64M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| N4 | C13 | sing | 1.33Å | 1.32Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.37Å | Aromatic |
| N7 | C13 | sing | 1.38Å | 1.35Å | Aromatic |
| N7 | C9 | sing | 1.37Å | 1.35Å | Aromatic |
| C13 | C12 | doub | 1.41Å | 1.36Å | Aromatic |
| C1 | O14 | sing | 1.36Å | 1.33Å | |
| C1 | C5 | doub | 1.39Å | 1.36Å | Aromatic |
| C25 | C23 | doub | 1.38Å | 1.37Å | Aromatic |
| C25 | C18 | sing | 1.39Å | 1.37Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.37Å | Aromatic |
| C9 | C11 | doub | 1.34Å | 1.37Å | Aromatic |
| O14 | C27 | sing | 1.43Å | 1.40Å | |
| C12 | C5 | sing | 1.40Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.46Å | 1.41Å | Aromatic |
| C11 | C15 | sing | 1.51Å | 1.48Å | |
| N31 | C22 | sing | 1.39Å | 1.36Å | |
| N31 | C33 | sing | 1.47Å | 1.43Å | |
| C18 | C15 | sing | 1.51Å | 1.48Å | |
| C18 | C19 | doub | 1.38Å | 1.36Å | Aromatic |
| C22 | N21 | doub | 1.32Å | 1.33Å | Aromatic |
| C33 | C36 | sing | 1.51Å | 1.48Å | |
| C19 | N21 | sing | 1.32Å | 1.33Å | Aromatic |
| C36 | C37 | doub | 1.38Å | 1.38Å | Aromatic |
| C36 | C44 | sing | 1.38Å | 1.38Å | Aromatic |
| C37 | C39 | sing | 1.38Å | 1.39Å | Aromatic |
| C44 | C42 | doub | 1.38Å | 1.38Å | Aromatic |
| C39 | C41 | doub | 1.38Å | 1.38Å | Aromatic |
| C42 | C41 | sing | 1.38Å | 1.38Å | Aromatic |
| C41 | C46 | sing | 1.51Å | 1.47Å | |
| F49 | C46 | sing | 1.40Å | 1.32Å | |
| C46 | F47 | sing | 1.40Å | 1.32Å | |
| C46 | F48 | sing | 1.40Å | 1.32Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| N7 | H3 | sing | 0.97Å | 1.00Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C23 | H8 | sing | 1.08Å | 1.08Å | |
| C25 | H9 | sing | 1.08Å | 1.08Å | |
| C27 | H10 | sing | 1.09Å | 1.10Å | |
| C27 | H11 | sing | 1.09Å | 1.10Å | |
| C27 | H12 | sing | 1.09Å | 1.10Å | |
| N31 | H13 | sing | 0.97Å | 1.00Å | |
| C33 | H14 | sing | 1.09Å | 1.10Å | |
| C33 | H15 | sing | 1.09Å | 1.10Å | |
| C37 | H16 | sing | 1.08Å | 1.08Å | |
| C39 | H17 | sing | 1.08Å | 1.08Å | |
| C42 | H18 | sing | 1.08Å | 1.08Å | |
| C44 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N4 | C13 | 112.9° | 121.7° |
| N4 | C2 | C1 | 125.5° | 121.5° |
| N4 | C2 | H1 | 117.3° | 119.2° |
| N4 | C13 | N7 | 125.2° | 133.1° |
| N4 | C13 | C12 | 127.0° | 119.9° |
| C2 | C1 | O14 | 129.8° | 120.3° |
| C2 | C1 | C5 | 118.9° | 119.3° |
| C1 | C2 | H1 | 117.2° | 119.3° |
| C13 | N7 | C9 | 109.4° | 110.0° |
| N7 | C13 | C12 | 107.8° | 107.0° |
| C13 | N7 | H3 | 125.3° | 125.0° |
| N7 | C9 | C11 | 108.8° | 109.9° |
| C9 | N7 | H3 | 125.3° | 125.0° |
| N7 | C9 | H4 | 125.6° | 125.0° |
| C13 | C12 | C5 | 117.8° | 119.5° |
| C13 | C12 | C11 | 108.1° | 106.2° |
| O14 | C1 | C5 | 111.2° | 120.3° |
| C1 | O14 | C27 | 109.8° | 117.0° |
| C1 | C5 | C12 | 117.8° | 118.0° |
| C1 | C5 | H2 | 121.1° | 121.0° |
| C23 | C25 | C18 | 120.1° | 118.5° |
| C25 | C23 | C22 | 119.4° | 119.1° |
| C25 | C23 | H8 | 120.3° | 120.5° |
| C23 | C25 | H9 | 120.0° | 120.7° |
| C25 | C18 | C15 | 121.1° | 120.3° |
| C25 | C18 | C19 | 116.6° | 119.4° |
| C18 | C25 | H9 | 119.9° | 120.8° |
| C23 | C22 | N31 | 118.1° | 119.7° |
| C23 | C22 | N21 | 121.4° | 120.6° |
| C22 | C23 | H8 | 120.3° | 120.4° |
| C9 | C11 | C12 | 105.8° | 106.9° |
| C9 | C11 | C15 | 128.4° | 126.6° |
| C11 | C9 | H4 | 125.6° | 125.1° |
| O14 | C27 | H10 | 109.5° | 109.4° |
| O14 | C27 | H11 | 109.5° | 109.5° |
| O14 | C27 | H12 | 109.5° | 109.5° |
| C5 | C12 | C11 | 134.1° | 134.3° |
| C12 | C5 | H2 | 121.1° | 121.0° |
| C12 | C11 | C15 | 125.8° | 126.6° |
| C11 | C15 | C18 | 104.0° | 109.4° |
| C11 | C15 | H5 | 110.8° | 109.5° |
| C11 | C15 | H6 | 110.8° | 109.5° |
| C22 | N31 | C33 | 118.2° | 120.0° |
| N31 | C22 | N21 | 120.5° | 119.7° |
| C22 | N31 | H13 | 107.3° | 120.0° |
| N31 | C33 | C36 | 106.6° | 109.4° |
| C33 | N31 | H13 | 107.2° | 120.0° |
| N31 | C33 | H14 | 110.2° | 109.5° |
| N31 | C33 | H15 | 110.2° | 109.5° |
| C15 | C18 | C19 | 122.2° | 120.4° |
| C18 | C15 | H5 | 110.8° | 109.5° |
| C18 | C15 | H6 | 110.8° | 109.5° |
| C18 | C19 | N21 | 124.5° | 120.9° |
| C18 | C19 | H7 | 117.8° | 119.6° |
| C22 | N21 | C19 | 118.1° | 121.6° |
| C33 | C36 | C37 | 119.8° | 120.0° |
| C33 | C36 | C44 | 120.3° | 120.0° |
| C36 | C33 | H14 | 110.2° | 109.4° |
| C36 | C33 | H15 | 110.2° | 109.5° |
| N21 | C19 | H7 | 117.8° | 119.6° |
| C37 | C36 | C44 | 120.0° | 120.0° |
| C36 | C37 | C39 | 119.8° | 120.0° |
| C36 | C37 | H16 | 120.1° | 120.0° |
| C36 | C44 | C42 | 119.9° | 120.0° |
| C36 | C44 | H19 | 120.0° | 120.0° |
| C37 | C39 | C41 | 120.6° | 120.0° |
| C39 | C37 | H16 | 120.1° | 120.0° |
| C37 | C39 | H17 | 119.7° | 120.0° |
| C44 | C42 | C41 | 120.6° | 119.9° |
| C44 | C42 | H18 | 119.7° | 120.0° |
| C42 | C44 | H19 | 120.1° | 119.9° |
| C39 | C41 | C42 | 119.1° | 120.0° |
| C39 | C41 | C46 | 121.4° | 120.0° |
| C41 | C39 | H17 | 119.7° | 120.0° |
| C42 | C41 | C46 | 119.5° | 120.0° |
| C41 | C42 | H18 | 119.7° | 120.0° |
| C41 | C46 | F49 | 114.1° | 109.5° |
| C41 | C46 | F47 | 113.9° | 109.5° |
| C41 | C46 | F48 | 114.9° | 109.5° |
| F49 | C46 | F47 | 105.5° | 109.4° |
| F49 | C46 | F48 | 103.7° | 109.5° |
| F47 | C46 | F48 | 103.4° | 109.5° |
| H5 | C15 | H6 | 109.5° | 109.5° |
| H10 | C27 | H11 | 109.5° | 109.5° |
| H10 | C27 | H12 | 109.4° | 109.4° |
| H11 | C27 | H12 | 109.5° | 109.5° |
| H14 | C33 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C2 | C1 | H1 | 180.0° | 179.9° |
| C2 | N4 | C13 | N7 | 179.3° | 179.9° |
| C2 | N4 | C13 | C12 | 0.4° | 0.2° |
| N4 | C2 | C1 | O14 | 179.5° | 180.0° |
| N4 | C2 | C1 | C5 | 0.1° | 0.2° |
| C13 | N4 | C2 | C1 | 0.0° | 0.0° |
| N4 | C13 | N7 | C12 | 179.1° | 179.8° |
| N4 | C13 | N7 | C9 | 179.3° | 180.0° |
| N4 | C13 | C12 | C5 | 0.7° | 0.3° |
| N4 | C13 | C12 | C11 | 179.2° | 179.7° |
| C13 | N4 | C2 | H1 | 180.0° | 180.0° |
| N4 | C13 | N7 | H3 | 0.7° | 0.1° |
| C2 | C1 | O14 | C5 | 179.6° | 179.8° |
| C2 | C1 | O14 | C27 | 179.6° | 0.2° |
| C2 | C1 | C5 | C12 | 0.1° | 0.2° |
| C2 | C1 | C5 | H2 | 179.9° | 179.7° |
| C13 | N7 | C9 | H3 | 180.0° | 179.9° |
| C13 | N7 | C9 | C11 | 0.2° | 0.4° |
| N7 | C13 | C12 | C5 | 179.7° | 179.9° |
| N7 | C13 | C12 | C11 | 0.2° | 0.1° |
| C13 | N7 | C9 | H4 | 179.8° | 180.0° |
| C9 | N7 | C13 | C12 | 0.2° | 0.2° |
| N7 | C9 | C11 | H4 | 180.0° | 179.6° |
| N7 | C9 | C11 | C12 | 0.1° | 0.5° |
| N7 | C9 | C11 | C15 | 179.5° | 180.0° |
| C13 | C12 | C5 | C1 | 0.5° | 0.0° |
| C13 | C12 | C11 | C9 | 0.0° | 0.4° |
| C13 | C12 | C5 | C11 | 179.9° | 180.0° |
| C13 | C12 | C11 | C15 | 179.4° | 179.9° |
| C13 | C12 | C5 | H2 | 179.5° | 179.9° |
| C12 | C13 | N7 | H3 | 179.8° | 179.7° |
| O14 | C1 | C5 | C12 | 179.8° | 180.0° |
| O14 | C1 | C2 | H1 | 0.5° | 0.1° |
| O14 | C1 | C5 | H2 | 0.2° | 0.1° |
| C1 | O14 | C27 | H10 | 180.0° | 60.0° |
| C1 | O14 | C27 | H11 | 60.0° | 60.0° |
| C1 | O14 | C27 | H12 | 60.0° | 180.0° |
| C5 | C1 | O14 | C27 | 0.8° | 179.9° |
| C1 | C5 | C12 | H2 | 180.0° | 179.9° |
| C1 | C5 | C12 | C11 | 179.4° | 180.0° |
| C5 | C1 | C2 | H1 | 179.9° | 179.7° |
| C23 | C25 | C18 | H9 | 180.0° | 179.5° |
| C25 | C23 | C22 | H8 | 180.0° | 179.8° |
| C25 | C23 | C22 | N31 | 179.7° | 179.8° |
| C23 | C25 | C18 | C15 | 179.2° | 179.8° |
| C23 | C25 | C18 | C19 | 0.1° | 0.5° |
| C25 | C23 | C22 | N21 | 0.2° | 0.3° |
| C18 | C25 | C23 | C22 | 0.2° | 0.5° |
| C25 | C18 | C15 | C11 | 66.5° | 90.3° |
| C25 | C18 | C15 | C19 | 179.3° | 179.7° |
| C25 | C18 | C19 | N21 | 0.4° | 0.3° |
| C25 | C18 | C15 | H5 | 52.6° | 149.7° |
| C25 | C18 | C15 | H6 | 174.3° | 29.7° |
| C25 | C18 | C19 | H7 | 179.6° | 179.8° |
| C18 | C25 | C23 | H8 | 179.8° | 179.7° |
| C23 | C22 | N31 | N21 | 179.6° | 179.9° |
| C23 | C22 | N31 | C33 | 136.5° | 0.1° |
| C23 | C22 | N21 | C19 | 0.7° | 0.1° |
| C22 | C23 | C25 | H9 | 179.8° | 180.0° |
| C23 | C22 | N31 | H13 | 102.2° | 180.0° |
| C9 | C11 | C12 | C5 | 179.8° | 179.6° |
| C9 | C11 | C12 | C15 | 179.4° | 179.5° |
| C9 | C11 | C15 | C18 | 4.6° | 95.0° |
| C11 | C9 | N7 | H3 | 179.8° | 179.5° |
| C9 | C11 | C15 | H5 | 123.8° | 25.0° |
| C9 | C11 | C15 | H6 | 114.5° | 145.1° |
| O14 | C27 | H10 | H11 | 120.0° | 120.0° |
| O14 | C27 | H10 | H12 | 120.0° | 120.0° |
| O14 | C27 | H11 | H12 | 120.0° | 120.0° |
| C5 | C12 | C11 | C15 | 0.7° | 0.1° |
| C12 | C11 | C15 | C18 | 174.7° | 84.4° |
| C11 | C12 | C5 | H2 | 0.6° | 0.1° |
| C12 | C11 | C9 | H4 | 179.9° | 180.0° |
| C12 | C11 | C15 | H5 | 55.6° | 155.6° |
| C12 | C11 | C15 | H6 | 66.1° | 35.5° |
| C11 | C15 | C18 | H5 | 119.1° | 120.0° |
| C11 | C15 | C18 | H6 | 119.1° | 120.0° |
| C11 | C15 | C18 | C19 | 112.8° | 90.0° |
| C15 | C11 | C9 | H4 | 0.4° | 0.5° |
| C11 | C15 | H5 | H6 | 122.5° | 120.0° |
| C22 | N31 | C33 | H13 | 121.2° | 180.0° |
| C22 | N31 | C33 | C36 | 111.0° | 180.0° |
| N31 | C22 | N21 | C19 | 179.8° | 180.0° |
| N31 | C22 | C23 | H8 | 0.3° | 0.0° |
| C22 | N31 | C33 | H14 | 129.5° | 60.0° |
| C22 | N31 | C33 | H15 | 8.6° | 60.1° |
| C33 | N31 | C22 | N21 | 43.0° | 180.0° |
| N31 | C33 | C36 | H14 | 119.5° | 120.0° |
| N31 | C33 | C36 | H15 | 119.5° | 120.0° |
| N31 | C33 | C36 | C37 | 22.8° | 90.0° |
| N31 | C33 | C36 | C44 | 157.2° | 90.3° |
| N31 | C33 | H14 | H15 | 121.3° | 120.1° |
| C15 | C18 | C19 | N21 | 179.7° | 180.0° |
| C18 | C15 | H5 | H6 | 122.6° | 120.0° |
| C15 | C18 | C19 | H7 | 0.3° | 0.1° |
| C15 | C18 | C25 | H9 | 0.8° | 0.3° |
| C18 | C19 | N21 | C22 | 0.8° | 0.1° |
| C18 | C19 | N21 | H7 | 180.0° | 179.9° |
| C19 | C18 | C15 | H5 | 128.1° | 30.0° |
| C19 | C18 | C15 | H6 | 6.4° | 150.0° |
| C19 | C18 | C25 | H9 | 179.9° | 180.0° |
| C22 | N21 | C19 | H7 | 179.2° | 180.0° |
| N21 | C22 | C23 | H8 | 179.8° | 179.9° |
| N21 | C22 | N31 | H13 | 78.2° | 0.1° |
| C33 | C36 | C37 | C44 | 180.0° | 179.7° |
| C33 | C36 | C37 | C39 | 179.9° | 180.0° |
| C33 | C36 | C44 | C42 | 180.0° | 179.8° |
| C36 | C33 | N31 | H13 | 10.3° | 0.0° |
| C36 | C33 | H14 | H15 | 121.3° | 120.0° |
| C33 | C36 | C37 | H16 | 0.1° | 0.0° |
| C33 | C36 | C44 | H19 | 0.0° | 0.0° |
| C36 | C37 | C39 | H16 | 180.0° | 180.0° |
| C37 | C36 | C44 | C42 | 0.1° | 0.5° |
| C36 | C37 | C39 | C41 | 0.2° | 0.0° |
| C37 | C36 | C33 | H14 | 142.4° | 30.0° |
| C37 | C36 | C33 | H15 | 96.7° | 150.0° |
| C36 | C37 | C39 | H17 | 179.8° | 180.0° |
| C37 | C36 | C44 | H19 | 179.9° | 179.7° |
| C44 | C36 | C37 | C39 | 0.1° | 0.2° |
| C36 | C44 | C42 | H19 | 180.0° | 179.8° |
| C36 | C44 | C42 | C41 | 0.1° | 0.4° |
| C44 | C36 | C33 | H14 | 37.7° | 149.7° |
| C44 | C36 | C33 | H15 | 83.2° | 29.7° |
| C44 | C36 | C37 | H16 | 179.9° | 179.7° |
| C36 | C44 | C42 | H18 | 179.9° | 179.7° |
| C37 | C39 | C41 | H17 | 180.0° | 179.9° |
| C37 | C39 | C41 | C42 | 0.3° | 0.1° |
| C37 | C39 | C41 | C46 | 179.8° | 180.0° |
| C44 | C42 | C41 | C39 | 0.2° | 0.2° |
| C44 | C42 | C41 | H18 | 180.0° | 179.8° |
| C44 | C42 | C41 | C46 | 179.9° | 179.8° |
| C39 | C41 | C42 | C46 | 179.9° | 180.0° |
| C39 | C41 | C46 | F49 | 65.4° | 30.0° |
| C39 | C41 | C46 | F47 | 173.3° | 89.9° |
| C39 | C41 | C46 | F48 | 54.2° | 150.0° |
| C41 | C39 | C37 | H16 | 179.8° | 180.0° |
| C39 | C41 | C42 | H18 | 179.8° | 180.0° |
| C42 | C41 | C46 | F49 | 114.5° | 150.0° |
| C42 | C41 | C46 | F47 | 6.8° | 90.0° |
| C42 | C41 | C46 | F48 | 125.9° | 30.0° |
| C42 | C41 | C39 | H17 | 179.7° | 180.0° |
| C41 | C42 | C44 | H19 | 179.9° | 179.7° |
| C41 | C46 | F49 | F47 | 125.8° | 120.0° |
| C41 | C46 | F49 | F48 | 125.8° | 120.0° |
| C41 | C46 | F47 | F48 | 125.5° | 120.0° |
| C46 | C41 | C39 | H17 | 0.2° | 0.0° |
| C46 | C41 | C42 | H18 | 0.1° | 0.0° |
| F49 | C46 | F47 | F48 | 108.6° | 120.0° |
| H3 | N7 | C9 | H4 | 0.2° | 0.1° |
| H8 | C23 | C25 | H9 | 0.2° | 0.2° |
| H10 | C27 | H11 | H12 | 120.0° | 120.0° |
| H13 | N31 | C33 | H14 | 109.3° | 119.9° |
| H13 | N31 | C33 | H15 | 129.8° | 120.0° |
| H16 | C37 | C39 | H17 | 0.2° | 0.1° |
| H18 | C42 | C44 | H19 | 0.1° | 0.1° |
