SU2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.34Å | 1.37Å | |
| N1 | C8 | sing | 1.40Å | 1.37Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C2 | O2 | doub | 1.21Å | 1.23Å | |
| C2 | C3 | sing | 1.51Å | 1.38Å | |
| C3 | C9 | sing | 1.51Å | 1.44Å | |
| C3 | C10 | sing | 1.53Å | 1.52Å | |
| C3 | H3 | sing | 1.09Å | 1.11Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C9 | sing | 1.37Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | C1' | sing | 1.51Å | 1.53Å | |
| C10 | H101 | sing | 1.09Å | 1.12Å | |
| C10 | H102 | sing | 1.09Å | 1.12Å | |
| C1' | C2' | doub | 1.38Å | 1.39Å | Aromatic |
| C1' | C6' | sing | 1.38Å | 1.39Å | Aromatic |
| C2' | C3' | sing | 1.38Å | 1.40Å | Aromatic |
| C2' | H2' | sing | 1.08Å | 1.10Å | |
| C3' | C4' | doub | 1.39Å | 1.39Å | Aromatic |
| C3' | H3' | sing | 1.08Å | 1.10Å | |
| C4' | C5' | sing | 1.39Å | 1.39Å | Aromatic |
| C4' | N4' | sing | 1.40Å | 1.42Å | |
| C5' | C6' | doub | 1.38Å | 1.40Å | Aromatic |
| C5' | H5' | sing | 1.08Å | 1.10Å | |
| C6' | H6' | sing | 1.08Å | 1.10Å | |
| N1' | C11 | sing | 1.35Å | 1.43Å | |
| N1' | C2B | sing | 1.47Å | 1.50Å | |
| N1' | C6B | sing | 1.47Å | 1.51Å | |
| C11 | O3 | doub | 1.21Å | 1.23Å | |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C2B | C3B | sing | 1.53Å | 1.51Å | |
| C2B | H2'1 | sing | 1.09Å | 1.11Å | |
| C2B | H2'2 | sing | 1.09Å | 1.12Å | |
| C3B | N4' | sing | 1.47Å | 1.49Å | |
| C3B | H3'1 | sing | 1.09Å | 1.12Å | |
| C3B | H3'2 | sing | 1.09Å | 1.12Å | |
| N4' | C5B | sing | 1.47Å | 1.50Å | |
| C5B | C6B | sing | 1.53Å | 1.53Å | |
| C5B | H5'1 | sing | 1.09Å | 1.11Å | |
| C5B | H5'2 | sing | 1.09Å | 1.11Å | |
| C6B | H6'1 | sing | 1.09Å | 1.11Å | |
| C6B | H6'2 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C8 | 109.1° | 112.2° |
| C2 | N1 | HN1 | 125.6° | 123.9° |
| N1 | C2 | O2 | 120.4° | 126.4° |
| N1 | C2 | C3 | 110.4° | 107.1° |
| C8 | N1 | HN1 | 125.4° | 123.8° |
| N1 | C8 | C7 | 130.2° | 130.8° |
| N1 | C8 | C9 | 107.5° | 110.2° |
| O2 | C2 | C3 | 129.2° | 126.5° |
| C2 | C3 | C9 | 105.7° | 104.2° |
| C2 | C3 | C10 | 129.4° | 110.5° |
| C2 | C3 | H3 | 116.7° | 110.5° |
| C9 | C3 | C10 | 125.0° | 110.5° |
| C9 | C3 | H3 | 137.6° | 110.6° |
| C3 | C9 | C4 | 133.8° | 133.1° |
| C3 | C9 | C8 | 107.4° | 106.2° |
| C10 | C3 | H3 | 12.8° | 110.4° |
| C3 | C10 | C1' | 127.0° | 109.5° |
| C3 | C10 | H101 | 106.0° | 109.4° |
| C3 | C10 | H102 | 106.0° | 109.5° |
| C5 | C4 | C9 | 118.8° | 120.0° |
| C5 | C4 | H4 | 120.0° | 120.1° |
| C4 | C5 | C6 | 121.1° | 119.8° |
| C4 | C5 | H5 | 118.8° | 120.1° |
| C9 | C4 | H4 | 121.2° | 119.9° |
| C4 | C9 | C8 | 118.8° | 120.7° |
| C6 | C5 | H5 | 120.1° | 120.1° |
| C5 | C6 | C7 | 121.6° | 120.4° |
| C5 | C6 | H6 | 120.5° | 119.8° |
| C7 | C6 | H6 | 117.9° | 119.8° |
| C6 | C7 | C8 | 117.5° | 120.1° |
| C6 | C7 | H7 | 120.3° | 119.9° |
| C8 | C7 | H7 | 122.2° | 119.9° |
| C7 | C8 | C9 | 122.3° | 119.0° |
| C1' | C10 | H101 | 106.1° | 109.5° |
| C1' | C10 | H102 | 106.1° | 109.5° |
| C10 | C1' | C2' | 119.5° | 119.9° |
| C10 | C1' | C6' | 121.8° | 119.9° |
| H101 | C10 | H102 | 103.4° | 109.4° |
| C2' | C1' | C6' | 118.6° | 120.1° |
| C1' | C2' | C3' | 120.8° | 120.1° |
| C1' | C2' | H2' | 119.3° | 120.0° |
| C1' | C6' | C5' | 120.5° | 120.1° |
| C1' | C6' | H6' | 119.4° | 119.9° |
| C3' | C2' | H2' | 119.9° | 120.0° |
| C2' | C3' | C4' | 120.8° | 119.9° |
| C2' | C3' | H3' | 119.8° | 120.0° |
| C4' | C3' | H3' | 119.4° | 120.0° |
| C3' | C4' | C5' | 118.1° | 119.8° |
| C3' | C4' | N4' | 120.9° | 120.1° |
| C5' | C4' | N4' | 121.0° | 120.1° |
| C4' | C5' | C6' | 121.1° | 119.9° |
| C4' | C5' | H5' | 119.4° | 120.0° |
| C4' | N4' | C3B | 120.1° | 106.7° |
| C4' | N4' | C5B | 120.7° | 106.7° |
| C6' | C5' | H5' | 119.5° | 120.1° |
| C5' | C6' | H6' | 120.1° | 119.9° |
| C11 | N1' | C2B | 120.3° | 121.0° |
| C11 | N1' | C6B | 121.3° | 121.1° |
| N1' | C11 | O3 | 127.3° | 120.0° |
| N1' | C11 | H11 | 124.9° | 120.0° |
| C2B | N1' | C6B | 113.5° | 117.9° |
| N1' | C2B | C3B | 116.1° | 108.4° |
| N1' | C2B | H2'1 | 109.8° | 109.6° |
| N1' | C2B | H2'2 | 109.8° | 109.7° |
| N1' | C6B | C5B | 116.4° | 108.6° |
| N1' | C6B | H6'1 | 109.7° | 109.8° |
| N1' | C6B | H6'2 | 109.7° | 109.3° |
| O3 | C11 | H11 | 107.8° | 120.0° |
| C3B | C2B | H2'1 | 109.8° | 109.7° |
| C3B | C2B | H2'2 | 109.8° | 109.7° |
| C2B | C3B | N4' | 115.2° | 109.6° |
| C2B | C3B | H3'1 | 110.1° | 109.4° |
| C2B | C3B | H3'2 | 110.1° | 109.5° |
| H2'1 | C2B | H2'2 | 100.4° | 109.7° |
| N4' | C3B | H3'1 | 110.1° | 109.5° |
| N4' | C3B | H3'2 | 110.1° | 109.5° |
| C3B | N4' | C5B | 113.5° | 107.4° |
| H3'1 | C3B | H3'2 | 100.1° | 109.4° |
| N4' | C5B | C6B | 115.9° | 109.7° |
| N4' | C5B | H5'1 | 109.8° | 109.5° |
| N4' | C5B | H5'2 | 109.8° | 109.5° |
| C6B | C5B | H5'1 | 109.9° | 109.5° |
| C6B | C5B | H5'2 | 109.9° | 109.3° |
| C5B | C6B | H6'1 | 109.7° | 109.7° |
| C5B | C6B | H6'2 | 109.7° | 109.7° |
| H5'1 | C5B | H5'2 | 100.3° | 109.4° |
| H6'1 | C6B | H6'2 | 100.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C8 | HN1 | 180.0° | 179.9° |
| N1 | C2 | O2 | C3 | 178.9° | 179.9° |
| N1 | C2 | C3 | C9 | 0.9° | 0.1° |
| N1 | C2 | C3 | C10 | 178.7° | 118.7° |
| N1 | C2 | C3 | H3 | 179.3° | 118.9° |
| C2 | N1 | C8 | C7 | 179.6° | 180.0° |
| C2 | N1 | C8 | C9 | 0.4° | 0.0° |
| C8 | N1 | C2 | O2 | 179.9° | 180.0° |
| C8 | N1 | C2 | C3 | 0.9° | 0.1° |
| N1 | C8 | C9 | C3 | 0.1° | 0.1° |
| N1 | C8 | C9 | C4 | 179.5° | 179.8° |
| N1 | C8 | C7 | C6 | 178.7° | 180.0° |
| N1 | C8 | C7 | C9 | 179.1° | 180.0° |
| N1 | C8 | C7 | H7 | 1.3° | 0.1° |
| HN1 | N1 | C2 | O2 | 0.1° | 0.1° |
| HN1 | N1 | C2 | C3 | 179.2° | 180.0° |
| HN1 | N1 | C8 | C7 | 0.5° | 0.1° |
| HN1 | N1 | C8 | C9 | 179.6° | 179.9° |
| O2 | C2 | C3 | C9 | 179.9° | 180.0° |
| O2 | C2 | C3 | C10 | 0.3° | 61.3° |
| O2 | C2 | C3 | H3 | 1.7° | 61.2° |
| C2 | C3 | C9 | C10 | 179.6° | 118.7° |
| C2 | C3 | C9 | H3 | 177.9° | 118.7° |
| C2 | C3 | C10 | H3 | 7.9° | 122.5° |
| C2 | C3 | C9 | C4 | 179.8° | 179.8° |
| C2 | C3 | C9 | C8 | 0.6° | 0.1° |
| C2 | C3 | C10 | C1' | 28.6° | 63.3° |
| C2 | C3 | C10 | H101 | 153.8° | 56.7° |
| C2 | C3 | C10 | H102 | 96.7° | 176.7° |
| C9 | C3 | C10 | H3 | 172.6° | 122.6° |
| C3 | C9 | C4 | C5 | 178.6° | 179.9° |
| C3 | C9 | C4 | C8 | 179.1° | 179.7° |
| C3 | C9 | C4 | H4 | 1.4° | 0.2° |
| C3 | C9 | C8 | C7 | 179.1° | 179.9° |
| C9 | C3 | C10 | C1' | 151.9° | 178.1° |
| C9 | C3 | C10 | H101 | 26.6° | 58.1° |
| C9 | C3 | C10 | H102 | 82.9° | 61.8° |
| C10 | C3 | C9 | C4 | 0.2° | 61.1° |
| C10 | C3 | C9 | C8 | 179.0° | 118.6° |
| C3 | C10 | C1' | H101 | 125.2° | 120.0° |
| C3 | C10 | C1' | H102 | 125.2° | 120.1° |
| C3 | C10 | H101 | H102 | 111.3° | 120.0° |
| C3 | C10 | C1' | C2' | 164.8° | 90.1° |
| C3 | C10 | C1' | C6' | 15.7° | 90.0° |
| H3 | C3 | C9 | C4 | 2.3° | 61.4° |
| H3 | C3 | C9 | C8 | 178.6° | 118.8° |
| H3 | C3 | C10 | C1' | 20.7° | 59.3° |
| H3 | C3 | C10 | H101 | 146.0° | 179.3° |
| H3 | C3 | C10 | H102 | 104.6° | 60.8° |
| C5 | C4 | C9 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.4° | 0.1° |
| C4 | C5 | C6 | H6 | 179.6° | 180.0° |
| C5 | C4 | C9 | C8 | 0.5° | 0.1° |
| C9 | C4 | C5 | C6 | 0.2° | 0.0° |
| C9 | C4 | C5 | H5 | 179.9° | 179.9° |
| C4 | C9 | C8 | C7 | 0.2° | 0.1° |
| H4 | C4 | C5 | C6 | 179.8° | 180.0° |
| H4 | C4 | C5 | H5 | 0.2° | 0.1° |
| H4 | C4 | C9 | C8 | 179.5° | 179.9° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.6° | 0.1° |
| C5 | C6 | C7 | H7 | 179.4° | 180.0° |
| H5 | C5 | C6 | C7 | 179.6° | 180.0° |
| H5 | C5 | C6 | H6 | 0.4° | 0.1° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.3° | 0.0° |
| H6 | C6 | C7 | C8 | 179.3° | 180.0° |
| H6 | C6 | C7 | H7 | 0.6° | 0.1° |
| H7 | C7 | C8 | C9 | 179.7° | 179.9° |
| C1' | C10 | H101 | H102 | 111.4° | 120.0° |
| C10 | C1' | C2' | C6' | 179.5° | 179.9° |
| C10 | C1' | C2' | C3' | 179.7° | 180.0° |
| C10 | C1' | C2' | H2' | 0.3° | 0.0° |
| C10 | C1' | C6' | C5' | 179.6° | 179.7° |
| C10 | C1' | C6' | H6' | 0.4° | 0.0° |
| H101 | C10 | C1' | C2' | 39.6° | 149.9° |
| H101 | C10 | C1' | C6' | 140.9° | 30.0° |
| H102 | C10 | C1' | C2' | 69.9° | 30.0° |
| H102 | C10 | C1' | C6' | 109.6° | 149.9° |
| C1' | C2' | C3' | H2' | 180.0° | 180.0° |
| C1' | C2' | C3' | C4' | 0.2° | 0.0° |
| C1' | C2' | C3' | H3' | 179.8° | 180.0° |
| C2' | C1' | C6' | C5' | 0.1° | 0.3° |
| C2' | C1' | C6' | H6' | 179.9° | 180.0° |
| C6' | C1' | C2' | C3' | 0.2° | 0.1° |
| C6' | C1' | C2' | H2' | 179.8° | 179.9° |
| C1' | C6' | C5' | C4' | 0.1° | 0.5° |
| C1' | C6' | C5' | H6' | 180.0° | 179.7° |
| C1' | C6' | C5' | H5' | 180.0° | 179.9° |
| C2' | C3' | C4' | H3' | 180.0° | 180.0° |
| C2' | C3' | C4' | C5' | 0.0° | 0.2° |
| C2' | C3' | C4' | N4' | 179.9° | 180.0° |
| H2' | C2' | C3' | C4' | 179.8° | 180.0° |
| H2' | C2' | C3' | H3' | 0.2° | 0.1° |
| C3' | C4' | C5' | N4' | 179.9° | 179.8° |
| C3' | C4' | C5' | C6' | 0.1° | 0.4° |
| C3' | C4' | C5' | H5' | 180.0° | 180.0° |
| C3' | C4' | N4' | C3B | 170.7° | 179.9° |
| C3' | C4' | N4' | C5B | 18.9° | 65.4° |
| H3' | C3' | C4' | C5' | 180.0° | 179.8° |
| H3' | C3' | C4' | N4' | 0.1° | 0.0° |
| C4' | C5' | C6' | H5' | 180.0° | 179.6° |
| C4' | C5' | C6' | H6' | 179.9° | 179.8° |
| C5' | C4' | N4' | C3B | 9.4° | 0.2° |
| C5' | C4' | N4' | C5B | 161.3° | 114.8° |
| N4' | C4' | C5' | C6' | 179.8° | 179.8° |
| N4' | C4' | C5' | H5' | 0.2° | 0.2° |
| C4' | N4' | C3B | C2B | 161.3° | 179.0° |
| C4' | N4' | C3B | C5B | 153.7° | 114.1° |
| C4' | N4' | C3B | H3'1 | 36.0° | 59.0° |
| C4' | N4' | C3B | H3'2 | 73.4° | 60.9° |
| C4' | N4' | C5B | C6B | 164.7° | 179.1° |
| C4' | N4' | C5B | H5'1 | 39.4° | 59.0° |
| C4' | N4' | C5B | H5'2 | 70.0° | 60.9° |
| H5' | C5' | C6' | H6' | 0.0° | 0.2° |
| C11 | N1' | C2B | C6B | 155.7° | 179.6° |
| N1' | C11 | O3 | H11 | 180.0° | 179.7° |
| C11 | N1' | C2B | C3B | 162.2° | 131.0° |
| C11 | N1' | C2B | H2'1 | 72.6° | 109.4° |
| C11 | N1' | C2B | H2'2 | 36.9° | 11.1° |
| C11 | N1' | C6B | C5B | 165.8° | 131.0° |
| C11 | N1' | C6B | H6'1 | 40.5° | 11.1° |
| C11 | N1' | C6B | H6'2 | 68.9° | 109.3° |
| C2B | N1' | C11 | O3 | 153.6° | 179.9° |
| C2B | N1' | C11 | H11 | 26.4° | 0.4° |
| N1' | C2B | C3B | H2'1 | 125.3° | 119.7° |
| N1' | C2B | C3B | H2'2 | 125.3° | 119.8° |
| N1' | C2B | H2'1 | H2'2 | 115.6° | 120.6° |
| N1' | C2B | C3B | N4' | 46.3° | 55.9° |
| N1' | C2B | C3B | H3'1 | 171.6° | 176.0° |
| N1' | C2B | C3B | H3'2 | 79.0° | 64.2° |
| C2B | N1' | C6B | C5B | 38.8° | 48.6° |
| C2B | N1' | C6B | H6'1 | 164.1° | 168.5° |
| C2B | N1' | C6B | H6'2 | 86.5° | 71.1° |
| C6B | N1' | C11 | O3 | 0.2° | 0.3° |
| C6B | N1' | C11 | H11 | 179.9° | 180.0° |
| C6B | N1' | C2B | C3B | 42.1° | 48.6° |
| C6B | N1' | C2B | H2'1 | 83.1° | 71.0° |
| C6B | N1' | C2B | H2'2 | 167.4° | 168.5° |
| N1' | C6B | C5B | N4' | 39.6° | 55.7° |
| N1' | C6B | C5B | H6'1 | 125.3° | 120.0° |
| N1' | C6B | C5B | H6'2 | 125.2° | 119.5° |
| N1' | C6B | C5B | H5'1 | 164.8° | 175.9° |
| N1' | C6B | C5B | H5'2 | 85.7° | 64.3° |
| N1' | C6B | H6'1 | H6'2 | 115.5° | 120.2° |
| C3B | C2B | H2'1 | H2'2 | 115.5° | 120.5° |
| C2B | C3B | N4' | H3'1 | 125.3° | 120.0° |
| C2B | C3B | N4' | H3'2 | 125.3° | 120.1° |
| C2B | C3B | H3'1 | H3'2 | 116.0° | 119.9° |
| C2B | C3B | N4' | C5B | 45.0° | 66.9° |
| H2'1 | C2B | C3B | N4' | 79.0° | 63.7° |
| H2'1 | C2B | C3B | H3'1 | 46.3° | 56.3° |
| H2'1 | C2B | C3B | H3'2 | 155.7° | 176.2° |
| H2'2 | C2B | C3B | N4' | 171.6° | 175.8° |
| H2'2 | C2B | C3B | H3'1 | 63.1° | 64.2° |
| H2'2 | C2B | C3B | H3'2 | 46.3° | 55.7° |
| N4' | C3B | H3'1 | H3'2 | 115.9° | 120.0° |
| C3B | N4' | C5B | C6B | 41.8° | 66.8° |
| C3B | N4' | C5B | H5'1 | 167.1° | 173.1° |
| C3B | N4' | C5B | H5'2 | 83.5° | 53.2° |
| H3'1 | C3B | N4' | C5B | 170.3° | 173.1° |
| H3'2 | C3B | N4' | C5B | 80.3° | 53.2° |
| N4' | C5B | C6B | H5'1 | 125.2° | 120.1° |
| N4' | C5B | C6B | H5'2 | 125.3° | 120.1° |
| N4' | C5B | H5'1 | H5'2 | 115.6° | 120.0° |
| N4' | C5B | C6B | H6'1 | 164.9° | 175.7° |
| N4' | C5B | C6B | H6'2 | 85.6° | 63.7° |
| C6B | C5B | H5'1 | H5'2 | 115.7° | 119.8° |
| C5B | C6B | H6'1 | H6'2 | 115.5° | 120.6° |
| H5'1 | C5B | C6B | H6'1 | 69.9° | 64.2° |
| H5'1 | C5B | C6B | H6'2 | 39.6° | 56.4° |
| H5'2 | C5B | C6B | H6'1 | 39.6° | 55.7° |
| H5'2 | C5B | C6B | H6'2 | 149.1° | 176.2° |
