426
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N18 | C17 | doub | 1.30Å | 1.30Å | |
| N18 | H18 | sing | 0.97Å | 1.02Å | |
| C17 | N19 | sing | 1.38Å | 1.34Å | |
| C17 | C4 | sing | 1.48Å | 1.46Å | |
| N19 | H191 | sing | 0.97Å | 1.02Å | |
| N19 | H192 | sing | 0.97Å | 1.02Å | |
| C4 | C5 | doub | 1.38Å | 1.44Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.45Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C10 | doub | 1.41Å | 1.42Å | Aromatic |
| C6 | C1 | sing | 1.42Å | 1.46Å | Aromatic |
| C10 | C11 | sing | 1.36Å | 1.43Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | doub | 1.41Å | 1.43Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | sing | 1.38Å | 1.47Å | Aromatic |
| C12 | C20 | sing | 1.48Å | 1.48Å | |
| C13 | C1 | doub | 1.40Å | 1.44Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C1 | C2 | sing | 1.41Å | 1.45Å | Aromatic |
| C2 | C3 | doub | 1.36Å | 1.45Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C20 | O23 | doub | 1.22Å | 1.22Å | |
| C20 | N21 | sing | 1.35Å | 1.37Å | |
| N21 | C22 | sing | 1.40Å | 1.37Å | |
| N21 | H21 | sing | 0.97Å | 1.02Å | |
| C22 | C28 | doub | 1.39Å | 1.41Å | Aromatic |
| C22 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.41Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.10Å | |
| C27 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.10Å | |
| C26 | C25 | sing | 1.39Å | 1.42Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.10Å | |
| C25 | O33 | sing | 1.36Å | 1.40Å | |
| C25 | C24 | doub | 1.39Å | 1.40Å | Aromatic |
| O33 | C34 | sing | 1.43Å | 1.43Å | |
| C34 | C38 | sing | 1.54Å | 1.56Å | |
| C34 | C35 | sing | 1.54Å | 1.55Å | |
| C34 | H34 | sing | 1.09Å | 1.12Å | |
| C38 | C37 | sing | 1.54Å | 1.53Å | |
| C38 | H381 | sing | 1.09Å | 1.12Å | |
| C38 | H382 | sing | 1.09Å | 1.12Å | |
| C37 | C36 | sing | 1.55Å | 1.56Å | |
| C37 | H371 | sing | 1.09Å | 1.12Å | |
| C37 | H372 | sing | 1.09Å | 1.11Å | |
| C36 | C35 | sing | 1.55Å | 1.55Å | |
| C36 | H361 | sing | 1.09Å | 1.12Å | |
| C36 | H362 | sing | 1.09Å | 1.11Å | |
| C35 | H351 | sing | 1.09Å | 1.11Å | |
| C35 | H352 | sing | 1.09Å | 1.12Å | |
| C24 | H24 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | N18 | H18 | 119.9° | 120.0° |
| N18 | C17 | N19 | 118.7° | 120.0° |
| N18 | C17 | C4 | 120.3° | 120.0° |
| N19 | C17 | C4 | 120.9° | 120.0° |
| C17 | N19 | H191 | 118.7° | 120.1° |
| C17 | N19 | H192 | 108.9° | 119.9° |
| C17 | C4 | C5 | 117.7° | 119.7° |
| C17 | C4 | C3 | 123.3° | 119.7° |
| H191 | N19 | H192 | 109.0° | 120.0° |
| C5 | C4 | C3 | 118.9° | 120.6° |
| C4 | C5 | C6 | 122.7° | 119.5° |
| C4 | C5 | H5 | 119.2° | 120.2° |
| C4 | C3 | C2 | 118.5° | 120.8° |
| C4 | C3 | H3 | 121.0° | 119.6° |
| C6 | C5 | H5 | 118.1° | 120.3° |
| C5 | C6 | C10 | 119.5° | 120.9° |
| C5 | C6 | C1 | 119.8° | 119.4° |
| C10 | C6 | C1 | 120.7° | 119.7° |
| C6 | C10 | C11 | 121.7° | 120.1° |
| C6 | C10 | H10 | 119.1° | 120.0° |
| C6 | C1 | C13 | 117.1° | 119.5° |
| C6 | C1 | C2 | 117.7° | 119.6° |
| C11 | C10 | H10 | 119.2° | 120.0° |
| C10 | C11 | C12 | 119.9° | 120.8° |
| C10 | C11 | H11 | 119.9° | 119.6° |
| C12 | C11 | H11 | 120.2° | 119.6° |
| C11 | C12 | C13 | 118.5° | 120.5° |
| C11 | C12 | C20 | 115.8° | 119.7° |
| C13 | C12 | C20 | 125.7° | 119.8° |
| C12 | C13 | C1 | 122.1° | 119.5° |
| C12 | C13 | H13 | 119.8° | 120.2° |
| C12 | C20 | O23 | 121.3° | 120.0° |
| C12 | C20 | N21 | 116.9° | 120.0° |
| C1 | C13 | H13 | 118.1° | 120.3° |
| C13 | C1 | C2 | 125.3° | 120.9° |
| C1 | C2 | C3 | 122.5° | 120.0° |
| C1 | C2 | H2 | 118.9° | 120.0° |
| C3 | C2 | H2 | 118.6° | 120.0° |
| C2 | C3 | H3 | 120.6° | 119.6° |
| O23 | C20 | N21 | 121.8° | 120.0° |
| C20 | N21 | C22 | 125.2° | 120.0° |
| C20 | N21 | H21 | 117.3° | 120.0° |
| C22 | N21 | H21 | 117.5° | 120.0° |
| N21 | C22 | C28 | 122.3° | 120.0° |
| N21 | C22 | C24 | 118.7° | 120.1° |
| C28 | C22 | C24 | 119.0° | 119.9° |
| C22 | C28 | C27 | 120.4° | 120.1° |
| C22 | C28 | H28 | 119.8° | 120.0° |
| C22 | C24 | C25 | 121.3° | 119.9° |
| C22 | C24 | H24 | 119.3° | 120.1° |
| C27 | C28 | H28 | 119.8° | 119.9° |
| C28 | C27 | C26 | 119.9° | 120.1° |
| C28 | C27 | H27 | 120.5° | 120.0° |
| C26 | C27 | H27 | 119.7° | 119.9° |
| C27 | C26 | C25 | 120.1° | 120.1° |
| C27 | C26 | H26 | 119.3° | 120.0° |
| C25 | C26 | H26 | 120.6° | 119.9° |
| C26 | C25 | O33 | 126.5° | 120.0° |
| C26 | C25 | C24 | 119.3° | 119.9° |
| O33 | C25 | C24 | 114.2° | 120.1° |
| C25 | O33 | C34 | 117.5° | 106.9° |
| C25 | C24 | H24 | 119.4° | 120.0° |
| O33 | C34 | C38 | 109.6° | 110.1° |
| O33 | C34 | C35 | 110.4° | 110.1° |
| O33 | C34 | H34 | 108.6° | 110.0° |
| C38 | C34 | C35 | 109.2° | 106.6° |
| C38 | C34 | H34 | 109.9° | 110.0° |
| C34 | C38 | C37 | 106.7° | 106.6° |
| C34 | C38 | H381 | 113.2° | 110.1° |
| C34 | C38 | H382 | 113.3° | 110.0° |
| C35 | C34 | H34 | 109.1° | 110.1° |
| C34 | C35 | C36 | 105.6° | 104.2° |
| C34 | C35 | H351 | 113.6° | 110.5° |
| C34 | C35 | H352 | 113.6° | 110.5° |
| C37 | C38 | H381 | 113.2° | 110.1° |
| C37 | C38 | H382 | 113.2° | 110.0° |
| C38 | C37 | C36 | 108.2° | 104.2° |
| C38 | C37 | H371 | 112.7° | 110.5° |
| C38 | C37 | H372 | 112.7° | 110.5° |
| H381 | C38 | H382 | 97.2° | 110.0° |
| C36 | C37 | H371 | 112.7° | 110.5° |
| C36 | C37 | H372 | 112.7° | 110.5° |
| C37 | C36 | C35 | 108.7° | 102.7° |
| C37 | C36 | H361 | 112.4° | 110.7° |
| C37 | C36 | H362 | 112.5° | 110.8° |
| H371 | C37 | H372 | 97.7° | 110.5° |
| C35 | C36 | H361 | 112.5° | 110.8° |
| C35 | C36 | H362 | 112.5° | 110.8° |
| C36 | C35 | H351 | 113.7° | 110.5° |
| C36 | C35 | H352 | 113.6° | 110.5° |
| H361 | C36 | H362 | 98.0° | 110.8° |
| H351 | C35 | H352 | 96.9° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N18 | C17 | N19 | C4 | 177.8° | 179.8° |
| N18 | C17 | N19 | H191 | 180.0° | 0.2° |
| N18 | C17 | N19 | H192 | 54.7° | 179.8° |
| N18 | C17 | C4 | C5 | 155.8° | 0.3° |
| N18 | C17 | C4 | C3 | 29.0° | 179.9° |
| H18 | N18 | C17 | N19 | 11.5° | 180.0° |
| H18 | N18 | C17 | C4 | 166.3° | 0.1° |
| C17 | N19 | H191 | H192 | 125.3° | 179.6° |
| N19 | C17 | C4 | C5 | 26.4° | 179.9° |
| N19 | C17 | C4 | C3 | 148.8° | 0.1° |
| C4 | C17 | N19 | H191 | 2.1° | 180.0° |
| C4 | C17 | N19 | H192 | 127.5° | 0.4° |
| C17 | C4 | C5 | C3 | 175.5° | 179.8° |
| C17 | C4 | C5 | C6 | 174.4° | 179.8° |
| C17 | C4 | C5 | H5 | 5.6° | 0.0° |
| C17 | C4 | C3 | C2 | 173.7° | 180.0° |
| C17 | C4 | C3 | H3 | 6.4° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | C10 | 179.3° | 179.7° |
| C4 | C5 | C6 | C1 | 0.3° | 0.4° |
| C5 | C4 | C3 | C2 | 1.5° | 0.2° |
| C5 | C4 | C3 | H3 | 178.4° | 179.8° |
| C3 | C4 | C5 | C6 | 1.1° | 0.4° |
| C3 | C4 | C5 | H5 | 178.9° | 179.8° |
| C4 | C3 | C2 | C1 | 0.6° | 0.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | H2 | 179.5° | 179.9° |
| C5 | C6 | C10 | C1 | 178.9° | 179.8° |
| C5 | C6 | C10 | C11 | 178.5° | 179.7° |
| C5 | C6 | C10 | H10 | 1.5° | 0.3° |
| C5 | C6 | C1 | C13 | 178.2° | 179.8° |
| C5 | C6 | C1 | C2 | 1.3° | 0.2° |
| H5 | C5 | C6 | C10 | 0.7° | 0.0° |
| H5 | C5 | C6 | C1 | 179.7° | 179.8° |
| C6 | C10 | C11 | H10 | 180.0° | 180.0° |
| C6 | C10 | C11 | C12 | 0.3° | 0.1° |
| C6 | C10 | C11 | H11 | 179.7° | 180.0° |
| C10 | C6 | C1 | C13 | 0.7° | 0.1° |
| C10 | C6 | C1 | C2 | 179.8° | 180.0° |
| C1 | C6 | C10 | C11 | 0.4° | 0.1° |
| C1 | C6 | C10 | H10 | 179.6° | 179.9° |
| C6 | C1 | C13 | C12 | 0.4° | 0.0° |
| C6 | C1 | C13 | C2 | 179.5° | 180.0° |
| C6 | C1 | C13 | H13 | 179.6° | 180.0° |
| C6 | C1 | C2 | C3 | 0.8° | 0.0° |
| C6 | C1 | C2 | H2 | 179.1° | 179.9° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.5° | 0.1° |
| C10 | C11 | C12 | C20 | 178.4° | 180.0° |
| H10 | C10 | C11 | C12 | 179.7° | 179.9° |
| H10 | C10 | C11 | H11 | 0.3° | 0.0° |
| C11 | C12 | C13 | C20 | 178.8° | 179.9° |
| C11 | C12 | C13 | C1 | 0.2° | 0.0° |
| C11 | C12 | C13 | H13 | 179.8° | 180.0° |
| C11 | C12 | C20 | O23 | 16.8° | 180.0° |
| C11 | C12 | C20 | N21 | 162.5° | 0.0° |
| H11 | C11 | C12 | C13 | 179.4° | 180.0° |
| H11 | C11 | C12 | C20 | 1.6° | 0.1° |
| C12 | C13 | C1 | H13 | 180.0° | 180.0° |
| C12 | C13 | C1 | C2 | 179.9° | 180.0° |
| C13 | C12 | C20 | O23 | 164.3° | 0.0° |
| C13 | C12 | C20 | N21 | 16.3° | 179.9° |
| C20 | C12 | C13 | C1 | 178.6° | 180.0° |
| C20 | C12 | C13 | H13 | 1.4° | 0.0° |
| C12 | C20 | O23 | N21 | 179.3° | 180.0° |
| C12 | C20 | N21 | C22 | 176.2° | 173.8° |
| C12 | C20 | N21 | H21 | 3.8° | 6.1° |
| C13 | C1 | C2 | C3 | 178.6° | 180.0° |
| C13 | C1 | C2 | H2 | 1.4° | 0.1° |
| H13 | C13 | C1 | C2 | 0.2° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | H3 | 179.4° | 179.9° |
| H2 | C2 | C3 | H3 | 0.6° | 0.1° |
| O23 | C20 | N21 | C22 | 3.1° | 6.2° |
| O23 | C20 | N21 | H21 | 176.8° | 173.9° |
| C20 | N21 | C22 | H21 | 180.0° | 179.9° |
| C20 | N21 | C22 | C28 | 68.8° | 153.7° |
| C20 | N21 | C22 | C24 | 111.8° | 26.5° |
| N21 | C22 | C28 | C24 | 179.4° | 179.8° |
| N21 | C22 | C28 | C27 | 179.6° | 180.0° |
| N21 | C22 | C28 | H28 | 0.4° | 0.0° |
| N21 | C22 | C24 | C25 | 179.4° | 179.7° |
| N21 | C22 | C24 | H24 | 0.7° | 0.2° |
| H21 | N21 | C22 | C28 | 111.1° | 26.4° |
| H21 | N21 | C22 | C24 | 68.3° | 153.5° |
| C22 | C28 | C27 | H28 | 179.9° | 180.0° |
| C22 | C28 | C27 | C26 | 0.7° | 0.0° |
| C22 | C28 | C27 | H27 | 179.3° | 180.0° |
| C28 | C22 | C24 | C25 | 1.2° | 0.5° |
| C28 | C22 | C24 | H24 | 178.8° | 180.0° |
| C24 | C22 | C28 | C27 | 0.9° | 0.2° |
| C24 | C22 | C28 | H28 | 179.0° | 179.8° |
| C22 | C24 | C25 | C26 | 1.2° | 0.5° |
| C22 | C24 | C25 | O33 | 176.4° | 179.8° |
| C22 | C24 | C25 | H24 | 180.0° | 179.5° |
| C28 | C27 | C26 | H27 | 180.0° | 180.0° |
| C28 | C27 | C26 | C25 | 0.7° | 0.0° |
| C28 | C27 | C26 | H26 | 179.2° | 179.9° |
| H28 | C28 | C27 | C26 | 179.2° | 180.0° |
| H28 | C28 | C27 | H27 | 0.7° | 0.0° |
| C27 | C26 | C25 | H26 | 179.9° | 179.9° |
| C27 | C26 | C25 | O33 | 176.3° | 180.0° |
| C27 | C26 | C25 | C24 | 0.9° | 0.3° |
| H27 | C27 | C26 | C25 | 179.3° | 180.0° |
| H27 | C27 | C26 | H26 | 0.7° | 0.1° |
| C26 | C25 | O33 | C24 | 177.4° | 179.7° |
| C26 | C25 | O33 | C34 | 19.8° | 94.9° |
| C26 | C25 | C24 | H24 | 178.8° | 180.0° |
| H26 | C26 | C25 | O33 | 3.7° | 0.1° |
| H26 | C26 | C25 | C24 | 179.0° | 179.8° |
| C25 | O33 | C34 | C38 | 110.4° | 145.1° |
| C25 | O33 | C34 | C35 | 129.3° | 97.7° |
| C25 | O33 | C34 | H34 | 9.7° | 23.7° |
| O33 | C25 | C24 | H24 | 3.6° | 0.2° |
| C24 | C25 | O33 | C34 | 162.8° | 84.8° |
| O33 | C34 | C38 | C35 | 121.1° | 119.4° |
| O33 | C34 | C38 | H34 | 119.3° | 121.3° |
| O33 | C34 | C35 | H34 | 119.3° | 121.4° |
| O33 | C34 | C38 | C37 | 110.7° | 119.3° |
| O33 | C34 | C38 | H381 | 124.0° | 0.0° |
| O33 | C34 | C38 | H382 | 14.6° | 121.4° |
| O33 | C34 | C35 | C36 | 107.6° | 143.0° |
| O33 | C34 | C35 | H351 | 17.7° | 24.2° |
| O33 | C34 | C35 | H352 | 127.2° | 98.4° |
| C38 | C34 | C35 | H34 | 120.1° | 119.3° |
| C34 | C38 | C37 | H381 | 125.3° | 119.3° |
| C34 | C38 | C37 | H382 | 125.3° | 119.3° |
| C34 | C38 | H381 | H382 | 119.2° | 121.4° |
| C34 | C38 | C37 | C36 | 3.5° | 23.6° |
| C34 | C38 | C37 | H371 | 128.8° | 95.1° |
| C34 | C38 | C37 | H372 | 121.8° | 142.3° |
| C38 | C34 | C35 | C36 | 13.0° | 23.6° |
| C38 | C34 | C35 | H351 | 138.3° | 95.1° |
| C38 | C34 | C35 | H352 | 112.2° | 142.3° |
| C35 | C34 | C38 | C37 | 10.4° | 0.0° |
| C35 | C34 | C38 | H381 | 114.9° | 119.3° |
| C35 | C34 | C38 | H382 | 135.6° | 119.3° |
| C34 | C35 | C36 | C37 | 10.8° | 37.9° |
| C34 | C35 | C36 | H351 | 125.3° | 118.7° |
| C34 | C35 | C36 | H352 | 125.2° | 118.7° |
| C34 | C35 | C36 | H361 | 136.0° | 156.2° |
| C34 | C35 | C36 | H362 | 114.5° | 80.4° |
| C34 | C35 | H351 | H352 | 119.6° | 122.6° |
| H34 | C34 | C38 | C37 | 130.0° | 119.3° |
| H34 | C34 | C38 | H381 | 4.7° | 121.3° |
| H34 | C34 | C38 | H382 | 104.8° | 0.1° |
| H34 | C34 | C35 | C36 | 133.1° | 95.7° |
| H34 | C34 | C35 | H351 | 101.6° | 145.6° |
| H34 | C34 | C35 | H352 | 7.9° | 23.0° |
| C37 | C38 | H381 | H382 | 119.1° | 121.4° |
| C38 | C37 | C36 | H371 | 125.3° | 118.7° |
| C38 | C37 | C36 | H372 | 125.3° | 118.7° |
| C38 | C37 | H371 | H372 | 118.6° | 122.6° |
| C38 | C37 | C36 | C35 | 4.6° | 38.0° |
| C38 | C37 | C36 | H361 | 129.9° | 156.2° |
| C38 | C37 | C36 | H362 | 120.7° | 80.4° |
| H381 | C38 | C37 | C36 | 121.8° | 143.0° |
| H381 | C38 | C37 | H371 | 3.5° | 24.3° |
| H381 | C38 | C37 | H372 | 112.9° | 98.4° |
| H382 | C38 | C37 | C36 | 128.8° | 95.6° |
| H382 | C38 | C37 | H371 | 105.9° | 145.7° |
| H382 | C38 | C37 | H372 | 3.5° | 23.1° |
| C36 | C37 | H371 | H372 | 118.6° | 122.6° |
| C37 | C36 | C35 | H361 | 125.2° | 118.3° |
| C37 | C36 | C35 | H362 | 125.2° | 118.3° |
| C37 | C36 | H361 | H362 | 118.4° | 123.4° |
| C37 | C36 | C35 | H351 | 136.0° | 80.8° |
| C37 | C36 | C35 | H352 | 114.5° | 156.6° |
| H371 | C37 | C36 | C35 | 120.7° | 80.8° |
| H371 | C37 | C36 | H361 | 4.6° | 37.5° |
| H371 | C37 | C36 | H362 | 114.1° | 160.9° |
| H372 | C37 | C36 | C35 | 129.9° | 156.6° |
| H372 | C37 | C36 | H361 | 104.9° | 85.1° |
| H372 | C37 | C36 | H362 | 4.6° | 38.3° |
| C35 | C36 | H361 | H362 | 118.5° | 123.4° |
| C36 | C35 | H351 | H352 | 119.6° | 122.6° |
| H361 | C36 | C35 | H351 | 98.8° | 37.5° |
| H361 | C36 | C35 | H352 | 10.7° | 85.1° |
| H362 | C36 | C35 | H351 | 10.8° | 160.9° |
| H362 | C36 | C35 | H352 | 120.3° | 38.3° |
