5MG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F22 | C12 | sing | 1.40Å | 1.43Å | |
| F21 | C12 | sing | 1.40Å | 1.42Å | |
| C12 | O16 | sing | 1.43Å | 1.43Å | |
| C12 | F20 | sing | 1.40Å | 1.41Å | |
| O16 | C17 | sing | 1.36Å | 1.37Å | |
| C25 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C30 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C30 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C28 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | N5 | sing | 1.40Å | 1.41Å | |
| C29 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| N5 | N3 | sing | 1.28Å | 1.28Å | |
| N5 | C11 | sing | 1.35Å | 1.36Å | |
| C27 | C15 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C4 | sing | 1.48Å | 1.48Å | |
| N3 | C2 | doub | 1.31Å | 1.30Å | |
| C11 | C10 | doub | 1.36Å | 1.37Å | |
| C4 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | N6 | sing | 1.38Å | 1.34Å | Aromatic |
| C2 | C1 | sing | 1.48Å | 1.46Å | |
| C2 | C9 | sing | 1.47Å | 1.47Å | |
| C10 | C9 | sing | 1.41Å | 1.43Å | |
| C1 | N7 | sing | 1.35Å | 1.38Å | Aromatic |
| N6 | C8 | sing | 1.36Å | 1.31Å | Aromatic |
| C9 | O18 | doub | 1.22Å | 1.23Å | |
| N7 | C8 | doub | 1.30Å | 1.35Å | Aromatic |
| C8 | CL1 | sing | 1.74Å | 1.72Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C24 | H2 | sing | 1.08Å | 1.08Å | |
| C26 | H3 | sing | 1.08Å | 1.08Å | |
| C28 | H4 | sing | 1.08Å | 1.08Å | |
| N6 | H5 | sing | 0.97Å | 1.00Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C23 | H9 | sing | 1.08Å | 1.08Å | |
| C25 | H10 | sing | 1.08Å | 1.08Å | |
| C27 | H11 | sing | 1.08Å | 1.08Å | |
| C29 | H12 | sing | 1.08Å | 1.08Å | |
| C30 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F22 | C12 | F21 | 111.6° | 109.5° |
| F22 | C12 | O16 | 108.2° | 109.5° |
| F22 | C12 | F20 | 110.4° | 109.5° |
| F21 | C12 | O16 | 108.4° | 109.5° |
| F21 | C12 | F20 | 108.6° | 109.5° |
| O16 | C12 | F20 | 109.6° | 109.4° |
| C12 | O16 | C17 | 116.5° | 117.0° |
| O16 | C17 | C25 | 120.4° | 120.0° |
| O16 | C17 | C14 | 118.9° | 120.0° |
| C17 | C25 | C24 | 119.7° | 120.1° |
| C25 | C17 | C14 | 120.6° | 120.0° |
| C17 | C25 | H10 | 120.2° | 120.0° |
| C25 | C24 | C23 | 119.9° | 120.1° |
| C25 | C24 | H2 | 120.1° | 119.9° |
| C24 | C25 | H10 | 120.1° | 120.0° |
| C17 | C14 | C13 | 119.0° | 119.9° |
| C17 | C14 | H8 | 120.5° | 120.0° |
| C24 | C23 | C13 | 120.1° | 120.1° |
| C23 | C24 | H2 | 120.0° | 119.9° |
| C24 | C23 | H9 | 120.0° | 120.0° |
| C28 | C30 | C29 | 120.0° | 120.3° |
| C30 | C28 | C26 | 121.2° | 120.1° |
| C30 | C28 | H4 | 119.4° | 120.0° |
| C28 | C30 | H13 | 120.0° | 119.8° |
| C30 | C29 | C27 | 119.7° | 120.2° |
| C30 | C29 | H12 | 120.2° | 119.9° |
| C29 | C30 | H13 | 120.0° | 119.9° |
| C14 | C13 | C23 | 120.6° | 119.9° |
| C14 | C13 | N5 | 121.0° | 120.1° |
| C13 | C14 | H8 | 120.5° | 120.1° |
| C28 | C26 | C15 | 119.1° | 119.8° |
| C28 | C26 | H3 | 120.5° | 120.0° |
| C26 | C28 | H4 | 119.4° | 119.9° |
| C23 | C13 | N5 | 118.2° | 120.0° |
| C13 | C23 | H9 | 119.9° | 120.0° |
| C13 | N5 | N3 | 113.4° | 118.4° |
| C13 | N5 | C11 | 123.9° | 118.3° |
| C29 | C27 | C15 | 120.7° | 119.8° |
| C29 | C27 | H11 | 119.7° | 120.1° |
| C27 | C29 | H12 | 120.1° | 119.9° |
| C26 | C15 | C27 | 119.4° | 119.7° |
| C26 | C15 | C4 | 121.4° | 120.2° |
| C15 | C26 | H3 | 120.5° | 120.1° |
| N3 | N5 | C11 | 122.7° | 123.3° |
| N5 | N3 | C2 | 122.9° | 122.2° |
| N5 | C11 | C10 | 120.3° | 120.9° |
| N5 | C11 | H7 | 119.9° | 119.6° |
| C27 | C15 | C4 | 119.1° | 120.2° |
| C15 | C27 | H11 | 119.7° | 120.1° |
| C15 | C4 | C1 | 127.9° | 126.9° |
| C15 | C4 | N6 | 125.0° | 126.9° |
| N3 | C2 | C1 | 117.4° | 120.7° |
| N3 | C2 | C9 | 119.5° | 118.7° |
| C11 | C10 | C9 | 118.1° | 117.8° |
| C11 | C10 | H1 | 121.0° | 121.1° |
| C10 | C11 | H7 | 119.9° | 119.6° |
| C1 | C4 | N6 | 107.0° | 106.2° |
| C4 | C1 | C2 | 128.1° | 126.2° |
| C4 | C1 | N7 | 107.4° | 107.5° |
| C4 | N6 | C8 | 108.8° | 107.3° |
| C4 | N6 | H5 | 125.6° | 126.3° |
| C1 | C2 | C9 | 122.9° | 120.6° |
| C2 | C1 | N7 | 124.3° | 126.2° |
| C2 | C9 | C10 | 116.5° | 117.2° |
| C2 | C9 | O18 | 119.6° | 121.4° |
| C10 | C9 | O18 | 123.9° | 121.4° |
| C9 | C10 | H1 | 121.0° | 121.1° |
| C1 | N7 | C8 | 105.5° | 109.5° |
| N6 | C8 | N7 | 111.2° | 109.5° |
| N6 | C8 | CL1 | 125.5° | 125.3° |
| C8 | N6 | H5 | 125.6° | 126.4° |
| N7 | C8 | CL1 | 123.3° | 125.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F22 | C12 | F21 | O16 | 119.1° | 120.0° |
| F22 | C12 | F21 | F20 | 122.0° | 120.0° |
| F22 | C12 | O16 | F20 | 120.5° | 120.0° |
| F22 | C12 | O16 | C17 | 72.1° | 60.0° |
| F21 | C12 | O16 | F20 | 118.4° | 120.0° |
| F21 | C12 | O16 | C17 | 166.8° | 180.0° |
| C12 | O16 | C17 | C25 | 80.2° | 0.0° |
| C12 | O16 | C17 | C14 | 100.8° | 180.0° |
| F20 | C12 | O16 | C17 | 48.4° | 60.0° |
| O16 | C17 | C25 | C14 | 179.0° | 180.0° |
| O16 | C17 | C25 | C24 | 179.7° | 179.7° |
| O16 | C17 | C14 | C13 | 178.7° | 180.0° |
| O16 | C17 | C14 | H8 | 1.3° | 0.1° |
| O16 | C17 | C25 | H10 | 0.3° | 0.0° |
| C17 | C25 | C24 | H10 | 180.0° | 179.7° |
| C17 | C25 | C24 | C23 | 0.1° | 0.3° |
| C25 | C17 | C14 | C13 | 0.3° | 0.0° |
| C17 | C25 | C24 | H2 | 179.9° | 179.7° |
| C25 | C17 | C14 | H8 | 179.7° | 179.9° |
| C24 | C25 | C17 | C14 | 0.7° | 0.3° |
| C25 | C24 | C23 | H2 | 180.0° | 179.9° |
| C25 | C24 | C23 | C13 | 1.4° | 0.1° |
| C25 | C24 | C23 | H9 | 178.6° | 180.0° |
| C17 | C14 | C13 | H8 | 180.0° | 179.9° |
| C17 | C14 | C13 | C23 | 1.9° | 0.3° |
| C17 | C14 | C13 | N5 | 178.2° | 180.0° |
| C14 | C17 | C25 | H10 | 179.3° | 180.0° |
| C24 | C23 | C13 | C14 | 2.5° | 0.2° |
| C24 | C23 | C13 | H9 | 180.0° | 179.9° |
| C24 | C23 | C13 | N5 | 178.9° | 180.0° |
| C23 | C24 | C25 | H10 | 179.9° | 180.0° |
| C28 | C30 | C29 | H13 | 180.0° | 179.7° |
| C30 | C28 | C26 | H4 | 180.0° | 179.9° |
| C28 | C30 | C29 | C27 | 0.5° | 0.3° |
| C30 | C28 | C26 | C15 | 0.0° | 0.1° |
| C30 | C28 | C26 | H3 | 180.0° | 180.0° |
| C28 | C30 | C29 | H12 | 179.5° | 179.7° |
| C29 | C30 | C28 | C26 | 0.5° | 0.3° |
| C30 | C29 | C27 | H12 | 180.0° | 180.0° |
| C30 | C29 | C27 | C15 | 0.1° | 0.0° |
| C29 | C30 | C28 | H4 | 179.5° | 179.8° |
| C30 | C29 | C27 | H11 | 179.9° | 180.0° |
| C14 | C13 | C23 | N5 | 176.4° | 179.7° |
| C14 | C13 | N5 | N3 | 148.5° | 132.4° |
| C14 | C13 | N5 | C11 | 30.1° | 47.6° |
| C14 | C13 | C23 | H9 | 177.5° | 179.7° |
| C28 | C26 | C15 | H3 | 180.0° | 180.0° |
| C28 | C26 | C15 | C27 | 0.4° | 0.2° |
| C28 | C26 | C15 | C4 | 179.9° | 180.0° |
| C26 | C28 | C30 | H13 | 179.5° | 180.0° |
| C23 | C13 | N5 | N3 | 27.9° | 47.9° |
| C23 | C13 | N5 | C11 | 153.5° | 132.2° |
| C13 | C23 | C24 | H2 | 178.6° | 180.0° |
| C23 | C13 | C14 | H8 | 178.1° | 179.8° |
| C13 | N5 | N3 | C11 | 178.7° | 179.9° |
| C13 | N5 | N3 | C2 | 178.4° | 180.0° |
| C13 | N5 | C11 | C10 | 179.6° | 180.0° |
| C13 | N5 | C11 | H7 | 0.4° | 0.0° |
| N5 | C13 | C14 | H8 | 1.8° | 0.1° |
| N5 | C13 | C23 | H9 | 1.1° | 0.1° |
| C29 | C27 | C15 | C26 | 0.3° | 0.2° |
| C29 | C27 | C15 | H11 | 180.0° | 180.0° |
| C29 | C27 | C15 | C4 | 179.8° | 180.0° |
| C27 | C29 | C30 | H13 | 179.5° | 180.0° |
| C26 | C15 | C27 | C4 | 179.5° | 179.8° |
| C26 | C15 | C4 | C1 | 74.3° | 130.3° |
| C26 | C15 | C4 | N6 | 108.9° | 50.0° |
| C15 | C26 | C28 | H4 | 179.9° | 180.0° |
| C26 | C15 | C27 | H11 | 179.7° | 179.7° |
| N3 | N5 | C11 | C10 | 1.1° | 0.0° |
| N5 | N3 | C2 | C1 | 178.5° | 179.9° |
| N5 | N3 | C2 | C9 | 3.6° | 0.0° |
| N3 | N5 | C11 | H7 | 178.9° | 179.9° |
| C11 | N5 | N3 | C2 | 2.9° | 0.0° |
| N5 | C11 | C10 | H7 | 180.0° | 180.0° |
| N5 | C11 | C10 | C9 | 0.3° | 0.0° |
| N5 | C11 | C10 | H1 | 179.7° | 180.0° |
| C27 | C15 | C4 | C1 | 105.2° | 49.9° |
| C27 | C15 | C4 | N6 | 71.6° | 129.8° |
| C27 | C15 | C26 | H3 | 179.7° | 179.8° |
| C15 | C27 | C29 | H12 | 179.9° | 180.0° |
| C15 | C4 | C1 | N6 | 177.3° | 179.7° |
| C15 | C4 | C1 | C2 | 6.0° | 0.3° |
| C15 | C4 | C1 | N7 | 179.3° | 179.7° |
| C15 | C4 | N6 | C8 | 178.9° | 179.7° |
| C4 | C15 | C26 | H3 | 0.2° | 0.0° |
| C15 | C4 | N6 | H5 | 1.1° | 0.2° |
| C4 | C15 | C27 | H11 | 0.2° | 0.1° |
| N3 | C2 | C1 | C4 | 24.7° | 5.7° |
| N3 | C2 | C1 | C9 | 174.6° | 179.9° |
| N3 | C2 | C9 | C10 | 2.7° | 0.0° |
| N3 | C2 | C1 | N7 | 149.1° | 174.3° |
| N3 | C2 | C9 | O18 | 177.2° | 180.0° |
| C11 | C10 | C9 | C2 | 1.1° | 0.0° |
| C11 | C10 | C9 | H1 | 180.0° | 180.0° |
| C11 | C10 | C9 | O18 | 178.8° | 180.0° |
| C4 | C1 | C2 | N7 | 173.8° | 180.0° |
| C4 | C1 | C2 | C9 | 160.6° | 174.4° |
| C1 | C4 | N6 | C8 | 1.6° | 0.0° |
| C4 | C1 | N7 | C8 | 1.7° | 0.0° |
| C1 | C4 | N6 | H5 | 178.4° | 180.0° |
| N6 | C4 | C1 | C2 | 176.7° | 180.0° |
| N6 | C4 | C1 | N7 | 2.0° | 0.0° |
| C4 | N6 | C8 | H5 | 180.0° | 180.0° |
| C4 | N6 | C8 | N7 | 0.5° | 0.0° |
| C4 | N6 | C8 | CL1 | 179.7° | 179.9° |
| C1 | C2 | C9 | C10 | 177.2° | 180.0° |
| C1 | C2 | C9 | O18 | 2.7° | 0.0° |
| C2 | C1 | N7 | C8 | 176.6° | 180.0° |
| C2 | C9 | C10 | O18 | 179.9° | 180.0° |
| C9 | C2 | C1 | N7 | 25.6° | 5.6° |
| C2 | C9 | C10 | H1 | 178.9° | 180.0° |
| C9 | C10 | C11 | H7 | 179.7° | 180.0° |
| C1 | N7 | C8 | N6 | 0.8° | 0.0° |
| C1 | N7 | C8 | CL1 | 179.0° | 179.9° |
| N6 | C8 | N7 | CL1 | 179.8° | 179.9° |
| O18 | C9 | C10 | H1 | 1.2° | 0.0° |
| N7 | C8 | N6 | H5 | 179.5° | 180.0° |
| CL1 | C8 | N6 | H5 | 0.3° | 0.0° |
| H1 | C10 | C11 | H7 | 0.3° | 0.1° |
| H2 | C24 | C23 | H9 | 1.4° | 0.1° |
| H2 | C24 | C25 | H10 | 0.1° | 0.1° |
| H3 | C26 | C28 | H4 | 0.1° | 0.0° |
| H4 | C28 | C30 | H13 | 0.5° | 0.0° |
| H11 | C27 | C29 | H12 | 0.1° | 0.0° |
| H12 | C29 | C30 | H13 | 0.5° | 0.0° |
