4YU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | N1 | sing | 1.46Å | 1.49Å | |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| N1 | C7 | sing | 1.35Å | 1.34Å | Aromatic |
| N1 | C10 | sing | 1.38Å | 1.35Å | Aromatic |
| C7 | C6 | doub | 1.36Å | 1.48Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| O2 | C5 | doub | 1.22Å | 1.22Å | |
| C6 | C16 | sing | 1.47Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.47Å | 1.50Å | |
| C16 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | N | sing | 1.35Å | 1.34Å | |
| C15 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | O3 | sing | 1.36Å | 1.38Å | |
| N | C4 | sing | 1.47Å | 1.46Å | |
| O3 | C14 | sing | 1.43Å | 1.43Å | |
| C4 | C3 | sing | 1.51Å | 1.53Å | |
| C3 | C2 | doub | 1.33Å | 1.54Å | |
| C2 | C1 | sing | 1.47Å | 1.52Å | |
| C1 | O1 | doub | 1.22Å | 1.22Å | |
| C1 | O | sing | 1.35Å | 1.46Å | |
| O | C | sing | 1.45Å | 1.43Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.08Å | 1.08Å | |
| C3 | H20 | sing | 1.08Å | 1.08Å | |
| N | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | N1 | C7 | 124.4° | 124.8° |
| C9 | N1 | C10 | 125.3° | 124.8° |
| N1 | C9 | H6 | 109.5° | 109.5° |
| N1 | C9 | H7 | 109.4° | 109.4° |
| N1 | C9 | H8 | 109.5° | 109.4° |
| C8 | C7 | N1 | 127.5° | 125.1° |
| C8 | C7 | C6 | 126.8° | 125.1° |
| C7 | C8 | H3 | 109.5° | 109.5° |
| C7 | C8 | H4 | 109.4° | 109.5° |
| C7 | C8 | H5 | 109.4° | 109.4° |
| C7 | N1 | C10 | 110.3° | 110.4° |
| N1 | C7 | C6 | 105.8° | 109.8° |
| N1 | C10 | C11 | 131.1° | 133.1° |
| N1 | C10 | C16 | 110.5° | 107.5° |
| C7 | C6 | C16 | 107.6° | 106.5° |
| C7 | C6 | C5 | 125.8° | 126.7° |
| C11 | C10 | C16 | 118.4° | 119.4° |
| C10 | C11 | C12 | 120.5° | 120.0° |
| C10 | C11 | H9 | 119.8° | 120.0° |
| C10 | C16 | C6 | 105.8° | 105.9° |
| C10 | C16 | C15 | 121.4° | 120.1° |
| C11 | C12 | C13 | 120.9° | 120.6° |
| C12 | C11 | H9 | 119.7° | 120.0° |
| C11 | C12 | H10 | 119.6° | 119.7° |
| O2 | C5 | C6 | 115.8° | 120.0° |
| O2 | C5 | N | 121.3° | 120.0° |
| C16 | C6 | C5 | 126.6° | 126.8° |
| C6 | C16 | C15 | 132.8° | 134.0° |
| C6 | C5 | N | 122.9° | 120.0° |
| C16 | C15 | C13 | 119.7° | 119.6° |
| C16 | C15 | H14 | 120.1° | 120.1° |
| C12 | C13 | C15 | 119.1° | 120.2° |
| C12 | C13 | O3 | 117.6° | 119.9° |
| C13 | C12 | H10 | 119.5° | 119.7° |
| C5 | N | C4 | 123.1° | 120.0° |
| C5 | N | H22 | 118.5° | 120.0° |
| C15 | C13 | O3 | 123.3° | 119.9° |
| C13 | C15 | H14 | 120.2° | 120.3° |
| C13 | O3 | C14 | 124.8° | 117.0° |
| N | C4 | C3 | 119.8° | 109.4° |
| N | C4 | H1 | 106.8° | 109.5° |
| N | C4 | H2 | 106.8° | 109.5° |
| C4 | N | H22 | 118.5° | 120.1° |
| O3 | C14 | H11 | 109.5° | 109.5° |
| O3 | C14 | H12 | 109.5° | 109.5° |
| O3 | C14 | H13 | 109.5° | 109.4° |
| C4 | C3 | C2 | 110.1° | 120.0° |
| C3 | C4 | H1 | 106.9° | 109.5° |
| C3 | C4 | H2 | 106.8° | 109.5° |
| C4 | C3 | H20 | 125.0° | 120.0° |
| C3 | C2 | C1 | 114.0° | 120.0° |
| C3 | C2 | H18 | 123.0° | 120.0° |
| C2 | C3 | H20 | 125.0° | 120.0° |
| C2 | C1 | O1 | 120.8° | 120.0° |
| C2 | C1 | O | 119.5° | 120.0° |
| C1 | C2 | H18 | 123.0° | 120.0° |
| O1 | C1 | O | 119.7° | 120.0° |
| C1 | O | C | 122.3° | 117.0° |
| O | C | H15 | 109.5° | 109.4° |
| O | C | H16 | 109.4° | 109.5° |
| O | C | H17 | 109.5° | 109.5° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H3 | C8 | H4 | 109.5° | 109.5° |
| H3 | C8 | H5 | 109.5° | 109.5° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H6 | C9 | H7 | 109.5° | 109.5° |
| H6 | C9 | H8 | 109.5° | 109.5° |
| H7 | C9 | H8 | 109.5° | 109.5° |
| H11 | C14 | H12 | 109.5° | 109.5° |
| H11 | C14 | H13 | 109.5° | 109.4° |
| H12 | C14 | H13 | 109.5° | 109.5° |
| H15 | C | H16 | 109.4° | 109.5° |
| H15 | C | H17 | 109.5° | 109.5° |
| H16 | C | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | N1 | C7 | C8 | 0.3° | 0.1° |
| C9 | N1 | C7 | C10 | 179.8° | 179.8° |
| C9 | N1 | C7 | C6 | 179.6° | 179.9° |
| C9 | N1 | C10 | C11 | 0.2° | 0.2° |
| C9 | N1 | C10 | C16 | 179.9° | 179.8° |
| N1 | C9 | H6 | H7 | 120.0° | 120.0° |
| N1 | C9 | H6 | H8 | 120.0° | 120.0° |
| N1 | C9 | H7 | H8 | 120.0° | 119.9° |
| C8 | C7 | N1 | C6 | 179.9° | 180.0° |
| C8 | C7 | N1 | C10 | 180.0° | 179.7° |
| C8 | C7 | C6 | C16 | 179.7° | 180.0° |
| C8 | C7 | C6 | C5 | 0.6° | 0.3° |
| C7 | C8 | H3 | H4 | 120.0° | 120.0° |
| C7 | C8 | H3 | H5 | 120.0° | 120.0° |
| C7 | C8 | H4 | H5 | 120.0° | 120.0° |
| C7 | N1 | C10 | C11 | 180.0° | 180.0° |
| C7 | N1 | C10 | C16 | 0.1° | 0.4° |
| N1 | C7 | C6 | C16 | 0.3° | 0.0° |
| N1 | C7 | C6 | C5 | 179.5° | 179.8° |
| N1 | C7 | C8 | H3 | 90.0° | 90.0° |
| N1 | C7 | C8 | H4 | 150.1° | 150.0° |
| N1 | C7 | C8 | H5 | 30.1° | 30.0° |
| C7 | N1 | C9 | H6 | 180.0° | 89.9° |
| C7 | N1 | C9 | H7 | 60.0° | 150.0° |
| C7 | N1 | C9 | H8 | 60.0° | 30.1° |
| C10 | N1 | C7 | C6 | 0.1° | 0.3° |
| N1 | C10 | C11 | C16 | 179.9° | 179.6° |
| N1 | C10 | C11 | C12 | 179.7° | 180.0° |
| N1 | C10 | C16 | C6 | 0.4° | 0.4° |
| N1 | C10 | C16 | C15 | 179.9° | 179.6° |
| C10 | N1 | C9 | H6 | 0.2° | 90.3° |
| C10 | N1 | C9 | H7 | 119.7° | 29.8° |
| C10 | N1 | C9 | H8 | 120.3° | 149.7° |
| N1 | C10 | C11 | H9 | 0.3° | 0.0° |
| C7 | C6 | C16 | C10 | 0.4° | 0.2° |
| C7 | C6 | C5 | O2 | 34.7° | 89.8° |
| C7 | C6 | C16 | C5 | 179.1° | 179.8° |
| C7 | C6 | C16 | C15 | 179.9° | 179.8° |
| C7 | C6 | C5 | N | 144.3° | 90.3° |
| C6 | C7 | C8 | H3 | 89.9° | 90.0° |
| C6 | C7 | C8 | H4 | 30.0° | 30.0° |
| C6 | C7 | C8 | H5 | 150.0° | 150.0° |
| C10 | C11 | C12 | H9 | 180.0° | 180.0° |
| C11 | C10 | C16 | C6 | 179.7° | 180.0° |
| C11 | C10 | C16 | C15 | 0.0° | 0.1° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C10 | C11 | C12 | H10 | 179.9° | 179.9° |
| C16 | C10 | C11 | C12 | 0.2° | 0.4° |
| C10 | C16 | C6 | C15 | 179.7° | 180.0° |
| C10 | C16 | C6 | C5 | 179.5° | 180.0° |
| C10 | C16 | C15 | C13 | 0.3° | 0.9° |
| C16 | C10 | C11 | H9 | 179.8° | 179.6° |
| C10 | C16 | C15 | H14 | 179.7° | 179.6° |
| C11 | C12 | C13 | H10 | 180.0° | 179.9° |
| C11 | C12 | C13 | C15 | 0.2° | 0.9° |
| C11 | C12 | C13 | O3 | 179.4° | 180.0° |
| O2 | C5 | C6 | C16 | 146.3° | 90.0° |
| O2 | C5 | C6 | N | 179.0° | 179.9° |
| O2 | C5 | N | C4 | 1.6° | 0.0° |
| O2 | C5 | N | H22 | 178.4° | 179.9° |
| C16 | C6 | C5 | N | 34.7° | 89.9° |
| C6 | C16 | C15 | C13 | 179.9° | 179.1° |
| C6 | C16 | C15 | H14 | 0.0° | 0.4° |
| C5 | C6 | C16 | C15 | 0.8° | 0.0° |
| C6 | C5 | N | C4 | 177.3° | 180.0° |
| C6 | C5 | N | H22 | 2.7° | 0.0° |
| C16 | C15 | C13 | C12 | 0.4° | 1.3° |
| C16 | C15 | C13 | H14 | 180.0° | 178.7° |
| C16 | C15 | C13 | O3 | 179.6° | 179.5° |
| C12 | C13 | C15 | O3 | 179.2° | 179.1° |
| C12 | C13 | O3 | C14 | 165.1° | 0.0° |
| C13 | C12 | C11 | H9 | 179.9° | 180.0° |
| C12 | C13 | C15 | H14 | 179.6° | 180.0° |
| C5 | N | C4 | H22 | 180.0° | 180.0° |
| C5 | N | C4 | C3 | 115.0° | 180.0° |
| C5 | N | C4 | H1 | 123.5° | 60.0° |
| C5 | N | C4 | H2 | 6.4° | 60.0° |
| C15 | C13 | O3 | C14 | 15.7° | 179.1° |
| C15 | C13 | C12 | H10 | 179.8° | 179.2° |
| O3 | C13 | C12 | H10 | 0.6° | 0.1° |
| C13 | O3 | C14 | H11 | 180.0° | 60.0° |
| C13 | O3 | C14 | H12 | 60.0° | 60.0° |
| C13 | O3 | C14 | H13 | 60.0° | 180.0° |
| O3 | C13 | C15 | H14 | 0.4° | 0.9° |
| N | C4 | C3 | H1 | 121.5° | 120.0° |
| N | C4 | C3 | H2 | 121.4° | 120.0° |
| N | C4 | C3 | C2 | 158.1° | 125.1° |
| N | C4 | H1 | H2 | 115.3° | 120.0° |
| N | C4 | C3 | H20 | 21.9° | 55.1° |
| O3 | C14 | H11 | H12 | 120.0° | 120.1° |
| O3 | C14 | H11 | H13 | 120.0° | 119.9° |
| O3 | C14 | H12 | H13 | 120.0° | 119.9° |
| C4 | C3 | C2 | H20 | 180.0° | 179.8° |
| C4 | C3 | C2 | C1 | 100.4° | 180.0° |
| C3 | C4 | H1 | H2 | 115.3° | 120.1° |
| C4 | C3 | C2 | H18 | 79.6° | 0.1° |
| C3 | C4 | N | H22 | 65.0° | 0.0° |
| C3 | C2 | C1 | H18 | 180.0° | 179.9° |
| C3 | C2 | C1 | O1 | 93.5° | 0.0° |
| C3 | C2 | C1 | O | 87.8° | 180.0° |
| C2 | C3 | C4 | H1 | 36.6° | 114.9° |
| C2 | C3 | C4 | H2 | 80.5° | 5.1° |
| C2 | C1 | O1 | O | 178.7° | 180.0° |
| C2 | C1 | O | C | 138.6° | 180.0° |
| C1 | C2 | C3 | H20 | 79.6° | 0.1° |
| O1 | C1 | O | C | 42.7° | 0.0° |
| O1 | C1 | C2 | H18 | 86.5° | 180.0° |
| C1 | O | C | H15 | 180.0° | 60.0° |
| C1 | O | C | H16 | 60.0° | 60.0° |
| C1 | O | C | H17 | 60.0° | 180.0° |
| O | C1 | C2 | H18 | 92.2° | 0.0° |
| O | C | H15 | H16 | 120.0° | 120.0° |
| O | C | H15 | H17 | 120.0° | 120.0° |
| O | C | H16 | H17 | 120.0° | 120.0° |
| H1 | C4 | C3 | H20 | 143.4° | 64.9° |
| H1 | C4 | N | H22 | 56.5° | 120.0° |
| H2 | C4 | C3 | H20 | 99.5° | 175.1° |
| H2 | C4 | N | H22 | 173.6° | 120.0° |
| H3 | C8 | H4 | H5 | 120.1° | 120.0° |
| H6 | C9 | H7 | H8 | 120.0° | 120.0° |
| H9 | C11 | C12 | H10 | 0.1° | 0.1° |
| H11 | C14 | H12 | H13 | 120.0° | 120.0° |
| H15 | C | H16 | H17 | 120.0° | 120.1° |
| H18 | C2 | C3 | H20 | 100.4° | 179.9° |
