 45.2° | 24.0° |
| O4' | C1' | C2' | H2' | 78.0° | 94.7° |
| C1' | O4' | C4' | C3' | 30.8° | 40.6° |
| C1' | O4' | C4' | C5' | 152.1° | 159.4° |
| C1' | O4' | C4' | H4' | 87.8° | 78.3° |
| H1' | C1' | C2' | O2' | 34.5° | 23.8° |
| H1' | C1' | C2' | C3' | 79.7° | 94.9° |
| H1' | C1' | C2' | H2' | 157.0° | 146.4° |
| H1' | C1' | O4' | C4' | 74.3° | 78.4° |
| O2' | C2' | C3' | H2' | 123.4° | 122.7° |
| O2' | C2' | C3' | O3' | 20.1° | 0.0° |
| O2' | C2' | C3' | C4' | 135.4° | 118.6° |
| O2' | C2' | C3' | H3' | 100.8° | 122.7° |
| C3' | C2' | O2' | HO2' | 71.8° | 65.4° |
| C2' | C3' | O3' | C4' | 111.0° | 114.6° |
| C2' | C3' | O3' | H3' | 124.5° | 122.7° |
| C2' | C3' | C4' | H3' | 123.8° | 118.6° |
| C2' | C3' | O3' | HO3' | 180.0° | 61.4° |
| C2' | C3' | C4' | O4' | 1.7° | 24.0° |
| C2' | C3' | C4' | C5' | 115.3° | 142.8° |
| C2' | C3' | C4' | H4' | 123.9° | 95.0° |
| H2' | C2' | O2' | HO2' | 52.8° | 57.4° |
| H2' | C2' | C3' | O3' | 143.5° | 122.7° |
| H2' | C2' | C3' | C4' | 101.1° | 118.6° |
| H2' | C2' | C3' | H3' | 22.6° | 0.0° |
| O3' | C3' | C4' | H3' | 120.9° | 122.7° |
| O3' | C3' | C4' | O4' | 117.0° | 142.6° |
| O3' | C3' | C4' | C5' | 129.4° | 98.6° |
| O3' | C3' | C4' | H4' | 8.6° | 23.6° |
| C4' | C3' | O3' | HO3' | 69.0° | 176.1° |
| C3' | C4' | O4' | C5' | 121.2° | 118.8° |
| C3' | C4' | O4' | H4' | 118.6° | 118.9° |
| C3' | C4' | C5' | H4' | 119.1° | 122.3° |
| C3' | C4' | C5' | H5' | 169.6° | 65.0° |
| C3' | C4' | C5' | H5'A | 49.6° | 55.0° |
| H3' | C3' | O3' | HO3' | 55.5° | 61.3° |
| H3' | C3' | C4' | O4' | 122.1° | 94.6° |
| H3' | C3' | C4' | C5' | 8.5° | 24.2° |
| H3' | C3' | C4' | H4' | 112.3° | 146.4° |
| O4' | C4' | C5' | H4' | 125.4° | 122.4° |
| O4' | C4' | C5' | H5' | 54.2° | 50.4° |
| O4' | C4' | C5' | H5'A | 65.8° | 170.4° |
| C4' | C5' | H5' | H5'A | 119.0° | 120.0° |
| H4' | C4' | C5' | H5' | 71.3° | 172.8° |
| H4' | C4' | C5' | H5'A | 168.7° | 67.2° |
