755
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C13 | sing | 1.74Å | 1.72Å | |
| C8 | C5 | sing | 1.53Å | 1.54Å | |
| C7 | C5 | sing | 1.53Å | 1.54Å | |
| C6 | C5 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.55Å | |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | O | doub | 1.21Å | 1.23Å | |
| C4 | N | sing | 1.35Å | 1.39Å | |
| C15 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C16 | sing | 1.41Å | 1.40Å | Aromatic |
| C11 | N1 | sing | 1.39Å | 1.40Å | |
| N | C3 | sing | 1.46Å | 1.45Å | |
| C16 | C17 | sing | 1.47Å | 1.48Å | |
| C10 | N1 | sing | 1.46Å | 1.43Å | |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| C3 | C9 | sing | 1.55Å | 1.54Å | |
| C3 | C2 | sing | 1.54Å | 1.53Å | |
| C17 | O2 | doub | 1.21Å | 1.29Å | |
| C17 | O1 | sing | 1.35Å | 1.29Å | |
| C9 | C | sing | 1.55Å | 1.53Å | |
| C2 | C1 | sing | 1.54Å | 1.53Å | |
| C | C1 | sing | 1.55Å | 1.52Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| C | H21 | sing | 1.09Å | 1.10Å | |
| N | H22 | sing | 0.97Å | 1.00Å | |
| C8 | H23 | sing | 1.09Å | 1.10Å | |
| C8 | H24 | sing | 1.09Å | 1.10Å | |
| C8 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C13 | C14 | 120.2° | 119.8° |
| CL | C13 | C12 | 119.9° | 119.8° |
| C8 | C5 | C7 | 107.5° | 109.5° |
| C8 | C5 | C6 | 109.0° | 109.4° |
| C8 | C5 | C4 | 111.1° | 109.5° |
| C5 | C8 | H23 | 109.5° | 109.4° |
| C5 | C8 | H24 | 109.5° | 109.5° |
| C5 | C8 | H25 | 109.5° | 109.4° |
| C7 | C5 | C6 | 108.3° | 109.5° |
| C7 | C5 | C4 | 109.9° | 109.5° |
| C5 | C7 | H2 | 109.5° | 109.5° |
| C5 | C7 | H3 | 109.4° | 109.5° |
| C5 | C7 | H4 | 109.5° | 109.5° |
| C6 | C5 | C4 | 110.8° | 109.5° |
| C5 | C6 | H5 | 109.5° | 109.4° |
| C5 | C6 | H6 | 109.5° | 109.5° |
| C5 | C6 | H7 | 109.5° | 109.4° |
| C14 | C13 | C12 | 119.9° | 120.4° |
| C13 | C14 | C15 | 119.6° | 120.4° |
| C13 | C14 | H14 | 120.2° | 119.8° |
| C13 | C12 | C11 | 120.7° | 120.1° |
| C13 | C12 | H15 | 119.7° | 119.9° |
| C5 | C4 | O | 122.1° | 120.0° |
| C5 | C4 | N | 114.9° | 120.0° |
| C14 | C15 | C16 | 120.7° | 119.9° |
| C15 | C14 | H14 | 120.2° | 119.8° |
| C14 | C15 | H16 | 119.7° | 120.0° |
| C12 | C11 | C16 | 119.4° | 119.6° |
| C12 | C11 | N1 | 118.8° | 120.2° |
| C11 | C12 | H15 | 119.6° | 120.0° |
| O | C4 | N | 123.0° | 120.0° |
| C4 | N | C3 | 124.0° | 120.0° |
| C4 | N | H22 | 118.0° | 120.0° |
| C15 | C16 | C11 | 119.7° | 119.6° |
| C15 | C16 | C17 | 118.1° | 120.2° |
| C16 | C15 | H16 | 119.6° | 120.1° |
| C16 | C11 | N1 | 121.8° | 120.2° |
| C11 | C16 | C17 | 122.2° | 120.2° |
| C11 | N1 | C10 | 124.0° | 120.0° |
| C11 | N1 | H10 | 105.7° | 120.0° |
| N | C3 | C9 | 112.6° | 110.0° |
| N | C3 | C2 | 110.3° | 110.0° |
| N | C3 | H11 | 110.0° | 110.1° |
| C3 | N | H22 | 118.0° | 120.1° |
| C16 | C17 | O2 | 118.9° | 120.1° |
| C16 | C17 | O1 | 119.1° | 120.0° |
| N1 | C10 | C9 | 114.1° | 109.4° |
| C10 | N1 | H10 | 105.7° | 120.1° |
| N1 | C10 | H17 | 108.3° | 109.5° |
| N1 | C10 | H18 | 108.3° | 109.5° |
| C10 | C9 | C3 | 115.1° | 110.5° |
| C10 | C9 | C | 113.9° | 110.6° |
| C9 | C10 | H17 | 108.3° | 109.5° |
| C9 | C10 | H18 | 108.3° | 109.4° |
| C10 | C9 | H19 | 107.6° | 110.4° |
| C9 | C3 | C2 | 106.1° | 106.5° |
| C3 | C9 | C | 104.9° | 104.1° |
| C9 | C3 | H11 | 108.8° | 110.0° |
| C3 | C9 | H19 | 107.4° | 110.5° |
| C3 | C2 | C1 | 107.1° | 106.6° |
| C2 | C3 | H11 | 108.9° | 110.1° |
| C3 | C2 | H12 | 110.1° | 110.0° |
| C3 | C2 | H13 | 110.0° | 110.1° |
| O2 | C17 | O1 | 122.0° | 120.0° |
| C17 | O1 | H1 | 109.5° | 117.0° |
| C9 | C | C1 | 104.1° | 102.8° |
| C | C9 | H19 | 107.6° | 110.6° |
| C9 | C | H20 | 110.8° | 110.7° |
| C9 | C | H21 | 110.8° | 110.8° |
| C2 | C1 | C | 105.2° | 104.3° |
| C2 | C1 | H8 | 110.5° | 110.4° |
| C2 | C1 | H9 | 110.5° | 110.5° |
| C1 | C2 | H12 | 110.0° | 110.0° |
| C1 | C2 | H13 | 110.1° | 110.0° |
| C | C1 | H8 | 110.5° | 110.5° |
| C | C1 | H9 | 110.5° | 110.5° |
| C1 | C | H20 | 110.8° | 110.8° |
| C1 | C | H21 | 110.8° | 110.7° |
| H2 | C7 | H3 | 109.5° | 109.4° |
| H2 | C7 | H4 | 109.4° | 109.5° |
| H3 | C7 | H4 | 109.5° | 109.4° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H5 | C6 | H7 | 109.5° | 109.5° |
| H6 | C6 | H7 | 109.4° | 109.5° |
| H8 | C1 | H9 | 109.5° | 110.5° |
| H12 | C2 | H13 | 109.5° | 110.0° |
| H17 | C10 | H18 | 109.5° | 109.5° |
| H20 | C | H21 | 109.5° | 110.9° |
| H23 | C8 | H24 | 109.4° | 109.5° |
| H23 | C8 | H25 | 109.5° | 109.5° |
| H24 | C8 | H25 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C13 | C14 | C12 | 180.0° | 179.7° |
| CL | C13 | C14 | C15 | 180.0° | 180.0° |
| CL | C13 | C12 | C11 | 180.0° | 180.0° |
| CL | C13 | C14 | H14 | 0.1° | 0.0° |
| CL | C13 | C12 | H15 | 0.0° | 0.1° |
| C8 | C5 | C7 | C6 | 117.7° | 120.0° |
| C8 | C5 | C7 | C4 | 121.1° | 120.0° |
| C8 | C5 | C6 | C4 | 122.7° | 119.9° |
| C8 | C5 | C4 | O | 1.7° | 120.1° |
| C8 | C5 | C4 | N | 178.2° | 60.0° |
| C8 | C5 | C7 | H2 | 180.0° | 59.9° |
| C8 | C5 | C7 | H3 | 60.0° | 60.1° |
| C8 | C5 | C7 | H4 | 60.0° | 180.0° |
| C8 | C5 | C6 | H5 | 180.0° | 180.0° |
| C8 | C5 | C6 | H6 | 60.0° | 60.0° |
| C8 | C5 | C6 | H7 | 60.0° | 60.0° |
| C5 | C8 | H23 | H24 | 120.0° | 120.0° |
| C5 | C8 | H23 | H25 | 120.0° | 119.9° |
| C5 | C8 | H24 | H25 | 120.0° | 119.9° |
| C7 | C5 | C6 | C4 | 120.6° | 120.1° |
| C7 | C5 | C4 | O | 120.6° | 0.0° |
| C7 | C5 | C4 | N | 59.3° | 180.0° |
| C5 | C7 | H2 | H3 | 120.0° | 120.0° |
| C5 | C7 | H2 | H4 | 120.0° | 120.1° |
| C5 | C7 | H3 | H4 | 120.0° | 120.0° |
| C7 | C5 | C6 | H5 | 63.3° | 60.0° |
| C7 | C5 | C6 | H6 | 176.7° | 180.0° |
| C7 | C5 | C6 | H7 | 56.8° | 60.0° |
| C7 | C5 | C8 | H23 | 180.0° | 60.0° |
| C7 | C5 | C8 | H24 | 60.0° | 180.0° |
| C7 | C5 | C8 | H25 | 60.0° | 60.1° |
| C6 | C5 | C4 | O | 119.8° | 120.0° |
| C6 | C5 | C4 | N | 60.4° | 60.0° |
| C6 | C5 | C7 | H2 | 62.3° | 60.0° |
| C6 | C5 | C7 | H3 | 57.7° | 180.0° |
| C6 | C5 | C7 | H4 | 177.7° | 60.1° |
| C5 | C6 | H5 | H6 | 120.0° | 120.0° |
| C5 | C6 | H5 | H7 | 120.0° | 119.9° |
| C5 | C6 | H6 | H7 | 120.0° | 120.0° |
| C6 | C5 | C8 | H23 | 62.8° | 60.0° |
| C6 | C5 | C8 | H24 | 177.2° | 60.0° |
| C6 | C5 | C8 | H25 | 57.3° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.0° | 0.3° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C14 | C13 | C12 | H15 | 179.9° | 179.6° |
| C13 | C14 | C15 | H16 | 179.9° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.3° |
| C13 | C12 | C11 | H15 | 180.0° | 179.9° |
| C13 | C12 | C11 | C16 | 0.0° | 0.0° |
| C13 | C12 | C11 | N1 | 180.0° | 180.0° |
| C12 | C13 | C14 | H14 | 180.0° | 179.7° |
| C5 | C4 | O | N | 179.8° | 180.0° |
| C5 | C4 | N | C3 | 179.5° | 180.0° |
| C4 | C5 | C7 | H2 | 58.9° | 180.0° |
| C4 | C5 | C7 | H3 | 178.9° | 60.0° |
| C4 | C5 | C7 | H4 | 61.1° | 59.9° |
| C4 | C5 | C6 | H5 | 57.3° | 60.1° |
| C4 | C5 | C6 | H6 | 62.7° | 59.9° |
| C4 | C5 | C6 | H7 | 177.4° | 180.0° |
| C5 | C4 | N | H22 | 0.5° | 0.0° |
| C4 | C5 | C8 | H23 | 59.7° | 180.0° |
| C4 | C5 | C8 | H24 | 60.3° | 59.9° |
| C4 | C5 | C8 | H25 | 179.7° | 60.0° |
| C14 | C15 | C16 | H16 | 180.0° | 180.0° |
| C14 | C15 | C16 | C11 | 0.1° | 0.2° |
| C14 | C15 | C16 | C17 | 180.0° | 180.0° |
| C12 | C11 | C16 | C15 | 0.0° | 0.3° |
| C12 | C11 | C16 | N1 | 180.0° | 180.0° |
| C12 | C11 | C16 | C17 | 180.0° | 179.9° |
| C12 | C11 | N1 | C10 | 19.0° | 5.6° |
| C12 | C11 | N1 | H10 | 102.9° | 174.3° |
| O | C4 | N | C3 | 0.4° | 0.0° |
| O | C4 | N | H22 | 179.7° | 180.0° |
| C4 | N | C3 | H22 | 180.0° | 180.0° |
| C4 | N | C3 | C9 | 103.6° | 155.0° |
| C4 | N | C3 | C2 | 138.1° | 87.9° |
| C4 | N | C3 | H11 | 17.9° | 33.6° |
| C15 | C16 | C11 | C17 | 179.9° | 179.8° |
| C15 | C16 | C11 | N1 | 180.0° | 179.7° |
| C15 | C16 | C17 | O2 | 21.8° | 174.1° |
| C15 | C16 | C17 | O1 | 156.3° | 5.9° |
| C16 | C15 | C14 | H14 | 179.9° | 180.0° |
| C16 | C11 | N1 | C10 | 161.0° | 174.4° |
| C11 | C16 | C17 | O2 | 158.1° | 6.1° |
| C11 | C16 | C17 | O1 | 23.8° | 173.9° |
| C16 | C11 | N1 | H10 | 77.1° | 5.7° |
| C16 | C11 | C12 | H15 | 179.9° | 179.9° |
| C11 | C16 | C15 | H16 | 179.9° | 179.7° |
| N1 | C11 | C16 | C17 | 0.0° | 0.1° |
| C11 | N1 | C10 | H10 | 122.0° | 179.9° |
| C11 | N1 | C10 | C9 | 171.5° | 180.0° |
| N1 | C11 | C12 | H15 | 0.1° | 0.1° |
| C11 | N1 | C10 | H17 | 67.8° | 60.1° |
| C11 | N1 | C10 | H18 | 50.8° | 60.0° |
| N | C3 | C9 | C10 | 26.8° | 23.1° |
| N | C3 | C9 | C2 | 120.7° | 119.2° |
| N | C3 | C9 | H11 | 122.2° | 121.4° |
| N | C3 | C2 | H11 | 120.8° | 121.5° |
| N | C3 | C9 | C | 99.2° | 95.7° |
| N | C3 | C2 | C1 | 121.8° | 119.3° |
| N | C3 | C2 | H12 | 118.6° | 0.0° |
| N | C3 | C2 | H13 | 2.2° | 121.4° |
| N | C3 | C9 | H19 | 146.6° | 145.6° |
| C16 | C17 | O2 | O1 | 178.1° | 180.0° |
| C16 | C17 | O1 | H1 | 178.0° | 179.9° |
| C17 | C16 | C15 | H16 | 0.0° | 0.1° |
| N1 | C10 | C9 | H17 | 120.7° | 120.0° |
| N1 | C10 | C9 | H18 | 120.7° | 120.0° |
| N1 | C10 | C9 | C3 | 178.1° | 175.0° |
| N1 | C10 | C9 | C | 60.7° | 70.3° |
| N1 | C10 | H17 | H18 | 117.9° | 120.1° |
| N1 | C10 | C9 | H19 | 58.4° | 52.5° |
| C10 | C9 | C3 | C | 126.0° | 118.7° |
| C10 | C9 | C3 | H19 | 119.8° | 122.5° |
| C10 | C9 | C3 | C2 | 147.5° | 142.3° |
| C10 | C9 | C | H19 | 119.1° | 122.7° |
| C10 | C9 | C | C1 | 161.2° | 156.6° |
| C9 | C10 | N1 | H10 | 49.5° | 0.1° |
| C10 | C9 | C3 | H11 | 95.4° | 98.4° |
| C9 | C10 | H17 | H18 | 117.9° | 120.0° |
| C10 | C9 | C | H20 | 42.1° | 85.1° |
| C10 | C9 | C | H21 | 79.6° | 38.3° |
| C9 | C3 | C2 | H11 | 117.0° | 119.3° |
| C3 | C9 | C | H19 | 114.2° | 118.7° |
| C9 | C3 | C2 | C1 | 0.4° | 0.0° |
| C3 | C9 | C | C1 | 34.5° | 37.9° |
| C9 | C3 | C2 | H12 | 119.2° | 119.2° |
| C9 | C3 | C2 | H13 | 120.0° | 119.3° |
| C3 | C9 | C10 | H17 | 57.4° | 55.0° |
| C3 | C9 | C10 | H18 | 61.2° | 65.0° |
| C3 | C9 | C | H20 | 84.6° | 156.3° |
| C3 | C9 | C | H21 | 153.7° | 80.3° |
| C9 | C3 | N | H22 | 76.4° | 25.0° |
| C2 | C3 | C9 | C | 21.5° | 23.6° |
| C3 | C2 | C1 | H12 | 119.6° | 119.3° |
| C3 | C2 | C1 | H13 | 119.6° | 119.3° |
| C3 | C2 | C1 | C | 21.0° | 23.6° |
| C3 | C2 | C1 | H8 | 98.3° | 95.1° |
| C3 | C2 | C1 | H9 | 140.3° | 142.4° |
| C3 | C2 | H12 | H13 | 121.1° | 121.4° |
| C2 | C3 | C9 | H19 | 92.7° | 95.2° |
| C2 | C3 | N | H22 | 41.9° | 92.1° |
| O2 | C17 | O1 | H1 | 0.0° | 0.0° |
| C9 | C | C1 | C2 | 34.3° | 38.0° |
| C9 | C | C1 | H20 | 119.1° | 118.3° |
| C9 | C | C1 | H21 | 119.1° | 118.3° |
| C9 | C | C1 | H8 | 85.0° | 80.7° |
| C9 | C | C1 | H9 | 153.6° | 156.8° |
| C | C9 | C3 | H11 | 138.6° | 142.9° |
| C | C9 | C10 | H17 | 178.6° | 169.8° |
| C | C9 | C10 | H18 | 59.9° | 49.7° |
| C9 | C | H20 | H21 | 122.5° | 123.4° |
| C2 | C1 | C | H8 | 119.3° | 118.7° |
| C2 | C1 | C | H9 | 119.3° | 118.8° |
| C2 | C1 | H8 | H9 | 122.0° | 122.6° |
| C1 | C2 | C3 | H11 | 117.3° | 119.2° |
| C1 | C2 | H12 | H13 | 121.1° | 121.4° |
| C2 | C1 | C | H20 | 84.8° | 156.3° |
| C2 | C1 | C | H21 | 153.5° | 80.3° |
| C | C1 | H8 | H9 | 122.0° | 122.6° |
| C | C1 | C2 | H12 | 140.6° | 95.6° |
| C | C1 | C2 | H13 | 98.6° | 143.0° |
| C1 | C | C9 | H19 | 79.6° | 80.8° |
| C1 | C | H20 | H21 | 122.5° | 123.3° |
| H2 | C7 | H3 | H4 | 120.0° | 120.0° |
| H5 | C6 | H6 | H7 | 120.0° | 120.0° |
| H8 | C1 | C2 | H12 | 21.3° | 145.7° |
| H8 | C1 | C2 | H13 | 142.1° | 24.3° |
| H8 | C1 | C | H20 | 155.9° | 37.6° |
| H8 | C1 | C | H21 | 34.1° | 161.0° |
| H9 | C1 | C2 | H12 | 100.1° | 23.1° |
| H9 | C1 | C2 | H13 | 20.7° | 98.3° |
| H9 | C1 | C | H20 | 34.5° | 84.9° |
| H9 | C1 | C | H21 | 87.2° | 38.5° |
| H10 | N1 | C10 | H17 | 170.2° | 120.0° |
| H10 | N1 | C10 | H18 | 71.1° | 119.9° |
| H11 | C3 | C2 | H12 | 2.3° | 121.5° |
| H11 | C3 | C2 | H13 | 123.0° | 0.1° |
| H11 | C3 | C9 | H19 | 24.3° | 24.1° |
| H11 | C3 | N | H22 | 162.1° | 146.4° |
| H14 | C14 | C15 | H16 | 0.1° | 0.0° |
| H17 | C10 | C9 | H19 | 62.3° | 67.5° |
| H18 | C10 | C9 | H19 | 179.1° | 172.5° |
| H19 | C9 | C | H20 | 161.3° | 37.6° |
| H19 | C9 | C | H21 | 39.5° | 161.0° |
| H23 | C8 | H24 | H25 | 120.0° | 120.1° |
