93J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C05 | N02 | sing | 1.47Å | 1.50Å | |
| CL1 | C21 | sing | 1.74Å | 1.70Å | |
| F01 | C22 | sing | 1.35Å | 1.31Å | |
| C22 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.41Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.42Å | Aromatic |
| N02 | C06 | sing | 1.47Å | 1.49Å | |
| N02 | C04 | sing | 1.47Å | 1.50Å | |
| C23 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
| C20 | C19 | doub | 1.39Å | 1.43Å | Aromatic |
| C24 | C19 | sing | 1.39Å | 1.42Å | Aromatic |
| C19 | N05 | sing | 1.40Å | 1.40Å | |
| C03 | C04 | sing | 1.51Å | 1.46Å | |
| C03 | C02 | doub | 1.33Å | 1.35Å | |
| O01 | C01 | doub | 1.22Å | 1.25Å | |
| C01 | C02 | sing | 1.47Å | 1.39Å | |
| C01 | N01 | sing | 1.35Å | 1.37Å | |
| N05 | C09 | sing | 1.38Å | 1.42Å | |
| N01 | C12 | sing | 1.40Å | 1.37Å | |
| C11 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.41Å | Aromatic |
| C09 | C10 | doub | 1.41Å | 1.44Å | Aromatic |
| C09 | C08 | sing | 1.40Å | 1.43Å | Aromatic |
| C10 | C15 | sing | 1.42Å | 1.43Å | Aromatic |
| N04 | C18 | trip | 1.14Å | 1.16Å | |
| C18 | C08 | sing | 1.43Å | 1.32Å | |
| C08 | C07 | doub | 1.40Å | 1.42Å | Aromatic |
| C13 | O02 | sing | 1.36Å | 1.37Å | |
| C13 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| O02 | C16 | sing | 1.43Å | 1.44Å | |
| C15 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | N03 | doub | 1.34Å | 1.36Å | Aromatic |
| C07 | N03 | sing | 1.31Å | 1.37Å | Aromatic |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C17 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| C02 | H6 | sing | 1.08Å | 1.08Å | |
| C03 | H7 | sing | 1.08Å | 1.08Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| N01 | H10 | sing | 0.97Å | 1.00Å | |
| C05 | H12 | sing | 1.09Å | 1.10Å | |
| C05 | H13 | sing | 1.09Å | 1.10Å | |
| C05 | H14 | sing | 1.09Å | 1.10Å | |
| C06 | H15 | sing | 1.09Å | 1.10Å | |
| C06 | H16 | sing | 1.09Å | 1.10Å | |
| C06 | H17 | sing | 1.09Å | 1.10Å | |
| C07 | H18 | sing | 1.08Å | 1.08Å | |
| C11 | H19 | sing | 1.08Å | 1.08Å | |
| C14 | H20 | sing | 1.08Å | 1.08Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| N05 | H23 | sing | 0.97Å | 1.00Å | |
| C23 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C05 | N02 | C06 | 112.6° | 111.0° |
| C05 | N02 | C04 | 114.8° | 111.0° |
| N02 | C05 | H12 | 109.5° | 109.5° |
| N02 | C05 | H13 | 109.5° | 109.5° |
| N02 | C05 | H14 | 109.5° | 109.5° |
| CL1 | C21 | C22 | 118.6° | 120.0° |
| CL1 | C21 | C20 | 121.8° | 119.9° |
| F01 | C22 | C21 | 119.4° | 120.0° |
| F01 | C22 | C23 | 120.7° | 120.0° |
| C21 | C22 | C23 | 119.9° | 120.1° |
| C22 | C21 | C20 | 119.6° | 120.1° |
| C22 | C23 | C24 | 120.5° | 120.1° |
| C22 | C23 | H24 | 119.7° | 120.0° |
| C21 | C20 | C19 | 121.8° | 119.9° |
| C21 | C20 | H4 | 119.1° | 120.1° |
| C06 | N02 | C04 | 112.6° | 111.0° |
| N02 | C06 | H15 | 109.5° | 109.4° |
| N02 | C06 | H16 | 109.4° | 109.4° |
| N02 | C06 | H17 | 109.5° | 109.5° |
| N02 | C04 | C03 | 113.4° | 109.5° |
| N02 | C04 | H8 | 108.4° | 109.4° |
| N02 | C04 | H9 | 108.5° | 109.5° |
| C23 | C24 | C19 | 121.4° | 120.0° |
| C23 | C24 | H5 | 119.3° | 120.1° |
| C24 | C23 | H24 | 119.8° | 119.9° |
| C20 | C19 | C24 | 116.8° | 119.9° |
| C20 | C19 | N05 | 124.3° | 120.0° |
| C19 | C20 | H4 | 119.1° | 120.0° |
| C24 | C19 | N05 | 118.8° | 120.1° |
| C19 | C24 | H5 | 119.3° | 120.0° |
| C19 | N05 | C09 | 123.3° | 119.9° |
| C19 | N05 | H23 | 118.4° | 120.1° |
| C04 | C03 | C02 | 122.9° | 120.0° |
| C04 | C03 | H7 | 118.6° | 120.0° |
| C03 | C04 | H8 | 108.5° | 109.4° |
| C03 | C04 | H9 | 108.5° | 109.5° |
| C03 | C02 | C01 | 123.6° | 120.0° |
| C03 | C02 | H6 | 118.2° | 119.9° |
| C02 | C03 | H7 | 118.6° | 119.9° |
| O01 | C01 | C02 | 119.2° | 120.0° |
| O01 | C01 | N01 | 120.9° | 120.1° |
| C02 | C01 | N01 | 119.8° | 120.0° |
| C01 | C02 | H6 | 118.2° | 120.0° |
| C01 | N01 | C12 | 128.7° | 119.9° |
| C01 | N01 | H10 | 115.7° | 120.0° |
| N05 | C09 | C10 | 121.1° | 121.1° |
| N05 | C09 | C08 | 122.8° | 121.1° |
| C09 | N05 | H23 | 118.3° | 120.0° |
| N01 | C12 | C11 | 122.3° | 119.8° |
| N01 | C12 | C13 | 119.5° | 119.8° |
| C12 | N01 | H10 | 115.6° | 120.0° |
| C12 | C11 | C10 | 123.0° | 119.7° |
| C11 | C12 | C13 | 118.3° | 120.4° |
| C12 | C11 | H19 | 118.5° | 120.2° |
| C11 | C10 | C09 | 121.3° | 121.0° |
| C11 | C10 | C15 | 117.4° | 120.0° |
| C10 | C11 | H19 | 118.5° | 120.1° |
| C12 | C13 | O02 | 119.6° | 119.6° |
| C12 | C13 | C14 | 120.6° | 120.7° |
| C10 | C09 | C08 | 116.1° | 117.8° |
| C09 | C10 | C15 | 121.3° | 119.0° |
| C09 | C08 | C18 | 126.0° | 120.3° |
| C09 | C08 | C07 | 119.6° | 119.3° |
| C10 | C15 | C14 | 120.6° | 119.3° |
| C10 | C15 | N03 | 120.2° | 120.2° |
| N04 | C18 | C08 | 179.6° | 180.0° |
| C18 | C08 | C07 | 114.3° | 120.3° |
| C08 | C07 | N03 | 122.1° | 121.6° |
| C08 | C07 | H18 | 118.9° | 119.2° |
| O02 | C13 | C14 | 119.8° | 119.6° |
| C13 | O02 | C16 | 118.0° | 117.0° |
| C13 | C14 | C15 | 120.2° | 119.9° |
| C13 | C14 | H20 | 119.9° | 120.1° |
| O02 | C16 | C17 | 103.8° | 109.4° |
| O02 | C16 | H21 | 110.9° | 109.5° |
| O02 | C16 | H22 | 110.9° | 109.5° |
| C14 | C15 | N03 | 119.2° | 120.5° |
| C15 | C14 | H20 | 119.9° | 120.0° |
| C15 | N03 | C07 | 120.6° | 122.0° |
| N03 | C07 | H18 | 119.0° | 119.2° |
| C16 | C17 | H1 | 109.5° | 109.5° |
| C16 | C17 | H2 | 109.5° | 109.5° |
| C16 | C17 | H3 | 109.5° | 109.4° |
| C17 | C16 | H21 | 110.9° | 109.5° |
| C17 | C16 | H22 | 110.9° | 109.5° |
| H1 | C17 | H2 | 109.5° | 109.5° |
| H1 | C17 | H3 | 109.5° | 109.4° |
| H2 | C17 | H3 | 109.4° | 109.5° |
| H8 | C04 | H9 | 109.5° | 109.5° |
| H12 | C05 | H13 | 109.5° | 109.4° |
| H12 | C05 | H14 | 109.5° | 109.5° |
| H13 | C05 | H14 | 109.4° | 109.4° |
| H15 | C06 | H16 | 109.5° | 109.5° |
| H15 | C06 | H17 | 109.4° | 109.5° |
| H16 | C06 | H17 | 109.5° | 109.5° |
| H21 | C16 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | N02 | C06 | C04 | 131.8° | 124.0° |
| C05 | N02 | C04 | C03 | 31.8° | 170.0° |
| C05 | N02 | C04 | H8 | 152.4° | 50.0° |
| C05 | N02 | C04 | H9 | 88.8° | 70.0° |
| N02 | C05 | H12 | H13 | 120.0° | 120.0° |
| N02 | C05 | H12 | H14 | 120.0° | 120.0° |
| N02 | C05 | H13 | H14 | 120.0° | 120.0° |
| C05 | N02 | C06 | H15 | 180.0° | 176.0° |
| C05 | N02 | C06 | H16 | 60.0° | 56.0° |
| C05 | N02 | C06 | H17 | 60.0° | 64.0° |
| CL1 | C21 | C22 | F01 | 0.3° | 0.1° |
| CL1 | C21 | C22 | C20 | 179.9° | 179.9° |
| CL1 | C21 | C22 | C23 | 179.9° | 180.0° |
| CL1 | C21 | C20 | C19 | 179.8° | 180.0° |
| CL1 | C21 | C20 | H4 | 0.2° | 0.2° |
| F01 | C22 | C21 | C23 | 179.8° | 179.9° |
| F01 | C22 | C21 | C20 | 179.6° | 180.0° |
| F01 | C22 | C23 | C24 | 179.2° | 179.7° |
| F01 | C22 | C23 | H24 | 0.8° | 0.0° |
| C21 | C22 | C23 | C24 | 0.6° | 0.2° |
| C22 | C21 | C20 | C19 | 0.1° | 0.1° |
| C22 | C21 | C20 | H4 | 179.9° | 179.7° |
| C21 | C22 | C23 | H24 | 179.4° | 179.9° |
| C23 | C22 | C21 | C20 | 0.2° | 0.1° |
| C22 | C23 | C24 | H24 | 180.0° | 179.7° |
| C22 | C23 | C24 | C19 | 0.8° | 0.5° |
| C22 | C23 | C24 | H5 | 179.2° | 180.0° |
| C21 | C20 | C19 | H4 | 180.0° | 179.9° |
| C21 | C20 | C19 | C24 | 0.1° | 0.2° |
| C21 | C20 | C19 | N05 | 176.8° | 179.7° |
| C06 | N02 | C04 | C03 | 98.9° | 66.1° |
| C06 | N02 | C04 | H8 | 21.7° | 174.0° |
| C06 | N02 | C04 | H9 | 140.5° | 53.9° |
| C06 | N02 | C05 | H12 | 180.0° | 56.1° |
| C06 | N02 | C05 | H13 | 60.0° | 176.1° |
| C06 | N02 | C05 | H14 | 60.0° | 64.0° |
| N02 | C06 | H15 | H16 | 120.0° | 120.0° |
| N02 | C06 | H15 | H17 | 120.0° | 120.0° |
| N02 | C06 | H16 | H17 | 120.0° | 120.0° |
| N02 | C04 | C03 | H8 | 120.6° | 120.0° |
| N02 | C04 | C03 | H9 | 120.6° | 120.0° |
| N02 | C04 | C03 | C02 | 164.6° | 125.0° |
| N02 | C04 | C03 | H7 | 15.4° | 54.9° |
| N02 | C04 | H8 | H9 | 118.2° | 120.0° |
| C04 | N02 | C05 | H12 | 49.3° | 180.0° |
| C04 | N02 | C05 | H13 | 169.4° | 60.0° |
| C04 | N02 | C05 | H14 | 70.7° | 59.9° |
| C04 | N02 | C06 | H15 | 48.2° | 60.0° |
| C04 | N02 | C06 | H16 | 71.8° | 180.0° |
| C04 | N02 | C06 | H17 | 168.2° | 60.0° |
| C23 | C24 | C19 | C20 | 0.5° | 0.5° |
| C23 | C24 | C19 | H5 | 180.0° | 179.5° |
| C23 | C24 | C19 | N05 | 177.4° | 179.4° |
| C20 | C19 | C24 | N05 | 176.9° | 179.9° |
| C20 | C19 | N05 | C09 | 37.4° | 172.0° |
| C20 | C19 | C24 | H5 | 179.5° | 179.9° |
| C20 | C19 | N05 | H23 | 142.6° | 8.0° |
| C24 | C19 | N05 | C09 | 139.3° | 8.2° |
| C24 | C19 | C20 | H4 | 180.0° | 180.0° |
| C24 | C19 | N05 | H23 | 40.7° | 171.9° |
| C19 | C24 | C23 | H24 | 179.3° | 179.8° |
| C19 | N05 | C09 | H23 | 180.0° | 179.9° |
| C19 | N05 | C09 | C10 | 148.6° | 88.1° |
| C19 | N05 | C09 | C08 | 29.0° | 91.9° |
| N05 | C19 | C20 | H4 | 3.2° | 0.1° |
| N05 | C19 | C24 | H5 | 2.6° | 0.0° |
| C04 | C03 | C02 | H7 | 180.0° | 180.0° |
| C04 | C03 | C02 | C01 | 179.8° | 180.0° |
| C04 | C03 | C02 | H6 | 0.2° | 0.0° |
| C03 | C04 | H8 | H9 | 118.2° | 120.0° |
| C03 | C02 | C01 | O01 | 19.7° | 0.1° |
| C03 | C02 | C01 | H6 | 180.0° | 180.0° |
| C03 | C02 | C01 | N01 | 159.5° | 180.0° |
| C02 | C03 | C04 | H8 | 74.8° | 115.0° |
| C02 | C03 | C04 | H9 | 44.0° | 5.0° |
| O01 | C01 | C02 | N01 | 179.2° | 179.9° |
| O01 | C01 | N01 | C12 | 31.8° | 2.5° |
| O01 | C01 | C02 | H6 | 160.3° | 179.9° |
| O01 | C01 | N01 | H10 | 148.2° | 177.5° |
| C02 | C01 | N01 | C12 | 149.0° | 177.4° |
| C01 | C02 | C03 | H7 | 0.2° | 0.0° |
| C02 | C01 | N01 | H10 | 31.0° | 2.6° |
| C01 | N01 | C12 | H10 | 180.0° | 180.0° |
| C01 | N01 | C12 | C11 | 26.7° | 24.9° |
| C01 | N01 | C12 | C13 | 153.3° | 155.1° |
| N01 | C01 | C02 | H6 | 20.4° | 0.0° |
| N05 | C09 | C10 | C11 | 2.2° | 0.3° |
| N05 | C09 | C10 | C08 | 177.8° | 180.0° |
| N05 | C09 | C10 | C15 | 178.1° | 180.0° |
| N05 | C09 | C08 | C18 | 3.0° | 0.0° |
| N05 | C09 | C08 | C07 | 178.0° | 179.9° |
| N01 | C12 | C11 | C13 | 180.0° | 180.0° |
| N01 | C12 | C11 | C10 | 179.5° | 180.0° |
| N01 | C12 | C13 | O02 | 0.2° | 0.3° |
| N01 | C12 | C13 | C14 | 180.0° | 179.7° |
| N01 | C12 | C11 | H19 | 0.5° | 0.0° |
| C12 | C11 | C10 | H19 | 180.0° | 180.0° |
| C12 | C11 | C10 | C09 | 179.3° | 179.7° |
| C12 | C11 | C10 | C15 | 0.4° | 0.0° |
| C11 | C12 | C13 | O02 | 179.7° | 179.8° |
| C11 | C12 | C13 | C14 | 0.0° | 0.4° |
| C11 | C12 | N01 | H10 | 153.3° | 155.1° |
| C10 | C11 | C12 | C13 | 0.5° | 0.0° |
| C11 | C10 | C09 | C15 | 179.7° | 179.7° |
| C11 | C10 | C09 | C08 | 180.0° | 179.7° |
| C11 | C10 | C15 | C14 | 0.2° | 0.3° |
| C11 | C10 | C15 | N03 | 179.6° | 179.7° |
| C12 | C13 | O02 | C14 | 179.8° | 179.4° |
| C12 | C13 | O02 | C16 | 174.0° | 179.4° |
| C12 | C13 | C14 | C15 | 0.6° | 0.6° |
| C13 | C12 | N01 | H10 | 26.7° | 24.9° |
| C13 | C12 | C11 | H19 | 179.4° | 180.0° |
| C12 | C13 | C14 | H20 | 179.4° | 180.0° |
| C10 | C09 | C08 | C18 | 179.2° | 179.9° |
| C10 | C09 | C08 | C07 | 0.2° | 0.1° |
| C09 | C10 | C15 | C14 | 179.9° | 180.0° |
| C09 | C10 | C15 | N03 | 0.7° | 0.0° |
| C09 | C10 | C11 | H19 | 0.7° | 0.3° |
| C10 | C09 | N05 | H23 | 31.4° | 92.0° |
| C08 | C09 | C10 | C15 | 0.3° | 0.1° |
| C09 | C08 | C18 | N04 | 134.0° | 44.4° |
| C09 | C08 | C18 | C07 | 179.0° | 180.0° |
| C09 | C08 | C07 | N03 | 0.5° | 0.1° |
| C09 | C08 | C07 | H18 | 179.5° | 180.0° |
| C08 | C09 | N05 | H23 | 151.0° | 88.0° |
| C10 | C15 | C14 | C13 | 0.7° | 0.6° |
| C10 | C15 | C14 | N03 | 179.4° | 180.0° |
| C10 | C15 | N03 | C07 | 0.9° | 0.0° |
| C15 | C10 | C11 | H19 | 179.5° | 180.0° |
| C10 | C15 | C14 | H20 | 179.3° | 179.9° |
| N04 | C18 | C08 | C07 | 46.9° | 135.6° |
| C18 | C08 | C07 | N03 | 179.6° | 179.9° |
| C18 | C08 | C07 | H18 | 0.4° | 0.0° |
| C08 | C07 | N03 | C15 | 0.8° | 0.0° |
| C08 | C07 | N03 | H18 | 180.0° | 180.0° |
| O02 | C13 | C14 | C15 | 179.7° | 180.0° |
| C13 | O02 | C16 | C17 | 179.3° | 180.0° |
| O02 | C13 | C14 | H20 | 0.3° | 0.6° |
| C13 | O02 | C16 | H21 | 60.2° | 60.0° |
| C13 | O02 | C16 | H22 | 61.6° | 60.0° |
| C14 | C13 | O02 | C16 | 6.2° | 0.0° |
| C13 | C14 | C15 | H20 | 180.0° | 179.3° |
| C13 | C14 | C15 | N03 | 179.9° | 179.4° |
| O02 | C16 | C17 | H21 | 119.1° | 120.0° |
| O02 | C16 | C17 | H22 | 119.1° | 120.0° |
| O02 | C16 | C17 | H1 | 180.0° | 60.1° |
| O02 | C16 | C17 | H2 | 60.0° | 60.0° |
| O02 | C16 | C17 | H3 | 60.0° | 180.0° |
| O02 | C16 | H21 | H22 | 122.6° | 120.0° |
| C14 | C15 | N03 | C07 | 179.6° | 180.0° |
| C15 | N03 | C07 | H18 | 179.2° | 180.0° |
| N03 | C15 | C14 | H20 | 0.1° | 0.1° |
| C16 | C17 | H1 | H2 | 120.0° | 120.1° |
| C16 | C17 | H1 | H3 | 120.0° | 119.9° |
| C16 | C17 | H2 | H3 | 120.0° | 120.0° |
| C17 | C16 | H21 | H22 | 122.7° | 120.0° |
| H1 | C17 | H2 | H3 | 120.0° | 119.9° |
| H1 | C17 | C16 | H21 | 60.9° | 59.9° |
| H1 | C17 | C16 | H22 | 60.9° | 180.0° |
| H2 | C17 | C16 | H21 | 179.0° | 180.0° |
| H2 | C17 | C16 | H22 | 59.1° | 60.0° |
| H3 | C17 | C16 | H21 | 59.1° | 60.0° |
| H3 | C17 | C16 | H22 | 179.0° | 60.1° |
| H5 | C24 | C23 | H24 | 0.8° | 0.4° |
| H6 | C02 | C03 | H7 | 179.8° | NaN° |
| H7 | C03 | C04 | H8 | 105.2° | 65.0° |
| H7 | C03 | C04 | H9 | 136.0° | 175.0° |
| H12 | C05 | H13 | H14 | 120.0° | 120.0° |
| H15 | C06 | H16 | H17 | 120.0° | 120.0° |
