EH9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C34 | C31 | sing | 1.53Å | 1.53Å | |
| C5 | N6 | doub | 1.32Å | 1.35Å | Aromatic |
| C5 | N4 | sing | 1.32Å | 1.35Å | Aromatic |
| C31 | C30 | sing | 1.53Å | 1.55Å | |
| C30 | C28 | sing | 1.53Å | 1.54Å | |
| N6 | C1 | sing | 1.33Å | 1.38Å | Aromatic |
| N4 | C3 | doub | 1.33Å | 1.37Å | Aromatic |
| C40 | C36 | sing | 1.53Å | 1.53Å | |
| C28 | C26 | sing | 1.53Å | 1.52Å | |
| C1 | N24 | sing | 1.38Å | 1.35Å | |
| C1 | C2 | doub | 1.40Å | 1.37Å | Aromatic |
| C26 | C21 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | N13 | sing | 1.37Å | 1.37Å | Aromatic |
| C2 | N15 | sing | 1.35Å | 1.32Å | Aromatic |
| C36 | C20 | sing | 1.53Å | 1.53Å | |
| C36 | O38 | sing | 1.43Å | 1.40Å | |
| C21 | C20 | sing | 1.53Å | 1.54Å | |
| N13 | C20 | sing | 1.46Å | 1.48Å | |
| N13 | C14 | sing | 1.36Å | 1.36Å | Aromatic |
| N15 | C14 | doub | 1.30Å | 1.35Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| N24 | H241 | sing | 0.97Å | 1.00Å | |
| N24 | H242 | sing | 0.97Å | 1.00Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C34 | H341 | sing | 1.09Å | 1.10Å | |
| C34 | H342 | sing | 1.09Å | 1.10Å | |
| C34 | H343 | sing | 1.09Å | 1.10Å | |
| C36 | H36 | sing | 1.09Å | 1.10Å | |
| O38 | HO38 | sing | 0.97Å | 0.95Å | |
| C40 | H401 | sing | 1.09Å | 1.10Å | |
| C40 | H402 | sing | 1.09Å | 1.10Å | |
| C40 | H403 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C34 | C31 | C30 | 114.9° | 109.5° |
| C34 | C31 | H311 | 107.7° | 109.5° |
| C34 | C31 | H312 | 106.5° | 109.5° |
| C31 | C34 | H341 | 109.5° | 109.5° |
| C31 | C34 | H342 | 109.5° | 109.5° |
| C31 | C34 | H343 | 109.5° | 109.5° |
| N6 | C5 | N4 | 122.8° | 122.4° |
| C5 | N6 | C1 | 122.5° | 121.2° |
| N6 | C5 | H5 | 118.6° | 118.8° |
| C5 | N4 | C3 | 115.1° | 120.7° |
| N4 | C5 | H5 | 118.6° | 118.8° |
| C31 | C30 | C28 | 112.6° | 109.5° |
| C31 | C30 | H301 | 108.4° | 109.5° |
| C31 | C30 | H302 | 107.7° | 109.5° |
| C30 | C31 | H311 | 107.7° | 109.5° |
| C30 | C31 | H312 | 106.4° | 109.5° |
| C30 | C28 | C26 | 106.9° | 109.5° |
| C30 | C28 | H281 | 110.3° | 109.5° |
| C30 | C28 | H282 | 110.9° | 109.4° |
| C28 | C30 | H301 | 108.4° | 109.5° |
| C28 | C30 | H302 | 107.7° | 109.5° |
| N6 | C1 | N24 | 119.9° | 120.7° |
| N6 | C1 | C2 | 116.7° | 118.5° |
| N4 | C3 | C2 | 123.8° | 119.1° |
| N4 | C3 | N13 | 130.3° | 134.9° |
| C40 | C36 | C20 | 120.0° | 109.5° |
| C40 | C36 | O38 | 117.2° | 109.5° |
| C40 | C36 | H36 | 93.8° | 109.5° |
| C36 | C40 | H401 | 109.5° | 109.4° |
| C36 | C40 | H402 | 109.4° | 109.5° |
| C36 | C40 | H403 | 109.5° | 109.5° |
| C28 | C26 | C21 | 119.3° | 109.5° |
| C28 | C26 | H261 | 106.3° | 109.4° |
| C28 | C26 | H262 | 104.0° | 109.5° |
| C26 | C28 | H281 | 110.3° | 109.5° |
| C26 | C28 | H282 | 110.9° | 109.5° |
| N24 | C1 | C2 | 123.4° | 120.8° |
| C1 | N24 | H241 | 109.5° | 120.0° |
| C1 | N24 | H242 | 109.5° | 120.0° |
| C1 | C2 | C3 | 119.0° | 118.2° |
| C1 | C2 | N15 | 131.4° | 134.7° |
| C26 | C21 | C20 | 114.2° | 109.5° |
| C26 | C21 | H211 | 107.9° | 109.5° |
| C26 | C21 | H212 | 106.9° | 109.5° |
| C21 | C26 | H261 | 106.3° | 109.5° |
| C21 | C26 | H262 | 104.0° | 109.5° |
| C2 | C3 | N13 | 106.0° | 106.0° |
| C3 | C2 | N15 | 109.6° | 107.1° |
| C3 | N13 | C20 | 134.2° | 126.3° |
| C3 | N13 | C14 | 107.1° | 107.4° |
| C2 | N15 | C14 | 107.2° | 109.4° |
| C20 | C36 | O38 | 108.9° | 109.5° |
| C36 | C20 | C21 | 117.8° | 109.5° |
| C36 | C20 | N13 | 115.2° | 109.5° |
| C36 | C20 | H20 | 100.4° | 109.5° |
| C20 | C36 | H36 | 105.4° | 109.5° |
| O38 | C36 | H36 | 109.3° | 109.4° |
| C36 | O38 | HO38 | 109.5° | 114.0° |
| C21 | C20 | N13 | 115.5° | 109.5° |
| C21 | C20 | H20 | 99.9° | 109.4° |
| C20 | C21 | H211 | 107.9° | 109.5° |
| C20 | C21 | H212 | 106.8° | 109.4° |
| C20 | N13 | C14 | 118.6° | 126.3° |
| N13 | C20 | H20 | 104.0° | 109.5° |
| N13 | C14 | N15 | 110.1° | 110.0° |
| N13 | C14 | H14 | 125.0° | 125.0° |
| N15 | C14 | H14 | 124.9° | 125.0° |
| H211 | C21 | H212 | 113.3° | 109.5° |
| H241 | N24 | H242 | 109.5° | 120.0° |
| H261 | C26 | H262 | 117.6° | 109.4° |
| H281 | C28 | H282 | 107.5° | 109.5° |
| H301 | C30 | H302 | 112.0° | 109.5° |
| H311 | C31 | H312 | 113.8° | 109.5° |
| H341 | C34 | H342 | 109.5° | 109.4° |
| H341 | C34 | H343 | 109.4° | 109.5° |
| H342 | C34 | H343 | 109.5° | 109.5° |
| H401 | C40 | H402 | 109.4° | 109.5° |
| H401 | C40 | H403 | 109.5° | 109.5° |
| H402 | C40 | H403 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C34 | C31 | C30 | H311 | 120.0° | 120.0° |
| C34 | C31 | C30 | H312 | 117.6° | 120.0° |
| C34 | C31 | C30 | C28 | 135.6° | 180.0° |
| C34 | C31 | C30 | H301 | 104.4° | 60.0° |
| C34 | C31 | C30 | H302 | 17.0° | 60.0° |
| C34 | C31 | H311 | H312 | 117.8° | 120.0° |
| C31 | C34 | H341 | H342 | 120.0° | 120.0° |
| C31 | C34 | H341 | H343 | 120.0° | 120.0° |
| C31 | C34 | H342 | H343 | 120.0° | 120.0° |
| N6 | C5 | N4 | H5 | 180.0° | 179.4° |
| N6 | C5 | N4 | C3 | 0.0° | 0.3° |
| C5 | N6 | C1 | N24 | 179.9° | 179.7° |
| C5 | N6 | C1 | C2 | 0.1° | 0.6° |
| N4 | C5 | N6 | C1 | 0.0° | 0.6° |
| C5 | N4 | C3 | C2 | 0.0° | 0.0° |
| C5 | N4 | C3 | N13 | 179.9° | 179.9° |
| C31 | C30 | C28 | H301 | 120.0° | 120.0° |
| C31 | C30 | C28 | H302 | 118.7° | 120.0° |
| C31 | C30 | C28 | C26 | 45.8° | 180.0° |
| C31 | C30 | C28 | H281 | 165.8° | 60.0° |
| C31 | C30 | C28 | H282 | 75.2° | 60.0° |
| C31 | C30 | H301 | H302 | 118.7° | 120.0° |
| C30 | C31 | H311 | H312 | 117.7° | 120.0° |
| C30 | C31 | C34 | H341 | 85.1° | 60.0° |
| C30 | C31 | C34 | H342 | 34.9° | 59.9° |
| C30 | C31 | C34 | H343 | 154.9° | 180.0° |
| C30 | C28 | C26 | H281 | 120.0° | 120.0° |
| C30 | C28 | C26 | H282 | 121.0° | 119.9° |
| C30 | C28 | C26 | C21 | 169.9° | 180.0° |
| C30 | C28 | C26 | H261 | 49.9° | 60.0° |
| C30 | C28 | C26 | H262 | 74.9° | 60.0° |
| C30 | C28 | H281 | H282 | 121.0° | 120.0° |
| C28 | C30 | H301 | H302 | 118.7° | 120.0° |
| C28 | C30 | C31 | H311 | 15.6° | 60.0° |
| C28 | C30 | C31 | H312 | 106.8° | 60.0° |
| N6 | C1 | N24 | C2 | 180.0° | 179.7° |
| N6 | C1 | C2 | C3 | 0.2° | 0.3° |
| N6 | C1 | C2 | N15 | 179.5° | 179.8° |
| C1 | N6 | C5 | H5 | 180.0° | 180.0° |
| N6 | C1 | N24 | H241 | 7.1° | 179.7° |
| N6 | C1 | N24 | H242 | 127.1° | 0.2° |
| N4 | C3 | C2 | C1 | 0.1° | 0.0° |
| N4 | C3 | C2 | N13 | 179.9° | 179.9° |
| N4 | C3 | C2 | N15 | 179.6° | 179.9° |
| N4 | C3 | N13 | C20 | 0.2° | 0.1° |
| N4 | C3 | N13 | C14 | 177.9° | 179.9° |
| C3 | N4 | C5 | H5 | 180.0° | 179.7° |
| C40 | C36 | C20 | O38 | 139.0° | 120.0° |
| C40 | C36 | C20 | H36 | 103.7° | 120.0° |
| C40 | C36 | O38 | H36 | 105.0° | 120.0° |
| C40 | C36 | C20 | C21 | 71.3° | 177.0° |
| C40 | C36 | C20 | N13 | 70.6° | 57.0° |
| C40 | C36 | C20 | H20 | 178.4° | 63.0° |
| C40 | C36 | O38 | HO38 | 5.8° | 173.8° |
| C36 | C40 | H401 | H402 | 120.0° | 120.0° |
| C36 | C40 | H401 | H403 | 120.0° | 120.0° |
| C36 | C40 | H402 | H403 | 120.0° | 120.0° |
| C28 | C26 | C21 | H261 | 120.0° | 120.0° |
| C28 | C26 | C21 | H262 | 115.2° | 120.0° |
| C28 | C26 | C21 | C20 | 176.7° | 175.5° |
| C28 | C26 | C21 | H211 | 63.3° | 64.4° |
| C28 | C26 | C21 | H212 | 58.8° | 55.6° |
| C28 | C26 | H261 | H262 | 116.0° | 120.0° |
| C26 | C28 | H281 | H282 | 121.1° | 120.0° |
| C26 | C28 | C30 | H301 | 74.2° | 60.0° |
| C26 | C28 | C30 | H302 | 164.5° | 60.0° |
| N24 | C1 | C2 | C3 | 179.8° | 180.0° |
| N24 | C1 | C2 | N15 | 0.5° | 0.1° |
| C1 | N24 | H241 | H242 | 120.0° | 179.9° |
| C1 | C2 | C3 | N15 | 179.8° | 179.9° |
| C1 | C2 | C3 | N13 | 179.8° | 179.9° |
| C1 | C2 | N15 | C14 | 178.2° | 179.9° |
| C2 | C1 | N24 | H241 | 172.9° | 0.0° |
| C2 | C1 | N24 | H242 | 52.9° | 179.9° |
| C26 | C21 | C20 | C36 | 83.6° | 174.7° |
| C26 | C21 | C20 | H211 | 120.0° | 120.0° |
| C26 | C21 | C20 | H212 | 117.9° | 120.0° |
| C26 | C21 | C20 | N13 | 58.2° | 65.3° |
| C26 | C21 | C20 | H20 | 169.0° | 54.7° |
| C26 | C21 | H211 | H212 | 118.1° | 120.0° |
| C21 | C26 | H261 | H262 | 115.9° | 120.0° |
| C21 | C26 | C28 | H281 | 70.1° | 60.0° |
| C21 | C26 | C28 | H282 | 48.9° | 60.0° |
| C2 | C3 | N13 | C20 | 179.9° | 180.0° |
| C2 | C3 | N13 | C14 | 2.2° | 0.0° |
| C3 | C2 | N15 | C14 | 1.5° | 0.0° |
| N13 | C3 | C2 | N15 | 0.5° | 0.0° |
| C3 | N13 | C20 | C36 | 71.7° | 120.0° |
| C3 | N13 | C20 | C21 | 71.1° | 120.0° |
| C3 | N13 | C20 | C14 | 177.5° | 180.0° |
| C3 | N13 | C14 | N15 | 3.2° | 0.0° |
| C3 | N13 | C14 | H14 | 176.8° | 179.9° |
| C3 | N13 | C20 | H20 | 179.5° | 0.0° |
| C2 | N15 | C14 | N13 | 2.9° | 0.0° |
| C2 | N15 | C14 | H14 | 177.1° | 179.9° |
| C20 | C36 | O38 | H36 | 114.7° | 120.0° |
| C36 | C20 | C21 | N13 | 141.8° | 120.0° |
| C36 | C20 | C21 | H20 | 107.4° | 120.0° |
| C36 | C20 | N13 | H20 | 108.8° | 120.0° |
| C36 | C20 | N13 | C14 | 110.8° | 60.0° |
| C36 | C20 | C21 | H211 | 36.4° | 54.6° |
| C36 | C20 | C21 | H212 | 158.5° | 65.3° |
| C20 | C36 | O38 | HO38 | 146.2° | 66.2° |
| C20 | C36 | C40 | H401 | 25.8° | 60.0° |
| C20 | C36 | C40 | H402 | 145.7° | 180.0° |
| C20 | C36 | C40 | H403 | 94.3° | 60.0° |
| O38 | C36 | C20 | C21 | 149.6° | 62.9° |
| O38 | C36 | C20 | N13 | 68.4° | 177.1° |
| O38 | C36 | C20 | H20 | 42.5° | 57.0° |
| O38 | C36 | C40 | H401 | 161.6° | 180.0° |
| O38 | C36 | C40 | H402 | 78.5° | 60.0° |
| O38 | C36 | C40 | H403 | 41.5° | 60.0° |
| C21 | C20 | N13 | H20 | 108.4° | 120.0° |
| C21 | C20 | N13 | C14 | 106.3° | 60.0° |
| C20 | C21 | H211 | H212 | 118.1° | 119.9° |
| C20 | C21 | C26 | H261 | 56.7° | 55.5° |
| C20 | C21 | C26 | H262 | 68.1° | 64.4° |
| C21 | C20 | C36 | H36 | 32.4° | 57.0° |
| C20 | N13 | C14 | N15 | 178.6° | 180.0° |
| C20 | N13 | C14 | H14 | 1.3° | 0.0° |
| N13 | C20 | C21 | H211 | 178.2° | 174.6° |
| N13 | C20 | C21 | H212 | 59.7° | 54.7° |
| N13 | C20 | C36 | H36 | 174.3° | 63.0° |
| N13 | C14 | N15 | H14 | 180.0° | 180.0° |
| C14 | N13 | C20 | H20 | 2.1° | 180.0° |
| H20 | C20 | C21 | H211 | 71.0° | 65.4° |
| H20 | C20 | C21 | H212 | 51.1° | 174.7° |
| H20 | C20 | C36 | H36 | 74.7° | 177.0° |
| H211 | C21 | C26 | H261 | 176.7° | 175.6° |
| H211 | C21 | C26 | H262 | 51.9° | 55.6° |
| H212 | C21 | C26 | H261 | 61.2° | 64.4° |
| H212 | C21 | C26 | H262 | 174.0° | 175.6° |
| H261 | C26 | C28 | H281 | 169.9° | 180.0° |
| H261 | C26 | C28 | H282 | 71.1° | 60.0° |
| H262 | C26 | C28 | H281 | 45.1° | 60.0° |
| H262 | C26 | C28 | H282 | 164.1° | 179.9° |
| H281 | C28 | C30 | H301 | 45.8° | 180.0° |
| H281 | C28 | C30 | H302 | 75.5° | 60.0° |
| H282 | C28 | C30 | H301 | 164.8° | 59.9° |
| H282 | C28 | C30 | H302 | 43.5° | 179.9° |
| H301 | C30 | C31 | H311 | 135.6° | 180.0° |
| H301 | C30 | C31 | H312 | 13.2° | 60.0° |
| H302 | C30 | C31 | H311 | 103.0° | 60.0° |
| H302 | C30 | C31 | H312 | 134.5° | 180.0° |
| H311 | C31 | C34 | H341 | 34.8° | NaN° |
| H311 | C31 | C34 | H342 | 154.9° | 60.0° |
| H311 | C31 | C34 | H343 | 85.1° | 60.0° |
| H312 | C31 | C34 | H341 | 157.3° | 60.0° |
| H312 | C31 | C34 | H342 | 82.7° | 179.9° |
| H312 | C31 | C34 | H343 | 37.4° | 60.0° |
| H341 | C34 | H342 | H343 | 119.9° | 120.0° |
| H36 | C36 | O38 | HO38 | 99.1° | 53.8° |
| H36 | C36 | C40 | H401 | 84.5° | 60.0° |
| H36 | C36 | C40 | H402 | 35.5° | 60.0° |
| H36 | C36 | C40 | H403 | 155.5° | 179.9° |
| H401 | C40 | H402 | H403 | 120.0° | 120.0° |
