HSS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | sing | 1.41Å | 1.39Å | Aromatic |
| C4 | N9 | sing | 1.37Å | 1.33Å | Aromatic |
| C4 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| C5 | N7 | sing | 1.36Å | 1.33Å | Aromatic |
| C5 | C6 | doub | 1.41Å | 1.39Å | Aromatic |
| C6 | N6 | sing | 1.38Å | 1.33Å | |
| C6 | N1 | sing | 1.33Å | 1.34Å | Aromatic |
| C8 | N7 | doub | 1.30Å | 1.33Å | Aromatic |
| C8 | N9 | sing | 1.36Å | 1.33Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | C2 | doub | 1.32Å | 1.32Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.32Å | Aromatic |
| N11 | CE1 | sing | 1.35Å | 1.33Å | Aromatic |
| N11 | CG | sing | 1.37Å | 1.33Å | Aromatic |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| CE1 | N12 | doub | 1.31Å | 1.33Å | Aromatic |
| CE1 | HE1 | sing | 1.08Å | 1.08Å | |
| N12 | CD2 | sing | 1.34Å | 1.33Å | Aromatic |
| CD2 | CG | doub | 1.35Å | 1.33Å | Aromatic |
| CD2 | HD2 | sing | 1.08Å | 1.08Å | |
| CG | CB | sing | 1.51Å | 1.53Å | |
| CB | CA | sing | 1.53Å | 1.53Å | |
| CB | HB1 | sing | 1.09Å | 1.10Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CA | N | sing | 1.47Å | 1.47Å | |
| CA | C | sing | 1.51Å | 1.53Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| N | HN1 | sing | 1.01Å | 1.00Å | |
| N | HN2 | sing | 1.01Å | 1.00Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| C | N1S | sing | 1.35Å | 1.33Å | |
| N1S | S | sing | 1.66Å | 1.63Å | |
| N1S | HN1S | sing | 0.97Å | 1.00Å | |
| S | O2S | doub | 1.42Å | 1.50Å | |
| S | O5' | sing | 1.52Å | 1.43Å | |
| S | O3S | doub | 1.42Å | 1.50Å | |
| O5' | C5' | sing | 1.43Å | 1.43Å | |
| C5' | C4' | sing | 1.53Å | 1.53Å | |
| C5' | H5'1 | sing | 1.09Å | 1.10Å | |
| C5' | H5'2 | sing | 1.09Å | 1.10Å | |
| C4' | O4' | sing | 1.44Å | 1.44Å | |
| C4' | C3' | sing | 1.54Å | 1.53Å | |
| C4' | H4' | sing | 1.09Å | 1.10Å | |
| O4' | C1' | sing | 1.44Å | 1.44Å | |
| C3' | O3' | sing | 1.43Å | 1.43Å | |
| C3' | C2' | sing | 1.55Å | 1.53Å | |
| C3' | H3' | sing | 1.09Å | 1.10Å | |
| O3' | HO3' | sing | 0.97Å | 0.95Å | |
| C2' | C1' | sing | 1.55Å | 1.53Å | |
| C2' | O2' | sing | 1.43Å | 1.43Å | |
| C2' | H2' | sing | 1.09Å | 1.10Å | |
| O2' | HO2' | sing | 0.97Å | 0.95Å | |
| C1' | N9 | sing | 1.46Å | 1.48Å | |
| C1' | H1' | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N6 | HN61 | sing | 0.97Å | 1.00Å | |
| N6 | HN62 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | N9 | 107.1° | 106.0° |
| C5 | C4 | N3 | 119.5° | 119.1° |
| C4 | C5 | N7 | 107.2° | 107.1° |
| C4 | C5 | C6 | 118.4° | 118.2° |
| N9 | C4 | N3 | 133.3° | 134.9° |
| C4 | N9 | C8 | 108.3° | 107.4° |
| C4 | N9 | C1' | 125.7° | 126.3° |
| C4 | N3 | C2 | 120.4° | 120.6° |
| N7 | C5 | C6 | 134.3° | 134.7° |
| C5 | N7 | C8 | 108.1° | 109.4° |
| C5 | C6 | N6 | 120.9° | 120.8° |
| C5 | C6 | N1 | 118.8° | 118.5° |
| N6 | C6 | N1 | 120.3° | 120.8° |
| C6 | N6 | HN61 | 109.5° | 120.0° |
| C6 | N6 | HN62 | 109.5° | 120.0° |
| C6 | N1 | C2 | 121.2° | 121.2° |
| N7 | C8 | N9 | 109.4° | 110.0° |
| N7 | C8 | H8 | 125.3° | 125.0° |
| N9 | C8 | H8 | 125.3° | 125.0° |
| C8 | N9 | C1' | 125.9° | 126.3° |
| N1 | C2 | N3 | 121.7° | 122.5° |
| N1 | C2 | H2 | 119.2° | 118.8° |
| N3 | C2 | H2 | 119.1° | 118.8° |
| CE1 | N11 | CG | 108.0° | 107.2° |
| CE1 | N11 | HN11 | 126.0° | 126.4° |
| N11 | CE1 | N12 | 108.0° | 108.7° |
| N11 | CE1 | HE1 | 126.0° | 125.6° |
| CG | N11 | HN11 | 126.0° | 126.3° |
| N11 | CG | CD2 | 108.0° | 106.8° |
| N11 | CG | CB | 125.9° | 126.6° |
| N12 | CE1 | HE1 | 126.0° | 125.7° |
| CE1 | N12 | CD2 | 108.1° | 109.2° |
| N12 | CD2 | CG | 107.9° | 108.0° |
| N12 | CD2 | HD2 | 126.0° | 126.0° |
| CG | CD2 | HD2 | 126.0° | 126.0° |
| CD2 | CG | CB | 126.0° | 126.6° |
| CG | CB | CA | 111.2° | 109.5° |
| CG | CB | HB1 | 108.9° | 109.5° |
| CG | CB | HB2 | 108.5° | 109.5° |
| CA | CB | HB1 | 108.9° | 109.4° |
| CA | CB | HB2 | 108.5° | 109.4° |
| CB | CA | N | 108.8° | 109.5° |
| CB | CA | C | 108.8° | 109.5° |
| CB | CA | HA | 110.5° | 109.5° |
| HB1 | CB | HB2 | 110.9° | 109.5° |
| N | CA | C | 110.0° | 109.4° |
| N | CA | HA | 109.4° | 109.5° |
| CA | N | HN1 | 109.5° | 111.0° |
| CA | N | HN2 | 109.5° | 111.0° |
| C | CA | HA | 109.4° | 109.5° |
| CA | C | O | 119.3° | 120.0° |
| CA | C | N1S | 116.4° | 120.0° |
| HN1 | N | HN2 | 109.4° | 111.0° |
| O | C | N1S | 124.2° | 120.0° |
| C | N1S | S | 116.7° | 120.0° |
| C | N1S | HN1S | 121.7° | 120.1° |
| S | N1S | HN1S | 121.7° | 120.0° |
| N1S | S | O2S | 112.9° | 106.4° |
| N1S | S | O5' | 105.0° | 107.2° |
| N1S | S | O3S | 116.8° | 106.5° |
| O2S | S | O5' | 100.0° | 106.3° |
| O2S | S | O3S | 119.3° | 123.2° |
| O5' | S | O3S | 98.7° | 106.4° |
| S | O5' | C5' | 120.7° | 114.1° |
| O5' | C5' | C4' | 113.5° | 109.5° |
| O5' | C5' | H5'1 | 108.2° | 109.5° |
| O5' | C5' | H5'2 | 107.2° | 109.5° |
| C4' | C5' | H5'1 | 108.1° | 109.5° |
| C4' | C5' | H5'2 | 107.2° | 109.5° |
| C5' | C4' | O4' | 114.6° | 109.9° |
| C5' | C4' | C3' | 113.1° | 109.9° |
| C5' | C4' | H4' | 101.5° | 109.8° |
| H5'1 | C5' | H5'2 | 112.7° | 109.4° |
| O4' | C4' | C3' | 103.4° | 107.3° |
| O4' | C4' | H4' | 111.6° | 109.9° |
| C4' | O4' | C1' | 107.2° | 107.0° |
| C3' | C4' | H4' | 113.1° | 110.0° |
| C4' | C3' | O3' | 108.0° | 110.5° |
| C4' | C3' | C2' | 98.6° | 104.2° |
| C4' | C3' | H3' | 116.8° | 110.5° |
| O4' | C1' | C2' | 106.5° | 103.5° |
| O4' | C1' | N9 | 107.5° | 110.6° |
| O4' | C1' | H1' | 112.8° | 110.6° |
| O3' | C3' | C2' | 108.9° | 110.5° |
| O3' | C3' | H3' | 107.8° | 110.5° |
| C3' | O3' | HO3' | 109.5° | 114.0° |
| C2' | C3' | H3' | 116.0° | 110.6° |
| C3' | C2' | C1' | 102.3° | 102.1° |
| C3' | C2' | O2' | 110.5° | 110.9° |
| C3' | C2' | H2' | 113.4° | 110.9° |
| C1' | C2' | O2' | 109.4° | 110.9° |
| C1' | C2' | H2' | 114.4° | 110.9° |
| C2' | C1' | N9 | 110.0° | 110.6° |
| C2' | C1' | H1' | 110.4° | 110.6° |
| O2' | C2' | H2' | 106.8° | 110.9° |
| C2' | O2' | HO2' | 109.5° | 114.0° |
| N9 | C1' | H1' | 109.5° | 110.7° |
| HN61 | N6 | HN62 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | N9 | N3 | 176.3° | 179.7° |
| C4 | C5 | N7 | C6 | 176.4° | 180.0° |
| C4 | C5 | C6 | N6 | 177.7° | 179.9° |
| C4 | C5 | C6 | N1 | 0.3° | 0.0° |
| C4 | C5 | N7 | C8 | 0.6° | 0.0° |
| C5 | C4 | N9 | C8 | 0.7° | 0.0° |
| C5 | C4 | N3 | C2 | 0.6° | 0.5° |
| C5 | C4 | N9 | C1' | 175.5° | 180.0° |
| N9 | C4 | C5 | N7 | 0.8° | 0.0° |
| N9 | C4 | C5 | C6 | 176.3° | 180.0° |
| C4 | N9 | C8 | N7 | 0.4° | 0.0° |
| C4 | N9 | C8 | C1' | 176.2° | 180.0° |
| C4 | N9 | C8 | H8 | 179.6° | 180.0° |
| N9 | C4 | N3 | C2 | 175.4° | 179.8° |
| C4 | N9 | C1' | O4' | 141.6° | 156.5° |
| C4 | N9 | C1' | C2' | 102.8° | 89.5° |
| C4 | N9 | C1' | H1' | 18.7° | 33.5° |
| N3 | C4 | C5 | N7 | 177.8° | 179.8° |
| N3 | C4 | C5 | C6 | 0.7° | 0.2° |
| N3 | C4 | N9 | C8 | 177.1° | 179.7° |
| C4 | N3 | C2 | N1 | 0.0° | 0.5° |
| N3 | C4 | N9 | C1' | 0.8° | 0.3° |
| C4 | N3 | C2 | H2 | 179.9° | 179.8° |
| N7 | C5 | C6 | N6 | 1.6° | 0.1° |
| N7 | C5 | C6 | N1 | 176.4° | 180.0° |
| C5 | N7 | C8 | N9 | 0.2° | 0.1° |
| C5 | N7 | C8 | H8 | 179.8° | 180.0° |
| C5 | C6 | N6 | N1 | 178.0° | 179.9° |
| C6 | C5 | N7 | C8 | 175.8° | 180.0° |
| C5 | C6 | N1 | C2 | 0.2° | 0.1° |
| C5 | C6 | N6 | HN61 | 132.7° | 0.0° |
| C5 | C6 | N6 | HN62 | 107.3° | 180.0° |
| N6 | C6 | N1 | C2 | 178.2° | 180.0° |
| C6 | N6 | HN61 | HN62 | 120.0° | 180.0° |
| C6 | N1 | C2 | N3 | 0.4° | 0.3° |
| C6 | N1 | C2 | H2 | 179.7° | 180.0° |
| N1 | C6 | N6 | HN61 | 49.3° | 179.9° |
| N1 | C6 | N6 | HN62 | 70.7° | 0.1° |
| N7 | C8 | N9 | H8 | 180.0° | 179.9° |
| N7 | C8 | N9 | C1' | 175.8° | 180.0° |
| C8 | N9 | C1' | O4' | 34.0° | 23.6° |
| C8 | N9 | C1' | C2' | 81.6° | 90.5° |
| C8 | N9 | C1' | H1' | 156.9° | 146.5° |
| H8 | C8 | N9 | C1' | 4.2° | 0.1° |
| N1 | C2 | N3 | H2 | 180.0° | 179.6° |
| CE1 | N11 | CG | HN11 | 180.0° | 179.7° |
| N11 | CE1 | N12 | HE1 | 180.0° | 179.9° |
| N11 | CE1 | N12 | CD2 | 0.1° | 0.0° |
| CE1 | N11 | CG | CD2 | 0.1° | 0.0° |
| CE1 | N11 | CG | CB | 177.8° | 179.9° |
| CG | N11 | CE1 | N12 | 0.0° | 0.0° |
| CG | N11 | CE1 | HE1 | 180.0° | 179.9° |
| N11 | CG | CD2 | N12 | 0.2° | 0.0° |
| N11 | CG | CD2 | CB | 177.9° | 179.9° |
| N11 | CG | CD2 | HD2 | 179.8° | 180.0° |
| N11 | CG | CB | CA | 75.2° | 95.0° |
| N11 | CG | CB | HB1 | 44.8° | 145.0° |
| N11 | CG | CB | HB2 | 165.6° | 25.0° |
| HN11 | N11 | CE1 | N12 | 180.0° | 179.7° |
| HN11 | N11 | CE1 | HE1 | 0.0° | 0.4° |
| HN11 | N11 | CG | CD2 | 179.9° | 179.7° |
| HN11 | N11 | CG | CB | 2.2° | 0.2° |
| CE1 | N12 | CD2 | CG | 0.2° | 0.0° |
| CE1 | N12 | CD2 | HD2 | 179.8° | 180.0° |
| HE1 | CE1 | N12 | CD2 | 179.9° | 179.9° |
| N12 | CD2 | CG | HD2 | 180.0° | 180.0° |
| N12 | CD2 | CG | CB | 177.7° | 179.9° |
| CD2 | CG | CB | CA | 102.3° | 85.1° |
| CD2 | CG | CB | HB1 | 137.6° | 34.9° |
| CD2 | CG | CB | HB2 | 16.9° | 155.0° |
| HD2 | CD2 | CG | CB | 2.3° | 0.0° |
| CG | CB | CA | HB1 | 120.0° | 120.0° |
| CG | CB | CA | HB2 | 119.2° | 120.0° |
| CG | CB | HB1 | HB2 | 119.3° | 120.1° |
| CG | CB | CA | N | 65.3° | 65.0° |
| CG | CB | CA | C | 174.9° | 175.0° |
| CG | CB | CA | HA | 54.8° | 55.0° |
| CA | CB | HB1 | HB2 | 119.3° | 119.9° |
| CB | CA | N | C | 119.1° | 120.0° |
| CB | CA | N | HA | 120.8° | 120.0° |
| CB | CA | C | HA | 120.8° | 120.0° |
| CB | CA | N | HN1 | 59.3° | 176.0° |
| CB | CA | N | HN2 | 60.7° | 60.0° |
| CB | CA | C | O | 120.5° | 100.0° |
| CB | CA | C | N1S | 56.1° | 80.0° |
| HB1 | CB | CA | N | 174.7° | 175.0° |
| HB1 | CB | CA | C | 54.9° | 55.0° |
| HB1 | CB | CA | HA | 65.2° | 65.0° |
| HB2 | CB | CA | N | 53.9° | 55.0° |
| HB2 | CB | CA | C | 65.9° | 65.0° |
| HB2 | CB | CA | HA | 174.0° | 175.0° |
| N | CA | C | HA | 120.1° | 120.0° |
| CA | N | HN1 | HN2 | 120.0° | 124.0° |
| N | CA | C | O | 1.5° | 20.0° |
| N | CA | C | N1S | 175.2° | 160.0° |
| C | CA | N | HN1 | 59.8° | 64.0° |
| C | CA | N | HN2 | 179.8° | 60.0° |
| CA | C | O | N1S | 176.3° | 180.0° |
| CA | C | N1S | S | 170.5° | 180.0° |
| CA | C | N1S | HN1S | 9.4° | 0.0° |
| HA | CA | N | HN1 | 179.9° | 56.0° |
| HA | CA | N | HN2 | 60.1° | 180.0° |
| HA | CA | C | O | 118.7° | 140.0° |
| HA | CA | C | N1S | 64.7° | 40.0° |
| O | C | N1S | S | 13.0° | 0.0° |
| O | C | N1S | HN1S | 167.0° | 180.0° |
| C | N1S | S | HN1S | 180.0° | 179.9° |
| C | N1S | S | O2S | 43.6° | 178.5° |
| C | N1S | S | O5' | 64.4° | 65.1° |
| C | N1S | S | O3S | 172.4° | 48.5° |
| N1S | S | O2S | O5' | 111.0° | 114.1° |
| N1S | S | O2S | O3S | 143.0° | 123.0° |
| N1S | S | O5' | O3S | 120.8° | 113.6° |
| N1S | S | O5' | C5' | 64.0° | 74.9° |
| HN1S | N1S | S | O2S | 136.4° | 1.5° |
| HN1S | N1S | S | O5' | 115.7° | 115.0° |
| HN1S | N1S | S | O3S | 7.6° | 131.4° |
| O2S | S | O5' | O3S | 122.0° | 132.9° |
| O2S | S | O5' | C5' | 178.9° | 38.6° |
| S | O5' | C5' | C4' | 133.3° | 180.0° |
| S | O5' | C5' | H5'1 | 13.3° | 59.9° |
| S | O5' | C5' | H5'2 | 108.4° | 60.0° |
| O3S | S | O5' | C5' | 56.9° | 171.4° |
| O5' | C5' | C4' | H5'1 | 120.0° | 120.0° |
| O5' | C5' | C4' | H5'2 | 118.2° | 120.1° |
| O5' | C5' | H5'1 | H5'2 | 118.4° | 120.0° |
| O5' | C5' | C4' | O4' | 54.8° | 66.4° |
| O5' | C5' | C4' | C3' | 63.3° | 175.7° |
| O5' | C5' | C4' | H4' | 175.2° | 54.5° |
| C4' | C5' | H5'1 | H5'2 | 118.3° | 119.9° |
| C5' | C4' | O4' | C3' | 123.5° | 119.5° |
| C5' | C4' | O4' | H4' | 114.7° | 120.9° |
| C5' | C4' | C3' | H4' | 114.7° | 121.0° |
| C5' | C4' | O4' | C1' | 158.8° | 146.0° |
| C5' | C4' | C3' | O3' | 75.9° | 119.9° |
| C5' | C4' | C3' | C2' | 170.9° | 121.5° |
| C5' | C4' | C3' | H3' | 45.8° | 2.7° |
| H5'1 | C5' | C4' | O4' | 174.8° | 53.6° |
| H5'1 | C5' | C4' | C3' | 56.7° | 64.3° |
| H5'1 | C5' | C4' | H4' | 64.8° | 174.5° |
| H5'2 | C5' | C4' | O4' | 63.5° | 173.5° |
| H5'2 | C5' | C4' | C3' | 178.4° | 55.6° |
| H5'2 | C5' | C4' | H4' | 56.9° | 65.6° |
| O4' | C4' | C3' | H4' | 120.8° | 119.5° |
| O4' | C4' | C3' | O3' | 159.6° | 120.7° |
| O4' | C4' | C3' | C2' | 46.4° | 2.0° |
| O4' | C4' | C3' | H3' | 78.7° | 116.8° |
| C4' | O4' | C1' | C2' | 9.1° | 40.0° |
| C4' | O4' | C1' | N9 | 127.0° | 158.6° |
| C4' | O4' | C1' | H1' | 112.2° | 78.4° |
| C3' | C4' | O4' | C1' | 35.3° | 26.5° |
| C4' | C3' | O3' | C2' | 106.2° | 114.7° |
| C4' | C3' | O3' | H3' | 127.1° | 122.6° |
| C4' | C3' | C2' | H3' | 125.6° | 118.7° |
| C4' | C3' | O3' | HO3' | 93.2° | 180.0° |
| C4' | C3' | C2' | C1' | 39.5° | 20.9° |
| C4' | C3' | C2' | O2' | 76.9° | 139.1° |
| C4' | C3' | C2' | H2' | 163.2° | 97.3° |
| H4' | C4' | O4' | C1' | 86.6° | 93.1° |
| H4' | C4' | C3' | O3' | 38.8° | 1.2° |
| H4' | C4' | C3' | C2' | 74.5° | 117.5° |
| H4' | C4' | C3' | H3' | 160.5° | 123.7° |
| O4' | C1' | C2' | C3' | 20.3° | 37.0° |
| O4' | C1' | C2' | N9 | 116.2° | 118.5° |
| O4' | C1' | C2' | H1' | 122.8° | 118.5° |
| O4' | C1' | C2' | O2' | 96.8° | 155.2° |
| O4' | C1' | C2' | H2' | 143.4° | 81.1° |
| O4' | C1' | N9 | H1' | 122.9° | 123.0° |
| O3' | C3' | C2' | H3' | 121.9° | 122.6° |
| O3' | C3' | C2' | C1' | 152.1° | 97.8° |
| O3' | C3' | C2' | O2' | 35.6° | 20.4° |
| O3' | C3' | C2' | H2' | 84.2° | 144.0° |
| C2' | C3' | O3' | HO3' | 160.6° | 65.2° |
| C3' | C2' | C1' | O2' | 117.2° | 118.2° |
| C3' | C2' | C1' | H2' | 123.0° | 118.2° |
| C3' | C2' | O2' | H2' | 123.8° | 123.6° |
| C3' | C2' | O2' | HO2' | 45.8° | 61.5° |
| C3' | C2' | C1' | N9 | 95.9° | 155.5° |
| C3' | C2' | C1' | H1' | 143.2° | 81.5° |
| H3' | C3' | O3' | HO3' | 33.9° | 57.5° |
| H3' | C3' | C2' | C1' | 86.1° | 139.6° |
| H3' | C3' | C2' | O2' | 157.5° | 102.2° |
| H3' | C3' | C2' | H2' | 37.6° | 21.4° |
| C1' | C2' | O2' | H2' | 124.3° | 123.7° |
| C1' | C2' | O2' | HO2' | 66.1° | 174.2° |
| C2' | C1' | N9 | H1' | 121.5° | 123.0° |
| O2' | C2' | C1' | N9 | 146.9° | 86.3° |
| O2' | C2' | C1' | H1' | 26.0° | 36.7° |
| H2' | C2' | O2' | HO2' | 169.5° | 62.1° |
| H2' | C2' | C1' | N9 | 27.2° | 37.4° |
| H2' | C2' | C1' | H1' | 93.8° | 160.4° |
