9QR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N8 | C2 | sing | 1.39Å | 1.35Å | |
| C2 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | N1 | sing | 1.33Å | 1.37Å | Aromatic |
| N3 | C4 | sing | 1.33Å | 1.36Å | Aromatic |
| N1 | C6 | doub | 1.33Å | 1.37Å | Aromatic |
| C4 | C9 | sing | 1.51Å | 1.50Å | |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.53Å | 1.50Å | |
| C6 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | N7 | sing | 1.39Å | 1.36Å | |
| C5 | O11 | sing | 1.36Å | 1.37Å | |
| C30 | C31 | sing | 1.53Å | 1.51Å | |
| C30 | C23 | sing | 1.51Å | 1.53Å | |
| O11 | C12 | sing | 1.43Å | 1.42Å | |
| N24 | C23 | doub | 1.32Å | 1.36Å | Aromatic |
| N24 | C25 | sing | 1.33Å | 1.36Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.42Å | Aromatic |
| N29 | C25 | sing | 1.38Å | 1.36Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C25 | N26 | doub | 1.32Å | 1.36Å | Aromatic |
| C22 | C19 | sing | 1.48Å | 1.51Å | |
| C22 | C27 | doub | 1.41Å | 1.41Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| N26 | C27 | sing | 1.33Å | 1.36Å | Aromatic |
| C19 | C20 | doub | 1.40Å | 1.40Å | Aromatic |
| C27 | N28 | sing | 1.38Å | 1.37Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C16 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | O15 | sing | 1.36Å | 1.38Å | |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| O15 | C14 | sing | 1.43Å | 1.44Å | |
| N7 | H1 | sing | 0.97Å | 1.00Å | |
| N7 | H2 | sing | 0.97Å | 1.00Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| C31 | H6 | sing | 1.09Å | 1.10Å | |
| C31 | H7 | sing | 1.09Å | 1.10Å | |
| C31 | H8 | sing | 1.09Å | 1.10Å | |
| N8 | H9 | sing | 0.97Å | 1.00Å | |
| N8 | H10 | sing | 0.97Å | 1.00Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C17 | H21 | sing | 1.08Å | 1.08Å | |
| C18 | H22 | sing | 1.08Å | 1.08Å | |
| C30 | H23 | sing | 1.09Å | 1.10Å | |
| C30 | H24 | sing | 1.09Å | 1.10Å | |
| N28 | H25 | sing | 0.97Å | 1.00Å | |
| N28 | H26 | sing | 0.97Å | 1.00Å | |
| N29 | H27 | sing | 0.97Å | 1.00Å | |
| N29 | H28 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N8 | C2 | N3 | 118.6° | 119.2° |
| N8 | C2 | N1 | 120.8° | 119.1° |
| C2 | N8 | H9 | 109.5° | 120.0° |
| C2 | N8 | H10 | 109.5° | 120.0° |
| N3 | C2 | N1 | 120.6° | 121.7° |
| C2 | N3 | C4 | 120.6° | 121.0° |
| C2 | N1 | C6 | 120.4° | 120.7° |
| N3 | C4 | C9 | 118.1° | 120.4° |
| N3 | C4 | C5 | 120.1° | 119.2° |
| N1 | C6 | C5 | 119.5° | 119.0° |
| N1 | C6 | N7 | 119.9° | 120.5° |
| C9 | C4 | C5 | 121.8° | 120.4° |
| C4 | C9 | C10 | 111.4° | 109.4° |
| C4 | C9 | H11 | 109.0° | 109.4° |
| C4 | C9 | H12 | 109.0° | 109.5° |
| C4 | C5 | C6 | 118.7° | 118.4° |
| C4 | C5 | O11 | 121.1° | 120.8° |
| C10 | C9 | H11 | 109.0° | 109.5° |
| C10 | C9 | H12 | 109.0° | 109.5° |
| C9 | C10 | H13 | 109.5° | 109.5° |
| C9 | C10 | H14 | 109.5° | 109.5° |
| C9 | C10 | H15 | 109.4° | 109.4° |
| C5 | C6 | N7 | 120.5° | 120.5° |
| C6 | C5 | O11 | 120.3° | 120.8° |
| C6 | N7 | H1 | 109.5° | 120.0° |
| C6 | N7 | H2 | 109.5° | 120.0° |
| C5 | O11 | C12 | 118.9° | 117.0° |
| C31 | C30 | C23 | 115.9° | 109.5° |
| C30 | C31 | H6 | 109.5° | 109.5° |
| C30 | C31 | H7 | 109.5° | 109.5° |
| C30 | C31 | H8 | 109.5° | 109.5° |
| C31 | C30 | H23 | 107.8° | 109.5° |
| C31 | C30 | H24 | 107.8° | 109.4° |
| C30 | C23 | N24 | 113.9° | 120.5° |
| C30 | C23 | C22 | 126.3° | 120.4° |
| C23 | C30 | H23 | 107.8° | 109.5° |
| C23 | C30 | H24 | 107.9° | 109.5° |
| O11 | C12 | C13 | 107.9° | 109.5° |
| O11 | C12 | H3 | 109.9° | 109.5° |
| O11 | C12 | H4 | 109.9° | 109.4° |
| C23 | N24 | C25 | 121.6° | 121.0° |
| N24 | C23 | C22 | 119.8° | 119.1° |
| N24 | C25 | N29 | 119.7° | 119.1° |
| N24 | C25 | N26 | 119.6° | 122.0° |
| C23 | C22 | C19 | 122.1° | 120.9° |
| C23 | C22 | C27 | 117.6° | 118.3° |
| N29 | C25 | N26 | 120.7° | 119.0° |
| C25 | N29 | H27 | 109.5° | 120.0° |
| C25 | N29 | H28 | 109.5° | 120.0° |
| C12 | C13 | C14 | 109.2° | 109.5° |
| C13 | C12 | H3 | 109.8° | 109.5° |
| C13 | C12 | H4 | 109.8° | 109.5° |
| C12 | C13 | H16 | 109.5° | 109.5° |
| C12 | C13 | H17 | 109.5° | 109.5° |
| C25 | N26 | C27 | 121.9° | 120.7° |
| C19 | C22 | C27 | 120.3° | 120.8° |
| C22 | C19 | C18 | 118.6° | 120.1° |
| C22 | C19 | C20 | 122.8° | 120.1° |
| C22 | C27 | N26 | 119.4° | 118.8° |
| C22 | C27 | N28 | 124.7° | 120.6° |
| C17 | C18 | C19 | 121.5° | 119.9° |
| C18 | C17 | C16 | 119.7° | 120.1° |
| C18 | C17 | H21 | 120.1° | 119.9° |
| C17 | C18 | H22 | 119.3° | 120.1° |
| C18 | C19 | C20 | 118.6° | 119.8° |
| C19 | C18 | H22 | 119.2° | 120.0° |
| C17 | C16 | C21 | 119.1° | 120.2° |
| C17 | C16 | O15 | 123.5° | 119.9° |
| C16 | C17 | H21 | 120.2° | 120.0° |
| N26 | C27 | N28 | 115.8° | 120.6° |
| C19 | C20 | C21 | 120.0° | 119.9° |
| C19 | C20 | H20 | 120.0° | 120.0° |
| C27 | N28 | H25 | 109.5° | 120.0° |
| C27 | N28 | H26 | 109.5° | 120.0° |
| C13 | C14 | O15 | 105.8° | 109.5° |
| C14 | C13 | H16 | 109.5° | 109.4° |
| C14 | C13 | H17 | 109.6° | 109.5° |
| C13 | C14 | H18 | 110.4° | 109.4° |
| C13 | C14 | H19 | 110.4° | 109.5° |
| C21 | C16 | O15 | 117.4° | 119.9° |
| C16 | C21 | C20 | 121.2° | 120.1° |
| C16 | C21 | H5 | 119.4° | 120.0° |
| C16 | O15 | C14 | 127.6° | 117.0° |
| C20 | C21 | H5 | 119.4° | 120.0° |
| C21 | C20 | H20 | 120.0° | 120.1° |
| O15 | C14 | H18 | 110.3° | 109.5° |
| O15 | C14 | H19 | 110.4° | 109.5° |
| H1 | N7 | H2 | 109.4° | 120.0° |
| H3 | C12 | H4 | 109.5° | 109.4° |
| H6 | C31 | H7 | 109.5° | 109.5° |
| H6 | C31 | H8 | 109.5° | 109.5° |
| H7 | C31 | H8 | 109.5° | 109.4° |
| H9 | N8 | H10 | 109.5° | 119.9° |
| H11 | C9 | H12 | 109.5° | 109.5° |
| H13 | C10 | H14 | 109.5° | 109.5° |
| H13 | C10 | H15 | 109.5° | 109.5° |
| H14 | C10 | H15 | 109.5° | 109.5° |
| H16 | C13 | H17 | 109.5° | 109.4° |
| H18 | C14 | H19 | 109.5° | 109.4° |
| H23 | C30 | H24 | 109.5° | 109.4° |
| H25 | N28 | H26 | 109.5° | 120.0° |
| H27 | N29 | H28 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N8 | C2 | N3 | N1 | 178.3° | 180.0° |
| N8 | C2 | N3 | C4 | 179.7° | 180.0° |
| N8 | C2 | N1 | C6 | 180.0° | 180.0° |
| C2 | N8 | H9 | H10 | 120.0° | 179.9° |
| N3 | C2 | N1 | C6 | 1.8° | 0.0° |
| C2 | N3 | C4 | C9 | 177.6° | 180.0° |
| C2 | N3 | C4 | C5 | 1.0° | 0.0° |
| N3 | C2 | N8 | H9 | 0.0° | 0.1° |
| N3 | C2 | N8 | H10 | 120.0° | 180.0° |
| N1 | C2 | N3 | C4 | 2.1° | 0.0° |
| C2 | N1 | C6 | C5 | 0.5° | 0.0° |
| C2 | N1 | C6 | N7 | 178.6° | 180.0° |
| N1 | C2 | N8 | H9 | 178.2° | 179.9° |
| N1 | C2 | N8 | H10 | 61.7° | 0.0° |
| N3 | C4 | C9 | C5 | 178.6° | 180.0° |
| N3 | C4 | C9 | C10 | 78.6° | 86.6° |
| N3 | C4 | C5 | C6 | 0.3° | 0.0° |
| N3 | C4 | C5 | O11 | 179.8° | 180.0° |
| N3 | C4 | C9 | H11 | 161.2° | 153.5° |
| N3 | C4 | C9 | H12 | 41.7° | 33.4° |
| N1 | C6 | C5 | C4 | 0.5° | 0.0° |
| N1 | C6 | C5 | N7 | 179.1° | 180.0° |
| N1 | C6 | C5 | O11 | 179.9° | 180.0° |
| N1 | C6 | N7 | H1 | 0.0° | 0.0° |
| N1 | C6 | N7 | H2 | 120.0° | 180.0° |
| C4 | C9 | C10 | H11 | 120.3° | 119.9° |
| C4 | C9 | C10 | H12 | 120.3° | 120.0° |
| C9 | C4 | C5 | C6 | 178.9° | 180.0° |
| C9 | C4 | C5 | O11 | 1.6° | 0.1° |
| C4 | C9 | H11 | H12 | 119.1° | 120.0° |
| C4 | C9 | C10 | H13 | 180.0° | 64.6° |
| C4 | C9 | C10 | H14 | 60.0° | 55.4° |
| C4 | C9 | C10 | H15 | 60.0° | 175.4° |
| C5 | C4 | C9 | C10 | 102.8° | 93.5° |
| C4 | C5 | C6 | O11 | 179.5° | 180.0° |
| C4 | C5 | C6 | N7 | 179.6° | 180.0° |
| C4 | C5 | O11 | C12 | 97.3° | 95.2° |
| C5 | C4 | C9 | H11 | 17.5° | 26.5° |
| C5 | C4 | C9 | H12 | 136.9° | 146.5° |
| C10 | C9 | H11 | H12 | 119.1° | 120.0° |
| C9 | C10 | H13 | H14 | 120.0° | 120.0° |
| C9 | C10 | H13 | H15 | 120.0° | 120.0° |
| C9 | C10 | H14 | H15 | 120.0° | 120.0° |
| C6 | C5 | O11 | C12 | 82.3° | 84.8° |
| C5 | C6 | N7 | H1 | 179.0° | 180.0° |
| C5 | C6 | N7 | H2 | 59.1° | 0.0° |
| N7 | C6 | C5 | O11 | 0.9° | 0.0° |
| C6 | N7 | H1 | H2 | 120.0° | 180.0° |
| C5 | O11 | C12 | C13 | 176.1° | 175.9° |
| C5 | O11 | C12 | H3 | 64.2° | 55.9° |
| C5 | O11 | C12 | H4 | 56.3° | 64.1° |
| C31 | C30 | C23 | H23 | 120.9° | 120.1° |
| C31 | C30 | C23 | H24 | 120.9° | 120.0° |
| C31 | C30 | C23 | N24 | 58.1° | 90.0° |
| C31 | C30 | C23 | C22 | 123.7° | 90.0° |
| C30 | C31 | H6 | H7 | 120.0° | 120.0° |
| C30 | C31 | H6 | H8 | 120.0° | 120.0° |
| C30 | C31 | H7 | H8 | 120.0° | 120.0° |
| C31 | C30 | H23 | H24 | 117.1° | 119.9° |
| C30 | C23 | N24 | C22 | 178.4° | 180.0° |
| C30 | C23 | N24 | C25 | 179.4° | 180.0° |
| C30 | C23 | C22 | C19 | 0.4° | 0.0° |
| C30 | C23 | C22 | C27 | 178.6° | 179.8° |
| C23 | C30 | C31 | H6 | 180.0° | 180.0° |
| C23 | C30 | C31 | H7 | 60.0° | 60.0° |
| C23 | C30 | C31 | H8 | 60.0° | 59.9° |
| C23 | C30 | H23 | H24 | 117.1° | 120.0° |
| O11 | C12 | C13 | H3 | 119.8° | 120.0° |
| O11 | C12 | C13 | H4 | 119.8° | 120.0° |
| O11 | C12 | C13 | C14 | 86.6° | 180.0° |
| O11 | C12 | H3 | H4 | 120.7° | 119.9° |
| O11 | C12 | C13 | H16 | 153.4° | 60.0° |
| O11 | C12 | C13 | H17 | 33.3° | 60.0° |
| C23 | N24 | C25 | N29 | 178.8° | 180.0° |
| C23 | N24 | C25 | N26 | 0.6° | 0.2° |
| N24 | C23 | C22 | C19 | 177.8° | 180.0° |
| N24 | C23 | C22 | C27 | 0.4° | 0.2° |
| N24 | C23 | C30 | H23 | 179.0° | 150.0° |
| N24 | C23 | C30 | H24 | 62.9° | 30.0° |
| C25 | N24 | C23 | C22 | 1.0° | 0.0° |
| N24 | C25 | N29 | N26 | 179.4° | 179.8° |
| N24 | C25 | N26 | C27 | 0.5° | 0.3° |
| N24 | C25 | N29 | H27 | 0.0° | 179.7° |
| N24 | C25 | N29 | H28 | 120.0° | 0.2° |
| C23 | C22 | C19 | C27 | 178.1° | 179.8° |
| C23 | C22 | C19 | C18 | 125.4° | 114.7° |
| C23 | C22 | C27 | N26 | 0.6° | 0.2° |
| C23 | C22 | C19 | C20 | 52.8° | 65.0° |
| C23 | C22 | C27 | N28 | 179.6° | 179.7° |
| C22 | C23 | C30 | H23 | 2.8° | 30.0° |
| C22 | C23 | C30 | H24 | 115.4° | 150.0° |
| N29 | C25 | N26 | C27 | 179.8° | 179.9° |
| C25 | N29 | H27 | H28 | 120.0° | 180.0° |
| C12 | C13 | C14 | H16 | 120.0° | 120.0° |
| C12 | C13 | C14 | H17 | 119.9° | 120.1° |
| C12 | C13 | C14 | O15 | 76.7° | 180.0° |
| C13 | C12 | H3 | H4 | 120.7° | 120.0° |
| C12 | C13 | H16 | H17 | 120.1° | 120.0° |
| C12 | C13 | C14 | H18 | 163.9° | 60.0° |
| C12 | C13 | C14 | H19 | 42.8° | 59.9° |
| C25 | N26 | C27 | C22 | 1.0° | 0.1° |
| C25 | N26 | C27 | N28 | 179.8° | 180.0° |
| N26 | C25 | N29 | H27 | 179.4° | 0.0° |
| N26 | C25 | N29 | H28 | 59.4° | 180.0° |
| C22 | C19 | C18 | C17 | 179.3° | 180.0° |
| C22 | C19 | C18 | C20 | 178.2° | 179.7° |
| C19 | C22 | C27 | N26 | 178.8° | 180.0° |
| C19 | C22 | C27 | N28 | 2.1° | 0.0° |
| C22 | C19 | C20 | C21 | 178.4° | 179.7° |
| C22 | C19 | C20 | H20 | 1.6° | 0.3° |
| C22 | C19 | C18 | H22 | 0.7° | 0.2° |
| C27 | C22 | C19 | C18 | 52.7° | 65.1° |
| C22 | C27 | N26 | N28 | 179.2° | 179.9° |
| C27 | C22 | C19 | C20 | 129.1° | 115.2° |
| C22 | C27 | N28 | H25 | 179.1° | 0.1° |
| C22 | C27 | N28 | H26 | 59.1° | 179.9° |
| C17 | C18 | C19 | H22 | 180.0° | 179.8° |
| C18 | C17 | C16 | H21 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 1.1° | 0.3° |
| C18 | C17 | C16 | C21 | 0.4° | 0.0° |
| C18 | C17 | C16 | O15 | 179.0° | 180.0° |
| C19 | C18 | C17 | C16 | 1.2° | 0.3° |
| C18 | C19 | C20 | C21 | 0.2° | 0.0° |
| C18 | C19 | C20 | H20 | 179.8° | 180.0° |
| C19 | C18 | C17 | H21 | 178.8° | 179.8° |
| C17 | C16 | C21 | O15 | 179.4° | 179.9° |
| C17 | C16 | C21 | C20 | 0.5° | 0.2° |
| C17 | C16 | O15 | C14 | 12.0° | 0.0° |
| C17 | C16 | C21 | H5 | 179.6° | 180.0° |
| C16 | C17 | C18 | H22 | 178.8° | 179.9° |
| N26 | C27 | N28 | H25 | 0.0° | 180.0° |
| N26 | C27 | N28 | H26 | 120.0° | 0.0° |
| C19 | C20 | C21 | C16 | 0.6° | 0.2° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | H5 | 179.5° | 180.0° |
| C20 | C19 | C18 | H22 | 178.9° | 179.9° |
| C27 | N28 | H25 | H26 | 120.0° | 180.0° |
| C13 | C14 | O15 | C16 | 157.0° | 180.0° |
| C13 | C14 | O15 | H18 | 119.4° | 120.0° |
| C13 | C14 | O15 | H19 | 119.4° | 120.0° |
| C14 | C13 | C12 | H3 | 33.2° | 60.0° |
| C14 | C13 | C12 | H4 | 153.6° | 60.0° |
| C14 | C13 | H16 | H17 | 120.2° | 120.0° |
| C13 | C14 | H18 | H19 | 121.7° | 120.0° |
| C16 | C21 | C20 | H5 | 180.0° | 179.8° |
| C21 | C16 | O15 | C14 | 168.6° | 180.0° |
| C16 | C21 | C20 | H20 | 179.4° | 179.7° |
| C21 | C16 | C17 | H21 | 179.6° | 180.0° |
| O15 | C16 | C21 | C20 | 179.9° | 179.7° |
| O15 | C16 | C21 | H5 | 0.1° | 0.0° |
| C16 | O15 | C14 | H18 | 83.5° | 60.0° |
| C16 | O15 | C14 | H19 | 37.6° | 60.0° |
| O15 | C16 | C17 | H21 | 1.0° | 0.1° |
| O15 | C14 | C13 | H16 | 43.3° | 60.0° |
| O15 | C14 | C13 | H17 | 163.4° | 59.9° |
| O15 | C14 | H18 | H19 | 121.7° | 120.0° |
| H3 | C12 | C13 | H16 | 86.8° | NaN° |
| H3 | C12 | C13 | H17 | 153.1° | 60.0° |
| H4 | C12 | C13 | H16 | 33.6° | 60.0° |
| H4 | C12 | C13 | H17 | 86.5° | 180.0° |
| H5 | C21 | C20 | H20 | 0.5° | 0.0° |
| H6 | C31 | H7 | H8 | 120.0° | 120.0° |
| H6 | C31 | C30 | H23 | 59.1° | 60.0° |
| H6 | C31 | C30 | H24 | 59.1° | 59.9° |
| H7 | C31 | C30 | H23 | 60.9° | 60.1° |
| H7 | C31 | C30 | H24 | 179.0° | 180.0° |
| H8 | C31 | C30 | H23 | 179.1° | 180.0° |
| H8 | C31 | C30 | H24 | 60.9° | 60.1° |
| H11 | C9 | C10 | H13 | 59.7° | 175.4° |
| H11 | C9 | C10 | H14 | 179.7° | 64.5° |
| H11 | C9 | C10 | H15 | 60.2° | 55.5° |
| H12 | C9 | C10 | H13 | 59.7° | 55.4° |
| H12 | C9 | C10 | H14 | 60.3° | 175.4° |
| H12 | C9 | C10 | H15 | 179.7° | 64.6° |
| H13 | C10 | H14 | H15 | 120.0° | 120.0° |
| H16 | C13 | C14 | H18 | 76.1° | 180.0° |
| H16 | C13 | C14 | H19 | 162.7° | 60.1° |
| H17 | C13 | C14 | H18 | 44.0° | 60.1° |
| H17 | C13 | C14 | H19 | 77.2° | 180.0° |
| H21 | C17 | C18 | H22 | 1.2° | 0.0° |
