5OQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | N | sing | 1.46Å | 1.46Å | |
| C | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.36Å | 1.36Å | Aromatic |
| C7 | N | sing | 1.35Å | 1.34Å | Aromatic |
| C7 | C6 | doub | 1.37Å | 1.37Å | Aromatic |
| N | N1 | sing | 1.40Å | 1.34Å | Aromatic |
| C6 | C5 | sing | 1.48Å | 1.49Å | |
| C6 | C8 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.43Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.41Å | Aromatic |
| N1 | C8 | doub | 1.31Å | 1.32Å | Aromatic |
| C4 | C3 | sing | 1.42Å | 1.42Å | Aromatic |
| C4 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | N2 | doub | 1.31Å | 1.31Å | Aromatic |
| C11 | N2 | sing | 1.33Å | 1.34Å | Aromatic |
| C11 | N3 | sing | 1.39Å | 1.38Å | |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| N3 | C13 | sing | 1.40Å | 1.39Å | |
| C13 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | O1 | sing | 1.43Å | 1.43Å | |
| C16 | O1 | sing | 1.36Å | 1.37Å | |
| C16 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C18 | O | sing | 1.36Å | 1.37Å | |
| O | C19 | sing | 1.43Å | 1.42Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| C | H15 | sing | 1.08Å | 1.08Å | |
| C8 | H16 | sing | 1.08Å | 1.08Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C7 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | N | C7 | 127.6° | 125.9° |
| C9 | N | N1 | 119.6° | 125.9° |
| N | C9 | H17 | 109.5° | 109.5° |
| N | C9 | H18 | 109.5° | 109.5° |
| N | C9 | H19 | 109.5° | 109.4° |
| C1 | C | C5 | 120.9° | 120.7° |
| C | C1 | C2 | 120.9° | 121.2° |
| C | C1 | H1 | 119.6° | 119.4° |
| C1 | C | H15 | 119.5° | 119.6° |
| C | C5 | C6 | 119.8° | 120.4° |
| C | C5 | C4 | 119.9° | 119.2° |
| C5 | C | H15 | 119.6° | 119.7° |
| C1 | C2 | C3 | 120.6° | 120.0° |
| C2 | C1 | H1 | 119.5° | 119.3° |
| C1 | C2 | H2 | 119.7° | 120.0° |
| N | C7 | C6 | 106.9° | 107.6° |
| C7 | N | N1 | 112.8° | 108.2° |
| N | C7 | H20 | 126.6° | 126.2° |
| C7 | C6 | C5 | 125.9° | 126.2° |
| C7 | C6 | C8 | 104.1° | 107.5° |
| C6 | C7 | H20 | 126.5° | 126.2° |
| N | N1 | C8 | 104.3° | 108.6° |
| C5 | C6 | C8 | 130.0° | 126.3° |
| C6 | C5 | C4 | 120.3° | 120.4° |
| C6 | C8 | N1 | 111.9° | 108.1° |
| C6 | C8 | H16 | 124.1° | 125.9° |
| C5 | C4 | C3 | 118.5° | 119.4° |
| C5 | C4 | C10 | 123.2° | 122.1° |
| C2 | C3 | C4 | 119.2° | 119.5° |
| C2 | C3 | C12 | 123.7° | 121.8° |
| C3 | C2 | H2 | 119.7° | 120.1° |
| N1 | C8 | H16 | 124.0° | 126.0° |
| C3 | C4 | C10 | 118.3° | 118.4° |
| C4 | C3 | C12 | 117.1° | 118.7° |
| C4 | C10 | C11 | 118.4° | 118.6° |
| C4 | C10 | H3 | 120.8° | 120.7° |
| C3 | C12 | N2 | 124.8° | 120.1° |
| C3 | C12 | H4 | 117.6° | 119.9° |
| C10 | C11 | N2 | 123.4° | 121.5° |
| C10 | C11 | N3 | 121.1° | 119.3° |
| C11 | C10 | H3 | 120.8° | 120.7° |
| C12 | N2 | C11 | 118.1° | 122.7° |
| N2 | C12 | H4 | 117.6° | 119.9° |
| N2 | C11 | N3 | 115.6° | 119.3° |
| C11 | N3 | C13 | 127.9° | 120.0° |
| C11 | N3 | H14 | 116.0° | 120.0° |
| C15 | C14 | C13 | 120.3° | 120.0° |
| C14 | C15 | C16 | 119.9° | 120.1° |
| C15 | C14 | H5 | 119.8° | 119.9° |
| C14 | C15 | H6 | 120.1° | 119.9° |
| C14 | C13 | N3 | 122.5° | 120.0° |
| C14 | C13 | C18 | 119.3° | 119.9° |
| C13 | C14 | H5 | 119.9° | 120.0° |
| C15 | C16 | O1 | 124.7° | 120.0° |
| C15 | C16 | C17 | 120.5° | 120.1° |
| C16 | C15 | H6 | 120.0° | 120.0° |
| N3 | C13 | C18 | 118.3° | 120.0° |
| C13 | N3 | H14 | 116.0° | 120.0° |
| C13 | C18 | C17 | 120.6° | 119.9° |
| C13 | C18 | O | 114.7° | 120.0° |
| C20 | O1 | C16 | 118.5° | 117.0° |
| O1 | C20 | H7 | 109.5° | 109.5° |
| O1 | C20 | H8 | 109.5° | 109.5° |
| O1 | C20 | H9 | 109.5° | 109.5° |
| O1 | C16 | C17 | 114.7° | 119.9° |
| C16 | C17 | C18 | 119.5° | 119.9° |
| C16 | C17 | H10 | 120.2° | 120.1° |
| C17 | C18 | O | 124.7° | 120.1° |
| C18 | C17 | H10 | 120.3° | 120.0° |
| C18 | O | C19 | 117.9° | 116.9° |
| O | C19 | H11 | 109.5° | 109.4° |
| O | C19 | H12 | 109.5° | 109.5° |
| O | C19 | H13 | 109.4° | 109.5° |
| H7 | C20 | H8 | 109.5° | 109.5° |
| H7 | C20 | H9 | 109.4° | 109.4° |
| H8 | C20 | H9 | 109.5° | 109.5° |
| H11 | C19 | H12 | 109.5° | 109.5° |
| H11 | C19 | H13 | 109.5° | 109.4° |
| H12 | C19 | H13 | 109.5° | 109.5° |
| H17 | C9 | H18 | 109.4° | 109.5° |
| H17 | C9 | H19 | 109.5° | 109.5° |
| H18 | C9 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | N | C7 | N1 | 179.6° | 179.7° |
| C9 | N | C7 | C6 | 179.4° | 179.9° |
| C9 | N | N1 | C8 | 179.6° | 180.0° |
| N | C9 | H17 | H18 | 120.0° | 120.0° |
| N | C9 | H17 | H19 | 120.0° | 120.0° |
| N | C9 | H18 | H19 | 120.0° | 120.0° |
| C9 | N | C7 | H20 | 0.6° | 0.2° |
| C1 | C | C5 | H15 | 180.0° | 179.5° |
| C | C1 | C2 | H1 | 180.0° | 179.7° |
| C1 | C | C5 | C6 | 177.5° | 179.8° |
| C1 | C | C5 | C4 | 0.5° | 0.5° |
| C | C1 | C2 | C3 | 0.2° | 0.3° |
| C | C1 | C2 | H2 | 179.8° | 179.8° |
| C5 | C | C1 | C2 | 0.1° | 0.5° |
| C | C5 | C6 | C7 | 84.7° | 50.0° |
| C | C5 | C6 | C4 | 178.0° | 179.8° |
| C | C5 | C6 | C8 | 97.7° | 130.3° |
| C | C5 | C4 | C3 | 0.6° | 0.2° |
| C | C5 | C4 | C10 | 179.9° | 179.8° |
| C5 | C | C1 | H1 | 179.9° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C1 | C2 | C3 | C12 | 179.3° | 179.9° |
| C2 | C1 | C | H15 | 179.9° | 180.0° |
| N | C7 | C6 | H20 | 180.0° | 179.7° |
| N | C7 | C6 | C5 | 177.7° | 179.9° |
| N | C7 | C6 | C8 | 0.3° | 0.4° |
| C7 | N | N1 | C8 | 0.1° | 0.3° |
| C7 | N | C9 | H17 | 179.6° | 89.7° |
| C7 | N | C9 | H18 | 59.6° | 30.3° |
| C7 | N | C9 | H19 | 60.4° | 150.3° |
| C6 | C7 | N | N1 | 0.2° | 0.4° |
| C7 | C6 | C5 | C8 | 177.5° | 179.7° |
| C7 | C6 | C5 | C4 | 93.2° | 129.7° |
| C7 | C6 | C8 | N1 | 0.3° | 0.2° |
| C7 | C6 | C8 | H16 | 179.7° | 179.8° |
| N | N1 | C8 | C6 | 0.1° | 0.0° |
| N | N1 | C8 | H16 | 179.8° | 179.9° |
| N1 | N | C9 | H17 | 0.0° | 89.9° |
| N1 | N | C9 | H18 | 120.0° | 150.1° |
| N1 | N | C9 | H19 | 120.0° | 30.1° |
| N1 | N | C7 | H20 | 179.7° | 180.0° |
| C5 | C6 | C8 | N1 | 177.7° | 179.9° |
| C6 | C5 | C4 | C3 | 177.3° | 180.0° |
| C6 | C5 | C4 | C10 | 1.9° | 0.0° |
| C6 | C5 | C | H15 | 2.5° | 0.3° |
| C5 | C6 | C8 | H16 | 2.4° | 0.1° |
| C5 | C6 | C7 | H20 | 2.3° | 0.3° |
| C8 | C6 | C5 | C4 | 84.3° | 49.9° |
| C6 | C8 | N1 | H16 | 180.0° | 180.0° |
| C8 | C6 | C7 | H20 | 179.7° | 180.0° |
| C5 | C4 | C3 | C2 | 0.3° | 0.0° |
| C5 | C4 | C3 | C10 | 179.3° | 180.0° |
| C5 | C4 | C3 | C12 | 178.9° | 180.0° |
| C5 | C4 | C10 | C11 | 179.0° | 180.0° |
| C5 | C4 | C10 | H3 | 1.0° | 0.0° |
| C4 | C5 | C | H15 | 179.5° | 180.0° |
| C2 | C3 | C4 | C12 | 179.3° | 179.9° |
| C2 | C3 | C4 | C10 | 179.7° | 180.0° |
| C2 | C3 | C12 | N2 | 179.4° | 180.0° |
| C3 | C2 | C1 | H1 | 179.8° | 180.0° |
| C2 | C3 | C12 | H4 | 0.6° | 0.1° |
| C3 | C4 | C10 | C11 | 0.3° | 0.0° |
| C4 | C3 | C12 | N2 | 0.2° | 0.1° |
| C4 | C3 | C2 | H2 | 179.9° | 179.9° |
| C3 | C4 | C10 | H3 | 179.7° | 180.0° |
| C4 | C3 | C12 | H4 | 179.8° | 180.0° |
| C10 | C4 | C3 | C12 | 0.4° | 0.1° |
| C4 | C10 | C11 | H3 | 180.0° | 180.0° |
| C4 | C10 | C11 | N2 | 0.0° | 0.0° |
| C4 | C10 | C11 | N3 | 180.0° | 179.9° |
| C3 | C12 | N2 | H4 | 180.0° | 179.9° |
| C3 | C12 | N2 | C11 | 0.1° | 0.1° |
| C12 | C3 | C2 | H2 | 0.7° | 0.0° |
| C10 | C11 | N2 | C12 | 0.2° | 0.1° |
| C10 | C11 | N2 | N3 | 180.0° | 180.0° |
| C10 | C11 | N3 | C13 | 7.3° | 173.7° |
| C10 | C11 | N3 | H14 | 172.7° | 6.4° |
| C12 | N2 | C11 | N3 | 179.8° | 179.9° |
| N2 | C11 | N3 | C13 | 172.7° | 6.3° |
| N2 | C11 | C10 | H3 | 180.0° | 180.0° |
| C11 | N2 | C12 | H4 | 179.9° | 180.0° |
| N2 | C11 | N3 | H14 | 7.3° | 173.7° |
| C11 | N3 | C13 | C14 | 47.4° | 24.8° |
| C11 | N3 | C13 | H14 | 180.0° | 180.0° |
| C11 | N3 | C13 | C18 | 132.9° | 154.8° |
| N3 | C11 | C10 | H3 | 0.0° | 0.1° |
| C15 | C14 | C13 | H5 | 180.0° | 179.9° |
| C14 | C15 | C16 | H6 | 180.0° | 179.9° |
| C15 | C14 | C13 | N3 | 179.5° | 179.7° |
| C15 | C14 | C13 | C18 | 0.2° | 0.1° |
| C14 | C15 | C16 | O1 | 178.8° | 180.0° |
| C14 | C15 | C16 | C17 | 0.4° | 0.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C14 | C13 | N3 | C18 | 179.7° | 179.7° |
| C14 | C13 | C18 | C17 | 0.3° | 0.1° |
| C14 | C13 | C18 | O | 179.0° | 179.9° |
| C13 | C14 | C15 | H6 | 179.8° | 179.9° |
| C14 | C13 | N3 | H14 | 132.7° | 155.2° |
| C15 | C16 | O1 | C20 | 8.3° | 0.0° |
| C15 | C16 | O1 | C17 | 179.2° | 180.0° |
| C15 | C16 | C17 | C18 | 0.3° | 0.0° |
| C16 | C15 | C14 | H5 | 179.9° | 179.9° |
| C15 | C16 | C17 | H10 | 179.7° | 180.0° |
| N3 | C13 | C18 | C17 | 179.4° | 179.7° |
| N3 | C13 | C18 | O | 1.3° | 0.3° |
| N3 | C13 | C14 | H5 | 0.5° | 0.4° |
| C13 | C18 | C17 | C16 | 0.1° | 0.0° |
| C13 | C18 | C17 | O | 179.3° | 180.0° |
| C13 | C18 | O | C19 | 161.9° | 180.0° |
| C18 | C13 | C14 | H5 | 179.8° | 180.0° |
| C13 | C18 | C17 | H10 | 179.9° | 179.9° |
| C18 | C13 | N3 | H14 | 47.0° | 25.1° |
| C20 | O1 | C16 | C17 | 172.5° | 180.0° |
| O1 | C20 | H7 | H8 | 120.0° | 120.0° |
| O1 | C20 | H7 | H9 | 120.0° | 120.0° |
| O1 | C20 | H8 | H9 | 120.0° | 120.0° |
| O1 | C16 | C17 | C18 | 179.0° | 180.0° |
| O1 | C16 | C15 | H6 | 1.2° | 0.0° |
| C16 | O1 | C20 | H7 | 180.0° | 60.0° |
| C16 | O1 | C20 | H8 | 60.0° | 60.0° |
| C16 | O1 | C20 | H9 | 60.0° | 180.0° |
| O1 | C16 | C17 | H10 | 1.0° | 0.0° |
| C16 | C17 | C18 | H10 | 180.0° | 179.9° |
| C16 | C17 | C18 | O | 179.2° | 180.0° |
| C17 | C16 | C15 | H6 | 179.6° | 180.0° |
| C17 | C18 | O | C19 | 18.8° | 0.0° |
| O | C18 | C17 | H10 | 0.8° | 0.1° |
| C18 | O | C19 | H11 | 180.0° | 179.9° |
| C18 | O | C19 | H12 | 60.0° | 60.0° |
| C18 | O | C19 | H13 | 60.0° | 60.0° |
| O | C19 | H11 | H12 | 120.0° | 120.0° |
| O | C19 | H11 | H13 | 120.0° | 120.0° |
| O | C19 | H12 | H13 | 120.0° | 120.0° |
| H1 | C1 | C2 | H2 | 0.2° | 0.1° |
| H1 | C1 | C | H15 | 0.0° | 0.3° |
| H5 | C14 | C15 | H6 | 0.1° | 0.0° |
| H7 | C20 | H8 | H9 | 120.0° | 120.0° |
| H11 | C19 | H12 | H13 | 120.0° | 120.0° |
| H17 | C9 | H18 | H19 | 120.0° | 120.0° |
