9QO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N7 | C2 | sing | 1.38Å | 1.34Å | |
| C2 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.37Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.37Å | Aromatic |
| N3 | C4 | doub | 1.33Å | 1.36Å | Aromatic |
| C10 | C9 | sing | 1.53Å | 1.50Å | |
| C6 | C9 | sing | 1.51Å | 1.53Å | |
| C6 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| C4 | N8 | sing | 1.38Å | 1.37Å | |
| C5 | C11 | sing | 1.48Å | 1.49Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| N29 | C25 | sing | 1.39Å | 1.36Å | |
| C16 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C31 | C30 | sing | 1.53Å | 1.53Å | |
| N24 | C25 | doub | 1.32Å | 1.36Å | Aromatic |
| N24 | C23 | sing | 1.33Å | 1.36Å | Aromatic |
| C25 | N26 | sing | 1.32Å | 1.37Å | Aromatic |
| C30 | C23 | sing | 1.51Å | 1.52Å | |
| C23 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| N26 | C27 | doub | 1.33Å | 1.37Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | O17 | sing | 1.36Å | 1.38Å | |
| C27 | C22 | sing | 1.40Å | 1.40Å | Aromatic |
| C27 | N28 | sing | 1.39Å | 1.36Å | |
| C22 | O21 | sing | 1.36Å | 1.38Å | |
| O21 | C20 | sing | 1.43Å | 1.43Å | |
| O17 | C18 | sing | 1.43Å | 1.44Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C9 | H1 | sing | 1.09Å | 1.10Å | |
| C9 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C30 | H16 | sing | 1.09Å | 1.10Å | |
| C30 | H17 | sing | 1.09Å | 1.10Å | |
| N29 | H18 | sing | 0.97Å | 1.00Å | |
| N29 | H19 | sing | 0.97Å | 1.00Å | |
| C31 | H20 | sing | 1.09Å | 1.10Å | |
| C31 | H21 | sing | 1.09Å | 1.10Å | |
| C31 | H22 | sing | 1.09Å | 1.10Å | |
| N28 | H23 | sing | 0.97Å | 1.00Å | |
| N28 | H24 | sing | 0.97Å | 1.00Å | |
| N8 | H25 | sing | 0.97Å | 1.00Å | |
| N8 | H26 | sing | 0.97Å | 1.00Å | |
| N7 | H27 | sing | 0.97Å | 1.00Å | |
| N7 | H28 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N7 | C2 | N1 | 117.8° | 119.0° |
| N7 | C2 | N3 | 121.6° | 119.0° |
| C2 | N7 | H27 | 109.5° | 120.0° |
| C2 | N7 | H28 | 109.4° | 120.0° |
| N1 | C2 | N3 | 120.5° | 121.9° |
| C2 | N1 | C6 | 121.1° | 121.1° |
| C2 | N3 | C4 | 120.9° | 120.7° |
| N1 | C6 | C9 | 117.5° | 120.5° |
| N1 | C6 | C5 | 119.6° | 119.1° |
| N3 | C4 | C5 | 119.5° | 118.9° |
| N3 | C4 | N8 | 117.8° | 120.5° |
| C10 | C9 | C6 | 109.2° | 109.5° |
| C10 | C9 | H1 | 109.5° | 109.5° |
| C10 | C9 | H2 | 109.5° | 109.5° |
| C9 | C10 | H3 | 109.5° | 109.5° |
| C9 | C10 | H4 | 109.5° | 109.4° |
| C9 | C10 | H5 | 109.5° | 109.5° |
| C9 | C6 | C5 | 122.9° | 120.4° |
| C6 | C9 | H1 | 109.6° | 109.5° |
| C6 | C9 | H2 | 109.6° | 109.4° |
| C6 | C5 | C4 | 118.2° | 118.2° |
| C6 | C5 | C11 | 121.4° | 120.9° |
| C5 | C4 | N8 | 122.7° | 120.6° |
| C4 | C5 | C11 | 120.3° | 120.9° |
| C4 | N8 | H25 | 109.5° | 120.0° |
| C4 | N8 | H26 | 109.5° | 120.1° |
| C5 | C11 | C12 | 118.5° | 120.1° |
| C5 | C11 | C16 | 122.6° | 120.1° |
| C12 | C11 | C16 | 118.9° | 119.8° |
| C11 | C12 | C13 | 120.4° | 120.0° |
| C11 | C12 | H6 | 119.8° | 120.0° |
| C11 | C16 | C15 | 121.4° | 119.8° |
| C11 | C16 | H8 | 119.3° | 120.1° |
| C12 | C13 | C14 | 120.4° | 120.2° |
| C13 | C12 | H6 | 119.8° | 120.0° |
| C12 | C13 | H13 | 119.8° | 119.9° |
| N29 | C25 | N24 | 118.8° | 119.1° |
| N29 | C25 | N26 | 121.6° | 119.1° |
| C25 | N29 | H18 | 109.5° | 120.0° |
| C25 | N29 | H19 | 109.5° | 119.9° |
| C16 | C15 | C14 | 118.7° | 120.0° |
| C16 | C15 | O17 | 118.2° | 120.0° |
| C15 | C16 | H8 | 119.3° | 120.1° |
| C31 | C30 | C23 | 113.3° | 109.5° |
| C31 | C30 | H16 | 108.5° | 109.6° |
| C31 | C30 | H17 | 108.5° | 109.5° |
| C30 | C31 | H20 | 109.5° | 109.5° |
| C30 | C31 | H21 | 109.5° | 109.5° |
| C30 | C31 | H22 | 109.5° | 109.5° |
| C25 | N24 | C23 | 121.9° | 121.0° |
| N24 | C25 | N26 | 119.5° | 121.8° |
| N24 | C23 | C30 | 116.9° | 120.4° |
| N24 | C23 | C22 | 119.4° | 119.2° |
| C25 | N26 | C27 | 121.1° | 120.7° |
| C30 | C23 | C22 | 123.7° | 120.4° |
| C23 | C30 | H16 | 108.5° | 109.5° |
| C23 | C30 | H17 | 108.5° | 109.4° |
| C23 | C22 | C27 | 117.9° | 118.4° |
| C23 | C22 | O21 | 123.4° | 120.8° |
| N26 | C27 | C22 | 120.2° | 119.0° |
| N26 | C27 | N28 | 118.5° | 120.5° |
| C13 | C14 | C15 | 120.1° | 120.2° |
| C13 | C14 | H7 | 119.9° | 119.9° |
| C14 | C13 | H13 | 119.8° | 119.9° |
| C14 | C15 | O17 | 123.1° | 120.0° |
| C15 | C14 | H7 | 120.0° | 119.9° |
| C15 | O17 | C18 | 126.9° | 117.0° |
| C22 | C27 | N28 | 121.3° | 120.5° |
| C27 | C22 | O21 | 118.7° | 120.8° |
| C27 | N28 | H23 | 109.5° | 120.0° |
| C27 | N28 | H24 | 109.4° | 120.1° |
| C22 | O21 | C20 | 127.8° | 117.0° |
| O21 | C20 | C19 | 110.0° | 109.5° |
| O21 | C20 | H11 | 109.3° | 109.5° |
| O21 | C20 | H12 | 109.4° | 109.5° |
| O17 | C18 | C19 | 112.8° | 109.5° |
| O17 | C18 | H9 | 108.6° | 109.5° |
| O17 | C18 | H10 | 108.6° | 109.5° |
| C20 | C19 | C18 | 109.4° | 109.5° |
| C19 | C20 | H11 | 109.3° | 109.5° |
| C19 | C20 | H12 | 109.3° | 109.4° |
| C20 | C19 | H14 | 109.5° | 109.5° |
| C20 | C19 | H15 | 109.5° | 109.5° |
| C19 | C18 | H9 | 108.6° | 109.5° |
| C19 | C18 | H10 | 108.6° | 109.5° |
| C18 | C19 | H14 | 109.5° | 109.5° |
| C18 | C19 | H15 | 109.5° | 109.4° |
| H1 | C9 | H2 | 109.5° | 109.4° |
| H3 | C10 | H4 | 109.4° | 109.5° |
| H3 | C10 | H5 | 109.4° | 109.5° |
| H4 | C10 | H5 | 109.5° | 109.5° |
| H9 | C18 | H10 | 109.5° | 109.5° |
| H11 | C20 | H12 | 109.5° | 109.5° |
| H14 | C19 | H15 | 109.4° | 109.5° |
| H16 | C30 | H17 | 109.4° | 109.4° |
| H18 | N29 | H19 | 109.5° | 120.1° |
| H20 | C31 | H21 | 109.4° | 109.5° |
| H20 | C31 | H22 | 109.4° | 109.4° |
| H21 | C31 | H22 | 109.5° | 109.5° |
| H23 | N28 | H24 | 109.5° | 119.9° |
| H25 | N8 | H26 | 109.5° | 119.9° |
| H27 | N7 | H28 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N7 | C2 | N1 | N3 | 179.7° | 179.6° |
| N7 | C2 | N1 | C6 | 180.0° | 179.7° |
| N7 | C2 | N3 | C4 | 179.5° | 179.7° |
| C2 | N7 | H27 | H28 | 120.0° | 179.8° |
| N1 | C2 | N3 | C4 | 0.1° | 0.1° |
| C2 | N1 | C6 | C9 | 178.5° | 180.0° |
| C2 | N1 | C6 | C5 | 0.2° | 0.1° |
| N1 | C2 | N7 | H27 | 0.0° | 0.2° |
| N1 | C2 | N7 | H28 | 120.0° | 180.0° |
| N3 | C2 | N1 | C6 | 0.3° | 0.1° |
| C2 | N3 | C4 | C5 | 1.1° | 0.0° |
| C2 | N3 | C4 | N8 | 179.8° | 180.0° |
| N3 | C2 | N7 | H27 | 179.7° | 179.8° |
| N3 | C2 | N7 | H28 | 59.6° | 0.4° |
| N1 | C6 | C9 | C10 | 70.6° | 91.9° |
| N1 | C6 | C9 | C5 | 178.6° | 180.0° |
| N1 | C6 | C5 | C4 | 1.1° | 0.0° |
| N1 | C6 | C5 | C11 | 179.9° | 180.0° |
| N1 | C6 | C9 | H1 | 49.4° | 148.0° |
| N1 | C6 | C9 | H2 | 169.5° | 28.1° |
| N3 | C4 | C5 | C6 | 1.6° | 0.0° |
| N3 | C4 | C5 | N8 | 179.1° | 180.0° |
| N3 | C4 | C5 | C11 | 179.4° | 180.0° |
| N3 | C4 | N8 | H25 | 0.0° | 179.9° |
| N3 | C4 | N8 | H26 | 120.0° | 0.0° |
| C10 | C9 | C6 | H1 | 119.9° | 120.1° |
| C10 | C9 | C6 | H2 | 119.9° | 120.1° |
| C10 | C9 | C6 | C5 | 110.8° | 88.1° |
| C10 | C9 | H1 | H2 | 120.1° | 120.0° |
| C9 | C10 | H3 | H4 | 120.0° | 119.9° |
| C9 | C10 | H3 | H5 | 120.0° | 120.0° |
| C9 | C10 | H4 | H5 | 120.0° | 120.0° |
| C9 | C6 | C5 | C4 | 177.4° | 180.0° |
| C9 | C6 | C5 | C11 | 1.5° | 0.0° |
| C6 | C9 | H1 | H2 | 120.2° | 119.9° |
| C6 | C9 | C10 | H3 | 180.0° | 55.1° |
| C6 | C9 | C10 | H4 | 60.0° | 64.9° |
| C6 | C9 | C10 | H5 | 60.0° | 175.1° |
| C6 | C5 | C4 | C11 | 179.0° | 180.0° |
| C6 | C5 | C4 | N8 | 179.3° | 180.0° |
| C6 | C5 | C11 | C12 | 119.0° | 68.5° |
| C6 | C5 | C11 | C16 | 60.2° | 111.6° |
| C5 | C6 | C9 | H1 | 129.3° | 32.0° |
| C5 | C6 | C9 | H2 | 9.1° | 151.9° |
| C4 | C5 | C11 | C12 | 62.1° | 111.6° |
| C4 | C5 | C11 | C16 | 118.8° | 68.4° |
| C5 | C4 | N8 | H25 | 179.1° | 0.1° |
| C5 | C4 | N8 | H26 | 60.9° | 180.0° |
| N8 | C4 | C5 | C11 | 0.4° | 0.0° |
| C4 | N8 | H25 | H26 | 120.0° | 179.9° |
| C5 | C11 | C12 | C16 | 179.2° | 180.0° |
| C5 | C11 | C12 | C13 | 179.5° | 180.0° |
| C5 | C11 | C16 | C15 | 179.7° | 179.5° |
| C5 | C11 | C12 | H6 | 0.5° | 0.2° |
| C5 | C11 | C16 | H8 | 0.3° | 0.3° |
| C11 | C12 | C13 | H6 | 180.0° | 179.8° |
| C12 | C11 | C16 | C15 | 1.1° | 0.6° |
| C11 | C12 | C13 | C14 | 0.3° | 0.2° |
| C12 | C11 | C16 | H8 | 178.8° | 179.8° |
| C11 | C12 | C13 | H13 | 179.7° | 179.8° |
| C16 | C11 | C12 | C13 | 1.3° | 0.0° |
| C11 | C16 | C15 | H8 | 180.0° | 179.2° |
| C11 | C16 | C15 | C14 | 0.1° | 0.8° |
| C11 | C16 | C15 | O17 | 179.9° | 179.3° |
| C16 | C11 | C12 | H6 | 178.7° | 179.7° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.9° | 0.0° |
| C12 | C13 | C14 | H7 | 179.0° | 180.0° |
| N29 | C25 | N24 | N26 | 179.6° | 179.8° |
| N29 | C25 | N24 | C23 | 179.0° | 179.8° |
| N29 | C25 | N26 | C27 | 179.5° | 180.0° |
| C25 | N29 | H18 | H19 | 120.0° | 180.0° |
| C16 | C15 | C14 | C13 | 1.1° | 0.5° |
| C16 | C15 | C14 | O17 | 180.0° | 179.9° |
| C16 | C15 | O17 | C18 | 160.7° | 180.0° |
| C16 | C15 | C14 | H7 | 178.9° | 179.4° |
| C31 | C30 | C23 | N24 | 5.7° | 90.3° |
| C31 | C30 | C23 | H16 | 120.6° | 120.1° |
| C31 | C30 | C23 | H17 | 120.6° | 120.0° |
| C31 | C30 | C23 | C22 | 173.4° | 90.0° |
| C31 | C30 | H16 | H17 | 118.2° | 120.0° |
| C30 | C31 | H20 | H21 | 120.0° | 120.1° |
| C30 | C31 | H20 | H22 | 120.0° | 120.0° |
| C30 | C31 | H21 | H22 | 120.0° | 120.0° |
| C25 | N24 | C23 | C30 | 179.5° | 179.8° |
| C25 | N24 | C23 | C22 | 1.3° | 0.0° |
| N24 | C25 | N26 | C27 | 0.1° | 0.2° |
| N24 | C25 | N29 | H18 | 0.0° | 179.7° |
| N24 | C25 | N29 | H19 | 120.0° | 0.2° |
| C23 | N24 | C25 | N26 | 0.6° | 0.0° |
| N24 | C23 | C30 | C22 | 179.1° | 179.8° |
| N24 | C23 | C22 | C27 | 1.5° | 0.3° |
| N24 | C23 | C22 | O21 | 178.9° | 179.8° |
| N24 | C23 | C30 | H16 | 126.3° | 29.8° |
| N24 | C23 | C30 | H17 | 114.9° | 149.7° |
| C25 | N26 | C27 | C22 | 0.4° | 0.4° |
| C25 | N26 | C27 | N28 | 179.9° | 180.0° |
| N26 | C25 | N29 | H18 | 179.6° | 0.1° |
| N26 | C25 | N29 | H19 | 60.4° | 180.0° |
| C30 | C23 | C22 | C27 | 179.4° | 180.0° |
| C30 | C23 | C22 | O21 | 2.0° | 0.0° |
| C23 | C30 | H16 | H17 | 118.2° | 119.9° |
| C23 | C30 | C31 | H20 | 180.0° | 60.0° |
| C23 | C30 | C31 | H21 | 60.0° | 60.0° |
| C23 | C30 | C31 | H22 | 60.0° | 179.9° |
| C23 | C22 | C27 | N26 | 1.1° | 0.5° |
| C23 | C22 | C27 | O21 | 177.5° | 180.0° |
| C23 | C22 | C27 | N28 | 179.5° | 180.0° |
| C23 | C22 | O21 | C20 | 82.3° | 90.0° |
| C22 | C23 | C30 | H16 | 52.8° | 149.9° |
| C22 | C23 | C30 | H17 | 66.0° | 30.0° |
| N26 | C27 | C22 | N28 | 179.4° | 179.5° |
| N26 | C27 | C22 | O21 | 178.6° | 179.6° |
| N26 | C27 | N28 | H23 | 0.0° | 179.5° |
| N26 | C27 | N28 | H24 | 120.0° | 0.5° |
| C13 | C14 | C15 | H7 | 180.0° | 180.0° |
| C13 | C14 | C15 | O17 | 178.9° | 179.6° |
| C14 | C13 | C12 | H6 | 179.7° | 180.0° |
| C14 | C15 | O17 | C18 | 19.3° | 0.1° |
| C14 | C15 | C16 | H8 | 180.0° | 180.0° |
| C15 | C14 | C13 | H13 | 179.1° | 180.0° |
| C15 | O17 | C18 | C19 | 120.7° | 179.9° |
| O17 | C15 | C14 | H7 | 1.1° | 0.5° |
| O17 | C15 | C16 | H8 | 0.1° | 0.1° |
| C15 | O17 | C18 | H9 | 0.2° | 59.9° |
| C15 | O17 | C18 | H10 | 118.8° | 60.1° |
| C27 | C22 | O21 | C20 | 100.4° | 90.0° |
| C22 | C27 | N28 | H23 | 179.5° | 0.0° |
| C22 | C27 | N28 | H24 | 59.4° | 180.0° |
| N28 | C27 | C22 | O21 | 2.0° | 0.0° |
| C27 | N28 | H23 | H24 | 120.0° | 180.0° |
| C22 | O21 | C20 | C19 | 160.1° | 180.0° |
| C22 | O21 | C20 | H11 | 79.8° | 60.0° |
| C22 | O21 | C20 | H12 | 40.1° | 60.0° |
| O21 | C20 | C19 | H11 | 120.1° | 120.0° |
| O21 | C20 | C19 | H12 | 120.1° | 120.0° |
| O21 | C20 | C19 | C18 | 111.4° | 180.0° |
| O21 | C20 | H11 | H12 | 119.8° | 120.0° |
| O21 | C20 | C19 | H14 | 8.6° | 60.0° |
| O21 | C20 | C19 | H15 | 128.6° | 60.1° |
| O17 | C18 | C19 | C20 | 111.5° | 180.0° |
| O17 | C18 | C19 | H9 | 120.5° | 120.0° |
| O17 | C18 | C19 | H10 | 120.5° | 120.0° |
| O17 | C18 | H9 | H10 | 118.5° | 120.0° |
| O17 | C18 | C19 | H14 | 8.5° | 60.0° |
| O17 | C18 | C19 | H15 | 128.5° | 60.0° |
| C20 | C19 | C18 | H14 | 120.0° | 120.0° |
| C20 | C19 | C18 | H15 | 120.0° | 120.0° |
| C20 | C19 | C18 | H9 | 9.0° | 60.0° |
| C20 | C19 | C18 | H10 | 128.0° | 60.0° |
| C19 | C20 | H11 | H12 | 119.8° | 120.0° |
| C20 | C19 | H14 | H15 | 120.0° | 120.0° |
| C19 | C18 | H9 | H10 | 118.5° | 120.0° |
| C18 | C19 | C20 | H11 | 128.5° | 60.0° |
| C18 | C19 | C20 | H12 | 8.6° | 60.0° |
| C18 | C19 | H14 | H15 | 120.0° | 119.9° |
| H1 | C9 | C10 | H3 | 60.1° | 175.1° |
| H1 | C9 | C10 | H4 | 59.9° | 55.2° |
| H1 | C9 | C10 | H5 | 179.9° | 64.8° |
| H2 | C9 | C10 | H3 | 60.0° | 64.9° |
| H2 | C9 | C10 | H4 | 180.0° | 175.1° |
| H2 | C9 | C10 | H5 | 60.0° | 55.1° |
| H3 | C10 | H4 | H5 | 120.0° | 120.1° |
| H6 | C12 | C13 | H13 | 0.3° | 0.0° |
| H7 | C14 | C13 | H13 | 1.0° | 0.0° |
| H9 | C18 | C19 | H14 | 129.0° | 60.0° |
| H9 | C18 | C19 | H15 | 111.0° | 180.0° |
| H10 | C18 | C19 | H14 | 112.0° | 180.0° |
| H10 | C18 | C19 | H15 | 8.0° | 60.0° |
| H11 | C20 | C19 | H14 | 111.5° | 180.0° |
| H11 | C20 | C19 | H15 | 8.5° | 59.9° |
| H12 | C20 | C19 | H14 | 128.7° | 60.0° |
| H12 | C20 | C19 | H15 | 111.3° | 179.9° |
| H16 | C30 | C31 | H20 | 59.4° | 180.0° |
| H16 | C30 | C31 | H21 | 60.6° | 60.0° |
| H16 | C30 | C31 | H22 | 179.4° | 60.0° |
| H17 | C30 | C31 | H20 | 59.4° | 60.0° |
| H17 | C30 | C31 | H21 | 179.4° | 180.0° |
| H17 | C30 | C31 | H22 | 60.6° | 60.0° |
| H20 | C31 | H21 | H22 | 120.0° | 119.9° |
