EHX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C8 | C8A | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| N9 | C8A | sing | 1.38Å | 1.38Å | |
| N9 | C9A | sing | 1.46Å | 1.48Å | |
| C8A | C4B | sing | 1.42Å | 1.50Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C9A | C1 | sing | 1.52Å | 1.52Å | |
| C9A | C4A | sing | 1.52Å | 1.48Å | |
| C9A | O11 | sing | 1.43Å | 1.43Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C4B | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C4B | C4A | sing | 1.45Å | 1.48Å | |
| O1 | O11 | sing | 1.47Å | 1.36Å | |
| C4A | C4 | doub | 1.34Å | 1.47Å | |
| C2 | C3 | doub | 1.33Å | 1.34Å | |
| C4 | C3 | sing | 1.47Å | 1.47Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| O1 | H4 | sing | 0.97Å | 0.95Å | |
| N9 | H5 | sing | 0.97Å | 1.00Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C4 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C8 | C8A | 119.1° | 117.4° |
| C8 | C7 | C6 | 121.9° | 122.2° |
| C7 | C8 | H6 | 120.5° | 121.4° |
| C8 | C7 | H7 | 119.0° | 118.9° |
| C8 | C8A | N9 | 134.0° | 128.6° |
| C8 | C8A | C4B | 117.6° | 120.4° |
| C8A | C8 | H6 | 120.4° | 121.3° |
| C7 | C6 | C5 | 121.6° | 121.7° |
| C6 | C7 | H7 | 119.1° | 118.9° |
| C7 | C6 | H8 | 119.2° | 119.2° |
| C8A | N9 | C9A | 113.0° | 108.5° |
| N9 | C8A | C4B | 108.4° | 111.0° |
| C8A | N9 | H5 | 108.6° | 125.7° |
| N9 | C9A | C1 | 123.5° | 113.5° |
| N9 | C9A | C4A | 102.4° | 105.1° |
| N9 | C9A | O11 | 106.9° | 109.9° |
| C9A | N9 | H5 | 108.6° | 125.7° |
| C8A | C4B | C5 | 121.8° | 121.3° |
| C8A | C4B | C4A | 104.2° | 108.2° |
| C6 | C5 | C4B | 118.0° | 117.0° |
| C6 | C5 | H1 | 121.0° | 121.5° |
| C5 | C6 | H8 | 119.2° | 119.1° |
| C1 | C9A | C4A | 117.5° | 107.8° |
| C1 | C9A | O11 | 101.7° | 109.9° |
| C9A | C1 | C2 | 111.5° | 108.6° |
| C9A | C1 | H12 | 109.0° | 109.6° |
| C9A | C1 | H9 | 109.0° | 109.6° |
| C4A | C9A | O11 | 102.5° | 110.5° |
| C9A | C4A | C4B | 110.9° | 105.3° |
| C9A | C4A | C4 | 118.0° | 122.7° |
| C9A | O11 | O1 | 119.2° | 114.0° |
| C1 | C2 | C3 | 124.0° | 121.9° |
| C1 | C2 | H3 | 118.0° | 119.0° |
| C2 | C1 | H12 | 109.0° | 109.6° |
| C2 | C1 | H9 | 108.9° | 109.7° |
| C5 | C4B | C4A | 133.9° | 130.5° |
| C4B | C5 | H1 | 121.0° | 121.5° |
| C4B | C4A | C4 | 131.0° | 131.8° |
| O11 | O1 | H4 | 109.5° | 114.0° |
| C4A | C4 | C3 | 117.4° | 116.5° |
| C4A | C4 | H10 | 121.3° | 121.8° |
| C2 | C3 | C4 | 122.2° | 120.2° |
| C2 | C3 | H2 | 118.9° | 119.9° |
| C3 | C2 | H3 | 118.0° | 119.1° |
| C4 | C3 | H2 | 118.9° | 119.9° |
| C3 | C4 | H10 | 121.3° | 121.8° |
| H12 | C1 | H9 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C8 | C8A | H6 | 180.0° | 179.7° |
| C8 | C7 | C6 | H7 | 180.0° | 179.7° |
| C7 | C8 | C8A | N9 | 178.1° | 179.3° |
| C7 | C8 | C8A | C4B | 0.4° | 0.5° |
| C8 | C7 | C6 | C5 | 0.3° | 0.4° |
| C8 | C7 | C6 | H8 | 179.7° | 179.5° |
| C8A | C8 | C7 | C6 | 0.1° | 0.3° |
| C8 | C8A | N9 | C4B | 177.8° | 179.8° |
| C8 | C8A | N9 | C9A | 175.5° | 173.0° |
| C8 | C8A | C4B | C5 | 0.5° | 1.2° |
| C8 | C8A | C4B | C4A | 178.6° | 177.9° |
| C8 | C8A | N9 | H5 | 55.0° | 7.0° |
| C8A | C8 | C7 | H7 | 179.9° | 180.0° |
| C7 | C6 | C5 | H8 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4B | 0.2° | 0.3° |
| C7 | C6 | C5 | H1 | 179.8° | 180.0° |
| C6 | C7 | C8 | H6 | 179.9° | 180.0° |
| C8A | N9 | C9A | H5 | 120.5° | 180.0° |
| C8A | N9 | C9A | C1 | 145.4° | 130.0° |
| C8A | N9 | C9A | C4A | 9.9° | 12.5° |
| C8A | N9 | C9A | O11 | 97.5° | 106.4° |
| N9 | C8A | C4B | C5 | 178.7° | 178.6° |
| N9 | C8A | C4B | C4A | 0.4° | 2.3° |
| N9 | C8A | C8 | H6 | 1.9° | 1.1° |
| C9A | N9 | C8A | C4B | 6.7° | 6.8° |
| N9 | C9A | C1 | C4A | 129.4° | 116.0° |
| N9 | C9A | C1 | O11 | 119.6° | 123.6° |
| N9 | C9A | C4A | O11 | 110.7° | 118.6° |
| N9 | C9A | C1 | C2 | 162.7° | 167.2° |
| N9 | C9A | C4A | C4B | 9.4° | 13.5° |
| N9 | C9A | O11 | O1 | 35.4° | 66.5° |
| N9 | C9A | C4A | C4 | 173.6° | 161.7° |
| N9 | C9A | C1 | H12 | 77.0° | 47.5° |
| N9 | C9A | C1 | H9 | 42.4° | 73.0° |
| C8A | C4B | C5 | C6 | 0.2° | 1.1° |
| C8A | C4B | C4A | C9A | 5.9° | 9.8° |
| C8A | C4B | C5 | C4A | 178.9° | 179.0° |
| C8A | C4B | C4A | C4 | 177.6° | 164.8° |
| C8A | C4B | C5 | H1 | 179.8° | 179.2° |
| C4B | C8A | N9 | H5 | 127.2° | 173.2° |
| C4B | C8A | C8 | H6 | 179.5° | 179.2° |
| C6 | C5 | C4B | H1 | 180.0° | 179.7° |
| C6 | C5 | C4B | C4A | 178.7° | 177.9° |
| C5 | C6 | C7 | H7 | 179.7° | 179.9° |
| C1 | C9A | C4A | O11 | 110.5° | 120.1° |
| C9A | C1 | C2 | H12 | 120.3° | 119.7° |
| C9A | C1 | C2 | H9 | 120.3° | 119.8° |
| C1 | C9A | C4A | C4B | 148.1° | 134.8° |
| C1 | C9A | O11 | O1 | 95.4° | 59.2° |
| C1 | C9A | C4A | C4 | 34.8° | 40.4° |
| C9A | C1 | C2 | C3 | 19.1° | 35.1° |
| C9A | C1 | C2 | H3 | 160.9° | 144.8° |
| C1 | C9A | N9 | H5 | 94.1° | 50.0° |
| C9A | C1 | H12 | H9 | 119.1° | 120.4° |
| C4A | C9A | C1 | C2 | 33.2° | 51.2° |
| C9A | C4A | C4B | C5 | 175.1° | 171.1° |
| C9A | C4A | C4B | C4 | 176.5° | 174.6° |
| C4A | C9A | O11 | O1 | 142.7° | 178.0° |
| C9A | C4A | C4 | C3 | 19.0° | 5.4° |
| C4A | C9A | N9 | H5 | 130.5° | 167.5° |
| C9A | C4A | C4 | H10 | 161.0° | 174.6° |
| C4A | C9A | C1 | H12 | 153.5° | 68.5° |
| C4A | C9A | C1 | H9 | 87.0° | 171.0° |
| O11 | C9A | C1 | C2 | 77.7° | 69.3° |
| O11 | C9A | C4A | C4B | 101.4° | 105.1° |
| O11 | C9A | C4A | C4 | 75.7° | 79.7° |
| C9A | O11 | O1 | H4 | 180.0° | 180.0° |
| O11 | C9A | N9 | H5 | 23.1° | 73.6° |
| O11 | C9A | C1 | H12 | 42.6° | 171.0° |
| O11 | C9A | C1 | H9 | 162.0° | 50.5° |
| C1 | C2 | C3 | H3 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 4.9° | 0.8° |
| C1 | C2 | C3 | H2 | 175.2° | 179.2° |
| C2 | C1 | H12 | H9 | 119.1° | 120.5° |
| C5 | C4B | C4A | C4 | 1.5° | 14.3° |
| C4B | C5 | C6 | H8 | 179.8° | 179.8° |
| C4B | C4A | C4 | C3 | 164.6° | 168.4° |
| C4A | C4B | C5 | H1 | 1.3° | 1.9° |
| C4B | C4A | C4 | H10 | 15.4° | 11.6° |
| C4A | C4 | C3 | C2 | 4.0° | 17.3° |
| C4A | C4 | C3 | H10 | 180.0° | 180.0° |
| C4A | C4 | C3 | H2 | 176.0° | 162.7° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | H10 | 176.0° | 162.7° |
| C3 | C2 | C1 | H12 | 139.4° | 84.6° |
| C3 | C2 | C1 | H9 | 101.2° | 154.9° |
| C4 | C3 | C2 | H3 | 175.1° | 179.3° |
| H1 | C5 | C6 | H8 | 0.2° | 0.1° |
| H2 | C3 | C2 | H3 | 4.8° | 0.7° |
| H2 | C3 | C4 | H10 | 4.0° | 17.3° |
| H3 | C2 | C1 | H12 | 40.6° | 95.5° |
| H3 | C2 | C1 | H9 | 78.8° | 25.0° |
| H6 | C8 | C7 | H7 | 0.1° | 0.3° |
| H7 | C7 | C6 | H8 | 0.3° | 0.2° |
