6RU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | doub | 1.35Å | 1.38Å | Aromatic |
| C7 | N2 | sing | 1.36Å | 1.33Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| N2 | C8 | sing | 1.40Å | 1.34Å | |
| N2 | C4 | sing | 1.37Å | 1.34Å | Aromatic |
| C8 | C13 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.37Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.47Å | 1.51Å | |
| C3 | N1 | doub | 1.33Å | 1.37Å | Aromatic |
| C3 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| N1 | C2 | sing | 1.33Å | 1.37Å | Aromatic |
| C1 | N | sing | 1.47Å | 1.46Å | |
| N3 | C14 | doub | 1.33Å | 1.36Å | Aromatic |
| C2 | N | sing | 1.38Å | 1.42Å | |
| C2 | N5 | doub | 1.33Å | 1.36Å | Aromatic |
| N | C | sing | 1.46Å | 1.46Å | |
| C14 | N5 | sing | 1.33Å | 1.36Å | Aromatic |
| C14 | N4 | sing | 1.38Å | 1.40Å | |
| C15 | N4 | sing | 1.47Å | 1.46Å | |
| N4 | C16 | sing | 1.46Å | 1.46Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C7 | N2 | 104.9° | 108.5° |
| C7 | C6 | C5 | 107.8° | 107.8° |
| C7 | C6 | H5 | 126.1° | 126.1° |
| C6 | C7 | H6 | 127.5° | 125.7° |
| C7 | N2 | C8 | 124.5° | 125.7° |
| C7 | N2 | C4 | 115.1° | 108.6° |
| N2 | C7 | H6 | 127.5° | 125.8° |
| C6 | C5 | C4 | 108.4° | 107.3° |
| C6 | C5 | H4 | 125.8° | 126.3° |
| C5 | C6 | H5 | 126.1° | 126.2° |
| C10 | C9 | C8 | 121.7° | 119.9° |
| C9 | C10 | C11 | 120.4° | 120.1° |
| C10 | C9 | H7 | 119.2° | 120.0° |
| C9 | C10 | H8 | 119.8° | 120.0° |
| C9 | C8 | N2 | 122.4° | 120.0° |
| C9 | C8 | C13 | 116.4° | 119.9° |
| C8 | C9 | H7 | 119.2° | 120.1° |
| C10 | C11 | C12 | 119.5° | 120.1° |
| C11 | C10 | H8 | 119.8° | 119.9° |
| C10 | C11 | H9 | 120.3° | 120.0° |
| C8 | N2 | C4 | 120.4° | 125.7° |
| N2 | C8 | C13 | 121.1° | 120.1° |
| N2 | C4 | C5 | 103.9° | 107.8° |
| N2 | C4 | C3 | 129.3° | 126.2° |
| C8 | C13 | C12 | 122.7° | 119.9° |
| C8 | C13 | H20 | 118.6° | 120.0° |
| C11 | C12 | C13 | 119.4° | 120.1° |
| C12 | C11 | H9 | 120.3° | 119.9° |
| C11 | C12 | H10 | 120.3° | 120.0° |
| C13 | C12 | H10 | 120.3° | 119.9° |
| C12 | C13 | H20 | 118.7° | 120.1° |
| C5 | C4 | C3 | 126.9° | 126.1° |
| C4 | C5 | H4 | 125.8° | 126.3° |
| C4 | C3 | N1 | 123.5° | 120.1° |
| C4 | C3 | N3 | 118.3° | 120.0° |
| N1 | C3 | N3 | 118.2° | 119.9° |
| C3 | N1 | C2 | 122.6° | 120.0° |
| C3 | N3 | C14 | 120.5° | 119.9° |
| N1 | C2 | N | 121.6° | 120.0° |
| N1 | C2 | N5 | 117.4° | 120.0° |
| C1 | N | C2 | 121.7° | 120.0° |
| C1 | N | C | 116.0° | 120.0° |
| N | C1 | H1 | 109.5° | 109.5° |
| N | C1 | H2 | 109.5° | 109.4° |
| N | C1 | H3 | 109.4° | 109.5° |
| N3 | C14 | N5 | 120.7° | 120.1° |
| N3 | C14 | N4 | 118.1° | 120.0° |
| N | C2 | N5 | 121.0° | 120.0° |
| C2 | N | C | 122.4° | 120.0° |
| C2 | N5 | C14 | 120.6° | 120.1° |
| N | C | H17 | 109.5° | 109.4° |
| N | C | H18 | 109.5° | 109.5° |
| N | C | H19 | 109.4° | 109.5° |
| N5 | C14 | N4 | 121.2° | 119.9° |
| C14 | N4 | C15 | 119.3° | 119.9° |
| C14 | N4 | C16 | 120.8° | 120.0° |
| C15 | N4 | C16 | 119.8° | 120.0° |
| N4 | C15 | H14 | 109.5° | 109.5° |
| N4 | C15 | H15 | 109.5° | 109.5° |
| N4 | C15 | H16 | 109.5° | 109.5° |
| N4 | C16 | H11 | 109.5° | 109.5° |
| N4 | C16 | H12 | 109.4° | 109.5° |
| N4 | C16 | H13 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H11 | C16 | H12 | 109.5° | 109.5° |
| H11 | C16 | H13 | 109.5° | 109.5° |
| H12 | C16 | H13 | 109.5° | 109.5° |
| H14 | C15 | H15 | 109.5° | 109.5° |
| H14 | C15 | H16 | 109.4° | 109.4° |
| H15 | C15 | H16 | 109.5° | 109.5° |
| H17 | C | H18 | 109.4° | 109.5° |
| H17 | C | H19 | 109.5° | 109.5° |
| H18 | C | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C7 | N2 | H6 | 180.0° | 179.8° |
| C7 | C6 | C5 | H5 | 180.0° | 179.9° |
| C6 | C7 | N2 | C8 | 179.9° | 180.0° |
| C6 | C7 | N2 | C4 | 0.2° | 0.4° |
| C7 | C6 | C5 | C4 | 0.1° | 0.0° |
| C7 | C6 | C5 | H4 | 179.9° | 180.0° |
| N2 | C7 | C6 | C5 | 0.1° | 0.2° |
| C7 | N2 | C8 | C9 | 80.2° | 121.5° |
| C7 | N2 | C8 | C4 | 179.9° | 179.5° |
| C7 | N2 | C8 | C13 | 103.1° | 58.2° |
| C7 | N2 | C4 | C5 | 0.1° | 0.4° |
| C7 | N2 | C4 | C3 | 179.9° | 179.8° |
| N2 | C7 | C6 | H5 | 179.8° | 179.7° |
| C6 | C5 | C4 | N2 | 0.0° | 0.3° |
| C6 | C5 | C4 | H4 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 180.0° | 180.0° |
| C5 | C6 | C7 | H6 | 179.9° | 180.0° |
| C10 | C9 | C8 | H7 | 180.0° | 180.0° |
| C9 | C10 | C11 | H8 | 180.0° | 180.0° |
| C10 | C9 | C8 | N2 | 178.3° | 179.7° |
| C10 | C9 | C8 | C13 | 1.4° | 0.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.0° |
| C9 | C10 | C11 | H9 | 179.9° | 180.0° |
| C8 | C9 | C10 | C11 | 0.7° | 0.0° |
| C9 | C8 | N2 | C13 | 176.7° | 179.7° |
| C9 | C8 | N2 | C4 | 99.7° | 59.1° |
| C9 | C8 | C13 | C12 | 1.3° | 0.0° |
| C8 | C9 | C10 | H8 | 179.3° | 180.0° |
| C9 | C8 | C13 | H20 | 178.7° | 180.0° |
| C10 | C11 | C12 | H9 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.2° | 0.1° |
| C11 | C10 | C9 | H7 | 179.3° | 180.0° |
| C10 | C11 | C12 | H10 | 179.9° | 180.0° |
| N2 | C8 | C13 | C12 | 178.2° | 179.7° |
| C8 | N2 | C4 | C5 | 180.0° | 180.0° |
| C8 | N2 | C4 | C3 | 0.0° | 0.3° |
| C8 | N2 | C7 | H6 | 0.0° | 0.2° |
| N2 | C8 | C9 | H7 | 1.8° | 0.3° |
| N2 | C8 | C13 | H20 | 1.8° | 0.3° |
| C4 | N2 | C8 | C13 | 77.0° | 121.3° |
| N2 | C4 | C5 | C3 | 180.0° | 179.7° |
| N2 | C4 | C3 | N1 | 16.8° | 171.4° |
| N2 | C4 | C3 | N3 | 163.7° | 8.7° |
| N2 | C4 | C5 | H4 | 180.0° | 179.8° |
| C4 | N2 | C7 | H6 | 179.9° | 179.8° |
| C8 | C13 | C12 | C11 | 0.6° | 0.0° |
| C8 | C13 | C12 | H20 | 180.0° | 180.0° |
| C13 | C8 | C9 | H7 | 178.6° | 179.9° |
| C8 | C13 | C12 | H10 | 179.4° | 180.0° |
| C11 | C12 | C13 | H10 | 180.0° | 180.0° |
| C12 | C11 | C10 | H8 | 179.9° | 180.0° |
| C11 | C12 | C13 | H20 | 179.4° | 179.9° |
| C13 | C12 | C11 | H9 | 179.8° | 180.0° |
| C5 | C4 | C3 | N1 | 163.2° | 8.3° |
| C5 | C4 | C3 | N3 | 16.3° | 171.6° |
| C4 | C5 | C6 | H5 | 179.9° | 180.0° |
| C4 | C3 | N1 | N3 | 179.5° | 180.0° |
| C4 | C3 | N1 | C2 | 179.7° | 180.0° |
| C4 | C3 | N3 | C14 | 179.9° | 179.7° |
| C3 | C4 | C5 | H4 | 0.0° | 0.1° |
| N1 | C3 | N3 | C14 | 0.3° | 0.3° |
| C3 | N1 | C2 | N | 179.4° | 179.9° |
| C3 | N1 | C2 | N5 | 0.1° | 0.2° |
| N3 | C3 | N1 | C2 | 0.2° | 0.1° |
| C3 | N3 | C14 | N5 | 0.1° | 0.2° |
| C3 | N3 | C14 | N4 | 179.3° | 179.7° |
| N1 | C2 | N | C1 | 6.1° | 179.7° |
| N1 | C2 | N | N5 | 179.3° | 179.7° |
| N1 | C2 | N | C | 173.2° | 0.3° |
| N1 | C2 | N5 | C14 | 0.3° | 0.3° |
| C1 | N | C2 | C | 179.3° | 180.0° |
| C1 | N | C2 | N5 | 174.6° | 0.0° |
| N | C1 | H1 | H2 | 120.0° | 119.9° |
| N | C1 | H1 | H3 | 120.0° | 120.1° |
| N | C1 | H2 | H3 | 119.9° | 120.0° |
| C1 | N | C | H17 | 180.0° | 0.1° |
| C1 | N | C | H18 | 60.0° | 120.0° |
| C1 | N | C | H19 | 60.0° | 120.0° |
| N3 | C14 | N5 | C2 | 0.3° | 0.1° |
| N3 | C14 | N5 | N4 | 179.2° | 179.9° |
| N3 | C14 | N4 | C15 | 18.7° | 5.6° |
| N3 | C14 | N4 | C16 | 159.9° | 174.4° |
| N | C2 | N5 | C14 | 179.7° | 180.0° |
| C2 | N | C1 | H1 | 180.0° | 90.0° |
| C2 | N | C1 | H2 | 60.0° | 150.0° |
| C2 | N | C1 | H3 | 60.0° | 30.0° |
| C2 | N | C | H17 | 0.6° | 180.0° |
| C2 | N | C | H18 | 120.6° | 60.0° |
| C2 | N | C | H19 | 119.4° | 60.0° |
| N5 | C2 | N | C | 6.1° | 180.0° |
| C2 | N5 | C14 | N4 | 179.0° | 180.0° |
| C | N | C1 | H1 | 0.6° | 89.9° |
| C | N | C1 | H2 | 120.6° | 30.0° |
| C | N | C1 | H3 | 119.4° | 150.0° |
| N | C | H17 | H18 | 120.0° | 120.0° |
| N | C | H17 | H19 | 120.0° | 119.9° |
| N | C | H18 | H19 | 120.0° | 120.0° |
| N5 | C14 | N4 | C15 | 162.1° | 174.4° |
| N5 | C14 | N4 | C16 | 19.3° | 5.6° |
| C14 | N4 | C15 | C16 | 178.6° | 180.0° |
| C14 | N4 | C16 | H11 | 180.0° | 90.0° |
| C14 | N4 | C16 | H12 | 60.0° | 30.0° |
| C14 | N4 | C16 | H13 | 60.0° | 150.0° |
| C14 | N4 | C15 | H14 | 180.0° | 178.4° |
| C14 | N4 | C15 | H15 | 60.0° | 58.5° |
| C14 | N4 | C15 | H16 | 60.0° | 61.6° |
| C15 | N4 | C16 | H11 | 1.4° | 90.0° |
| C15 | N4 | C16 | H12 | 118.6° | 150.0° |
| C15 | N4 | C16 | H13 | 121.4° | 30.0° |
| N4 | C15 | H14 | H15 | 120.0° | 120.0° |
| N4 | C15 | H14 | H16 | 120.0° | 120.0° |
| N4 | C15 | H15 | H16 | 120.0° | 120.0° |
| N4 | C16 | H11 | H12 | 120.0° | 120.0° |
| N4 | C16 | H11 | H13 | 120.0° | 120.0° |
| N4 | C16 | H12 | H13 | 120.0° | 120.0° |
| C16 | N4 | C15 | H14 | 1.4° | 1.6° |
| C16 | N4 | C15 | H15 | 121.4° | 121.6° |
| C16 | N4 | C15 | H16 | 118.6° | 118.4° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C5 | C6 | H5 | 0.1° | 0.1° |
| H5 | C6 | C7 | H6 | 0.1° | 0.1° |
| H7 | C9 | C10 | H8 | 0.7° | 0.0° |
| H8 | C10 | C11 | H9 | 0.1° | 0.0° |
| H9 | C11 | C12 | H10 | 0.1° | 0.0° |
| H10 | C12 | C13 | H20 | 0.6° | 0.0° |
| H11 | C16 | H12 | H13 | 120.0° | 120.0° |
| H14 | C15 | H15 | H16 | 120.0° | 120.0° |
| H17 | C | H18 | H19 | 120.0° | 120.0° |
