73A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C8 | sing | 1.74Å | 1.74Å | |
| C7 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| N | C | sing | 1.38Å | 1.34Å | |
| C5 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.48Å | 1.48Å | |
| C | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| C | C3 | sing | 1.41Å | 1.42Å | Aromatic |
| N1 | C1 | sing | 1.32Å | 1.33Å | Aromatic |
| C4 | C3 | sing | 1.46Å | 1.44Å | Aromatic |
| C4 | C11 | doub | 1.40Å | 1.31Å | Aromatic |
| C3 | C2 | doub | 1.41Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.39Å | |
| C11 | N5 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| C2 | N2 | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | N5 | sing | 1.37Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.35Å | |
| N5 | C19 | sing | 1.47Å | 1.47Å | |
| O | C15 | doub | 1.22Å | 1.23Å | |
| C19 | C20 | sing | 1.53Å | 1.51Å | |
| C13 | C15 | sing | 1.47Å | 1.50Å | |
| C13 | C14 | sing | 1.43Å | 1.43Å | |
| C15 | N4 | sing | 1.35Å | 1.35Å | |
| C14 | N3 | trip | 1.14Å | 1.14Å | |
| C18 | C16 | sing | 1.53Å | 1.51Å | |
| N4 | C16 | sing | 1.46Å | 1.47Å | |
| C20 | O1 | sing | 1.43Å | 1.42Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C21 | O1 | sing | 1.43Å | 1.43Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| N4 | H8 | sing | 0.97Å | 1.00Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| N | H21 | sing | 0.97Å | 1.00Å | |
| N | H22 | sing | 0.97Å | 1.00Å | |
| C10 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C8 | C7 | 119.3° | 119.9° |
| CL | C8 | C9 | 119.3° | 119.8° |
| C8 | C7 | C6 | 119.2° | 120.1° |
| C7 | C8 | C9 | 121.3° | 120.3° |
| C8 | C7 | H1 | 120.4° | 120.0° |
| C7 | C6 | C5 | 120.7° | 119.9° |
| C6 | C7 | H1 | 120.4° | 120.0° |
| C7 | C6 | H6 | 119.6° | 120.0° |
| C8 | C9 | C10 | 119.2° | 120.1° |
| C8 | C9 | H7 | 120.4° | 120.0° |
| C6 | C5 | C10 | 118.8° | 119.7° |
| C6 | C5 | C4 | 120.2° | 120.1° |
| C5 | C6 | H6 | 119.6° | 120.1° |
| C9 | C10 | C5 | 120.7° | 119.9° |
| C10 | C9 | H7 | 120.4° | 119.9° |
| C9 | C10 | H23 | 119.6° | 120.1° |
| N | C | N1 | 118.0° | 120.8° |
| N | C | C3 | 123.3° | 120.9° |
| C | N | H21 | 109.5° | 120.1° |
| C | N | H22 | 109.5° | 120.0° |
| C10 | C5 | C4 | 120.7° | 120.2° |
| C5 | C10 | H23 | 119.6° | 120.1° |
| C5 | C4 | C3 | 125.2° | 126.9° |
| C5 | C4 | C11 | 127.6° | 126.9° |
| N1 | C | C3 | 118.7° | 118.3° |
| C | N1 | C1 | 118.4° | 121.0° |
| C | C3 | C4 | 137.8° | 134.6° |
| C | C3 | C2 | 116.1° | 118.7° |
| N1 | C1 | N2 | 128.8° | 122.7° |
| N1 | C1 | H2 | 115.6° | 118.6° |
| C3 | C4 | C11 | 107.1° | 106.2° |
| C4 | C3 | C2 | 106.1° | 106.7° |
| C4 | C11 | C12 | 131.3° | 125.7° |
| C4 | C11 | N5 | 112.0° | 108.6° |
| C3 | C2 | N2 | 125.9° | 118.3° |
| C3 | C2 | N5 | 108.4° | 108.2° |
| C12 | C11 | N5 | 116.6° | 125.7° |
| C11 | C12 | C13 | 125.9° | 119.9° |
| C11 | C12 | H9 | 117.0° | 120.0° |
| C11 | N5 | C2 | 106.4° | 110.3° |
| C11 | N5 | C19 | 127.0° | 124.9° |
| C1 | N2 | C2 | 112.1° | 120.9° |
| N2 | C1 | H2 | 115.6° | 118.6° |
| N2 | C2 | N5 | 125.7° | 133.5° |
| C2 | N5 | C19 | 126.4° | 124.9° |
| C12 | C13 | C15 | 118.2° | 120.0° |
| C12 | C13 | C14 | 124.0° | 120.1° |
| C13 | C12 | H9 | 117.1° | 120.1° |
| N5 | C19 | C20 | 114.2° | 109.5° |
| N5 | C19 | H14 | 108.3° | 109.4° |
| N5 | C19 | H15 | 108.3° | 109.4° |
| O | C15 | C13 | 120.2° | 120.0° |
| O | C15 | N4 | 123.4° | 120.0° |
| C19 | C20 | O1 | 108.2° | 109.5° |
| C20 | C19 | H14 | 108.3° | 109.5° |
| C20 | C19 | H15 | 108.3° | 109.5° |
| C19 | C20 | H16 | 109.8° | 109.5° |
| C19 | C20 | H17 | 109.8° | 109.5° |
| C15 | C13 | C14 | 117.8° | 120.0° |
| C13 | C15 | N4 | 116.3° | 120.0° |
| C13 | C14 | N3 | 177.9° | 179.9° |
| C15 | N4 | C16 | 123.2° | 120.0° |
| C15 | N4 | H8 | 118.4° | 120.0° |
| C18 | C16 | N4 | 110.1° | 109.5° |
| C18 | C16 | C17 | 111.8° | 109.5° |
| C18 | C16 | H10 | 108.1° | 109.5° |
| C16 | C18 | H11 | 109.5° | 109.4° |
| C16 | C18 | H12 | 109.5° | 109.5° |
| C16 | C18 | H13 | 109.5° | 109.5° |
| N4 | C16 | C17 | 110.2° | 109.5° |
| C16 | N4 | H8 | 118.4° | 120.0° |
| N4 | C16 | H10 | 108.6° | 109.4° |
| C20 | O1 | C21 | 114.7° | 114.0° |
| O1 | C20 | H16 | 109.8° | 109.4° |
| O1 | C20 | H17 | 109.8° | 109.5° |
| C16 | C17 | H3 | 109.5° | 109.5° |
| C16 | C17 | H4 | 109.5° | 109.5° |
| C16 | C17 | H5 | 109.5° | 109.5° |
| C17 | C16 | H10 | 108.0° | 109.4° |
| O1 | C21 | H18 | 109.5° | 109.5° |
| O1 | C21 | H19 | 109.5° | 109.5° |
| O1 | C21 | H20 | 109.5° | 109.4° |
| H3 | C17 | H4 | 109.5° | 109.5° |
| H3 | C17 | H5 | 109.5° | 109.4° |
| H4 | C17 | H5 | 109.5° | 109.4° |
| H11 | C18 | H12 | 109.5° | 109.5° |
| H11 | C18 | H13 | 109.4° | 109.5° |
| H12 | C18 | H13 | 109.5° | 109.5° |
| H14 | C19 | H15 | 109.4° | 109.5° |
| H16 | C20 | H17 | 109.5° | 109.5° |
| H18 | C21 | H19 | 109.4° | 109.5° |
| H18 | C21 | H20 | 109.5° | 109.4° |
| H19 | C21 | H20 | 109.5° | 109.5° |
| H21 | N | H22 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C8 | C7 | C9 | 177.2° | 179.7° |
| CL | C8 | C7 | C6 | 175.5° | 179.8° |
| CL | C8 | C9 | C10 | 176.3° | 179.7° |
| CL | C8 | C7 | H1 | 4.5° | 0.3° |
| CL | C8 | C9 | H7 | 3.7° | 0.3° |
| C8 | C7 | C6 | H1 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 2.0° | 0.1° |
| C7 | C8 | C9 | C10 | 0.9° | 0.0° |
| C8 | C7 | C6 | H6 | 178.0° | 180.0° |
| C7 | C8 | C9 | H7 | 179.1° | 180.0° |
| C6 | C7 | C8 | C9 | 1.7° | 0.1° |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| C7 | C6 | C5 | C10 | 1.6° | 0.0° |
| C7 | C6 | C5 | C4 | 172.0° | 180.0° |
| C8 | C9 | C10 | H7 | 180.0° | 180.0° |
| C8 | C9 | C10 | C5 | 0.4° | 0.0° |
| C9 | C8 | C7 | H1 | 178.3° | 180.0° |
| C8 | C9 | C10 | H23 | 179.6° | 180.0° |
| C6 | C5 | C10 | C9 | 0.8° | 0.0° |
| C6 | C5 | C10 | C4 | 173.5° | 180.0° |
| C6 | C5 | C4 | C3 | 75.9° | 114.2° |
| C6 | C5 | C4 | C11 | 98.4° | 65.9° |
| C5 | C6 | C7 | H1 | 178.0° | 180.0° |
| C6 | C5 | C10 | H23 | 179.3° | 180.0° |
| C9 | C10 | C5 | H23 | 180.0° | 179.9° |
| C9 | C10 | C5 | C4 | 172.8° | 180.0° |
| N | C | N1 | C3 | 178.8° | 179.1° |
| N | C | N1 | C1 | 178.3° | 180.0° |
| N | C | C3 | C4 | 0.4° | 0.3° |
| N | C | C3 | C2 | 178.4° | 179.7° |
| C | N | H21 | H22 | 120.0° | 179.9° |
| C10 | C5 | C4 | C3 | 97.6° | 65.8° |
| C10 | C5 | C4 | C11 | 88.2° | 114.1° |
| C10 | C5 | C6 | H6 | 178.4° | 180.0° |
| C5 | C10 | C9 | H7 | 179.6° | 180.0° |
| C5 | C4 | C3 | C | 4.7° | 0.1° |
| C5 | C4 | C3 | C11 | 175.2° | 179.9° |
| C5 | C4 | C3 | C2 | 174.2° | 179.9° |
| C5 | C4 | C11 | C12 | 9.8° | 0.1° |
| C5 | C4 | C11 | N5 | 173.0° | 179.7° |
| C4 | C5 | C6 | H6 | 8.0° | 0.0° |
| C4 | C5 | C10 | H23 | 7.2° | 0.0° |
| N1 | C | C3 | C4 | 179.1° | 179.4° |
| N1 | C | C3 | C2 | 0.3° | 0.6° |
| C | N1 | C1 | N2 | 0.8° | 0.7° |
| C | N1 | C1 | H2 | 179.2° | 180.0° |
| N1 | C | N | H21 | 0.0° | 0.1° |
| N1 | C | N | H22 | 120.0° | 180.0° |
| C3 | C | N1 | C1 | 0.5° | 0.9° |
| C | C3 | C4 | C2 | 178.9° | 180.0° |
| C | C3 | C4 | C11 | 179.9° | 180.0° |
| C | C3 | C2 | N2 | 0.3° | 0.0° |
| C | C3 | C2 | N5 | 178.8° | 179.8° |
| C3 | C | N | H21 | 178.7° | 179.0° |
| C3 | C | N | H22 | 58.7° | 0.9° |
| N1 | C1 | N2 | H2 | 180.0° | 179.3° |
| N1 | C1 | N2 | C2 | 0.8° | 0.0° |
| C3 | C4 | C11 | C12 | 175.1° | 180.0° |
| C3 | C4 | C11 | N5 | 2.0° | 0.2° |
| C4 | C3 | C2 | N2 | 179.4° | 180.0° |
| C4 | C3 | C2 | N5 | 0.4° | 0.2° |
| C11 | C4 | C3 | C2 | 1.0° | 0.0° |
| C4 | C11 | C12 | N5 | 177.1° | 179.8° |
| C4 | C11 | N5 | C2 | 2.3° | 0.3° |
| C4 | C11 | C12 | C13 | 90.1° | 59.1° |
| C4 | C11 | N5 | C19 | 172.1° | 179.7° |
| C4 | C11 | C12 | H9 | 89.9° | 120.9° |
| C3 | C2 | N5 | C11 | 1.5° | 0.3° |
| C3 | C2 | N2 | C1 | 0.5° | 0.3° |
| C3 | C2 | N2 | N5 | 178.9° | 179.7° |
| C3 | C2 | N5 | C19 | 172.9° | 179.7° |
| C12 | C11 | N5 | C2 | 175.4° | 179.8° |
| C11 | C12 | C13 | H9 | 180.0° | 180.0° |
| C12 | C11 | N5 | C19 | 10.2° | 0.1° |
| C11 | C12 | C13 | C15 | 178.7° | 173.8° |
| C11 | C12 | C13 | C14 | 0.7° | 6.2° |
| C11 | N5 | C2 | N2 | 179.4° | 179.9° |
| C11 | N5 | C2 | C19 | 174.5° | 180.0° |
| N5 | C11 | C12 | C13 | 87.0° | 120.7° |
| C11 | N5 | C19 | C20 | 126.1° | 89.9° |
| N5 | C11 | C12 | H9 | 93.0° | 59.3° |
| C11 | N5 | C19 | H14 | 5.3° | 30.1° |
| C11 | N5 | C19 | H15 | 113.2° | 150.1° |
| C1 | N2 | C2 | N5 | 178.5° | 180.0° |
| N2 | C2 | N5 | C19 | 6.1° | 0.1° |
| C2 | N2 | C1 | H2 | 179.2° | 179.4° |
| C2 | N5 | C19 | C20 | 60.6° | 90.0° |
| C2 | N5 | C19 | H14 | 178.7° | 149.9° |
| C2 | N5 | C19 | H15 | 60.1° | 30.0° |
| C12 | C13 | C15 | O | 65.8° | 0.0° |
| C12 | C13 | C15 | C14 | 178.1° | 180.0° |
| C12 | C13 | C15 | N4 | 114.2° | 180.0° |
| C12 | C13 | C14 | N3 | 165.7° | 61.7° |
| N5 | C19 | C20 | H14 | 120.7° | 120.0° |
| N5 | C19 | C20 | H15 | 120.7° | 120.0° |
| N5 | C19 | C20 | O1 | 164.0° | 180.0° |
| N5 | C19 | H14 | H15 | 117.8° | 120.0° |
| N5 | C19 | C20 | H16 | 76.2° | 60.0° |
| N5 | C19 | C20 | H17 | 44.2° | 60.0° |
| O | C15 | C13 | N4 | 180.0° | 180.0° |
| O | C15 | C13 | C14 | 116.0° | 180.0° |
| O | C15 | N4 | C16 | 142.6° | 0.1° |
| O | C15 | N4 | H8 | 37.4° | 180.0° |
| C19 | C20 | O1 | H16 | 119.8° | 120.0° |
| C19 | C20 | O1 | H17 | 119.8° | 120.0° |
| C19 | C20 | O1 | C21 | 81.6° | 180.0° |
| C20 | C19 | H14 | H15 | 117.9° | 120.0° |
| C19 | C20 | H16 | H17 | 120.6° | 120.1° |
| C15 | C13 | C14 | N3 | 12.3° | 118.4° |
| C13 | C15 | N4 | C16 | 37.4° | 180.0° |
| C13 | C15 | N4 | H8 | 142.6° | 0.1° |
| C15 | C13 | C12 | H9 | 1.3° | 6.1° |
| C14 | C13 | C15 | N4 | 63.9° | 0.0° |
| C14 | C13 | C12 | H9 | 179.3° | 173.8° |
| C15 | N4 | C16 | C18 | 76.2° | 155.0° |
| C15 | N4 | C16 | H8 | 180.0° | 179.9° |
| C15 | N4 | C16 | C17 | 160.1° | 84.9° |
| C15 | N4 | C16 | H10 | 41.9° | 35.0° |
| C18 | C16 | N4 | C17 | 123.7° | 120.1° |
| C18 | C16 | N4 | H10 | 118.1° | 120.0° |
| C18 | C16 | C17 | H10 | 118.8° | 120.0° |
| C18 | C16 | C17 | H3 | 180.0° | 60.0° |
| C18 | C16 | C17 | H4 | 60.0° | 179.9° |
| C18 | C16 | C17 | H5 | 60.0° | 60.0° |
| C18 | C16 | N4 | H8 | 103.8° | 25.1° |
| C16 | C18 | H11 | H12 | 120.0° | 120.0° |
| C16 | C18 | H11 | H13 | 120.0° | 119.9° |
| C16 | C18 | H12 | H13 | 120.0° | 120.0° |
| N4 | C16 | C17 | H10 | 118.5° | 120.0° |
| N4 | C16 | C17 | H3 | 57.3° | 60.0° |
| N4 | C16 | C17 | H4 | 62.7° | 60.0° |
| N4 | C16 | C17 | H5 | 177.3° | 180.0° |
| N4 | C16 | C18 | H11 | 180.0° | 60.0° |
| N4 | C16 | C18 | H12 | 60.0° | 180.0° |
| N4 | C16 | C18 | H13 | 60.0° | 59.9° |
| O1 | C20 | C19 | H14 | 43.3° | 60.0° |
| O1 | C20 | C19 | H15 | 75.3° | 60.0° |
| O1 | C20 | H16 | H17 | 120.6° | 120.0° |
| C20 | O1 | C21 | H18 | 180.0° | 180.0° |
| C20 | O1 | C21 | H19 | 60.0° | 60.0° |
| C20 | O1 | C21 | H20 | 60.0° | 60.1° |
| C16 | C17 | H3 | H4 | 120.0° | 120.1° |
| C16 | C17 | H3 | H5 | 120.0° | 120.0° |
| C16 | C17 | H4 | H5 | 120.0° | 120.0° |
| C17 | C16 | N4 | H8 | 19.9° | 95.0° |
| C17 | C16 | C18 | H11 | 57.3° | 60.1° |
| C17 | C16 | C18 | H12 | 62.8° | 60.0° |
| C17 | C16 | C18 | H13 | 177.2° | 180.0° |
| C21 | O1 | C20 | H16 | 38.2° | 60.0° |
| C21 | O1 | C20 | H17 | 158.6° | 60.0° |
| O1 | C21 | H18 | H19 | 120.0° | 120.1° |
| O1 | C21 | H18 | H20 | 120.0° | 119.9° |
| O1 | C21 | H19 | H20 | 120.0° | 120.0° |
| H1 | C7 | C6 | H6 | 2.1° | 0.0° |
| H3 | C17 | H4 | H5 | 120.0° | 119.9° |
| H3 | C17 | C16 | H10 | 61.2° | 180.0° |
| H4 | C17 | C16 | H10 | 178.8° | 60.0° |
| H5 | C17 | C16 | H10 | 58.8° | 60.0° |
| H7 | C9 | C10 | H23 | 0.4° | 0.0° |
| H8 | N4 | C16 | H10 | 138.1° | 145.1° |
| H10 | C16 | C18 | H11 | 61.5° | 180.0° |
| H10 | C16 | C18 | H12 | 178.5° | 60.0° |
| H10 | C16 | C18 | H13 | 58.5° | 60.0° |
| H11 | C18 | H12 | H13 | 120.0° | 120.0° |
| H14 | C19 | C20 | H16 | 163.1° | 60.0° |
| H14 | C19 | C20 | H17 | 76.5° | 180.0° |
| H15 | C19 | C20 | H16 | 44.5° | 180.0° |
| H15 | C19 | C20 | H17 | 164.9° | 60.0° |
| H18 | C21 | H19 | H20 | 120.0° | 120.0° |
