65X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C1 | sing | 1.74Å | 1.74Å | |
| C1 | C6 | doub | 1.36Å | 1.36Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | C3 | doub | 1.36Å | 1.36Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.41Å | 1.41Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.42Å | Aromatic |
| C5 | C10 | sing | 1.42Å | 1.43Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.48Å | 1.49Å | |
| C4 | N7 | sing | 1.34Å | 1.37Å | Aromatic |
| C10 | C9 | doub | 1.40Å | 1.38Å | Aromatic |
| N7 | C8 | doub | 1.32Å | 1.31Å | Aromatic |
| C9 | C8 | sing | 1.41Å | 1.41Å | Aromatic |
| C9 | C17 | sing | 1.48Å | 1.44Å | |
| C8 | N18 | sing | 1.38Å | 1.35Å | |
| C17 | N25 | sing | 1.36Å | 1.34Å | Aromatic |
| C17 | N28 | doub | 1.32Å | 1.32Å | Aromatic |
| N25 | N26 | sing | 1.41Å | 1.35Å | Aromatic |
| N28 | N27 | sing | 1.28Å | 1.36Å | Aromatic |
| N26 | N27 | doub | 1.29Å | 1.29Å | Aromatic |
| N18 | C24 | sing | 1.47Å | 1.46Å | |
| N18 | C20 | sing | 1.47Å | 1.46Å | |
| C24 | C23 | sing | 1.53Å | 1.50Å | |
| C23 | C22 | sing | 1.53Å | 1.51Å | |
| C20 | C21 | sing | 1.53Å | 1.51Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C16 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C22 | H9 | sing | 1.09Å | 1.10Å | |
| C23 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H15 | sing | 1.08Å | 1.08Å | |
| C6 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| N25 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C1 | C6 | 119.0° | 119.6° |
| CL | C1 | C2 | 118.8° | 119.6° |
| C6 | C1 | C2 | 122.2° | 120.7° |
| C1 | C6 | C5 | 119.6° | 119.7° |
| C1 | C6 | H16 | 120.2° | 120.1° |
| C1 | C2 | C3 | 119.7° | 121.0° |
| C1 | C2 | H14 | 120.2° | 119.5° |
| C14 | C15 | C16 | 120.2° | 120.1° |
| C15 | C14 | C13 | 119.8° | 120.3° |
| C14 | C15 | H2 | 119.9° | 120.0° |
| C15 | C14 | H18 | 120.1° | 119.8° |
| C15 | C16 | C11 | 120.7° | 119.9° |
| C16 | C15 | H2 | 119.9° | 119.9° |
| C15 | C16 | H3 | 119.7° | 120.1° |
| C6 | C5 | C4 | 118.9° | 119.7° |
| C6 | C5 | C10 | 123.1° | 121.1° |
| C5 | C6 | H16 | 120.2° | 120.2° |
| C2 | C3 | C4 | 120.8° | 119.8° |
| C3 | C2 | H14 | 120.1° | 119.5° |
| C2 | C3 | H15 | 119.6° | 120.0° |
| C14 | C13 | C12 | 120.2° | 120.1° |
| C14 | C13 | H1 | 119.9° | 119.9° |
| C13 | C14 | H18 | 120.1° | 119.9° |
| C16 | C11 | C12 | 118.3° | 119.7° |
| C16 | C11 | C10 | 121.0° | 120.2° |
| C11 | C16 | H3 | 119.6° | 120.1° |
| C13 | C12 | C11 | 120.7° | 119.8° |
| C12 | C13 | H1 | 119.9° | 119.9° |
| C13 | C12 | H17 | 119.7° | 120.0° |
| C3 | C4 | C5 | 118.8° | 119.1° |
| C3 | C4 | N7 | 118.3° | 120.6° |
| C4 | C3 | H15 | 119.6° | 120.1° |
| C4 | C5 | C10 | 118.0° | 119.2° |
| C5 | C4 | N7 | 122.9° | 120.3° |
| C5 | C10 | C11 | 120.3° | 121.1° |
| C5 | C10 | C9 | 118.0° | 117.9° |
| C12 | C11 | C10 | 120.7° | 120.1° |
| C11 | C12 | H17 | 119.6° | 120.1° |
| C11 | C10 | C9 | 121.7° | 121.1° |
| C4 | N7 | C8 | 116.9° | 121.9° |
| C10 | C9 | C8 | 118.9° | 119.3° |
| C10 | C9 | C17 | 121.0° | 120.4° |
| N7 | C8 | C9 | 125.1° | 121.5° |
| N7 | C8 | N18 | 117.0° | 119.3° |
| C8 | C9 | C17 | 120.1° | 120.4° |
| C9 | C8 | N18 | 117.9° | 119.3° |
| C9 | C17 | N25 | 124.6° | 126.5° |
| C9 | C17 | N28 | 127.4° | 126.6° |
| C8 | N18 | C24 | 122.0° | 111.0° |
| C8 | N18 | C20 | 120.3° | 111.0° |
| N25 | C17 | N28 | 108.0° | 106.9° |
| C17 | N25 | N26 | 108.9° | 105.1° |
| C17 | N25 | H19 | 125.6° | 127.5° |
| C17 | N28 | N27 | 106.1° | 110.5° |
| N25 | N26 | N27 | 106.3° | 106.9° |
| N26 | N25 | H19 | 125.5° | 127.5° |
| N28 | N27 | N26 | 110.7° | 110.6° |
| C24 | N18 | C20 | 112.2° | 111.2° |
| N18 | C24 | C23 | 110.4° | 109.5° |
| N18 | C24 | H12 | 109.2° | 109.5° |
| N18 | C24 | H13 | 109.2° | 109.4° |
| N18 | C20 | C21 | 110.4° | 109.5° |
| N18 | C20 | H4 | 109.3° | 109.5° |
| N18 | C20 | H5 | 109.2° | 109.5° |
| C24 | C23 | C22 | 110.8° | 109.3° |
| C24 | C23 | H10 | 109.1° | 109.5° |
| C24 | C23 | H11 | 109.2° | 109.6° |
| C23 | C24 | H12 | 109.2° | 109.5° |
| C23 | C24 | H13 | 109.2° | 109.5° |
| C23 | C22 | C21 | 111.1° | 109.2° |
| C23 | C22 | H8 | 109.1° | 109.5° |
| C23 | C22 | H9 | 109.1° | 109.6° |
| C22 | C23 | H10 | 109.1° | 109.5° |
| C22 | C23 | H11 | 109.1° | 109.5° |
| C20 | C21 | C22 | 110.8° | 109.3° |
| C21 | C20 | H4 | 109.2° | 109.5° |
| C21 | C20 | H5 | 109.2° | 109.4° |
| C20 | C21 | H6 | 109.1° | 109.5° |
| C20 | C21 | H7 | 109.1° | 109.5° |
| C22 | C21 | H6 | 109.1° | 109.5° |
| C22 | C21 | H7 | 109.1° | 109.5° |
| C21 | C22 | H8 | 109.1° | 109.5° |
| C21 | C22 | H9 | 109.1° | 109.6° |
| H4 | C20 | H5 | 109.5° | 109.5° |
| H6 | C21 | H7 | 109.5° | 109.5° |
| H8 | C22 | H9 | 109.5° | 109.5° |
| H10 | C23 | H11 | 109.5° | 109.5° |
| H12 | C24 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C1 | C6 | C2 | 179.9° | 180.0° |
| CL | C1 | C6 | C5 | 179.7° | 180.0° |
| CL | C1 | C2 | C3 | 179.7° | 180.0° |
| CL | C1 | C2 | H14 | 0.3° | 0.0° |
| CL | C1 | C6 | H16 | 0.3° | 0.0° |
| C1 | C6 | C5 | H16 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.0° |
| C1 | C6 | C5 | C4 | 0.3° | 0.0° |
| C1 | C6 | C5 | C10 | 179.9° | 180.0° |
| C6 | C1 | C2 | H14 | 179.8° | 180.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.0° |
| C1 | C2 | C3 | H14 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.1° |
| C1 | C2 | C3 | H15 | 179.7° | 180.0° |
| C2 | C1 | C6 | H16 | 179.8° | 180.0° |
| C14 | C15 | C16 | H2 | 180.0° | 179.3° |
| C15 | C14 | C13 | H18 | 180.0° | 179.2° |
| C14 | C15 | C16 | C11 | 0.2° | 0.5° |
| C15 | C14 | C13 | C12 | 0.1° | 0.5° |
| C15 | C14 | C13 | H1 | 179.9° | 179.5° |
| C14 | C15 | C16 | H3 | 179.8° | 179.4° |
| C16 | C15 | C14 | C13 | 0.0° | 0.7° |
| C15 | C16 | C11 | H3 | 180.0° | 179.9° |
| C15 | C16 | C11 | C12 | 0.5° | 0.0° |
| C15 | C16 | C11 | C10 | 179.6° | 179.7° |
| C16 | C15 | C14 | H18 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.4° | 0.0° |
| C6 | C5 | C4 | C10 | 179.8° | 180.0° |
| C6 | C5 | C10 | C11 | 0.1° | 0.2° |
| C6 | C5 | C4 | N7 | 180.0° | 180.0° |
| C6 | C5 | C10 | C9 | 179.5° | 180.0° |
| C2 | C3 | C4 | H15 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.1° |
| C2 | C3 | C4 | N7 | 180.0° | 180.0° |
| C14 | C13 | C12 | H1 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.5° | 0.0° |
| C13 | C14 | C15 | H2 | 180.0° | 180.0° |
| C14 | C13 | C12 | H17 | 179.5° | 179.9° |
| C16 | C11 | C12 | C13 | 0.7° | 0.3° |
| C16 | C11 | C10 | C5 | 88.7° | 115.5° |
| C16 | C11 | C12 | C10 | 179.1° | 179.7° |
| C16 | C11 | C10 | C9 | 91.9° | 64.6° |
| C11 | C16 | C15 | H2 | 179.8° | 179.7° |
| C16 | C11 | C12 | H17 | 179.3° | 179.7° |
| C13 | C12 | C11 | H17 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 179.8° | 180.0° |
| C12 | C13 | C14 | H18 | 179.8° | 179.7° |
| C3 | C4 | C5 | N7 | 179.6° | 179.9° |
| C3 | C4 | C5 | C10 | 179.7° | 180.0° |
| C3 | C4 | N7 | C8 | 180.0° | 179.7° |
| C4 | C3 | C2 | H14 | 179.7° | 180.0° |
| C4 | C5 | C10 | C11 | 179.7° | 179.7° |
| C4 | C5 | C10 | C9 | 0.3° | 0.1° |
| C5 | C4 | N7 | C8 | 0.4° | 0.2° |
| C5 | C4 | C3 | H15 | 179.6° | 180.0° |
| C4 | C5 | C6 | H16 | 179.7° | 180.0° |
| C5 | C10 | C11 | C12 | 92.2° | 64.8° |
| C5 | C10 | C11 | C9 | 179.4° | 179.8° |
| C10 | C5 | C4 | N7 | 0.1° | 0.1° |
| C5 | C10 | C9 | C8 | 0.6° | 0.2° |
| C5 | C10 | C9 | C17 | 179.5° | 179.8° |
| C10 | C5 | C6 | H16 | 0.1° | 0.0° |
| C12 | C11 | C10 | C9 | 87.2° | 115.0° |
| C11 | C12 | C13 | H1 | 179.5° | 180.0° |
| C12 | C11 | C16 | H3 | 179.5° | 180.0° |
| C11 | C10 | C9 | C8 | 180.0° | 180.0° |
| C11 | C10 | C9 | C17 | 1.1° | 0.0° |
| C10 | C11 | C16 | H3 | 0.3° | 0.3° |
| C10 | C11 | C12 | H17 | 0.2° | 0.0° |
| C4 | N7 | C8 | C9 | 0.1° | 0.5° |
| C4 | N7 | C8 | N18 | 179.5° | 180.0° |
| N7 | C4 | C3 | H15 | 0.0° | 0.0° |
| C10 | C9 | C8 | N7 | 0.3° | 0.5° |
| C10 | C9 | C8 | C17 | 178.9° | 179.9° |
| C10 | C9 | C8 | N18 | 180.0° | 180.0° |
| C10 | C9 | C17 | N25 | 107.2° | 173.8° |
| C10 | C9 | C17 | N28 | 74.1° | 6.5° |
| N7 | C8 | C9 | N18 | 179.6° | 179.5° |
| N7 | C8 | C9 | C17 | 179.3° | 179.5° |
| N7 | C8 | N18 | C24 | 57.0° | 60.3° |
| N7 | C8 | N18 | C20 | 94.9° | 63.8° |
| C8 | C9 | C17 | N25 | 71.7° | 6.2° |
| C8 | C9 | C17 | N28 | 107.0° | 173.5° |
| C9 | C8 | N18 | C24 | 123.4° | 120.1° |
| C9 | C8 | N18 | C20 | 84.8° | 115.7° |
| C17 | C9 | C8 | N18 | 1.1° | 0.1° |
| C9 | C17 | N25 | N28 | 178.9° | 179.7° |
| C9 | C17 | N25 | N26 | 179.3° | 179.8° |
| C9 | C17 | N28 | N27 | 179.4° | 179.7° |
| C9 | C17 | N25 | H19 | 0.7° | 0.3° |
| C8 | N18 | C24 | C20 | 153.9° | 124.1° |
| C8 | N18 | C24 | C23 | 146.6° | 174.2° |
| C8 | N18 | C20 | C21 | 146.4° | 174.2° |
| C8 | N18 | C20 | H4 | 93.4° | 54.1° |
| C8 | N18 | C20 | H5 | 26.3° | 65.9° |
| C8 | N18 | C24 | H12 | 26.5° | 65.8° |
| C8 | N18 | C24 | H13 | 93.3° | 54.2° |
| C17 | N25 | N26 | H19 | 180.0° | 180.0° |
| N25 | C17 | N28 | N27 | 0.5° | 0.0° |
| C17 | N25 | N26 | N27 | 0.0° | 0.0° |
| N28 | C17 | N25 | N26 | 0.4° | 0.0° |
| C17 | N28 | N27 | N26 | 0.5° | 0.1° |
| N28 | C17 | N25 | H19 | 179.6° | 180.0° |
| N25 | N26 | N27 | N28 | 0.3° | 0.1° |
| N27 | N26 | N25 | H19 | 179.9° | 180.0° |
| N18 | C24 | C23 | H12 | 120.1° | 120.0° |
| N18 | C24 | C23 | H13 | 120.1° | 120.0° |
| N18 | C24 | C23 | C22 | 56.0° | 59.2° |
| C24 | N18 | C20 | C21 | 59.2° | 61.7° |
| C24 | N18 | C20 | H4 | 61.0° | 178.2° |
| C24 | N18 | C20 | H5 | 179.3° | 58.2° |
| N18 | C24 | C23 | H10 | 64.2° | 179.1° |
| N18 | C24 | C23 | H11 | 176.2° | 60.7° |
| N18 | C24 | H12 | H13 | 119.6° | 119.9° |
| C20 | N18 | C24 | C23 | 59.5° | 61.8° |
| N18 | C20 | C21 | H4 | 120.2° | 120.0° |
| N18 | C20 | C21 | H5 | 120.1° | 120.0° |
| N18 | C20 | C21 | C22 | 55.3° | 59.2° |
| N18 | C20 | H4 | H5 | 119.6° | 120.0° |
| N18 | C20 | C21 | H6 | 175.5° | 179.1° |
| N18 | C20 | C21 | H7 | 64.9° | 60.8° |
| C20 | N18 | C24 | H12 | 179.6° | 58.3° |
| C20 | N18 | C24 | H13 | 60.7° | 178.2° |
| C24 | C23 | C22 | H10 | 120.2° | 119.9° |
| C24 | C23 | C22 | H11 | 120.2° | 120.0° |
| C24 | C23 | C22 | C21 | 53.5° | 57.7° |
| C24 | C23 | C22 | H8 | 173.7° | 62.2° |
| C24 | C23 | C22 | H9 | 66.8° | 177.6° |
| C24 | C23 | H10 | H11 | 119.4° | 120.2° |
| C23 | C24 | H12 | H13 | 119.6° | 120.0° |
| C23 | C22 | C21 | C20 | 53.2° | 57.6° |
| C23 | C22 | C21 | H8 | 120.3° | 119.9° |
| C23 | C22 | C21 | H9 | 120.3° | 120.0° |
| C23 | C22 | C21 | H6 | 173.4° | 177.6° |
| C23 | C22 | C21 | H7 | 67.0° | 62.3° |
| C23 | C22 | H8 | H9 | 119.3° | 120.2° |
| C22 | C23 | H10 | H11 | 119.4° | 120.1° |
| C22 | C23 | C24 | H12 | 176.1° | 60.8° |
| C22 | C23 | C24 | H13 | 64.2° | 179.2° |
| C20 | C21 | C22 | H6 | 120.2° | 119.9° |
| C20 | C21 | C22 | H7 | 120.2° | 119.9° |
| C21 | C20 | H4 | H5 | 119.5° | 119.9° |
| C20 | C21 | H6 | H7 | 119.4° | 120.0° |
| C20 | C21 | C22 | H8 | 173.4° | 62.2° |
| C20 | C21 | C22 | H9 | 67.1° | 177.6° |
| C22 | C21 | C20 | H4 | 64.8° | 179.2° |
| C22 | C21 | C20 | H5 | 175.5° | 60.8° |
| C22 | C21 | H6 | H7 | 119.4° | 120.1° |
| C21 | C22 | H8 | H9 | 119.2° | 120.2° |
| C21 | C22 | C23 | H10 | 66.7° | 177.6° |
| C21 | C22 | C23 | H11 | 173.7° | 62.4° |
| H1 | C13 | C12 | H17 | 0.5° | 0.0° |
| H1 | C13 | C14 | H18 | 0.2° | 0.2° |
| H2 | C15 | C16 | H3 | 0.2° | 0.2° |
| H2 | C15 | C14 | H18 | 0.0° | 0.8° |
| H4 | C20 | C21 | H6 | 55.4° | 60.8° |
| H4 | C20 | C21 | H7 | 175.0° | 59.2° |
| H5 | C20 | C21 | H6 | 64.3° | 59.1° |
| H5 | C20 | C21 | H7 | 55.3° | 179.2° |
| H6 | C21 | C22 | H8 | 66.4° | 57.7° |
| H6 | C21 | C22 | H9 | 53.1° | 62.4° |
| H7 | C21 | C22 | H8 | 53.2° | 177.8° |
| H7 | C21 | C22 | H9 | 172.7° | 57.7° |
| H8 | C22 | C23 | H10 | 53.5° | 57.7° |
| H8 | C22 | C23 | H11 | 66.1° | 177.8° |
| H9 | C22 | C23 | H10 | 173.0° | 62.4° |
| H9 | C22 | C23 | H11 | 53.4° | 57.6° |
| H10 | C23 | C24 | H12 | 55.9° | 59.1° |
| H10 | C23 | C24 | H13 | 175.6° | 60.9° |
| H11 | C23 | C24 | H12 | 63.7° | 179.2° |
| H11 | C23 | C24 | H13 | 56.0° | 59.2° |
| H14 | C2 | C3 | H15 | 0.3° | 0.0° |
