4Y0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C4 | sing | 1.36Å | 1.35Å | Aromatic |
| N1 | N5 | sing | 1.40Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C4 | doub | 1.37Å | 1.38Å | Aromatic |
| C3 | N5 | doub | 1.31Å | 1.33Å | Aromatic |
| C3 | N6 | sing | 1.40Å | 1.40Å | |
| C4 | C13 | sing | 1.48Å | 1.48Å | |
| N6 | C7 | sing | 1.35Å | 1.38Å | |
| C7 | C9 | sing | 1.48Å | 1.50Å | |
| C7 | O2 | doub | 1.22Å | 1.23Å | |
| C9 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C11 | O17 | sing | 1.36Å | 1.37Å | |
| C12 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | O18 | sing | 1.36Å | 1.37Å | |
| C13 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C20 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| O17 | C21 | sing | 1.43Å | 1.43Å | |
| O18 | C | sing | 1.43Å | 1.43Å | |
| C19 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N6 | H6 | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C | HC1 | sing | 1.09Å | 1.10Å | |
| C | HC2 | sing | 1.09Å | 1.10Å | |
| C | HC3 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | N1 | N5 | 113.0° | 107.8° |
| N1 | C4 | C2 | 106.1° | 107.5° |
| N1 | C4 | C13 | 123.3° | 126.2° |
| C4 | N1 | H1 | 123.5° | 126.2° |
| N1 | N5 | C3 | 103.5° | 108.5° |
| N5 | N1 | H1 | 123.5° | 126.0° |
| C3 | C2 | C4 | 105.2° | 107.8° |
| C2 | C3 | N5 | 112.3° | 108.4° |
| C2 | C3 | N6 | 130.1° | 125.8° |
| C3 | C2 | H2 | 127.4° | 126.1° |
| C2 | C4 | C13 | 130.4° | 126.3° |
| C4 | C2 | H2 | 127.4° | 126.1° |
| N5 | C3 | N6 | 117.6° | 125.8° |
| C3 | N6 | C7 | 127.0° | 120.0° |
| C3 | N6 | H6 | 116.5° | 120.0° |
| C4 | C13 | C19 | 120.4° | 120.2° |
| C4 | C13 | C20 | 120.1° | 120.2° |
| N6 | C7 | C9 | 117.2° | 119.9° |
| N6 | C7 | O2 | 121.9° | 120.0° |
| C7 | N6 | H6 | 116.5° | 120.0° |
| C9 | C7 | O2 | 121.0° | 120.1° |
| C7 | C9 | C10 | 118.1° | 120.0° |
| C7 | C9 | C15 | 122.6° | 120.2° |
| C10 | C9 | C15 | 119.2° | 119.8° |
| C9 | C10 | C11 | 120.3° | 119.8° |
| C9 | C10 | H10 | 119.8° | 120.1° |
| C9 | C15 | C16 | 121.2° | 120.0° |
| C9 | C15 | H15 | 119.4° | 120.0° |
| C10 | C11 | C12 | 119.8° | 120.0° |
| C10 | C11 | O17 | 125.1° | 120.0° |
| C11 | C10 | H10 | 119.9° | 120.1° |
| C12 | C11 | O17 | 115.2° | 120.0° |
| C11 | C12 | C16 | 119.6° | 120.1° |
| C11 | C12 | O18 | 115.4° | 119.9° |
| C11 | O17 | C21 | 118.2° | 117.0° |
| C16 | C12 | O18 | 125.1° | 119.9° |
| C12 | C16 | C15 | 119.9° | 120.2° |
| C12 | C16 | H16 | 120.0° | 120.0° |
| C12 | O18 | C | 118.3° | 117.0° |
| C19 | C13 | C20 | 118.5° | 119.7° |
| C13 | C19 | C23 | 120.4° | 119.9° |
| C13 | C19 | H19 | 119.8° | 120.1° |
| C13 | C20 | C22 | 120.4° | 119.9° |
| C13 | C20 | H20 | 119.8° | 120.0° |
| C16 | C15 | H15 | 119.4° | 120.0° |
| C15 | C16 | H16 | 120.0° | 119.9° |
| O17 | C21 | H211 | 109.5° | 109.5° |
| O17 | C21 | H212 | 109.5° | 109.5° |
| O17 | C21 | H213 | 109.5° | 109.4° |
| O18 | C | HC1 | 109.5° | 109.5° |
| O18 | C | HC2 | 109.5° | 109.5° |
| O18 | C | HC3 | 109.4° | 109.5° |
| C19 | C23 | C24 | 120.4° | 120.1° |
| C23 | C19 | H19 | 119.8° | 120.0° |
| C19 | C23 | H23 | 119.8° | 120.0° |
| C20 | C22 | C24 | 120.3° | 120.1° |
| C22 | C20 | H20 | 119.8° | 120.1° |
| C20 | C22 | H22 | 119.9° | 119.9° |
| C22 | C24 | C23 | 119.7° | 120.3° |
| C24 | C22 | H22 | 119.9° | 119.9° |
| C22 | C24 | H24 | 120.1° | 119.8° |
| C24 | C23 | H23 | 119.8° | 119.9° |
| C23 | C24 | H24 | 120.1° | 119.9° |
| H211 | C21 | H212 | 109.5° | 109.5° |
| H211 | C21 | H213 | 109.5° | 109.5° |
| H212 | C21 | H213 | 109.5° | 109.4° |
| HC1 | C | HC2 | 109.5° | 109.5° |
| HC1 | C | HC3 | 109.5° | 109.5° |
| HC2 | C | HC3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | N1 | N5 | H1 | 180.0° | 179.8° |
| N1 | C4 | C2 | C3 | 1.2° | 0.0° |
| N1 | C4 | C2 | C13 | 174.7° | 180.0° |
| C4 | N1 | N5 | C3 | 0.1° | 0.0° |
| N1 | C4 | C13 | C19 | 28.4° | 0.0° |
| N1 | C4 | C13 | C20 | 163.0° | 179.8° |
| N1 | C4 | C2 | H2 | 178.8° | 180.0° |
| N1 | N5 | C3 | C2 | 0.8° | 0.0° |
| N5 | N1 | C4 | C2 | 0.8° | 0.0° |
| N1 | N5 | C3 | N6 | 179.9° | 179.9° |
| N5 | N1 | C4 | C13 | 176.0° | 180.0° |
| C3 | C2 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | N5 | N6 | 179.3° | 179.9° |
| C3 | C2 | C4 | C13 | 175.9° | 180.0° |
| C2 | C3 | N6 | C7 | 2.0° | 0.1° |
| C2 | C3 | N6 | H6 | 178.0° | 179.9° |
| C4 | C2 | C3 | N5 | 1.3° | 0.0° |
| C4 | C2 | C3 | N6 | 179.5° | 179.9° |
| C2 | C4 | C13 | C19 | 145.5° | 180.0° |
| C2 | C4 | C13 | C20 | 23.1° | 0.2° |
| C2 | C4 | N1 | H1 | 179.2° | 179.7° |
| N5 | C3 | N6 | C7 | 178.8° | 179.9° |
| C3 | N5 | N1 | H1 | 180.0° | 179.7° |
| N5 | C3 | C2 | H2 | 178.7° | 180.0° |
| N5 | C3 | N6 | H6 | 1.2° | 0.2° |
| C3 | N6 | C7 | H6 | 180.0° | 179.9° |
| C3 | N6 | C7 | C9 | 176.8° | 180.0° |
| C3 | N6 | C7 | O2 | 4.7° | 0.0° |
| N6 | C3 | C2 | H2 | 0.5° | 0.1° |
| C4 | C13 | C19 | C20 | 168.8° | 179.8° |
| C4 | C13 | C19 | C23 | 174.1° | 180.0° |
| C4 | C13 | C20 | C22 | 174.9° | 180.0° |
| C13 | C4 | N1 | H1 | 4.0° | 0.2° |
| C13 | C4 | C2 | H2 | 4.1° | 0.1° |
| C4 | C13 | C19 | H19 | 5.9° | 0.0° |
| C4 | C13 | C20 | H20 | 5.1° | 0.1° |
| N6 | C7 | C9 | O2 | 178.5° | 180.0° |
| N6 | C7 | C9 | C10 | 153.7° | 180.0° |
| N6 | C7 | C9 | C15 | 30.0° | 0.3° |
| C7 | C9 | C10 | C15 | 176.4° | 179.7° |
| C7 | C9 | C10 | C11 | 178.8° | 180.0° |
| C7 | C9 | C15 | C16 | 178.0° | 179.8° |
| C9 | C7 | N6 | H6 | 3.2° | 0.1° |
| C7 | C9 | C10 | H10 | 1.2° | 0.1° |
| C7 | C9 | C15 | H15 | 2.0° | 0.0° |
| O2 | C7 | C9 | C10 | 27.8° | 0.0° |
| O2 | C7 | C9 | C15 | 148.5° | 179.7° |
| O2 | C7 | N6 | H6 | 175.3° | 179.9° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 1.5° | 0.0° |
| C9 | C10 | C11 | O17 | 179.5° | 180.0° |
| C10 | C9 | C15 | C16 | 1.8° | 0.5° |
| C10 | C9 | C15 | H15 | 178.2° | 179.7° |
| C15 | C9 | C10 | C11 | 2.4° | 0.2° |
| C9 | C15 | C16 | C12 | 0.3° | 0.5° |
| C9 | C15 | C16 | H15 | 180.0° | 179.8° |
| C15 | C9 | C10 | H10 | 177.6° | 179.8° |
| C9 | C15 | C16 | H16 | 179.7° | 179.8° |
| C10 | C11 | C12 | O17 | 179.0° | 179.9° |
| C10 | C11 | C12 | C16 | 0.0° | 0.0° |
| C10 | C11 | C12 | O18 | 179.3° | 180.0° |
| C10 | C11 | O17 | C21 | 11.0° | 0.0° |
| C11 | C12 | C16 | O18 | 179.3° | 180.0° |
| C11 | C12 | C16 | C15 | 0.6° | 0.2° |
| C12 | C11 | O17 | C21 | 168.0° | 180.0° |
| C11 | C12 | O18 | C | 172.8° | 180.0° |
| C12 | C11 | C10 | H10 | 178.4° | 179.9° |
| C11 | C12 | C16 | H16 | 179.4° | 179.9° |
| O17 | C11 | C12 | C16 | 179.1° | 180.0° |
| O17 | C11 | C12 | O18 | 0.3° | 0.0° |
| O17 | C11 | C10 | H10 | 0.5° | 0.0° |
| C11 | O17 | C21 | H211 | 180.0° | 60.0° |
| C11 | O17 | C21 | H212 | 60.0° | 60.0° |
| C11 | O17 | C21 | H213 | 60.0° | 180.0° |
| C12 | C16 | C15 | H16 | 180.0° | 179.7° |
| C16 | C12 | O18 | C | 6.5° | 0.0° |
| C12 | C16 | C15 | H15 | 179.7° | 179.7° |
| O18 | C12 | C16 | C15 | 179.9° | 179.8° |
| O18 | C12 | C16 | H16 | 0.1° | 0.1° |
| C12 | O18 | C | HC1 | 180.0° | 180.0° |
| C12 | O18 | C | HC2 | 60.0° | 60.0° |
| C12 | O18 | C | HC3 | 60.0° | 60.0° |
| C13 | C19 | C23 | H19 | 180.0° | 180.0° |
| C19 | C13 | C20 | C22 | 6.2° | 0.2° |
| C13 | C19 | C23 | C24 | 1.2° | 0.0° |
| C19 | C13 | C20 | H20 | 173.9° | 179.7° |
| C13 | C19 | C23 | H23 | 178.8° | 180.0° |
| C20 | C13 | C19 | C23 | 5.4° | 0.2° |
| C13 | C20 | C22 | H20 | 180.0° | 179.9° |
| C13 | C20 | C22 | C24 | 2.8° | 0.0° |
| C20 | C13 | C19 | H19 | 174.7° | 179.8° |
| C13 | C20 | C22 | H22 | 177.2° | 179.9° |
| O17 | C21 | H211 | H212 | 120.0° | 120.1° |
| O17 | C21 | H211 | H213 | 120.0° | 120.0° |
| O17 | C21 | H212 | H213 | 120.0° | 120.0° |
| O18 | C | HC1 | HC2 | 120.0° | 120.0° |
| O18 | C | HC1 | HC3 | 120.0° | 120.0° |
| O18 | C | HC2 | HC3 | 120.0° | 120.0° |
| C19 | C23 | C24 | C22 | 2.3° | 0.2° |
| C19 | C23 | C24 | H23 | 180.0° | 180.0° |
| C19 | C23 | C24 | H24 | 177.7° | 180.0° |
| C20 | C22 | C24 | H22 | 180.0° | 179.9° |
| C20 | C22 | C24 | C23 | 1.5° | 0.2° |
| C20 | C22 | C24 | H24 | 178.5° | 180.0° |
| C22 | C24 | C23 | H24 | 180.0° | 179.8° |
| C24 | C22 | C20 | H20 | 177.2° | 179.9° |
| C22 | C24 | C23 | H23 | 177.7° | 179.8° |
| C24 | C23 | C19 | H19 | 178.8° | 180.0° |
| C23 | C24 | C22 | H22 | 178.5° | 179.7° |
| H15 | C15 | C16 | H16 | 0.3° | 0.0° |
| H19 | C19 | C23 | H23 | 1.2° | 0.0° |
| H20 | C20 | C22 | H22 | 2.8° | 0.0° |
| H211 | C21 | H212 | H213 | 120.0° | 120.0° |
| HC1 | C | HC2 | HC3 | 120.0° | 120.0° |
| H23 | C23 | C24 | H24 | 2.3° | 0.0° |
| H22 | C22 | C24 | H24 | 1.5° | 0.1° |
