S1T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1' | C2' | sing | 1.32Å | 1.35Å | Aromatic |
| N1' | C6' | doub | 1.33Å | 1.37Å | Aromatic |
| C2' | N3' | doub | 1.32Å | 1.35Å | Aromatic |
| C2' | CM2 | sing | 1.51Å | 1.51Å | |
| CM2 | HM21 | sing | 1.09Å | 1.10Å | |
| CM2 | HM22 | sing | 1.09Å | 1.10Å | |
| CM2 | HM23 | sing | 1.09Å | 1.10Å | |
| N3' | C4' | sing | 1.33Å | 1.40Å | Aromatic |
| C4' | C5' | doub | 1.40Å | 1.45Å | Aromatic |
| C4' | N4' | sing | 1.39Å | 1.37Å | |
| N4' | H4'1 | sing | 0.97Å | 1.00Å | |
| N4' | H4'2 | sing | 0.97Å | 1.00Å | |
| C5' | C7' | sing | 1.51Å | 1.57Å | |
| C5' | C6' | sing | 1.38Å | 1.42Å | Aromatic |
| C6' | H6' | sing | 1.08Å | 1.08Å | |
| C7' | C3 | sing | 1.51Å | 1.57Å | |
| C7' | H7'1 | sing | 1.09Å | 1.10Å | |
| C7' | H7'2 | sing | 1.09Å | 1.10Å | |
| C3 | C2 | doub | 1.33Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | CP1 | sing | 1.51Å | 1.54Å | |
| C2 | S1 | sing | 1.76Å | 1.68Å | Aromatic |
| S1 | C5 | sing | 1.76Å | 1.77Å | Aromatic |
| C5 | C4 | doub | 1.33Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.48Å | |
| C4 | CM4 | sing | 1.51Å | 1.55Å | |
| CM4 | HM41 | sing | 1.09Å | 1.10Å | |
| CM4 | HM42 | sing | 1.09Å | 1.10Å | |
| CM4 | HM43 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C7 | O7 | sing | 1.43Å | 1.42Å | |
| O7 | PA | sing | 1.61Å | 1.61Å | |
| PA | O1A | doub | 1.48Å | 1.49Å | |
| PA | O2A | sing | 1.61Å | 1.58Å | |
| PA | O3A | sing | 1.61Å | 1.63Å | |
| O2A | H2A | sing | 0.97Å | 0.95Å | |
| O3A | PB | sing | 1.61Å | 1.65Å | |
| PB | O1B | doub | 1.48Å | 1.55Å | |
| PB | O2B | sing | 1.61Å | 1.57Å | |
| PB | O3B | sing | 1.61Å | 1.55Å | |
| O2B | H2B | sing | 0.97Å | 0.95Å | |
| O3B | H3B | sing | 0.97Å | 0.95Å | |
| CP1 | OP1 | sing | 1.43Å | 1.41Å | |
| CP1 | H1 | sing | 1.09Å | 1.10Å | |
| CP1 | CP2 | sing | 1.53Å | 1.53Å | |
| CP2 | HP21 | sing | 1.09Å | 1.10Å | |
| CP2 | HP22 | sing | 1.09Å | 1.10Å | |
| CP2 | HP23 | sing | 1.09Å | 1.10Å | |
| OP1 | HP1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2' | N1' | C6' | 121.5° | 121.0° |
| N1' | C2' | N3' | 121.1° | 121.8° |
| N1' | C2' | CM2 | 119.1° | 119.1° |
| N1' | C6' | C5' | 120.9° | 119.2° |
| N1' | C6' | H6' | 119.6° | 120.4° |
| N3' | C2' | CM2 | 119.7° | 119.1° |
| C2' | N3' | C4' | 121.2° | 120.7° |
| C2' | CM2 | HM21 | 109.5° | 109.4° |
| C2' | CM2 | HM22 | 109.5° | 109.5° |
| C2' | CM2 | HM23 | 109.4° | 109.5° |
| HM21 | CM2 | HM22 | 109.5° | 109.5° |
| HM21 | CM2 | HM23 | 109.5° | 109.5° |
| HM22 | CM2 | HM23 | 109.5° | 109.5° |
| N3' | C4' | C5' | 118.8° | 118.9° |
| N3' | C4' | N4' | 119.7° | 120.6° |
| C5' | C4' | N4' | 121.5° | 120.5° |
| C4' | C5' | C7' | 124.8° | 120.8° |
| C4' | C5' | C6' | 116.5° | 118.3° |
| C4' | N4' | H4'1 | 109.5° | 120.0° |
| C4' | N4' | H4'2 | 109.5° | 120.0° |
| H4'1 | N4' | H4'2 | 109.5° | 120.0° |
| C7' | C5' | C6' | 118.7° | 120.9° |
| C5' | C7' | C3 | 114.4° | 109.4° |
| C5' | C7' | H7'1 | 107.9° | 109.5° |
| C5' | C7' | H7'2 | 106.7° | 109.5° |
| C5' | C6' | H6' | 119.6° | 120.4° |
| C3 | C7' | H7'1 | 107.8° | 109.4° |
| C3 | C7' | H7'2 | 106.7° | 109.5° |
| C7' | C3 | C2 | 122.9° | 122.5° |
| C7' | C3 | C4 | 121.2° | 122.5° |
| H7'1 | C7' | H7'2 | 113.4° | 109.5° |
| C2 | C3 | C4 | 115.8° | 114.9° |
| C3 | C2 | CP1 | 132.6° | 125.2° |
| C3 | C2 | S1 | 105.4° | 109.6° |
| C3 | C4 | C5 | 116.2° | 114.9° |
| C3 | C4 | CM4 | 123.1° | 122.6° |
| CP1 | C2 | S1 | 122.0° | 125.2° |
| C2 | CP1 | OP1 | 112.8° | 109.5° |
| C2 | CP1 | H1 | 106.8° | 109.5° |
| C2 | CP1 | CP2 | 112.3° | 109.5° |
| C2 | S1 | C5 | 99.7° | 90.9° |
| S1 | C5 | C4 | 102.8° | 109.7° |
| S1 | C5 | C6 | 126.0° | 125.2° |
| C4 | C5 | C6 | 131.2° | 125.2° |
| C5 | C4 | CM4 | 120.7° | 122.6° |
| C5 | C6 | H61 | 108.7° | 109.5° |
| C5 | C6 | H62 | 108.3° | 109.5° |
| C5 | C6 | C7 | 111.7° | 109.4° |
| C4 | CM4 | HM41 | 109.5° | 109.5° |
| C4 | CM4 | HM42 | 109.4° | 109.5° |
| C4 | CM4 | HM43 | 109.5° | 109.5° |
| HM41 | CM4 | HM42 | 109.5° | 109.5° |
| HM41 | CM4 | HM43 | 109.5° | 109.4° |
| HM42 | CM4 | HM43 | 109.5° | 109.5° |
| H61 | C6 | H62 | 111.2° | 109.5° |
| H61 | C6 | C7 | 108.8° | 109.5° |
| H62 | C6 | C7 | 108.2° | 109.5° |
| C6 | C7 | H71 | 110.8° | 109.5° |
| C6 | C7 | H72 | 111.8° | 109.5° |
| C6 | C7 | O7 | 105.3° | 109.5° |
| H71 | C7 | H72 | 106.3° | 109.5° |
| H71 | C7 | O7 | 110.9° | 109.5° |
| H72 | C7 | O7 | 111.8° | 109.4° |
| C7 | O7 | PA | 111.2° | 123.0° |
| O7 | PA | O1A | 112.2° | 109.4° |
| O7 | PA | O2A | 105.3° | 109.5° |
| O7 | PA | O3A | 114.1° | 109.5° |
| O1A | PA | O2A | 109.0° | 109.5° |
| O1A | PA | O3A | 107.9° | 109.5° |
| O2A | PA | O3A | 108.1° | 109.5° |
| PA | O2A | H2A | 109.5° | 114.0° |
| PA | O3A | PB | 116.4° | 134.0° |
| O3A | PB | O1B | 110.2° | 109.5° |
| O3A | PB | O2B | 105.7° | 109.5° |
| O3A | PB | O3B | 112.2° | 109.5° |
| O1B | PB | O2B | 110.6° | 109.4° |
| O1B | PB | O3B | 110.1° | 109.5° |
| O2B | PB | O3B | 107.9° | 109.5° |
| PB | O2B | H2B | 109.5° | 114.0° |
| PB | O3B | H3B | 109.5° | 114.0° |
| OP1 | CP1 | H1 | 104.6° | 109.5° |
| OP1 | CP1 | CP2 | 114.1° | 109.5° |
| CP1 | OP1 | HP1 | 109.5° | 114.0° |
| H1 | CP1 | CP2 | 105.2° | 109.4° |
| CP1 | CP2 | HP21 | 109.5° | 109.4° |
| CP1 | CP2 | HP22 | 109.5° | 109.4° |
| CP1 | CP2 | HP23 | 109.4° | 109.4° |
| HP21 | CP2 | HP22 | 109.5° | 109.5° |
| HP21 | CP2 | HP23 | 109.5° | 109.5° |
| HP22 | CP2 | HP23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1' | C2' | N3' | CM2 | 180.0° | 180.0° |
| N1' | C2' | CM2 | HM21 | 8.4° | 90.0° |
| N1' | C2' | CM2 | HM22 | 111.6° | 150.0° |
| N1' | C2' | CM2 | HM23 | 128.4° | 30.0° |
| N1' | C2' | N3' | C4' | 0.4° | 0.0° |
| C2' | N1' | C6' | C5' | 0.3° | 0.0° |
| C2' | N1' | C6' | H6' | 179.6° | 180.0° |
| C6' | N1' | C2' | N3' | 0.4° | 0.0° |
| C6' | N1' | C2' | CM2 | 179.6° | 180.0° |
| N1' | C6' | C5' | C4' | 0.9° | 0.0° |
| N1' | C6' | C5' | C7' | 179.4° | 180.0° |
| N1' | C6' | C5' | H6' | 180.0° | 179.9° |
| N3' | C2' | CM2 | HM21 | 171.6° | 90.0° |
| N3' | C2' | CM2 | HM22 | 68.4° | 30.0° |
| N3' | C2' | CM2 | HM23 | 51.6° | 150.0° |
| C2' | N3' | C4' | C5' | 0.2° | 0.0° |
| C2' | N3' | C4' | N4' | 179.9° | 179.9° |
| C2' | CM2 | HM21 | HM22 | 120.0° | 120.0° |
| C2' | CM2 | HM21 | HM23 | 120.0° | 120.0° |
| C2' | CM2 | HM22 | HM23 | 120.0° | 120.0° |
| CM2 | C2' | N3' | C4' | 179.6° | 180.0° |
| HM21 | CM2 | HM22 | HM23 | 120.0° | 120.1° |
| N3' | C4' | C5' | N4' | 179.9° | 179.9° |
| N3' | C4' | N4' | H4'1 | 26.8° | 5.4° |
| N3' | C4' | N4' | H4'2 | 146.8° | 174.7° |
| N3' | C4' | C5' | C7' | 179.3° | 180.0° |
| N3' | C4' | C5' | C6' | 0.9° | 0.1° |
| C5' | C4' | N4' | H4'1 | 153.3° | 174.7° |
| C5' | C4' | N4' | H4'2 | 33.3° | 5.2° |
| C4' | C5' | C7' | C6' | 178.4° | 180.0° |
| C4' | C5' | C6' | H6' | 179.0° | 180.0° |
| C4' | C5' | C7' | C3 | 62.7° | 175.2° |
| C4' | C5' | C7' | H7'1 | 57.2° | 55.2° |
| C4' | C5' | C7' | H7'2 | 179.5° | 64.8° |
| C4' | N4' | H4'1 | H4'2 | 120.0° | 180.0° |
| N4' | C4' | C5' | C7' | 0.8° | 0.1° |
| N4' | C4' | C5' | C6' | 179.3° | 179.9° |
| C7' | C5' | C6' | H6' | 0.5° | 0.0° |
| C5' | C7' | C3 | H7'1 | 120.0° | 120.0° |
| C5' | C7' | C3 | H7'2 | 117.8° | 120.0° |
| C5' | C7' | H7'1 | H7'2 | 118.0° | 120.1° |
| C5' | C7' | C3 | C2 | 107.7° | 90.5° |
| C5' | C7' | C3 | C4 | 75.5° | 89.8° |
| C6' | C5' | C7' | C3 | 118.9° | 4.8° |
| C6' | C5' | C7' | H7'1 | 121.1° | 124.7° |
| C6' | C5' | C7' | H7'2 | 1.1° | 115.2° |
| C3 | C7' | H7'1 | H7'2 | 118.0° | 120.0° |
| C7' | C3 | C2 | C4 | 177.0° | 179.7° |
| C7' | C3 | C2 | CP1 | 2.7° | 0.1° |
| C7' | C3 | C2 | S1 | 179.5° | 180.0° |
| C7' | C3 | C4 | C5 | 178.7° | 179.7° |
| C7' | C3 | C4 | CM4 | 0.9° | 0.0° |
| H7'1 | C7' | C3 | C2 | 12.3° | 29.4° |
| H7'1 | C7' | C3 | C4 | 164.5° | 150.3° |
| H7'2 | C7' | C3 | C2 | 134.5° | 149.5° |
| H7'2 | C7' | C3 | C4 | 42.3° | 30.2° |
| C3 | C2 | CP1 | S1 | 177.6° | 179.9° |
| C3 | C2 | S1 | C5 | 1.8° | 0.0° |
| C2 | C3 | C4 | C5 | 4.3° | 0.5° |
| C2 | C3 | C4 | CM4 | 176.2° | 179.7° |
| C3 | C2 | CP1 | OP1 | 76.8° | 135.0° |
| C3 | C2 | CP1 | H1 | 168.8° | 15.0° |
| C3 | C2 | CP1 | CP2 | 54.0° | 105.0° |
| C4 | C3 | C2 | CP1 | 174.3° | 179.8° |
| C4 | C3 | C2 | S1 | 3.6° | 0.3° |
| C3 | C4 | C5 | S1 | 2.5° | 0.5° |
| C3 | C4 | C5 | CM4 | 179.6° | 179.7° |
| C3 | C4 | C5 | C6 | 180.0° | 179.8° |
| C3 | C4 | CM4 | HM41 | 131.5° | 85.2° |
| C3 | C4 | CM4 | HM42 | 11.5° | 154.8° |
| C3 | C4 | CM4 | HM43 | 108.5° | 34.7° |
| CP1 | C2 | S1 | C5 | 176.4° | 179.9° |
| C2 | CP1 | OP1 | H1 | 115.8° | 120.0° |
| C2 | CP1 | OP1 | CP2 | 129.8° | 120.1° |
| C2 | CP1 | H1 | CP2 | 119.6° | 120.0° |
| C2 | CP1 | CP2 | HP21 | 35.8° | 60.0° |
| C2 | CP1 | CP2 | HP22 | 155.8° | 180.0° |
| C2 | CP1 | CP2 | HP23 | 84.2° | 60.0° |
| C2 | CP1 | OP1 | HP1 | 147.5° | 60.0° |
| C2 | S1 | C5 | C4 | 0.3° | 0.3° |
| C2 | S1 | C5 | C6 | 178.0° | 180.0° |
| S1 | C2 | CP1 | OP1 | 105.7° | 45.1° |
| S1 | C2 | CP1 | H1 | 8.7° | 165.1° |
| S1 | C2 | CP1 | CP2 | 123.6° | 75.0° |
| S1 | C5 | C4 | C6 | 177.5° | 179.7° |
| S1 | C5 | C4 | CM4 | 177.9° | 179.7° |
| S1 | C5 | C6 | H61 | 41.3° | 30.0° |
| S1 | C5 | C6 | H62 | 162.3° | 150.0° |
| S1 | C5 | C6 | C7 | 78.7° | 90.0° |
| C5 | C4 | CM4 | HM41 | 49.0° | 94.5° |
| C5 | C4 | CM4 | HM42 | 169.0° | 25.5° |
| C5 | C4 | CM4 | HM43 | 71.0° | 145.5° |
| C4 | C5 | C6 | H61 | 135.6° | 149.6° |
| C4 | C5 | C6 | H62 | 14.7° | 29.6° |
| C4 | C5 | C6 | C7 | 104.3° | 90.4° |
| C6 | C5 | C4 | CM4 | 0.4° | 0.1° |
| C5 | C6 | H61 | H62 | 119.1° | 120.0° |
| C5 | C6 | H61 | C7 | 121.8° | 120.0° |
| C5 | C6 | H62 | C7 | 121.2° | 120.0° |
| C5 | C6 | C7 | H71 | 53.1° | 60.0° |
| C5 | C6 | C7 | H72 | 65.3° | 60.0° |
| C5 | C6 | C7 | O7 | 173.1° | 180.0° |
| C4 | CM4 | HM41 | HM42 | 120.0° | 120.0° |
| C4 | CM4 | HM41 | HM43 | 120.0° | 120.0° |
| C4 | CM4 | HM42 | HM43 | 120.0° | 120.0° |
| HM41 | CM4 | HM42 | HM43 | 120.0° | 119.9° |
| H61 | C6 | H62 | C7 | 119.4° | 120.0° |
| H61 | C6 | C7 | H71 | 173.2° | 180.0° |
| H61 | C6 | C7 | H72 | 54.7° | 60.0° |
| H61 | C6 | C7 | O7 | 66.9° | 60.0° |
| H62 | C6 | C7 | H71 | 65.9° | 60.0° |
| H62 | C6 | C7 | H72 | 175.6° | 180.0° |
| H62 | C6 | C7 | O7 | 54.1° | 60.0° |
| C6 | C7 | H71 | H72 | 121.7° | 120.0° |
| C6 | C7 | H71 | O7 | 116.6° | 120.0° |
| C6 | C7 | H72 | O7 | 117.8° | 120.0° |
| C6 | C7 | O7 | PA | 161.2° | 180.0° |
| H71 | C7 | H72 | O7 | 121.1° | 120.0° |
| H71 | C7 | O7 | PA | 78.8° | 60.0° |
| H72 | C7 | O7 | PA | 39.6° | 60.0° |
| C7 | O7 | PA | O1A | 59.2° | 55.0° |
| C7 | O7 | PA | O2A | 177.6° | 64.9° |
| C7 | O7 | PA | O3A | 64.0° | 175.0° |
| O7 | PA | O1A | O2A | 116.3° | 120.0° |
| O7 | PA | O1A | O3A | 126.5° | 120.0° |
| O7 | PA | O2A | O3A | 122.3° | 120.0° |
| O7 | PA | O2A | H2A | 153.7° | 60.1° |
| O7 | PA | O3A | PB | 45.8° | 160.0° |
| O1A | PA | O2A | O3A | 117.1° | 120.0° |
| O1A | PA | O2A | H2A | 33.1° | 180.0° |
| O1A | PA | O3A | PB | 171.3° | 40.0° |
| O2A | PA | O3A | PB | 71.0° | 80.0° |
| O3A | PA | O2A | H2A | 84.0° | 60.0° |
| PA | O3A | PB | O1B | 49.5° | 45.0° |
| PA | O3A | PB | O2B | 169.0° | 165.0° |
| PA | O3A | PB | O3B | 73.6° | 75.0° |
| O3A | PB | O1B | O2B | 116.5° | 120.0° |
| O3A | PB | O1B | O3B | 124.3° | 120.1° |
| O3A | PB | O2B | O3B | 120.2° | 120.0° |
| O3A | PB | O2B | H2B | 33.7° | 180.0° |
| O3A | PB | O3B | H3B | 136.5° | 59.9° |
| O1B | PB | O2B | O3B | 120.5° | 120.0° |
| O1B | PB | O2B | H2B | 153.0° | 60.0° |
| O1B | PB | O3B | H3B | 13.4° | 180.0° |
| O2B | PB | O3B | H3B | 107.4° | 60.1° |
| O3B | PB | O2B | H2B | 86.5° | 60.0° |
| OP1 | CP1 | H1 | CP2 | 120.6° | 120.0° |
| OP1 | CP1 | CP2 | HP21 | 165.8° | 180.0° |
| OP1 | CP1 | CP2 | HP22 | 74.2° | 59.9° |
| OP1 | CP1 | CP2 | HP23 | 45.8° | 60.0° |
| H1 | CP1 | CP2 | HP21 | 80.1° | 60.0° |
| H1 | CP1 | CP2 | HP22 | 40.0° | 60.0° |
| H1 | CP1 | CP2 | HP23 | 159.9° | 180.0° |
| H1 | CP1 | OP1 | HP1 | 96.8° | 180.0° |
| CP1 | CP2 | HP21 | HP22 | 120.0° | 120.0° |
| CP1 | CP2 | HP21 | HP23 | 120.0° | 119.9° |
| CP1 | CP2 | HP22 | HP23 | 120.0° | 119.9° |
| CP2 | CP1 | OP1 | HP1 | 17.7° | 60.1° |
| HP21 | CP2 | HP22 | HP23 | 120.0° | 120.1° |
