8Q7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N9 | C8 | doub | 1.31Å | 1.33Å | Aromatic |
| N9 | N5 | sing | 1.40Å | 1.34Å | Aromatic |
| C8 | N7 | sing | 1.33Å | 1.37Å | Aromatic |
| O17 | C6 | doub | 1.22Å | 1.22Å | |
| N5 | C6 | sing | 1.34Å | 1.37Å | |
| N5 | C4 | sing | 1.36Å | 1.36Å | Aromatic |
| C6 | N1 | sing | 1.34Å | 1.38Å | |
| N7 | C4 | doub | 1.32Å | 1.31Å | Aromatic |
| C4 | C3 | sing | 1.48Å | 1.38Å | |
| N1 | C18 | sing | 1.46Å | 1.44Å | |
| N1 | C2 | sing | 1.39Å | 1.36Å | |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.51Å | 1.52Å | |
| C3 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | C12 | sing | 1.46Å | 1.42Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | S10 | sing | 1.76Å | 1.72Å | Aromatic |
| C26 | O25 | sing | 1.43Å | 1.42Å | |
| C12 | C16 | sing | 1.52Å | 1.47Å | |
| C12 | C11 | doub | 1.34Å | 1.38Å | Aromatic |
| C22 | O25 | sing | 1.36Å | 1.39Å | |
| C22 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.53Å | 1.51Å | |
| S10 | C11 | sing | 1.75Å | 1.72Å | Aromatic |
| C11 | C13 | sing | 1.52Å | 1.48Å | |
| C15 | N14 | sing | 1.47Å | 1.44Å | |
| C13 | N14 | sing | 1.47Å | 1.45Å | |
| N14 | C27 | sing | 1.35Å | 1.37Å | |
| C27 | O29 | doub | 1.21Å | 1.22Å | |
| C27 | C28 | sing | 1.51Å | 1.46Å | |
| F32 | C30 | sing | 1.40Å | 1.40Å | |
| C28 | C30 | sing | 1.53Å | 1.50Å | |
| C28 | C31 | sing | 1.53Å | 1.51Å | |
| C30 | F33 | sing | 1.40Å | 1.39Å | |
| C30 | C31 | sing | 1.53Å | 1.49Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| C24 | H8 | sing | 1.08Å | 1.08Å | |
| C26 | H9 | sing | 1.09Å | 1.10Å | |
| C26 | H10 | sing | 1.09Å | 1.10Å | |
| C26 | H11 | sing | 1.09Å | 1.10Å | |
| C28 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C31 | H16 | sing | 1.09Å | 1.10Å | |
| C31 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N9 | N5 | 101.0° | 107.0° |
| N9 | C8 | N7 | 116.1° | 109.6° |
| N9 | C8 | H1 | 122.0° | 125.2° |
| N9 | N5 | C6 | 122.3° | 133.4° |
| N9 | N5 | C4 | 111.0° | 106.0° |
| C8 | N7 | C4 | 101.8° | 109.5° |
| N7 | C8 | H1 | 121.9° | 125.2° |
| O17 | C6 | N5 | 115.2° | 119.1° |
| O17 | C6 | N1 | 130.3° | 119.1° |
| C6 | N5 | C4 | 126.8° | 120.6° |
| N5 | C6 | N1 | 114.4° | 121.9° |
| N5 | C4 | N7 | 110.2° | 107.9° |
| N5 | C4 | C3 | 118.5° | 119.1° |
| C6 | N1 | C18 | 121.5° | 119.2° |
| C6 | N1 | C2 | 119.2° | 121.6° |
| N7 | C4 | C3 | 131.3° | 133.0° |
| C4 | C3 | C2 | 115.2° | 117.5° |
| C4 | C3 | C12 | 131.4° | 129.4° |
| C18 | N1 | C2 | 119.1° | 119.2° |
| N1 | C18 | C19 | 102.9° | 109.5° |
| N1 | C18 | H18 | 111.1° | 109.5° |
| N1 | C18 | H19 | 111.1° | 109.5° |
| N1 | C2 | C3 | 125.8° | 119.4° |
| N1 | C2 | S10 | 122.6° | 130.9° |
| C23 | C24 | C19 | 122.2° | 120.1° |
| C24 | C23 | C22 | 118.8° | 119.9° |
| C23 | C24 | H8 | 118.9° | 120.0° |
| C24 | C23 | H13 | 120.6° | 120.1° |
| C24 | C19 | C18 | 120.9° | 119.9° |
| C24 | C19 | C20 | 118.2° | 120.1° |
| C19 | C24 | H8 | 118.9° | 120.0° |
| C18 | C19 | C20 | 120.9° | 120.0° |
| C19 | C18 | H18 | 111.1° | 109.5° |
| C19 | C18 | H19 | 111.1° | 109.4° |
| C2 | C3 | C12 | 113.4° | 113.1° |
| C3 | C2 | S10 | 111.6° | 109.7° |
| C3 | C12 | C16 | 127.8° | 122.7° |
| C3 | C12 | C11 | 111.2° | 113.7° |
| C23 | C22 | O25 | 123.0° | 120.1° |
| C23 | C22 | C21 | 119.5° | 119.9° |
| C22 | C23 | H13 | 120.6° | 120.0° |
| C19 | C20 | C21 | 120.3° | 120.1° |
| C19 | C20 | H6 | 119.8° | 119.9° |
| C2 | S10 | C11 | 91.4° | 92.3° |
| C26 | O25 | C22 | 109.2° | 117.0° |
| O25 | C26 | H9 | 109.5° | 109.5° |
| O25 | C26 | H10 | 109.5° | 109.5° |
| O25 | C26 | H11 | 109.5° | 109.5° |
| C16 | C12 | C11 | 121.0° | 123.7° |
| C12 | C16 | C15 | 110.3° | 109.2° |
| C12 | C16 | H14 | 109.3° | 109.6° |
| C12 | C16 | H15 | 109.3° | 109.6° |
| C12 | C11 | S10 | 112.5° | 111.2° |
| C12 | C11 | C13 | 124.5° | 124.2° |
| O25 | C22 | C21 | 117.5° | 120.1° |
| C22 | C21 | C20 | 121.0° | 119.9° |
| C22 | C21 | H7 | 119.5° | 120.0° |
| C21 | C20 | H6 | 119.8° | 120.0° |
| C20 | C21 | H7 | 119.5° | 120.1° |
| C16 | C15 | N14 | 110.2° | 108.8° |
| C16 | C15 | H4 | 109.3° | 109.6° |
| C16 | C15 | H5 | 109.3° | 109.7° |
| C15 | C16 | H14 | 109.3° | 109.5° |
| C15 | C16 | H15 | 109.3° | 109.5° |
| S10 | C11 | C13 | 123.0° | 124.6° |
| C11 | C13 | N14 | 109.7° | 107.7° |
| C11 | C13 | H2 | 109.4° | 109.8° |
| C11 | C13 | H3 | 109.4° | 109.9° |
| C15 | N14 | C13 | 117.7° | 117.9° |
| C15 | N14 | C27 | 117.9° | 121.1° |
| N14 | C15 | H4 | 109.3° | 109.6° |
| N14 | C15 | H5 | 109.3° | 109.6° |
| C13 | N14 | C27 | 123.6° | 121.1° |
| N14 | C13 | H2 | 109.4° | 109.8° |
| N14 | C13 | H3 | 109.4° | 109.7° |
| N14 | C27 | O29 | 124.3° | 120.0° |
| N14 | C27 | C28 | 115.1° | 120.0° |
| O29 | C27 | C28 | 120.6° | 120.0° |
| C27 | C28 | C30 | 123.1° | 117.5° |
| C27 | C28 | C31 | 117.4° | 117.5° |
| C27 | C28 | H12 | 115.5° | 115.6° |
| F32 | C30 | C28 | 123.5° | 117.5° |
| F32 | C30 | F33 | 109.1° | 115.5° |
| F32 | C30 | C31 | 118.4° | 117.5° |
| C30 | C28 | C31 | 59.5° | 60.0° |
| C28 | C30 | F33 | 119.0° | 117.6° |
| C28 | C30 | C31 | 60.5° | 60.0° |
| C30 | C28 | H12 | 114.8° | 117.4° |
| C28 | C31 | C30 | 60.0° | 60.0° |
| C31 | C28 | H12 | 114.7° | 117.4° |
| C28 | C31 | H16 | 120.0° | 117.5° |
| C28 | C31 | H17 | 120.0° | 117.5° |
| F33 | C30 | C31 | 118.9° | 117.5° |
| C30 | C31 | H16 | 120.0° | 117.5° |
| C30 | C31 | H17 | 120.0° | 117.5° |
| H2 | C13 | H3 | 109.5° | 109.9° |
| H4 | C15 | H5 | 109.4° | 109.6° |
| H9 | C26 | H10 | 109.4° | 109.5° |
| H9 | C26 | H11 | 109.5° | 109.5° |
| H10 | C26 | H11 | 109.5° | 109.5° |
| H14 | C16 | H15 | 109.4° | 109.6° |
| H16 | C31 | H17 | 109.4° | 115.6° |
| H18 | C18 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N9 | C8 | N7 | H1 | 180.0° | 179.7° |
| C8 | N9 | N5 | C6 | 179.8° | 179.8° |
| C8 | N9 | N5 | C4 | 0.3° | 0.2° |
| N9 | C8 | N7 | C4 | 0.0° | 0.4° |
| N5 | N9 | C8 | N7 | 0.2° | 0.4° |
| N9 | N5 | C6 | O17 | 0.4° | 0.1° |
| N9 | N5 | C6 | C4 | 179.4° | 180.0° |
| N9 | N5 | C6 | N1 | 179.2° | 180.0° |
| N9 | N5 | C4 | N7 | 0.4° | 0.0° |
| N9 | N5 | C4 | C3 | 179.7° | 179.7° |
| N5 | N9 | C8 | H1 | 179.9° | 180.0° |
| C8 | N7 | C4 | N5 | 0.2° | 0.2° |
| C8 | N7 | C4 | C3 | 179.9° | 179.9° |
| O17 | C6 | N5 | N1 | 179.6° | 180.0° |
| O17 | C6 | N5 | C4 | 179.8° | 179.9° |
| O17 | C6 | N1 | C18 | 3.1° | 0.1° |
| O17 | C6 | N1 | C2 | 179.7° | 179.8° |
| C6 | N5 | C4 | N7 | 179.8° | 180.0° |
| C6 | N5 | C4 | C3 | 0.3° | 0.3° |
| N5 | C6 | N1 | C18 | 177.4° | 180.0° |
| N5 | C6 | N1 | C2 | 0.7° | 0.3° |
| C4 | N5 | C6 | N1 | 0.2° | 0.0° |
| N5 | C4 | N7 | C3 | 179.9° | 179.7° |
| N5 | C4 | C3 | C2 | 0.2° | 0.3° |
| N5 | C4 | C3 | C12 | 179.8° | 179.9° |
| C6 | N1 | C18 | C2 | 176.7° | 179.7° |
| C6 | N1 | C18 | C19 | 109.5° | 89.7° |
| C6 | N1 | C2 | C3 | 0.9° | 0.3° |
| C6 | N1 | C2 | S10 | 179.4° | 179.6° |
| C6 | N1 | C18 | H18 | 9.4° | 30.3° |
| C6 | N1 | C18 | H19 | 131.5° | 150.3° |
| N7 | C4 | C3 | C2 | 179.9° | 179.9° |
| N7 | C4 | C3 | C12 | 0.3° | 0.2° |
| C4 | N7 | C8 | H1 | 179.9° | 180.0° |
| C4 | C3 | C2 | N1 | 0.4° | 0.0° |
| C4 | C3 | C2 | C12 | 179.7° | 179.8° |
| C4 | C3 | C2 | S10 | 179.1° | 179.9° |
| C4 | C3 | C12 | C16 | 0.7° | 0.5° |
| C4 | C3 | C12 | C11 | 179.5° | 179.7° |
| N1 | C18 | C19 | C24 | 42.0° | 90.0° |
| N1 | C18 | C19 | H18 | 119.0° | 120.0° |
| N1 | C18 | C19 | H19 | 119.0° | 120.0° |
| C18 | N1 | C2 | C3 | 177.6° | 180.0° |
| N1 | C18 | C19 | C20 | 137.1° | 90.5° |
| C18 | N1 | C2 | S10 | 3.8° | 0.1° |
| N1 | C18 | H18 | H19 | 123.0° | 120.0° |
| C2 | N1 | C18 | C19 | 67.2° | 90.0° |
| N1 | C2 | C3 | S10 | 178.7° | 179.9° |
| N1 | C2 | C3 | C12 | 179.3° | 179.8° |
| N1 | C2 | S10 | C11 | 179.4° | 179.9° |
| C2 | N1 | C18 | H18 | 173.9° | 150.0° |
| C2 | N1 | C18 | H19 | 51.8° | 30.0° |
| C23 | C24 | C19 | H8 | 180.0° | 179.8° |
| C23 | C24 | C19 | C18 | 179.6° | 180.0° |
| C24 | C23 | C22 | H13 | 180.0° | 179.8° |
| C23 | C24 | C19 | C20 | 0.5° | 0.5° |
| C24 | C23 | C22 | O25 | 179.8° | 180.0° |
| C24 | C23 | C22 | C21 | 0.3° | 0.0° |
| C24 | C19 | C18 | C20 | 179.0° | 179.5° |
| C19 | C24 | C23 | C22 | 0.4° | 0.2° |
| C24 | C19 | C20 | C21 | 0.5° | 0.6° |
| C24 | C19 | C20 | H6 | 179.5° | 179.8° |
| C19 | C24 | C23 | H13 | 179.6° | 179.9° |
| C24 | C19 | C18 | H18 | 77.0° | 30.0° |
| C24 | C19 | C18 | H19 | 160.9° | 150.0° |
| C18 | C19 | C20 | C21 | 179.6° | 179.9° |
| C18 | C19 | C20 | H6 | 0.4° | 0.3° |
| C18 | C19 | C24 | H8 | 0.5° | 0.2° |
| C19 | C18 | H18 | H19 | 123.0° | 119.9° |
| C2 | C3 | C12 | C16 | 179.7° | 179.4° |
| C2 | C3 | C12 | C11 | 0.2° | 0.4° |
| C3 | C2 | S10 | C11 | 0.7° | 0.0° |
| C12 | C3 | C2 | S10 | 0.6° | 0.3° |
| C3 | C12 | C16 | C11 | 179.9° | 179.8° |
| C3 | C12 | C16 | C15 | 158.2° | 161.2° |
| C3 | C12 | C11 | S10 | 0.3° | 0.4° |
| C3 | C12 | C11 | C13 | 179.9° | 179.6° |
| C3 | C12 | C16 | H14 | 81.7° | 41.3° |
| C3 | C12 | C16 | H15 | 38.0° | 79.0° |
| C23 | C22 | O25 | C26 | 0.5° | 0.0° |
| C23 | C22 | O25 | C21 | 179.9° | 180.0° |
| C23 | C22 | C21 | C20 | 0.3° | 0.0° |
| C23 | C22 | C21 | H7 | 179.7° | 179.9° |
| C22 | C23 | C24 | H8 | 179.6° | 180.0° |
| C19 | C20 | C21 | C22 | 0.4° | 0.3° |
| C19 | C20 | C21 | H6 | 180.0° | 179.6° |
| C19 | C20 | C21 | H7 | 179.6° | 179.8° |
| C20 | C19 | C24 | H8 | 179.5° | 179.7° |
| C20 | C19 | C18 | H18 | 104.0° | 149.5° |
| C20 | C19 | C18 | H19 | 18.1° | 29.5° |
| C2 | S10 | C11 | C12 | 0.6° | 0.2° |
| C2 | S10 | C11 | C13 | 179.9° | 179.8° |
| C26 | O25 | C22 | C21 | 179.4° | 180.0° |
| O25 | C26 | H9 | H10 | 120.0° | 120.0° |
| O25 | C26 | H9 | H11 | 120.0° | 120.0° |
| O25 | C26 | H10 | H11 | 120.0° | 120.0° |
| C12 | C16 | C15 | H14 | 120.2° | 119.9° |
| C12 | C16 | C15 | H15 | 120.1° | 119.9° |
| C16 | C12 | C11 | S10 | 179.8° | 179.4° |
| C16 | C12 | C11 | C13 | 0.2° | 0.6° |
| C12 | C16 | C15 | N14 | 49.5° | 46.6° |
| C12 | C16 | C15 | H4 | 169.6° | 166.5° |
| C12 | C16 | C15 | H5 | 70.6° | 73.2° |
| C12 | C16 | H14 | H15 | 119.6° | 120.2° |
| C11 | C12 | C16 | C15 | 21.7° | 19.0° |
| C12 | C11 | S10 | C13 | 179.6° | 180.0° |
| C12 | C11 | C13 | N14 | 5.8° | 10.8° |
| C12 | C11 | C13 | H2 | 114.2° | 108.7° |
| C12 | C11 | C13 | H3 | 125.9° | 130.3° |
| C11 | C12 | C16 | H14 | 98.5° | 138.9° |
| C11 | C12 | C16 | H15 | 141.8° | 100.8° |
| O25 | C22 | C21 | C20 | 179.8° | 180.0° |
| O25 | C22 | C21 | H7 | 0.2° | 0.0° |
| C22 | O25 | C26 | H9 | 180.0° | 60.0° |
| C22 | O25 | C26 | H10 | 60.0° | 180.0° |
| C22 | O25 | C26 | H11 | 60.0° | 60.0° |
| O25 | C22 | C23 | H13 | 0.2° | 0.2° |
| C22 | C21 | C20 | H7 | 180.0° | 179.9° |
| C22 | C21 | C20 | H6 | 179.6° | 179.9° |
| C21 | C22 | C23 | H13 | 179.7° | 179.8° |
| C16 | C15 | N14 | H4 | 120.1° | 119.8° |
| C16 | C15 | N14 | H5 | 120.1° | 119.9° |
| C16 | C15 | N14 | C13 | 61.4° | 64.7° |
| C16 | C15 | N14 | C27 | 108.8° | 115.4° |
| C16 | C15 | H4 | H5 | 119.7° | 120.4° |
| C15 | C16 | H14 | H15 | 119.6° | 120.1° |
| S10 | C11 | C13 | N14 | 173.7° | 169.2° |
| S10 | C11 | C13 | H2 | 66.3° | 71.2° |
| S10 | C11 | C13 | H3 | 53.7° | 49.7° |
| C11 | C13 | N14 | C15 | 37.4° | 43.9° |
| C11 | C13 | N14 | H2 | 120.0° | 119.6° |
| C11 | C13 | N14 | H3 | 120.0° | 119.5° |
| C11 | C13 | N14 | C27 | 132.2° | 136.2° |
| C11 | C13 | H2 | H3 | 119.9° | 120.9° |
| C15 | N14 | C13 | C27 | 169.6° | 179.9° |
| C15 | N14 | C27 | O29 | 15.8° | 0.1° |
| C15 | N14 | C27 | C28 | 165.8° | 180.0° |
| C15 | N14 | C13 | H2 | 82.6° | 75.7° |
| C15 | N14 | C13 | H3 | 157.4° | 163.4° |
| N14 | C15 | H4 | H5 | 119.7° | 120.3° |
| N14 | C15 | C16 | H14 | 70.6° | 166.6° |
| N14 | C15 | C16 | H15 | 169.7° | 73.3° |
| C13 | N14 | C27 | O29 | 174.6° | 180.0° |
| C13 | N14 | C27 | C28 | 3.8° | 0.1° |
| N14 | C13 | H2 | H3 | 119.9° | 120.8° |
| C13 | N14 | C15 | H4 | 178.5° | 175.5° |
| C13 | N14 | C15 | H5 | 58.7° | 55.2° |
| N14 | C27 | O29 | C28 | 178.3° | 180.0° |
| N14 | C27 | C28 | C30 | 128.3° | 180.0° |
| N14 | C27 | C28 | C31 | 161.8° | 111.4° |
| C27 | N14 | C13 | H2 | 107.8° | 104.2° |
| C27 | N14 | C13 | H3 | 12.1° | 16.7° |
| C27 | N14 | C15 | H4 | 11.3° | 4.4° |
| C27 | N14 | C15 | H5 | 131.1° | 124.8° |
| N14 | C27 | C28 | H12 | 21.7° | 34.3° |
| O29 | C27 | C28 | C30 | 53.3° | 0.0° |
| O29 | C27 | C28 | C31 | 16.6° | 68.6° |
| O29 | C27 | C28 | H12 | 156.8° | 145.7° |
| C27 | C28 | C30 | F32 | 1.7° | 0.0° |
| C27 | C28 | C30 | C31 | 104.7° | 107.5° |
| C27 | C28 | C30 | H12 | 150.1° | 145.1° |
| C27 | C28 | C31 | H12 | 140.5° | 145.0° |
| C27 | C28 | C30 | F33 | 146.6° | 145.0° |
| C27 | C28 | C31 | H16 | 4.7° | 0.0° |
| C27 | C28 | C31 | H17 | 136.4° | 144.9° |
| F32 | C30 | C28 | F33 | 144.9° | 145.0° |
| F32 | C30 | C28 | C31 | 106.4° | 107.5° |
| F32 | C30 | F33 | C31 | 140.2° | 145.6° |
| F32 | C30 | C28 | H12 | 148.5° | 145.1° |
| F32 | C30 | C31 | H16 | 5.1° | 0.0° |
| F32 | C30 | C31 | H17 | 136.0° | 145.1° |
| C30 | C28 | C31 | H12 | 105.4° | 107.4° |
| C28 | C30 | F33 | C31 | 70.3° | 68.7° |
| C30 | C28 | C31 | H16 | 109.5° | 107.5° |
| C30 | C28 | C31 | H17 | 109.5° | 107.5° |
| C28 | C31 | H16 | H17 | 144.8° | 145.6° |
| F33 | C30 | C28 | H12 | 3.6° | 0.1° |
| F33 | C30 | C31 | H16 | 141.6° | 145.0° |
| F33 | C30 | C31 | H17 | 0.5° | 0.1° |
| C30 | C31 | H16 | H17 | 144.7° | 145.8° |
| H4 | C15 | C16 | H14 | 49.5° | 73.6° |
| H4 | C15 | C16 | H15 | 70.2° | 46.5° |
| H5 | C15 | C16 | H14 | 169.2° | 46.8° |
| H5 | C15 | C16 | H15 | 49.5° | 166.9° |
| H6 | C20 | C21 | H7 | 0.4° | 0.1° |
| H8 | C24 | C23 | H13 | 0.4° | 0.2° |
| H9 | C26 | H10 | H11 | 120.0° | 120.0° |
| H12 | C28 | C31 | H16 | 145.2° | 145.0° |
| H12 | C28 | C31 | H17 | 4.1° | 0.1° |
