6A5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | N5 | sing | 1.38Å | 1.36Å | Aromatic |
| C1 | C14 | sing | 1.48Å | 1.45Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.43Å | Aromatic |
| C2 | C15 | sing | 1.51Å | 1.49Å | |
| C3 | N4 | doub | 1.31Å | 1.32Å | Aromatic |
| C3 | C13 | sing | 1.51Å | 1.49Å | |
| N4 | C6 | sing | 1.34Å | 1.39Å | Aromatic |
| N5 | C6 | sing | 1.37Å | 1.44Å | Aromatic |
| N5 | C9 | sing | 1.36Å | 1.39Å | Aromatic |
| C6 | N7 | doub | 1.32Å | 1.35Å | Aromatic |
| N7 | C8 | sing | 1.35Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.36Å | 1.38Å | Aromatic |
| C8 | C10 | sing | 1.48Å | 1.45Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | O11 | doub | 1.22Å | 1.24Å | |
| C10 | N12 | sing | 1.35Å | 1.37Å | |
| N12 | C24 | sing | 1.47Å | 1.48Å | |
| N12 | C28 | sing | 1.47Å | 1.46Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C14 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C21 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | N16 | sing | 1.47Å | 1.44Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| N16 | HN16 | sing | 1.01Å | 1.00Å | |
| N16 | HN1A | sing | 1.01Å | 1.00Å | |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | CL23 | sing | 1.74Å | 1.71Å | |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | CL22 | sing | 1.74Å | 1.71Å | |
| C24 | C25 | sing | 1.53Å | 1.54Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C25 | O26 | sing | 1.43Å | 1.40Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| O26 | C27 | sing | 1.43Å | 1.41Å | |
| C27 | C28 | sing | 1.53Å | 1.53Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N5 | 116.8° | 118.7° |
| C2 | C1 | C14 | 124.2° | 120.7° |
| C1 | C2 | C3 | 119.0° | 119.1° |
| C1 | C2 | C15 | 120.8° | 120.5° |
| N5 | C1 | C14 | 118.9° | 120.6° |
| C1 | N5 | C6 | 122.3° | 119.9° |
| C1 | N5 | C9 | 130.9° | 132.5° |
| C1 | C14 | C17 | 118.3° | 120.1° |
| C1 | C14 | C21 | 121.9° | 120.2° |
| C3 | C2 | C15 | 120.1° | 120.5° |
| C2 | C3 | N4 | 125.9° | 120.5° |
| C2 | C3 | C13 | 121.0° | 119.7° |
| C2 | C15 | N16 | 106.8° | 109.4° |
| C2 | C15 | H15 | 110.4° | 109.5° |
| C2 | C15 | H15A | 110.4° | 109.4° |
| N4 | C3 | C13 | 113.0° | 119.7° |
| C3 | N4 | C6 | 115.3° | 121.4° |
| C3 | C13 | H13 | 109.5° | 109.5° |
| C3 | C13 | H13A | 109.5° | 109.4° |
| C3 | C13 | H13B | 109.4° | 109.4° |
| N4 | C6 | N5 | 120.6° | 120.3° |
| N4 | C6 | N7 | 128.0° | 131.6° |
| C6 | N5 | C9 | 106.8° | 107.6° |
| N5 | C6 | N7 | 111.4° | 108.1° |
| N5 | C9 | C8 | 104.0° | 107.0° |
| N5 | C9 | H9 | 128.0° | 126.5° |
| C6 | N7 | C8 | 103.0° | 109.1° |
| N7 | C8 | C9 | 114.8° | 108.2° |
| N7 | C8 | C10 | 119.5° | 125.9° |
| C9 | C8 | C10 | 125.7° | 125.9° |
| C8 | C9 | H9 | 128.0° | 126.5° |
| C8 | C10 | O11 | 120.2° | 120.0° |
| C8 | C10 | N12 | 116.6° | 120.0° |
| O11 | C10 | N12 | 123.2° | 120.0° |
| C10 | N12 | C24 | 125.6° | 121.0° |
| C10 | N12 | C28 | 119.9° | 121.0° |
| C24 | N12 | C28 | 113.6° | 118.0° |
| N12 | C24 | C25 | 108.0° | 108.3° |
| N12 | C24 | H24 | 110.0° | 109.7° |
| N12 | C24 | H24A | 110.0° | 109.7° |
| N12 | C28 | C27 | 107.9° | 108.6° |
| N12 | C28 | H28 | 110.0° | 109.7° |
| N12 | C28 | H28A | 110.0° | 109.7° |
| H13 | C13 | H13A | 109.5° | 109.5° |
| H13 | C13 | H13B | 109.5° | 109.5° |
| H13A | C13 | H13B | 109.5° | 109.5° |
| C17 | C14 | C21 | 119.8° | 119.7° |
| C14 | C17 | C18 | 119.8° | 119.8° |
| C14 | C17 | H17 | 120.1° | 120.1° |
| C14 | C21 | C20 | 121.5° | 119.8° |
| C14 | C21 | CL22 | 119.3° | 120.1° |
| N16 | C15 | H15 | 110.4° | 109.5° |
| N16 | C15 | H15A | 110.4° | 109.5° |
| C15 | N16 | HN16 | 109.5° | 111.0° |
| C15 | N16 | HN1A | 109.5° | 111.0° |
| H15 | C15 | H15A | 108.6° | 109.5° |
| HN16 | N16 | HN1A | 109.5° | 111.0° |
| C18 | C17 | H17 | 120.1° | 120.1° |
| C17 | C18 | C19 | 118.7° | 120.2° |
| C17 | C18 | H18 | 120.6° | 119.9° |
| C19 | C18 | H18 | 120.7° | 119.9° |
| C18 | C19 | C20 | 122.7° | 120.3° |
| C18 | C19 | CL23 | 118.6° | 119.9° |
| C20 | C19 | CL23 | 118.6° | 119.9° |
| C19 | C20 | C21 | 117.4° | 120.1° |
| C19 | C20 | H20 | 121.3° | 120.0° |
| C21 | C20 | H20 | 121.3° | 119.9° |
| C20 | C21 | CL22 | 119.1° | 120.1° |
| C25 | C24 | H24 | 110.0° | 109.6° |
| C25 | C24 | H24A | 110.0° | 109.7° |
| C24 | C25 | O26 | 110.4° | 109.3° |
| C24 | C25 | H25 | 109.2° | 109.5° |
| C24 | C25 | H25A | 109.2° | 109.5° |
| H24 | C24 | H24A | 109.0° | 109.8° |
| O26 | C25 | H25 | 109.2° | 109.5° |
| O26 | C25 | H25A | 109.2° | 109.5° |
| C25 | O26 | C27 | 111.9° | 114.1° |
| H25 | C25 | H25A | 109.8° | 109.6° |
| O26 | C27 | C28 | 109.7° | 109.3° |
| O26 | C27 | H27 | 109.4° | 109.5° |
| O26 | C27 | H27A | 109.4° | 109.6° |
| C28 | C27 | H27 | 109.4° | 109.5° |
| C28 | C27 | H27A | 109.4° | 109.4° |
| C27 | C28 | H28 | 110.0° | 109.7° |
| C27 | C28 | H28A | 110.0° | 109.5° |
| H27 | C27 | H27A | 109.6° | 109.5° |
| H28 | C28 | H28A | 109.0° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N5 | C14 | 176.5° | 179.7° |
| C1 | C2 | C3 | C15 | 177.7° | 180.0° |
| C1 | C2 | C3 | N4 | 0.5° | 0.0° |
| C1 | C2 | C3 | C13 | 177.9° | 180.0° |
| C2 | C1 | N5 | C6 | 0.8° | 0.0° |
| C2 | C1 | N5 | C9 | 177.6° | 180.0° |
| C2 | C1 | C14 | C17 | 86.6° | 105.0° |
| C2 | C1 | C14 | C21 | 90.4° | 75.2° |
| C1 | C2 | C15 | N16 | 120.4° | 95.0° |
| C1 | C2 | C15 | H15 | 119.6° | 145.0° |
| C1 | C2 | C15 | H15A | 0.4° | 25.0° |
| N5 | C1 | C2 | C3 | 1.0° | 0.0° |
| N5 | C1 | C2 | C15 | 176.6° | 180.0° |
| C1 | N5 | C6 | N4 | 1.0° | 0.0° |
| C1 | N5 | C6 | C9 | 178.8° | 180.0° |
| C1 | N5 | C6 | N7 | 178.5° | 180.0° |
| C1 | N5 | C9 | C8 | 178.1° | 180.0° |
| C1 | N5 | C9 | H9 | 1.8° | 0.1° |
| N5 | C1 | C14 | C17 | 89.6° | 75.3° |
| N5 | C1 | C14 | C21 | 93.3° | 104.5° |
| C14 | C1 | C2 | C3 | 175.3° | 179.7° |
| C14 | C1 | C2 | C15 | 7.1° | 0.3° |
| C14 | C1 | N5 | C6 | 175.7° | 179.7° |
| C14 | C1 | N5 | C9 | 5.9° | 0.3° |
| C1 | C14 | C17 | C21 | 177.1° | 179.8° |
| C1 | C14 | C17 | C18 | 175.8° | 180.0° |
| C1 | C14 | C17 | H17 | 4.2° | 0.0° |
| C1 | C14 | C21 | C20 | 176.1° | 179.7° |
| C1 | C14 | C21 | CL22 | 1.2° | 0.0° |
| C2 | C3 | N4 | C13 | 178.5° | 180.0° |
| C2 | C3 | N4 | C6 | 2.2° | 0.0° |
| C2 | C3 | C13 | H13 | 178.6° | 90.0° |
| C2 | C3 | C13 | H13A | 61.4° | 150.0° |
| C2 | C3 | C13 | H13B | 58.6° | 30.0° |
| C3 | C2 | C15 | N16 | 57.2° | 85.0° |
| C3 | C2 | C15 | H15 | 62.8° | 35.0° |
| C3 | C2 | C15 | H15A | 177.2° | 155.0° |
| C15 | C2 | C3 | N4 | 178.2° | 180.0° |
| C15 | C2 | C3 | C13 | 0.2° | 0.0° |
| C2 | C15 | N16 | H15 | 120.0° | 120.0° |
| C2 | C15 | N16 | H15A | 120.0° | 119.9° |
| C2 | C15 | H15 | H15A | 121.1° | 120.0° |
| C2 | C15 | N16 | HN16 | 180.0° | 56.0° |
| C2 | C15 | N16 | HN1A | 60.0° | 180.0° |
| C3 | N4 | C6 | N5 | 2.4° | 0.0° |
| C3 | N4 | C6 | N7 | 177.0° | 180.0° |
| N4 | C3 | C13 | H13 | 0.0° | 90.0° |
| N4 | C3 | C13 | H13A | 120.0° | 30.0° |
| N4 | C3 | C13 | H13B | 120.0° | 150.0° |
| C13 | C3 | N4 | C6 | 176.3° | 180.0° |
| C3 | C13 | H13 | H13A | 120.0° | 120.0° |
| C3 | C13 | H13 | H13B | 120.0° | 120.0° |
| C3 | C13 | H13A | H13B | 120.0° | 120.0° |
| N4 | C6 | N5 | N7 | 179.4° | 180.0° |
| N4 | C6 | N5 | C9 | 179.7° | 180.0° |
| N4 | C6 | N7 | C8 | 179.3° | 180.0° |
| N5 | C6 | N7 | C8 | 0.0° | 0.0° |
| C6 | N5 | C9 | C8 | 0.5° | 0.0° |
| C6 | N5 | C9 | H9 | 179.6° | 180.0° |
| C9 | N5 | C6 | N7 | 0.3° | 0.0° |
| N5 | C9 | C8 | N7 | 0.5° | 0.0° |
| N5 | C9 | C8 | H9 | 180.0° | 180.0° |
| N5 | C9 | C8 | C10 | 178.0° | 180.0° |
| C6 | N7 | C8 | C9 | 0.4° | 0.0° |
| C6 | N7 | C8 | C10 | 178.0° | 180.0° |
| N7 | C8 | C9 | C10 | 177.5° | 180.0° |
| N7 | C8 | C9 | H9 | 179.5° | 180.0° |
| N7 | C8 | C10 | O11 | 119.6° | 173.3° |
| N7 | C8 | C10 | N12 | 62.8° | 6.7° |
| C9 | C8 | C10 | O11 | 57.7° | 6.7° |
| C9 | C8 | C10 | N12 | 119.8° | 173.2° |
| C10 | C8 | C9 | H9 | 2.0° | 0.0° |
| C8 | C10 | O11 | N12 | 177.4° | 179.9° |
| C8 | C10 | N12 | C24 | 5.4° | 176.4° |
| C8 | C10 | N12 | C28 | 173.7° | 3.4° |
| O11 | C10 | N12 | C24 | 177.1° | 3.6° |
| O11 | C10 | N12 | C28 | 8.8° | 176.7° |
| C10 | N12 | C24 | C28 | 169.0° | 179.8° |
| C10 | N12 | C24 | C25 | 137.1° | 129.5° |
| C10 | N12 | C24 | H24 | 102.9° | 110.9° |
| C10 | N12 | C24 | H24A | 17.1° | 9.8° |
| C10 | N12 | C28 | C27 | 134.8° | 129.5° |
| C10 | N12 | C28 | H28 | 14.8° | 9.7° |
| C10 | N12 | C28 | H28A | 105.2° | 110.8° |
| N12 | C24 | C25 | H24 | 120.0° | 119.7° |
| N12 | C24 | C25 | H24A | 120.0° | 119.7° |
| N12 | C24 | H24 | H24A | 120.6° | 120.6° |
| N12 | C24 | C25 | O26 | 54.9° | 52.3° |
| N12 | C24 | C25 | H25 | 174.9° | 172.2° |
| N12 | C24 | C25 | H25A | 65.1° | 67.6° |
| C24 | N12 | C28 | C27 | 55.5° | 50.2° |
| C24 | N12 | C28 | H28 | 175.5° | 170.1° |
| C24 | N12 | C28 | H28A | 64.5° | 69.4° |
| C28 | N12 | C24 | C25 | 53.9° | 50.3° |
| C28 | N12 | C24 | H24 | 66.1° | 69.4° |
| C28 | N12 | C24 | H24A | 173.9° | 170.0° |
| N12 | C28 | C27 | O26 | 58.0° | 52.1° |
| N12 | C28 | C27 | H28 | 120.0° | 119.8° |
| N12 | C28 | C27 | H28A | 120.0° | 119.8° |
| N12 | C28 | C27 | H27 | 178.0° | 172.1° |
| N12 | C28 | C27 | H27A | 62.0° | 67.9° |
| N12 | C28 | H28 | H28A | 120.7° | 120.5° |
| H13 | C13 | H13A | H13B | 120.0° | 120.0° |
| C14 | C17 | C18 | H17 | 180.0° | 180.0° |
| C14 | C17 | C18 | C19 | 0.6° | 0.1° |
| C14 | C17 | C18 | H18 | 179.4° | 180.0° |
| C17 | C14 | C21 | C20 | 0.9° | 0.5° |
| C17 | C14 | C21 | CL22 | 178.2° | 179.8° |
| C21 | C14 | C17 | C18 | 1.3° | 0.2° |
| C21 | C14 | C17 | H17 | 178.7° | 179.8° |
| C14 | C21 | C20 | C19 | 0.1° | 0.6° |
| C14 | C21 | C20 | CL22 | 177.3° | 179.7° |
| C14 | C21 | C20 | H20 | 179.9° | 179.7° |
| N16 | C15 | H15 | H15A | 121.1° | 120.1° |
| C15 | N16 | HN16 | HN1A | 120.0° | 123.9° |
| H15 | C15 | N16 | HN16 | 60.0° | 63.9° |
| H15 | C15 | N16 | HN1A | 180.0° | 60.0° |
| H15A | C15 | N16 | HN16 | 60.0° | 176.0° |
| H15A | C15 | N16 | HN1A | 60.0° | 60.0° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.4° | 0.0° |
| C17 | C18 | C19 | CL23 | 177.4° | 180.0° |
| H17 | C17 | C18 | C19 | 179.4° | 179.9° |
| H17 | C17 | C18 | H18 | 0.6° | 0.0° |
| C18 | C19 | C20 | CL23 | 177.8° | 180.0° |
| C18 | C19 | C20 | C21 | 0.8° | 0.3° |
| C18 | C19 | C20 | H20 | 179.2° | 180.0° |
| H18 | C18 | C19 | C20 | 179.5° | 180.0° |
| H18 | C18 | C19 | CL23 | 2.6° | 0.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.7° |
| C19 | C20 | C21 | CL22 | 177.2° | 179.7° |
| CL23 | C19 | C20 | C21 | 177.1° | 179.7° |
| CL23 | C19 | C20 | H20 | 2.9° | 0.0° |
| H20 | C20 | C21 | CL22 | 2.8° | 0.0° |
| C25 | C24 | H24 | H24A | 120.6° | 120.6° |
| C24 | C25 | O26 | H25 | 120.0° | 119.9° |
| C24 | C25 | O26 | H25A | 120.0° | 120.0° |
| C24 | C25 | H25 | H25A | 119.6° | 120.2° |
| C24 | C25 | O26 | C27 | 62.0° | 62.6° |
| H24 | C24 | C25 | O26 | 65.1° | 67.4° |
| H24 | C24 | C25 | H25 | 54.9° | 52.5° |
| H24 | C24 | C25 | H25A | 174.9° | 172.7° |
| H24A | C24 | C25 | O26 | 174.9° | 172.0° |
| H24A | C24 | C25 | H25 | 65.1° | 68.1° |
| H24A | C24 | C25 | H25A | 54.9° | 52.1° |
| O26 | C25 | H25 | H25A | 119.6° | 120.1° |
| C25 | O26 | C27 | C28 | 63.4° | 62.5° |
| C25 | O26 | C27 | H27 | 176.6° | 177.5° |
| C25 | O26 | C27 | H27A | 56.6° | 57.4° |
| H25 | C25 | O26 | C27 | 178.0° | 177.5° |
| H25A | C25 | O26 | C27 | 58.0° | 57.3° |
| O26 | C27 | C28 | H27 | 120.0° | 120.0° |
| O26 | C27 | C28 | H27A | 120.0° | 120.0° |
| O26 | C27 | H27 | H27A | 119.9° | 120.2° |
| O26 | C27 | C28 | H28 | 178.0° | 171.9° |
| O26 | C27 | C28 | H28A | 62.0° | 67.7° |
| C28 | C27 | H27 | H27A | 119.9° | 119.9° |
| C27 | C28 | H28 | H28A | 120.6° | 120.3° |
| H27 | C27 | C28 | H28 | 62.0° | 68.1° |
| H27 | C27 | C28 | H28A | 58.0° | 52.4° |
| H27A | C27 | C28 | H28 | 58.0° | 52.0° |
| H27A | C27 | C28 | H28A | 178.0° | 172.4° |
