HE3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C9 | H91 | sing | 1.09Å | 1.12Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| C9 | H93 | sing | 1.09Å | 1.12Å | |
| C8 | O9 | sing | 1.43Å | 1.53Å | |
| C8 | C2 | sing | 1.53Å | 1.57Å | |
| C8 | H8 | sing | 1.09Å | 1.12Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| C2 | N4' | sing | 1.47Å | 1.61Å | |
| C2 | N3 | sing | 1.49Å | 1.59Å | |
| C2 | S1 | sing | 1.83Å | 1.77Å | |
| N4' | C4' | sing | 1.39Å | 1.54Å | |
| N4' | H4' | sing | 0.97Å | 1.02Å | |
| C4' | N3' | doub | 1.33Å | 1.44Å | Aromatic |
| C4' | C5' | sing | 1.39Å | 1.50Å | Aromatic |
| N3' | C2' | sing | 1.32Å | 1.41Å | Aromatic |
| C2' | CM2 | sing | 1.51Å | 1.43Å | |
| C2' | N1' | doub | 1.32Å | 1.47Å | Aromatic |
| CM2 | HM21 | sing | 1.09Å | 1.12Å | |
| CM2 | HM22 | sing | 1.09Å | 1.11Å | |
| CM2 | HM23 | sing | 1.09Å | 1.12Å | |
| N1' | C6' | sing | 1.33Å | 1.50Å | Aromatic |
| C6' | C5' | doub | 1.38Å | 1.47Å | Aromatic |
| C6' | H6' | sing | 1.08Å | 1.10Å | |
| C5' | C7' | sing | 1.51Å | 1.53Å | |
| C7' | N3 | sing | 1.48Å | 1.53Å | |
| C7' | H7'1 | sing | 1.09Å | 1.11Å | |
| C7' | H7'2 | sing | 1.09Å | 1.11Å | |
| N3 | C4 | sing | 1.38Å | 1.55Å | |
| C4 | CM4 | sing | 1.51Å | 1.54Å | |
| C4 | C5 | doub | 1.32Å | 1.49Å | |
| CM4 | HM41 | sing | 1.09Å | 1.11Å | |
| CM4 | HM42 | sing | 1.09Å | 1.12Å | |
| CM4 | HM43 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | sing | 1.51Å | 1.43Å | |
| C5 | S1 | sing | 1.81Å | 1.73Å | |
| C6 | C7 | sing | 1.53Å | 1.47Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| C7 | O7 | sing | 1.43Å | 1.42Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| O7 | PA | sing | 1.61Å | 1.46Å | |
| PA | O2A | sing | 1.61Å | 1.43Å | |
| PA | O3A | doub | 1.48Å | 1.49Å | |
| PA | O1A | sing | 1.61Å | 1.60Å | |
| O2A | H2A | sing | 0.97Å | 0.95Å | |
| O1A | PB | sing | 1.61Å | 1.56Å | |
| PB | O1B | sing | 1.61Å | 1.43Å | |
| PB | O2B | sing | 1.61Å | 1.50Å | |
| PB | O3B | doub | 1.48Å | 1.49Å | |
| O1B | H1B | sing | 0.97Å | 0.95Å | |
| O2B | H2B | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | H91 | 119.5° | 109.5° |
| C8 | C9 | H92 | 91.1° | 109.5° |
| C8 | C9 | H93 | 119.5° | 109.5° |
| C9 | C8 | O9 | 91.1° | 109.5° |
| C9 | C8 | C2 | 117.4° | 109.5° |
| C9 | C8 | H8 | 123.1° | 109.5° |
| H91 | C9 | H92 | 119.5° | 109.5° |
| H91 | C9 | H93 | 90.6° | 109.4° |
| H92 | C9 | H93 | 119.5° | 109.5° |
| O9 | C8 | C2 | 124.5° | 109.5° |
| O9 | C8 | H8 | 115.7° | 109.5° |
| C8 | O9 | HO9 | 91.1° | 106.8° |
| C2 | C8 | H8 | 88.4° | 109.5° |
| C8 | C2 | N4' | 98.6° | 113.1° |
| C8 | C2 | N3 | 104.5° | 113.5° |
| C8 | C2 | S1 | 105.3° | 113.3° |
| N4' | C2 | N3 | 119.5° | 105.5° |
| N4' | C2 | S1 | 108.7° | 109.5° |
| C2 | N4' | C4' | 110.9° | 118.5° |
| C2 | N4' | H4' | 111.7° | 120.7° |
| N3 | C2 | S1 | 117.3° | 101.2° |
| C2 | N3 | C7' | 116.2° | 119.1° |
| C2 | N3 | C4 | 97.0° | 114.7° |
| C2 | S1 | C5 | 86.9° | 97.0° |
| C4' | N4' | H4' | 111.7° | 120.7° |
| N4' | C4' | N3' | 111.4° | 119.0° |
| N4' | C4' | C5' | 122.1° | 122.1° |
| N3' | C4' | C5' | 126.6° | 118.8° |
| C4' | N3' | C2' | 120.1° | 120.7° |
| C4' | C5' | C6' | 113.0° | 118.6° |
| C4' | C5' | C7' | 121.6° | 122.0° |
| N3' | C2' | CM2 | 116.1° | 119.1° |
| N3' | C2' | N1' | 116.9° | 121.8° |
| CM2 | C2' | N1' | 127.0° | 119.1° |
| C2' | CM2 | HM21 | 109.8° | 109.5° |
| C2' | CM2 | HM22 | 116.1° | 109.5° |
| C2' | CM2 | HM23 | 109.8° | 109.5° |
| C2' | N1' | C6' | 123.9° | 121.0° |
| HM21 | CM2 | HM22 | 109.8° | 109.5° |
| HM21 | CM2 | HM23 | 100.4° | 109.4° |
| HM22 | CM2 | HM23 | 109.8° | 109.5° |
| N1' | C6' | C5' | 119.6° | 119.1° |
| N1' | C6' | H6' | 121.1° | 120.5° |
| C5' | C6' | H6' | 119.3° | 120.4° |
| C6' | C5' | C7' | 125.4° | 119.4° |
| C5' | C7' | N3 | 109.0° | 107.7° |
| C5' | C7' | H7'1 | 112.4° | 109.8° |
| C5' | C7' | H7'2 | 112.4° | 109.8° |
| N3 | C7' | H7'1 | 112.4° | 109.9° |
| N3 | C7' | H7'2 | 112.4° | 109.8° |
| C7' | N3 | C4 | 121.2° | 126.3° |
| H7'1 | C7' | H7'2 | 98.1° | 109.8° |
| N3 | C4 | CM4 | 118.3° | 118.5° |
| N3 | C4 | C5 | 114.3° | 123.0° |
| CM4 | C4 | C5 | 127.4° | 118.5° |
| C4 | CM4 | HM41 | 109.0° | 109.5° |
| C4 | CM4 | HM42 | 118.2° | 109.5° |
| C4 | CM4 | HM43 | 109.0° | 109.5° |
| C4 | C5 | C6 | 120.9° | 128.1° |
| C4 | C5 | S1 | 115.4° | 103.9° |
| HM41 | CM4 | HM42 | 109.1° | 109.5° |
| HM41 | CM4 | HM43 | 101.0° | 109.5° |
| HM42 | CM4 | HM43 | 109.0° | 109.5° |
| C6 | C5 | S1 | 123.6° | 127.9° |
| C5 | C6 | C7 | 120.2° | 109.5° |
| C5 | C6 | H61 | 108.4° | 109.5° |
| C5 | C6 | H62 | 108.4° | 109.5° |
| C7 | C6 | H61 | 108.4° | 109.5° |
| C7 | C6 | H62 | 108.4° | 109.5° |
| C6 | C7 | O7 | 120.8° | 109.5° |
| C6 | C7 | H71 | 108.2° | 109.5° |
| C6 | C7 | H72 | 108.2° | 109.5° |
| H61 | C6 | H62 | 101.6° | 109.5° |
| O7 | C7 | H71 | 108.2° | 109.4° |
| O7 | C7 | H72 | 108.2° | 109.5° |
| C7 | O7 | PA | 138.7° | 106.8° |
| H71 | C7 | H72 | 101.8° | 109.4° |
| O7 | PA | O2A | 104.7° | 109.5° |
| O7 | PA | O3A | 102.3° | 109.5° |
| O7 | PA | O1A | 100.8° | 109.5° |
| O2A | PA | O3A | 121.4° | 109.5° |
| O2A | PA | O1A | 113.2° | 109.4° |
| PA | O2A | H2A | 104.7° | 106.8° |
| O3A | PA | O1A | 111.3° | 109.5° |
| PA | O1A | PB | 132.9° | 106.8° |
| O1A | PB | O1B | 101.7° | 109.5° |
| O1A | PB | O2B | 105.7° | 109.5° |
| O1A | PB | O3B | 104.4° | 109.4° |
| O1B | PB | O2B | 115.3° | 109.5° |
| O1B | PB | O3B | 116.9° | 109.5° |
| PB | O1B | H1B | 101.7° | 106.8° |
| O2B | PB | O3B | 111.1° | 109.5° |
| PB | O2B | H2B | 105.7° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | H91 | H92 | 110.2° | 120.0° |
| C8 | C9 | H91 | H93 | 124.9° | 120.0° |
| C8 | C9 | H92 | H93 | 125.2° | 120.0° |
| C9 | C8 | O9 | C2 | 124.8° | 120.0° |
| C9 | C8 | O9 | H8 | 128.1° | 120.0° |
| C9 | C8 | C2 | H8 | 127.0° | 120.0° |
| C9 | C8 | O9 | HO9 | 180.0° | 60.0° |
| C9 | C8 | C2 | N4' | 179.9° | 59.3° |
| C9 | C8 | C2 | N3 | 56.5° | 179.4° |
| C9 | C8 | C2 | S1 | 67.6° | 66.0° |
| H91 | C9 | H92 | H93 | 109.5° | 120.0° |
| H91 | C9 | C8 | O9 | 54.8° | 60.0° |
| H91 | C9 | C8 | C2 | 75.7° | 60.0° |
| H91 | C9 | C8 | H8 | 176.9° | 180.0° |
| H92 | C9 | C8 | O9 | 180.0° | 180.0° |
| H92 | C9 | C8 | C2 | 49.6° | 60.0° |
| H92 | C9 | C8 | H8 | 57.9° | 60.0° |
| H93 | C9 | C8 | O9 | 54.8° | 60.0° |
| H93 | C9 | C8 | C2 | 174.8° | 180.0° |
| H93 | C9 | C8 | H8 | 67.4° | 60.0° |
| O9 | C8 | C2 | H8 | 120.6° | 120.0° |
| O9 | C8 | C2 | N4' | 67.7° | 179.3° |
| O9 | C8 | C2 | N3 | 56.0° | 60.5° |
| O9 | C8 | C2 | S1 | 179.9° | 54.1° |
| C2 | C8 | O9 | HO9 | 55.2° | 60.0° |
| C8 | C2 | N4' | N3 | 112.1° | 124.6° |
| C8 | C2 | N4' | S1 | 109.5° | 127.3° |
| C8 | C2 | N3 | S1 | 116.1° | 121.6° |
| C8 | C2 | N4' | C4' | 123.3° | 81.7° |
| C8 | C2 | N4' | H4' | 111.4° | 98.3° |
| C8 | C2 | N3 | C7' | 82.7° | 65.1° |
| C8 | C2 | N3 | C4 | 147.4° | 116.5° |
| C8 | C2 | S1 | C5 | 144.6° | 117.9° |
| H8 | C8 | O9 | HO9 | 52.0° | 180.0° |
| H8 | C8 | C2 | N4' | 52.9° | 60.7° |
| H8 | C8 | C2 | N3 | 176.5° | 59.5° |
| H8 | C8 | C2 | S1 | 59.3° | 174.1° |
| N4' | C2 | N3 | S1 | 135.0° | 114.0° |
| C2 | N4' | C4' | H4' | 125.3° | 180.0° |
| C2 | N4' | C4' | N3' | 155.4° | 162.3° |
| C2 | N4' | C4' | C5' | 24.4° | 17.7° |
| N4' | C2 | N3 | C7' | 26.2° | 59.2° |
| N4' | C2 | N3 | C4 | 103.7° | 119.1° |
| N4' | C2 | S1 | C5 | 110.5° | 114.9° |
| N3 | C2 | N4' | C4' | 11.2° | 42.9° |
| N3 | C2 | N4' | H4' | 136.5° | 137.1° |
| C2 | N3 | C7' | C5' | 49.1° | 44.0° |
| C2 | N3 | C7' | C4 | 117.2° | 178.1° |
| C2 | N3 | C7' | H7'1 | 174.4° | 75.6° |
| C2 | N3 | C7' | H7'2 | 76.2° | 163.5° |
| C2 | N3 | C4 | CM4 | 162.3° | 175.3° |
| C2 | N3 | C4 | C5 | 18.0° | 4.7° |
| N3 | C2 | S1 | C5 | 29.0° | 3.8° |
| S1 | C2 | N4' | C4' | 127.2° | 151.0° |
| S1 | C2 | N4' | H4' | 1.9° | 28.9° |
| S1 | C2 | N3 | C7' | 161.2° | 173.2° |
| S1 | C2 | N3 | C4 | 31.3° | 5.1° |
| C2 | S1 | C5 | C4 | 15.6° | 1.8° |
| C2 | S1 | C5 | C6 | 164.6° | 177.8° |
| N4' | C4' | N3' | C5' | 179.8° | 180.0° |
| N4' | C4' | N3' | C2' | 179.8° | 179.8° |
| N4' | C4' | C5' | C6' | 179.7° | 179.7° |
| N4' | C4' | C5' | C7' | 0.3° | 0.6° |
| H4' | N4' | C4' | N3' | 30.1° | 17.8° |
| H4' | N4' | C4' | C5' | 149.7° | 162.3° |
| C4' | N3' | C2' | CM2 | 180.0° | 180.0° |
| C4' | N3' | C2' | N1' | 0.2° | 0.1° |
| N3' | C4' | C5' | C6' | 0.1° | 0.3° |
| N3' | C4' | C5' | C7' | 180.0° | 179.4° |
| C5' | C4' | N3' | C2' | 0.1° | 0.2° |
| C4' | C5' | C6' | N1' | 0.1° | 0.3° |
| C4' | C5' | C6' | C7' | 179.9° | 179.7° |
| C4' | C5' | C6' | H6' | 179.9° | 179.7° |
| C4' | C5' | C7' | N3 | 37.9° | 12.6° |
| C4' | C5' | C7' | H7'1 | 163.1° | 107.1° |
| C4' | C5' | C7' | H7'2 | 87.4° | 132.1° |
| N3' | C2' | CM2 | N1' | 179.9° | 180.0° |
| N3' | C2' | CM2 | HM21 | 54.7° | 90.0° |
| N3' | C2' | CM2 | HM22 | 180.0° | 150.0° |
| N3' | C2' | CM2 | HM23 | 54.7° | 30.0° |
| N3' | C2' | N1' | C6' | 0.2° | 0.1° |
| C2' | CM2 | HM21 | HM22 | 128.8° | 120.0° |
| C2' | CM2 | HM21 | HM23 | 115.6° | 120.0° |
| C2' | CM2 | HM22 | HM23 | 125.3° | 120.0° |
| CM2 | C2' | N1' | C6' | 180.0° | 179.9° |
| N1' | C2' | CM2 | HM21 | 125.1° | 90.0° |
| N1' | C2' | CM2 | HM22 | 0.1° | 30.0° |
| N1' | C2' | CM2 | HM23 | 125.4° | 150.0° |
| C2' | N1' | C6' | C5' | 0.1° | 0.0° |
| C2' | N1' | C6' | H6' | 179.9° | 179.9° |
| HM21 | CM2 | HM22 | HM23 | 109.5° | 120.0° |
| N1' | C6' | C5' | H6' | 180.0° | 180.0° |
| N1' | C6' | C5' | C7' | 180.0° | 179.4° |
| C6' | C5' | C7' | N3 | 142.1° | 167.7° |
| C6' | C5' | C7' | H7'1 | 16.8° | 72.6° |
| C6' | C5' | C7' | H7'2 | 92.7° | 48.2° |
| H6' | C6' | C5' | C7' | 0.0° | 0.6° |
| C5' | C7' | N3 | H7'1 | 125.3° | 119.6° |
| C5' | C7' | N3 | H7'2 | 125.3° | 119.5° |
| C5' | C7' | H7'1 | H7'2 | 118.3° | 120.8° |
| C5' | C7' | N3 | C4 | 68.1° | 134.1° |
| N3 | C7' | H7'1 | H7'2 | 118.3° | 120.9° |
| C7' | N3 | C4 | CM4 | 35.8° | 6.5° |
| C7' | N3 | C4 | C5 | 144.4° | 173.5° |
| H7'1 | C7' | N3 | C4 | 57.2° | 106.3° |
| H7'2 | C7' | N3 | C4 | 166.6° | 14.6° |
| N3 | C4 | CM4 | C5 | 179.7° | 179.9° |
| N3 | C4 | CM4 | HM41 | 54.7° | 90.0° |
| N3 | C4 | CM4 | HM42 | 180.0° | 150.0° |
| N3 | C4 | CM4 | HM43 | 54.7° | 30.0° |
| N3 | C4 | C5 | C6 | 179.5° | 179.1° |
| N3 | C4 | C5 | S1 | 0.3° | 1.2° |
| C4 | CM4 | HM41 | HM42 | 130.5° | 120.0° |
| C4 | CM4 | HM41 | HM43 | 114.8° | 120.0° |
| C4 | CM4 | HM42 | HM43 | 125.3° | 120.0° |
| CM4 | C4 | C5 | C6 | 0.2° | 0.9° |
| CM4 | C4 | C5 | S1 | 180.0° | 178.7° |
| C5 | C4 | CM4 | HM41 | 125.6° | 90.0° |
| C5 | C4 | CM4 | HM42 | 0.3° | 29.9° |
| C5 | C4 | CM4 | HM43 | 125.0° | 150.0° |
| C4 | C5 | C6 | S1 | 179.7° | 179.5° |
| C4 | C5 | C6 | C7 | 91.3° | 95.0° |
| C4 | C5 | C6 | H61 | 143.4° | 145.0° |
| C4 | C5 | C6 | H62 | 34.0° | 25.0° |
| HM41 | CM4 | HM42 | HM43 | 109.5° | 120.0° |
| C5 | C6 | C7 | H61 | 125.3° | 120.0° |
| C5 | C6 | C7 | H62 | 125.3° | 120.0° |
| C5 | C6 | H61 | H62 | 114.0° | 120.0° |
| C5 | C6 | C7 | O7 | 179.4° | 180.0° |
| C5 | C6 | C7 | H71 | 54.1° | 60.0° |
| C5 | C6 | C7 | H72 | 55.4° | 60.0° |
| S1 | C5 | C6 | C7 | 88.4° | 85.5° |
| S1 | C5 | C6 | H61 | 36.8° | 34.5° |
| S1 | C5 | C6 | H62 | 146.3° | 154.5° |
| C7 | C6 | H61 | H62 | 114.0° | 120.0° |
| C6 | C7 | O7 | H71 | 125.2° | 120.0° |
| C6 | C7 | O7 | H72 | 125.3° | 120.1° |
| C6 | C7 | H71 | H72 | 113.8° | 120.0° |
| C6 | C7 | O7 | PA | 77.2° | 180.0° |
| H61 | C6 | C7 | O7 | 55.4° | 60.0° |
| H61 | C6 | C7 | H71 | 179.4° | 180.0° |
| H61 | C6 | C7 | H72 | 69.9° | 60.0° |
| H62 | C6 | C7 | O7 | 54.1° | 60.0° |
| H62 | C6 | C7 | H71 | 71.1° | 60.0° |
| H62 | C6 | C7 | H72 | 179.4° | 180.0° |
| O7 | C7 | H71 | H72 | 113.8° | 120.0° |
| C7 | O7 | PA | O2A | 179.9° | 65.0° |
| C7 | O7 | PA | O3A | 52.3° | 55.0° |
| C7 | O7 | PA | O1A | 62.5° | 175.0° |
| H71 | C7 | O7 | PA | 157.5° | 60.0° |
| H72 | C7 | O7 | PA | 48.0° | 59.9° |
| O7 | PA | O2A | O3A | 114.8° | 120.1° |
| O7 | PA | O2A | O1A | 108.8° | 120.0° |
| O7 | PA | O3A | O1A | 106.9° | 120.0° |
| O7 | PA | O2A | H2A | 180.0° | 60.0° |
| O7 | PA | O1A | PB | 72.7° | 160.0° |
| O2A | PA | O3A | O1A | 137.2° | 120.0° |
| O2A | PA | O1A | PB | 38.5° | 80.0° |
| O3A | PA | O2A | H2A | 65.2° | 180.0° |
| O3A | PA | O1A | PB | 179.4° | 39.9° |
| O1A | PA | O2A | H2A | 71.2° | 60.0° |
| PA | O1A | PB | O1B | 122.3° | 79.9° |
| PA | O1A | PB | O2B | 117.0° | 160.0° |
| PA | O1A | PB | O3B | 0.3° | 40.1° |
| O1A | PB | O1B | O2B | 113.7° | 120.0° |
| O1A | PB | O1B | O3B | 112.9° | 120.0° |
| O1A | PB | O2B | O3B | 112.6° | 119.9° |
| O1A | PB | O1B | H1B | 180.0° | 60.0° |
| O1A | PB | O2B | H2B | 180.0° | 179.9° |
| O1B | PB | O2B | O3B | 135.9° | 120.0° |
| O1B | PB | O2B | H2B | 68.6° | 60.0° |
| O2B | PB | O1B | H1B | 66.3° | 60.0° |
| O3B | PB | O1B | H1B | 67.1° | 180.0° |
| O3B | PB | O2B | H2B | 67.4° | 60.0° |
