03M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | doub | 1.37Å | 1.36Å | Aromatic |
| C6 | N5 | sing | 1.36Å | 1.35Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | sing | 1.47Å | 1.37Å | Aromatic |
| C8 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.38Å | Aromatic |
| C10 | C7 | sing | 1.46Å | 1.49Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| N12 | C11 | sing | 1.40Å | 1.36Å | |
| C13 | N12 | sing | 1.35Å | 1.37Å | |
| C15 | O17 | doub | 1.22Å | 1.31Å | |
| C15 | C11 | sing | 1.42Å | 1.47Å | |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | F26 | sing | 1.35Å | 1.33Å | |
| C24 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | CL | sing | 1.74Å | 1.74Å | |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C27 | sing | 1.51Å | 1.52Å | |
| N5 | C9 | sing | 1.38Å | 1.35Å | Aromatic |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| C9 | C3 | doub | 1.39Å | 1.36Å | Aromatic |
| C11 | C10 | doub | 1.36Å | 1.46Å | |
| N14 | C13 | sing | 1.34Å | 1.36Å | |
| N14 | C15 | sing | 1.35Å | 1.34Å | |
| O16 | C13 | doub | 1.22Å | 1.30Å | |
| C18 | N14 | sing | 1.47Å | 1.45Å | |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| F25 | C23 | sing | 1.35Å | 1.33Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C27 | H27B | sing | 1.09Å | 1.10Å | |
| N12 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C4 | H4 | 121.4° | 120.2° |
| C1 | C4 | C8 | 117.2° | 119.6° |
| C4 | C1 | C2 | 117.2° | 120.3° |
| C4 | C1 | H1 | 121.4° | 119.8° |
| H4 | C4 | C8 | 121.4° | 120.2° |
| C7 | C6 | N5 | 103.3° | 109.6° |
| C7 | C6 | H6 | 128.4° | 125.2° |
| C6 | C7 | C8 | 113.1° | 106.4° |
| C6 | C7 | C10 | 127.6° | 126.8° |
| N5 | C6 | H6 | 128.4° | 125.2° |
| C6 | N5 | C9 | 111.2° | 110.5° |
| C6 | N5 | HN5 | 124.4° | 124.8° |
| C7 | C8 | C4 | 131.9° | 133.9° |
| C7 | C8 | C9 | 103.6° | 106.0° |
| C8 | C7 | C10 | 117.8° | 126.8° |
| C4 | C8 | C9 | 124.4° | 120.1° |
| C8 | C9 | N5 | 108.4° | 107.5° |
| C8 | C9 | C3 | 118.3° | 119.4° |
| C7 | C10 | H10 | 114.8° | 120.0° |
| C7 | C10 | C11 | 130.4° | 120.0° |
| H10 | C10 | C11 | 114.8° | 120.0° |
| C11 | N12 | C13 | 102.3° | 107.5° |
| N12 | C11 | C15 | 108.0° | 105.9° |
| N12 | C11 | C10 | 126.9° | 127.1° |
| C11 | N12 | H14 | 128.9° | 126.2° |
| N12 | C13 | N14 | 117.6° | 109.9° |
| N12 | C13 | O16 | 120.4° | 125.1° |
| C13 | N12 | H14 | 128.8° | 126.3° |
| O17 | C15 | C11 | 124.3° | 126.5° |
| O17 | C15 | N14 | 126.3° | 126.4° |
| C15 | C11 | C10 | 125.1° | 127.0° |
| C11 | C15 | N14 | 109.4° | 107.0° |
| C21 | C20 | H20 | 119.6° | 120.0° |
| C20 | C21 | H21 | 120.9° | 120.0° |
| C20 | C21 | C22 | 118.2° | 120.0° |
| C21 | C20 | C19 | 120.8° | 120.1° |
| H20 | C20 | C19 | 119.6° | 119.9° |
| H21 | C21 | C22 | 120.9° | 120.0° |
| C21 | C22 | F26 | 119.3° | 120.0° |
| C21 | C22 | C23 | 120.9° | 119.9° |
| F26 | C22 | C23 | 119.8° | 120.1° |
| C19 | C24 | C23 | 118.3° | 120.0° |
| C19 | C24 | H24 | 120.8° | 120.0° |
| C24 | C19 | C18 | 116.0° | 119.9° |
| C24 | C19 | C20 | 120.9° | 120.1° |
| C23 | C24 | H24 | 120.8° | 120.0° |
| C24 | C23 | C22 | 120.9° | 119.9° |
| C24 | C23 | F25 | 116.6° | 120.0° |
| C2 | C1 | H1 | 121.4° | 119.9° |
| C1 | C2 | CL | 115.3° | 119.7° |
| C1 | C2 | C3 | 124.5° | 120.6° |
| CL | C2 | C3 | 120.1° | 119.7° |
| C2 | C3 | C27 | 122.5° | 120.0° |
| C2 | C3 | C9 | 118.4° | 119.9° |
| C27 | C3 | C9 | 119.1° | 120.0° |
| C3 | C27 | H27 | 109.5° | 109.4° |
| C3 | C27 | H27A | 109.5° | 109.5° |
| C3 | C27 | H27B | 109.4° | 109.5° |
| C9 | N5 | HN5 | 124.4° | 124.7° |
| N5 | C9 | C3 | 133.2° | 133.1° |
| C13 | N14 | C15 | 102.7° | 109.6° |
| N14 | C13 | O16 | 121.9° | 125.0° |
| C13 | N14 | C18 | 130.1° | 125.2° |
| C15 | N14 | C18 | 127.2° | 125.2° |
| N14 | C18 | C19 | 112.0° | 109.5° |
| N14 | C18 | H18 | 108.6° | 109.4° |
| N14 | C18 | H18A | 108.6° | 109.5° |
| C19 | C18 | H18 | 108.6° | 109.6° |
| C19 | C18 | H18A | 108.7° | 109.5° |
| C18 | C19 | C20 | 123.0° | 120.0° |
| H18 | C18 | H18A | 110.3° | 109.4° |
| C22 | C23 | F25 | 122.5° | 120.0° |
| H27 | C27 | H27A | 109.5° | 109.5° |
| H27 | C27 | H27B | 109.4° | 109.5° |
| H27A | C27 | H27B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C4 | H4 | C8 | 180.0° | 179.8° |
| C1 | C4 | C8 | C7 | 175.2° | 180.0° |
| C1 | C4 | C8 | C9 | 0.0° | 0.0° |
| C4 | C1 | C2 | H1 | 180.0° | 179.9° |
| C4 | C1 | C2 | CL | 179.1° | 180.0° |
| C4 | C1 | C2 | C3 | 0.5° | 0.1° |
| H4 | C4 | C8 | C7 | 4.8° | 0.3° |
| H4 | C4 | C8 | C9 | 180.0° | 179.8° |
| H4 | C4 | C1 | C2 | 178.8° | 180.0° |
| H4 | C4 | C1 | H1 | 1.2° | 0.1° |
| C7 | C6 | N5 | H6 | 180.0° | 180.0° |
| C6 | C7 | C8 | C10 | 166.7° | 179.9° |
| C6 | C7 | C8 | C4 | 178.7° | 180.0° |
| C6 | C7 | C8 | C9 | 5.4° | 0.0° |
| C6 | C7 | C10 | H10 | 177.0° | 162.8° |
| C7 | C6 | N5 | C9 | 5.9° | 0.0° |
| C7 | C6 | N5 | HN5 | 174.1° | 180.0° |
| C6 | C7 | C10 | C11 | 3.0° | 17.3° |
| N5 | C6 | C7 | C8 | 7.1° | 0.0° |
| C6 | N5 | C9 | C8 | 2.9° | 0.1° |
| N5 | C6 | C7 | C10 | 172.3° | 179.9° |
| C6 | N5 | C9 | HN5 | 180.0° | 179.9° |
| C6 | N5 | C9 | C3 | 178.0° | 179.4° |
| H6 | C6 | C7 | C8 | 172.9° | 180.0° |
| H6 | C6 | C7 | C10 | 7.8° | 0.1° |
| H6 | C6 | N5 | C9 | 174.1° | 180.0° |
| H6 | C6 | N5 | HN5 | 5.9° | 0.0° |
| C7 | C8 | C4 | C9 | 175.2° | 180.0° |
| C8 | C7 | C10 | H10 | 12.4° | 17.1° |
| C7 | C8 | C9 | N5 | 1.5° | 0.0° |
| C7 | C8 | C9 | C3 | 174.4° | 179.5° |
| C8 | C7 | C10 | C11 | 167.6° | 162.8° |
| C4 | C8 | C7 | C10 | 11.9° | 0.1° |
| C8 | C4 | C1 | C2 | 1.1° | 0.2° |
| C8 | C4 | C1 | H1 | 178.9° | 179.7° |
| C4 | C8 | C9 | N5 | 177.8° | 180.0° |
| C4 | C8 | C9 | C3 | 1.9° | 0.5° |
| C9 | C8 | C7 | C10 | 172.2° | 179.9° |
| C8 | C9 | C3 | C2 | 2.5° | 0.8° |
| C8 | C9 | C3 | C27 | 179.6° | 179.8° |
| C8 | C9 | N5 | C3 | 175.1° | 179.4° |
| C8 | C9 | N5 | HN5 | 177.1° | 180.0° |
| C7 | C10 | H10 | C11 | 180.0° | 179.9° |
| C7 | C10 | C11 | N12 | 5.2° | 7.3° |
| C7 | C10 | C11 | C15 | 174.6° | 172.7° |
| H10 | C10 | C11 | N12 | 174.8° | 172.6° |
| H10 | C10 | C11 | C15 | 5.4° | 7.3° |
| C11 | N12 | C13 | H14 | 180.0° | 179.7° |
| N12 | C11 | C15 | O17 | 178.3° | 180.0° |
| N12 | C11 | C15 | C10 | 179.9° | 180.0° |
| C11 | N12 | C13 | N14 | 0.9° | 0.1° |
| N12 | C11 | C15 | N14 | 0.9° | 0.4° |
| C11 | N12 | C13 | O16 | 178.6° | 180.0° |
| C13 | N12 | C11 | C15 | 1.0° | 0.3° |
| C13 | N12 | C11 | C10 | 179.2° | 179.7° |
| N12 | C13 | N14 | O16 | 177.7° | 179.9° |
| N12 | C13 | N14 | C15 | 0.3° | 0.2° |
| N12 | C13 | N14 | C18 | 179.7° | 180.0° |
| O17 | C15 | C11 | N14 | 177.5° | 179.6° |
| O17 | C15 | C11 | C10 | 1.8° | 0.1° |
| O17 | C15 | N14 | C13 | 177.7° | 180.0° |
| O17 | C15 | N14 | C18 | 1.7° | 0.2° |
| C11 | C15 | N14 | C13 | 0.3° | 0.4° |
| C11 | C15 | N14 | C18 | 179.1° | 179.8° |
| C15 | C11 | N12 | H14 | 179.0° | 179.9° |
| C21 | C20 | H20 | C19 | 180.0° | 179.8° |
| C20 | C21 | H21 | C22 | 180.0° | 179.9° |
| C20 | C21 | C22 | F26 | 178.0° | 180.0° |
| C21 | C20 | C19 | C24 | 0.6° | 0.0° |
| C21 | C20 | C19 | C18 | 179.6° | 179.5° |
| C20 | C21 | C22 | C23 | 0.5° | 0.1° |
| H20 | C20 | C21 | H21 | 0.2° | 0.1° |
| H20 | C20 | C21 | C22 | 179.8° | 180.0° |
| H20 | C20 | C19 | C24 | 179.4° | 179.8° |
| H20 | C20 | C19 | C18 | 0.4° | 0.2° |
| H21 | C21 | C22 | F26 | 2.0° | 0.1° |
| H21 | C21 | C20 | C19 | 179.8° | 179.7° |
| H21 | C21 | C22 | C23 | 179.6° | 180.0° |
| C21 | C22 | F26 | C23 | 177.6° | 180.0° |
| C21 | C22 | C23 | C24 | 0.1° | 0.5° |
| C22 | C21 | C20 | C19 | 0.2° | 0.2° |
| C21 | C22 | C23 | F25 | 179.1° | 179.8° |
| F26 | C22 | C23 | C24 | 177.5° | 179.5° |
| F26 | C22 | C23 | F25 | 1.6° | 0.3° |
| C19 | C24 | C23 | H24 | 180.0° | 180.0° |
| C24 | C19 | C18 | N14 | 104.3° | 90.0° |
| C24 | C19 | C18 | C20 | 179.9° | 179.5° |
| C24 | C19 | C18 | H18 | 135.7° | 30.0° |
| C24 | C19 | C18 | H18A | 15.7° | 150.0° |
| C19 | C24 | C23 | C22 | 0.9° | 0.8° |
| C19 | C24 | C23 | F25 | 180.0° | 180.0° |
| C23 | C24 | C19 | C18 | 179.0° | 180.0° |
| C23 | C24 | C19 | C20 | 1.1° | 0.5° |
| C24 | C23 | C22 | F25 | 179.0° | 179.2° |
| H24 | C24 | C19 | C18 | 1.0° | 0.0° |
| H24 | C24 | C19 | C20 | 178.9° | 179.5° |
| H24 | C24 | C23 | C22 | 179.1° | 179.2° |
| H24 | C24 | C23 | F25 | 0.0° | 0.0° |
| C1 | C2 | CL | C3 | 179.6° | 180.0° |
| C1 | C2 | C3 | C27 | 178.4° | 180.0° |
| C1 | C2 | C3 | C9 | 1.4° | 0.6° |
| H1 | C1 | C2 | CL | 0.9° | 0.0° |
| H1 | C1 | C2 | C3 | 179.5° | 180.0° |
| CL | C2 | C3 | C27 | 2.0° | 0.0° |
| CL | C2 | C3 | C9 | 179.0° | 179.4° |
| C2 | C3 | C27 | C9 | 177.0° | 179.4° |
| C2 | C3 | C9 | N5 | 177.1° | 179.8° |
| C2 | C3 | C27 | H27 | 91.6° | 90.1° |
| C2 | C3 | C27 | H27A | 148.4° | 150.0° |
| C2 | C3 | C27 | H27B | 28.4° | 30.0° |
| C27 | C3 | C9 | N5 | 5.7° | 0.4° |
| C3 | C27 | H27 | H27A | 120.0° | 120.0° |
| C3 | C27 | H27 | H27B | 120.0° | 120.0° |
| C3 | C27 | H27A | H27B | 120.0° | 120.0° |
| HN5 | N5 | C9 | C3 | 2.1° | 0.6° |
| C9 | C3 | C27 | H27 | 91.4° | 90.6° |
| C9 | C3 | C27 | H27A | 28.6° | 29.4° |
| C9 | C3 | C27 | H27B | 148.6° | 149.4° |
| C10 | C11 | C15 | N14 | 179.3° | 179.6° |
| C10 | C11 | N12 | H14 | 0.8° | 0.0° |
| C13 | N14 | C15 | C18 | 179.4° | 179.8° |
| C13 | N14 | C18 | C19 | 98.8° | 89.9° |
| C13 | N14 | C18 | H18 | 141.3° | 150.0° |
| C13 | N14 | C18 | H18A | 21.3° | 30.0° |
| N14 | C13 | N12 | H14 | 179.1° | 179.7° |
| C15 | N14 | C13 | O16 | 178.1° | 179.7° |
| C15 | N14 | C18 | C19 | 80.5° | 90.3° |
| C15 | N14 | C18 | H18 | 39.5° | 29.8° |
| C15 | N14 | C18 | H18A | 159.5° | 149.7° |
| O16 | C13 | N14 | C18 | 2.5° | 0.1° |
| O16 | C13 | N12 | H14 | 1.4° | 0.4° |
| N14 | C18 | C19 | H18 | 120.0° | 120.0° |
| N14 | C18 | C19 | H18A | 120.0° | 120.0° |
| N14 | C18 | H18 | H18A | 118.9° | 120.0° |
| N14 | C18 | C19 | C20 | 75.8° | 89.5° |
| C19 | C18 | H18 | H18A | 119.0° | 120.0° |
| H18 | C18 | C19 | C20 | 44.1° | 150.5° |
| H18A | C18 | C19 | C20 | 164.2° | 30.5° |
| H27 | C27 | H27A | H27B | 120.0° | 120.0° |
