AEN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.36Å | 1.40Å | Aromatic |
| C1 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| C1 | S | sing | 1.76Å | 1.79Å | |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.36Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C10 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | N6' | sing | 1.39Å | 1.40Å | |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | doub | 1.36Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | sing | 1.41Å | 1.40Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | doub | 1.42Å | 1.40Å | Aromatic |
| C1' | C2' | sing | 1.51Å | 1.51Å | |
| C1' | H1'1 | sing | 1.09Å | 1.12Å | |
| C1' | H1'2 | sing | 1.09Å | 1.11Å | |
| C1' | H1'3 | sing | 1.09Å | 1.11Å | |
| C2' | O2' | doub | 1.21Å | 1.23Å | |
| C2' | N3' | sing | 1.35Å | 1.34Å | |
| N3' | C4' | sing | 1.46Å | 1.46Å | |
| N3' | HN'3 | sing | 0.97Å | 1.02Å | |
| C4' | C5' | sing | 1.53Å | 1.54Å | |
| C4' | H4'1 | sing | 1.09Å | 1.11Å | |
| C4' | H4'2 | sing | 1.09Å | 1.11Å | |
| C5' | N6' | sing | 1.46Å | 1.47Å | |
| C5' | H5'1 | sing | 1.09Å | 1.12Å | |
| C5' | H5'2 | sing | 1.09Å | 1.12Å | |
| N6' | HN'6 | sing | 0.97Å | 1.02Å | |
| S | O1S | doub | 1.42Å | 1.52Å | |
| S | O2S | doub | 1.42Å | 1.51Å | |
| S | O3S | sing | 1.52Å | 1.50Å | |
| O3S | HOS3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C9 | 119.9° | 119.6° |
| C2 | C1 | S | 117.1° | 120.2° |
| C1 | C2 | C3 | 120.7° | 121.0° |
| C1 | C2 | H2 | 119.5° | 119.5° |
| C9 | C1 | S | 123.0° | 120.2° |
| C1 | C9 | C8 | 122.0° | 121.2° |
| C1 | C9 | C10 | 119.1° | 119.4° |
| C1 | S | O1S | 106.1° | 105.8° |
| C1 | S | O2S | 106.3° | 105.7° |
| C1 | S | O3S | 120.0° | 107.4° |
| C3 | C2 | H2 | 119.8° | 119.5° |
| C2 | C3 | C4 | 119.4° | 120.9° |
| C2 | C3 | H3 | 120.4° | 119.6° |
| C4 | C3 | H3 | 120.1° | 119.5° |
| C3 | C4 | C10 | 120.1° | 119.7° |
| C3 | C4 | H4 | 119.8° | 120.2° |
| C10 | C4 | H4 | 120.1° | 120.2° |
| C4 | C10 | C5 | 118.3° | 121.2° |
| C4 | C10 | C9 | 120.8° | 119.4° |
| C6 | C5 | C10 | 119.0° | 119.4° |
| C6 | C5 | N6' | 121.2° | 120.2° |
| C5 | C6 | C7 | 121.1° | 120.7° |
| C5 | C6 | H6 | 119.0° | 119.6° |
| C10 | C5 | N6' | 119.8° | 120.4° |
| C5 | C10 | C9 | 120.9° | 119.4° |
| C5 | N6' | C5' | 118.8° | 120.1° |
| C5 | N6' | HN'6 | 108.9° | 120.0° |
| C7 | C6 | H6 | 119.9° | 119.6° |
| C6 | C7 | C8 | 119.5° | 121.1° |
| C6 | C7 | H7 | 120.5° | 119.5° |
| C8 | C7 | H7 | 120.0° | 119.4° |
| C7 | C8 | C9 | 120.6° | 120.0° |
| C7 | C8 | H8 | 119.2° | 120.1° |
| C9 | C8 | H8 | 120.2° | 119.9° |
| C8 | C9 | C10 | 119.0° | 119.4° |
| C2' | C1' | H1'1 | 111.0° | 109.5° |
| C2' | C1' | H1'2 | 111.7° | 109.4° |
| C2' | C1' | H1'3 | 111.7° | 109.4° |
| C1' | C2' | O2' | 111.0° | 120.0° |
| C1' | C2' | N3' | 126.2° | 120.0° |
| H1'1 | C1' | H1'2 | 111.6° | 109.5° |
| H1'1 | C1' | H1'3 | 111.6° | 109.5° |
| H1'2 | C1' | H1'3 | 98.8° | 109.5° |
| O2' | C2' | N3' | 122.7° | 120.0° |
| C2' | N3' | C4' | 120.4° | 120.0° |
| C2' | N3' | HN'3 | 115.7° | 119.9° |
| C4' | N3' | HN'3 | 123.9° | 120.0° |
| N3' | C4' | C5' | 105.1° | 109.5° |
| N3' | C4' | H4'1 | 113.9° | 109.4° |
| N3' | C4' | H4'2 | 113.8° | 109.5° |
| C5' | C4' | H4'1 | 113.8° | 109.5° |
| C5' | C4' | H4'2 | 113.9° | 109.5° |
| C4' | C5' | N6' | 116.8° | 109.5° |
| C4' | C5' | H5'1 | 109.6° | 109.4° |
| C4' | C5' | H5'2 | 109.6° | 109.5° |
| H4'1 | C4' | H4'2 | 96.7° | 109.5° |
| N6' | C5' | H5'1 | 109.6° | 109.5° |
| N6' | C5' | H5'2 | 109.6° | 109.5° |
| C5' | N6' | HN'6 | 108.9° | 120.0° |
| H5'1 | C5' | H5'2 | 100.5° | 109.4° |
| O1S | S | O2S | 104.4° | 125.4° |
| O1S | S | O3S | 107.7° | 105.7° |
| O2S | S | O3S | 111.1° | 105.7° |
| S | O3S | HOS3 | 120.0° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C9 | S | 178.0° | 179.4° |
| C1 | C2 | C3 | H2 | 179.9° | 179.7° |
| C1 | C2 | C3 | C4 | 1.0° | 0.3° |
| C1 | C2 | C3 | H3 | 178.9° | 179.7° |
| C2 | C1 | C9 | C8 | 179.8° | 179.8° |
| C2 | C1 | C9 | C10 | 0.8° | 0.6° |
| C2 | C1 | S | O1S | 92.7° | 14.3° |
| C2 | C1 | S | O2S | 18.1° | 149.2° |
| C2 | C1 | S | O3S | 145.2° | 98.3° |
| C9 | C1 | C2 | C3 | 0.1° | 0.6° |
| C9 | C1 | C2 | H2 | 179.9° | 179.7° |
| C1 | C9 | C10 | C4 | 0.8° | 0.3° |
| C1 | C9 | C10 | C5 | 178.2° | 179.8° |
| C1 | C9 | C8 | C7 | 179.3° | 179.9° |
| C1 | C9 | C8 | C10 | 179.0° | 179.6° |
| C1 | C9 | C8 | H8 | 0.7° | 0.1° |
| C9 | C1 | S | O1S | 85.4° | 165.1° |
| C9 | C1 | S | O2S | 163.8° | 30.2° |
| C9 | C1 | S | O3S | 36.7° | 82.3° |
| S | C1 | C2 | C3 | 178.0° | 180.0° |
| S | C1 | C2 | H2 | 1.9° | 0.3° |
| S | C1 | C9 | C8 | 2.2° | 0.4° |
| S | C1 | C9 | C10 | 178.8° | 180.0° |
| C1 | S | O1S | O2S | 112.1° | 123.2° |
| C1 | S | O1S | O3S | 129.7° | 113.7° |
| C1 | S | O2S | O3S | 132.2° | 113.7° |
| C1 | S | O3S | HOS3 | 180.0° | 179.9° |
| C2 | C3 | C4 | H3 | 179.9° | 180.0° |
| C2 | C3 | C4 | C10 | 1.0° | 0.0° |
| C2 | C3 | C4 | H4 | 179.0° | 180.0° |
| H2 | C2 | C3 | C4 | 179.0° | 180.0° |
| H2 | C2 | C3 | H3 | 1.0° | 0.0° |
| C3 | C4 | C10 | H4 | 180.0° | 180.0° |
| C3 | C4 | C10 | C5 | 179.1° | 179.5° |
| C3 | C4 | C10 | C9 | 0.1° | 0.1° |
| H3 | C3 | C4 | C10 | 178.9° | 180.0° |
| H3 | C3 | C4 | H4 | 1.0° | 0.0° |
| C4 | C10 | C5 | C6 | 179.8° | 180.0° |
| C4 | C10 | C5 | C9 | 179.0° | 179.4° |
| C4 | C10 | C5 | N6' | 0.0° | 0.2° |
| C4 | C10 | C9 | C8 | 179.8° | 180.0° |
| H4 | C4 | C10 | C5 | 0.9° | 0.5° |
| H4 | C4 | C10 | C9 | 179.9° | 179.9° |
| C6 | C5 | C10 | N6' | 179.8° | 179.8° |
| C5 | C6 | C7 | H6 | 179.9° | 180.0° |
| C5 | C6 | C7 | C8 | 0.6° | 0.1° |
| C5 | C6 | C7 | H7 | 179.4° | 180.0° |
| C6 | C5 | C10 | C9 | 1.2° | 0.6° |
| C6 | C5 | N6' | C5' | 4.0° | 0.0° |
| C6 | C5 | N6' | HN'6 | 129.3° | 180.0° |
| C10 | C5 | C6 | C7 | 0.5° | 0.2° |
| C10 | C5 | C6 | H6 | 179.5° | 179.7° |
| C5 | C10 | C9 | C8 | 0.8° | 0.6° |
| C10 | C5 | N6' | C5' | 176.3° | 179.7° |
| C10 | C5 | N6' | HN'6 | 51.0° | 0.2° |
| N6' | C5 | C6 | C7 | 179.8° | 180.0° |
| N6' | C5 | C6 | H6 | 0.3° | 0.0° |
| N6' | C5 | C10 | C9 | 179.1° | 179.6° |
| C5 | N6' | C5' | C4' | 82.4° | 180.0° |
| C5 | N6' | C5' | HN'6 | 125.3° | 180.0° |
| C5 | N6' | C5' | H5'1 | 152.3° | 60.0° |
| C5 | N6' | C5' | H5'2 | 42.9° | 59.9° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 1.0° | 0.0° |
| C6 | C7 | C8 | H8 | 179.0° | 179.9° |
| H6 | C6 | C7 | C8 | 179.5° | 179.9° |
| H6 | C6 | C7 | H7 | 0.6° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.3° | 0.3° |
| H7 | C7 | C8 | C9 | 179.0° | 179.9° |
| H7 | C7 | C8 | H8 | 1.0° | 0.0° |
| H8 | C8 | C9 | C10 | 179.7° | 179.7° |
| C2' | C1' | H1'1 | H1'2 | 125.2° | 120.0° |
| C2' | C1' | H1'1 | H1'3 | 125.3° | 120.0° |
| C2' | C1' | H1'2 | H1'3 | 117.6° | 119.9° |
| C1' | C2' | O2' | N3' | 175.9° | 180.0° |
| C1' | C2' | N3' | C4' | 179.5° | 180.0° |
| C1' | C2' | N3' | HN'3 | 0.6° | 0.0° |
| H1'1 | C1' | H1'2 | H1'3 | 117.6° | 120.0° |
| H1'1 | C1' | C2' | O2' | 180.0° | 0.0° |
| H1'1 | C1' | C2' | N3' | 4.3° | 180.0° |
| H1'2 | C1' | C2' | O2' | 54.8° | 120.0° |
| H1'2 | C1' | C2' | N3' | 129.5° | 60.0° |
| H1'3 | C1' | C2' | O2' | 54.8° | 120.1° |
| H1'3 | C1' | C2' | N3' | 120.9° | 60.0° |
| O2' | C2' | N3' | C4' | 4.2° | 0.0° |
| O2' | C2' | N3' | HN'3 | 175.8° | 180.0° |
| C2' | N3' | C4' | HN'3 | 180.0° | 180.0° |
| C2' | N3' | C4' | C5' | 127.7° | 180.0° |
| C2' | N3' | C4' | H4'1 | 107.1° | 60.0° |
| C2' | N3' | C4' | H4'2 | 2.5° | 59.9° |
| N3' | C4' | C5' | H4'1 | 125.2° | 120.0° |
| N3' | C4' | C5' | H4'2 | 125.2° | 120.0° |
| N3' | C4' | H4'1 | H4'2 | 119.8° | 119.9° |
| N3' | C4' | C5' | N6' | 71.3° | NaN° |
| N3' | C4' | C5' | H5'1 | 54.0° | 60.0° |
| N3' | C4' | C5' | H5'2 | 163.4° | 60.0° |
| HN'3 | N3' | C4' | C5' | 52.2° | 0.0° |
| HN'3 | N3' | C4' | H4'1 | 73.0° | 120.0° |
| HN'3 | N3' | C4' | H4'2 | 177.5° | 120.0° |
| C5' | C4' | H4'1 | H4'2 | 119.8° | 120.0° |
| C4' | C5' | N6' | H5'1 | 125.3° | 120.0° |
| C4' | C5' | N6' | H5'2 | 125.3° | 120.1° |
| C4' | C5' | H5'1 | H5'2 | 115.4° | 120.0° |
| C4' | C5' | N6' | HN'6 | 42.9° | 0.0° |
| H4'1 | C4' | C5' | N6' | 163.5° | 60.0° |
| H4'1 | C4' | C5' | H5'1 | 71.2° | 179.9° |
| H4'1 | C4' | C5' | H5'2 | 38.2° | 60.0° |
| H4'2 | C4' | C5' | N6' | 53.9° | 60.0° |
| H4'2 | C4' | C5' | H5'1 | 179.2° | 60.1° |
| H4'2 | C4' | C5' | H5'2 | 71.3° | 180.0° |
| N6' | C5' | H5'1 | H5'2 | 115.3° | 120.0° |
| H5'1 | C5' | N6' | HN'6 | 82.4° | 120.0° |
| H5'2 | C5' | N6' | HN'6 | 168.2° | 120.0° |
| O1S | S | O2S | O3S | 115.8° | 123.1° |
| O1S | S | O3S | HOS3 | 58.6° | 67.4° |
| O2S | S | O3S | HOS3 | 55.2° | 67.4° |
