2E1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C19 | N24 | sing | 1.47Å | 1.51Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C20 | N21 | sing | 1.47Å | 1.45Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| C17 | N21 | sing | 1.47Å | 1.45Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C16 | N24 | sing | 1.47Å | 1.50Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| N21 | C3 | sing | 1.40Å | 1.35Å | |
| C3 | C2 | sing | 1.42Å | 1.37Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.43Å | Aromatic |
| C2 | C8 | sing | 1.48Å | 1.43Å | |
| C2 | N1 | doub | 1.32Å | 1.33Å | Aromatic |
| C8 | O9 | doub | 1.22Å | 1.23Å | |
| C8 | N10 | sing | 1.35Å | 1.34Å | |
| N24 | H24 | sing | 1.01Å | 1.00Å | |
| N10 | C26 | sing | 1.47Å | 1.37Å | |
| N10 | H10 | sing | 0.97Å | 1.00Å | |
| C26 | C27 | sing | 1.53Å | 1.54Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H273 | sing | 1.09Å | 1.10Å | |
| N1 | N5 | sing | 1.28Å | 1.34Å | Aromatic |
| N5 | C4 | sing | 1.37Å | 1.35Å | Aromatic |
| N5 | H5 | sing | 0.97Å | 1.00Å | |
| C4 | C6 | sing | 1.48Å | 1.47Å | Aromatic |
| C6 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C15 | sing | 1.40Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | CL25 | sing | 1.74Å | 1.72Å | |
| C12 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | O24 | sing | 1.36Å | 1.37Å | |
| C13 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| O24 | HA | sing | 0.97Å | 0.95Å | |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | O23 | sing | 1.36Å | 1.30Å | |
| O23 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | N24 | 109.5° | 109.7° |
| C20 | C19 | H191 | 109.4° | 109.5° |
| C20 | C19 | H192 | 109.4° | 109.5° |
| C19 | C20 | N21 | 112.4° | 109.7° |
| C19 | C20 | H201 | 107.9° | 109.5° |
| C19 | C20 | H202 | 108.5° | 109.5° |
| N24 | C19 | H191 | 109.5° | 109.5° |
| N24 | C19 | H192 | 109.5° | 109.4° |
| C19 | N24 | C16 | 107.5° | 106.9° |
| C19 | N24 | H24 | 110.1° | 106.7° |
| H191 | C19 | H192 | 109.5° | 109.4° |
| N21 | C20 | H201 | 107.9° | 109.5° |
| N21 | C20 | H202 | 108.5° | 109.4° |
| C20 | N21 | C17 | 121.2° | 106.9° |
| C20 | N21 | C3 | 121.0° | 106.7° |
| H201 | C20 | H202 | 111.8° | 109.4° |
| C16 | C17 | N21 | 114.8° | 109.7° |
| C16 | C17 | H171 | 106.5° | 109.5° |
| C16 | C17 | H172 | 107.7° | 109.5° |
| C17 | C16 | N24 | 109.1° | 109.7° |
| C17 | C16 | H161 | 109.7° | 109.4° |
| C17 | C16 | H162 | 109.6° | 109.4° |
| N21 | C17 | H171 | 106.5° | 109.4° |
| N21 | C17 | H172 | 107.7° | 109.4° |
| C17 | N21 | C3 | 117.3° | 106.7° |
| H171 | C17 | H172 | 113.7° | 109.4° |
| N24 | C16 | H161 | 109.7° | 109.5° |
| N24 | C16 | H162 | 109.6° | 109.5° |
| C16 | N24 | H24 | 110.1° | 106.7° |
| H161 | C16 | H162 | 109.2° | 109.4° |
| N21 | C3 | C2 | 132.8° | 127.4° |
| N21 | C3 | C4 | 123.2° | 127.5° |
| C2 | C3 | C4 | 103.8° | 105.1° |
| C3 | C2 | C8 | 123.6° | 126.3° |
| C3 | C2 | N1 | 110.9° | 107.4° |
| C3 | C4 | N5 | 107.8° | 106.6° |
| C3 | C4 | C6 | 130.0° | 126.7° |
| C8 | C2 | N1 | 125.4° | 126.3° |
| C2 | C8 | O9 | 118.5° | 120.0° |
| C2 | C8 | N10 | 117.1° | 120.0° |
| C2 | N1 | N5 | 108.6° | 110.8° |
| O9 | C8 | N10 | 124.3° | 120.0° |
| C8 | N10 | C26 | 118.8° | 120.0° |
| C8 | N10 | H10 | 120.6° | 120.0° |
| C26 | N10 | H10 | 120.6° | 120.0° |
| N10 | C26 | C27 | 116.7° | 109.5° |
| N10 | C26 | H261 | 105.4° | 109.4° |
| N10 | C26 | H262 | 107.1° | 109.4° |
| C27 | C26 | H261 | 105.5° | 109.5° |
| C27 | C26 | H262 | 107.1° | 109.5° |
| C26 | C27 | H271 | 109.4° | 109.4° |
| C26 | C27 | H272 | 109.5° | 109.5° |
| C26 | C27 | H273 | 109.5° | 109.5° |
| H261 | C26 | H262 | 115.3° | 109.5° |
| H271 | C27 | H272 | 109.5° | 109.5° |
| H271 | C27 | H273 | 109.4° | 109.5° |
| H272 | C27 | H273 | 109.5° | 109.5° |
| N1 | N5 | C4 | 109.0° | 110.1° |
| N1 | N5 | H5 | 125.5° | 124.9° |
| C4 | N5 | H5 | 125.5° | 125.0° |
| N5 | C4 | C6 | 122.2° | 126.7° |
| C4 | C6 | C11 | 119.5° | 120.1° |
| C4 | C6 | C15 | 121.8° | 120.1° |
| C11 | C6 | C15 | 118.7° | 119.8° |
| C6 | C11 | C12 | 119.5° | 119.9° |
| C6 | C11 | H11 | 120.3° | 120.0° |
| C6 | C15 | C14 | 121.9° | 119.8° |
| C6 | C15 | O23 | 118.9° | 120.1° |
| C12 | C11 | H11 | 120.2° | 120.0° |
| C11 | C12 | CL25 | 119.8° | 119.9° |
| C11 | C12 | C13 | 123.0° | 120.2° |
| CL25 | C12 | C13 | 117.1° | 119.9° |
| C12 | C13 | O24 | 120.1° | 119.9° |
| C12 | C13 | C14 | 117.2° | 120.3° |
| O24 | C13 | C14 | 122.6° | 119.8° |
| C13 | O24 | HA | 109.5° | 106.8° |
| C13 | C14 | C15 | 119.6° | 120.0° |
| C13 | C14 | H14 | 120.2° | 120.0° |
| C15 | C14 | H14 | 120.2° | 120.0° |
| C14 | C15 | O23 | 119.2° | 120.1° |
| C15 | O23 | H23 | 109.5° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | N24 | H191 | 120.0° | 120.1° |
| C20 | C19 | N24 | H192 | 120.0° | 120.0° |
| C20 | C19 | H191 | H192 | 120.0° | 119.9° |
| C19 | C20 | N21 | H201 | 118.8° | 120.1° |
| C19 | C20 | N21 | H202 | 120.0° | 120.1° |
| C19 | C20 | H201 | H202 | 119.2° | 119.9° |
| C19 | C20 | N21 | C17 | 32.8° | 61.2° |
| C20 | C19 | N24 | C16 | 66.5° | 61.2° |
| C19 | C20 | N21 | C3 | 155.9° | 175.1° |
| C20 | C19 | N24 | H24 | 173.5° | 175.1° |
| N24 | C19 | H191 | H192 | 120.0° | 119.9° |
| N24 | C19 | C20 | N21 | 49.4° | 62.9° |
| N24 | C19 | C20 | H201 | 168.2° | 177.0° |
| N24 | C19 | C20 | H202 | 70.6° | 57.1° |
| C19 | N24 | C16 | C17 | 63.9° | 61.2° |
| C19 | N24 | C16 | H24 | 120.0° | 113.9° |
| C19 | N24 | C16 | H161 | 56.3° | 178.8° |
| C19 | N24 | C16 | H162 | 176.1° | 58.9° |
| H191 | C19 | C20 | N21 | 70.6° | 177.0° |
| H191 | C19 | C20 | H201 | 48.2° | 56.9° |
| H191 | C19 | C20 | H202 | 169.4° | 63.0° |
| H191 | C19 | N24 | C16 | 53.5° | 178.7° |
| H191 | C19 | N24 | H24 | 66.5° | 64.8° |
| H192 | C19 | C20 | N21 | 169.4° | 57.1° |
| H192 | C19 | C20 | H201 | 71.8° | 63.0° |
| H192 | C19 | C20 | H202 | 49.4° | 177.1° |
| H192 | C19 | N24 | C16 | 173.5° | 58.8° |
| H192 | C19 | N24 | H24 | 53.5° | 55.0° |
| N21 | C20 | H201 | H202 | 119.2° | 119.8° |
| C20 | N21 | C17 | C16 | 31.4° | 61.2° |
| C20 | N21 | C17 | C3 | 171.7° | 113.9° |
| C20 | N21 | C17 | H171 | 149.0° | 58.9° |
| C20 | N21 | C17 | H172 | 88.6° | 178.7° |
| C20 | N21 | C3 | C2 | 117.3° | 179.3° |
| C20 | N21 | C3 | C4 | 68.9° | 0.2° |
| H201 | C20 | N21 | C17 | 151.5° | 178.7° |
| H201 | C20 | N21 | C3 | 37.1° | 64.8° |
| H202 | C20 | N21 | C17 | 87.2° | 58.9° |
| H202 | C20 | N21 | C3 | 84.1° | 55.0° |
| C16 | C17 | N21 | H171 | 117.6° | 120.1° |
| C16 | C17 | N21 | H172 | 120.0° | 120.1° |
| C16 | C17 | H171 | H172 | 118.5° | 119.9° |
| C17 | C16 | N24 | H161 | 120.2° | 120.0° |
| C17 | C16 | N24 | H162 | 120.0° | 120.0° |
| C17 | C16 | H161 | H162 | 120.1° | 119.9° |
| C16 | C17 | N21 | C3 | 156.9° | 175.1° |
| C17 | C16 | N24 | H24 | 176.1° | 175.1° |
| N21 | C17 | H171 | H172 | 118.5° | 119.9° |
| N21 | C17 | C16 | N24 | 45.9° | 63.0° |
| N21 | C17 | C16 | H161 | 74.3° | 177.0° |
| N21 | C17 | C16 | H162 | 165.9° | 57.1° |
| C17 | N21 | C3 | C2 | 71.0° | 66.7° |
| C17 | N21 | C3 | C4 | 102.8° | 113.8° |
| H171 | C17 | C16 | N24 | 163.5° | 57.1° |
| H171 | C17 | C16 | H161 | 43.3° | 63.0° |
| H171 | C17 | C16 | H162 | 76.5° | 177.2° |
| H171 | C17 | N21 | C3 | 39.3° | 55.0° |
| H172 | C17 | C16 | N24 | 74.1° | 177.0° |
| H172 | C17 | C16 | H161 | 165.7° | 56.9° |
| H172 | C17 | C16 | H162 | 45.8° | 63.0° |
| H172 | C17 | N21 | C3 | 83.1° | 64.9° |
| N24 | C16 | H161 | H162 | 120.1° | 119.9° |
| H161 | C16 | N24 | H24 | 63.7° | 64.9° |
| H162 | C16 | N24 | H24 | 56.2° | 55.0° |
| N21 | C3 | C2 | C4 | 174.6° | 179.6° |
| N21 | C3 | C2 | C8 | 3.8° | 0.2° |
| N21 | C3 | C2 | N1 | 173.5° | 180.0° |
| N21 | C3 | C4 | N5 | 174.9° | 180.0° |
| N21 | C3 | C4 | C6 | 3.9° | 0.2° |
| C3 | C2 | C8 | N1 | 176.9° | 179.7° |
| C3 | C2 | C8 | O9 | 18.4° | 5.1° |
| C3 | C2 | C8 | N10 | 159.3° | 174.9° |
| C3 | C2 | N1 | N5 | 1.5° | 0.3° |
| C2 | C3 | C4 | N5 | 0.3° | 0.4° |
| C2 | C3 | C4 | C6 | 179.2° | 179.9° |
| C4 | C3 | C2 | C8 | 178.4° | 179.8° |
| C4 | C3 | C2 | N1 | 1.1° | 0.4° |
| C3 | C4 | N5 | N1 | 0.5° | 0.3° |
| C3 | C4 | N5 | C6 | 178.9° | 179.7° |
| C3 | C4 | N5 | H5 | 179.5° | 179.7° |
| C3 | C4 | C6 | C11 | 56.3° | 97.9° |
| C3 | C4 | C6 | C15 | 124.9° | 82.0° |
| C2 | C8 | O9 | N10 | 177.6° | 180.0° |
| C2 | C8 | N10 | C26 | 170.6° | 180.0° |
| C2 | C8 | N10 | H10 | 9.4° | 0.0° |
| C8 | C2 | N1 | N5 | 178.7° | 180.0° |
| N1 | C2 | C8 | O9 | 164.7° | 175.2° |
| N1 | C2 | C8 | N10 | 17.5° | 4.8° |
| C2 | N1 | N5 | C4 | 1.2° | 0.0° |
| C2 | N1 | N5 | H5 | 178.8° | 180.0° |
| O9 | C8 | N10 | C26 | 11.9° | 0.1° |
| O9 | C8 | N10 | H10 | 168.1° | 180.0° |
| C8 | N10 | C26 | H10 | 180.0° | 179.9° |
| C8 | N10 | C26 | C27 | 79.2° | 180.0° |
| C8 | N10 | C26 | H261 | 37.4° | 59.9° |
| C8 | N10 | C26 | H262 | 160.7° | 60.0° |
| N10 | C26 | C27 | H261 | 116.6° | 120.0° |
| N10 | C26 | C27 | H262 | 120.0° | 119.9° |
| N10 | C26 | H261 | H262 | 117.9° | 119.9° |
| N10 | C26 | C27 | H271 | 175.6° | 180.0° |
| N10 | C26 | C27 | H272 | 64.4° | 60.0° |
| N10 | C26 | C27 | H273 | 55.6° | 60.0° |
| H10 | N10 | C26 | C27 | 100.7° | 0.0° |
| H10 | N10 | C26 | H261 | 142.6° | 120.0° |
| H10 | N10 | C26 | H262 | 19.3° | 120.0° |
| C27 | C26 | H261 | H262 | 118.0° | 120.1° |
| C26 | C27 | H271 | H272 | 120.0° | 120.0° |
| C26 | C27 | H271 | H273 | 120.0° | 120.0° |
| C26 | C27 | H272 | H273 | 120.0° | 120.0° |
| H261 | C26 | C27 | H271 | 59.0° | 60.0° |
| H261 | C26 | C27 | H272 | 179.0° | 60.0° |
| H261 | C26 | C27 | H273 | 61.0° | 180.0° |
| H262 | C26 | C27 | H271 | 64.4° | 60.0° |
| H262 | C26 | C27 | H272 | 55.6° | 179.9° |
| H262 | C26 | C27 | H273 | 175.6° | 59.9° |
| H271 | C27 | H272 | H273 | 120.0° | 120.1° |
| N1 | N5 | C4 | H5 | 180.0° | 180.0° |
| N1 | N5 | C4 | C6 | 178.4° | 180.0° |
| N5 | C4 | C6 | C11 | 122.4° | 81.8° |
| N5 | C4 | C6 | C15 | 56.4° | 98.4° |
| H5 | N5 | C4 | C6 | 1.6° | 0.0° |
| C4 | C6 | C11 | C15 | 178.9° | 179.8° |
| C4 | C6 | C11 | C12 | 179.9° | 180.0° |
| C4 | C6 | C11 | H11 | 0.1° | 0.1° |
| C4 | C6 | C15 | C14 | 179.6° | 179.7° |
| C4 | C6 | C15 | O23 | 1.4° | 0.2° |
| C6 | C11 | C12 | H11 | 180.0° | 179.9° |
| C6 | C11 | C12 | CL25 | 178.7° | 179.9° |
| C6 | C11 | C12 | C13 | 1.4° | 0.1° |
| C11 | C6 | C15 | C14 | 0.8° | 0.4° |
| C11 | C6 | C15 | O23 | 177.5° | 180.0° |
| C15 | C6 | C11 | C12 | 1.1° | 0.2° |
| C15 | C6 | C11 | H11 | 178.9° | 179.8° |
| C6 | C15 | C14 | C13 | 0.8° | 0.4° |
| C6 | C15 | C14 | O23 | 178.3° | 179.6° |
| C6 | C15 | C14 | H14 | 179.2° | 179.7° |
| C6 | C15 | O23 | H23 | 27.0° | 95.9° |
| C11 | C12 | CL25 | C13 | 177.5° | 179.9° |
| C11 | C12 | C13 | O24 | 179.7° | 180.0° |
| C11 | C12 | C13 | C14 | 1.3° | 0.1° |
| H11 | C11 | C12 | CL25 | 1.3° | 0.0° |
| H11 | C11 | C12 | C13 | 178.6° | 180.0° |
| CL25 | C12 | C13 | O24 | 2.9° | 0.1° |
| CL25 | C12 | C13 | C14 | 178.7° | 179.9° |
| C12 | C13 | O24 | C14 | 178.3° | 179.9° |
| C12 | C13 | O24 | HA | 84.3° | 89.9° |
| C12 | C13 | C14 | C15 | 1.0° | 0.1° |
| C12 | C13 | C14 | H14 | 179.0° | 180.0° |
| O24 | C13 | C14 | C15 | 179.3° | 179.7° |
| O24 | C13 | C14 | H14 | 0.7° | 0.1° |
| C14 | C13 | O24 | HA | 97.4° | 89.9° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | O23 | 177.5° | 180.0° |
| C14 | C15 | O23 | H23 | 151.3° | 84.5° |
| H14 | C14 | C15 | O23 | 2.5° | 0.1° |
