J50
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C14 | sing | 1.48Å | 1.54Å | |
| C17 | C22 | doub | 1.40Å | 1.54Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.54Å | Aromatic |
| C12 | C16 | doub | 1.35Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.55Å | |
| C12 | O13 | sing | 1.34Å | 1.37Å | Aromatic |
| C14 | C15 | doub | 1.36Å | 1.39Å | Aromatic |
| C14 | O13 | sing | 1.35Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.41Å | 1.37Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.54Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.54Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.54Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.54Å | Aromatic |
| C23 | C24 | sing | 1.51Å | 1.55Å | |
| C23 | N02 | sing | 1.35Å | 1.46Å | |
| C23 | O25 | doub | 1.21Å | 1.18Å | |
| C11 | N10 | sing | 1.47Å | 1.48Å | |
| C01 | C06 | sing | 1.53Å | 1.52Å | |
| C01 | N02 | sing | 1.47Å | 1.51Å | |
| C03 | C04 | sing | 1.53Å | 1.53Å | |
| C03 | N02 | sing | 1.47Å | 1.51Å | |
| C04 | C05 | sing | 1.52Å | 1.48Å | |
| C05 | C06 | sing | 1.52Å | 1.49Å | |
| C05 | N10 | sing | 1.46Å | 1.51Å | |
| C05 | S07 | sing | 1.83Å | 1.73Å | |
| C08 | C09 | sing | 1.52Å | 1.56Å | |
| C08 | S07 | sing | 1.84Å | 1.68Å | |
| C09 | N10 | sing | 1.33Å | 1.65Å | |
| C09 | O26 | doub | 1.21Å | 1.19Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C19 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.08Å | 1.08Å | |
| C22 | H6 | sing | 1.08Å | 1.08Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C24 | CL1 | sing | 1.80Å | 1.07Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C01 | H13 | sing | 1.09Å | 1.10Å | |
| C01 | H14 | sing | 1.09Å | 1.10Å | |
| C03 | H15 | sing | 1.09Å | 1.10Å | |
| C03 | H16 | sing | 1.09Å | 1.10Å | |
| C04 | H17 | sing | 1.09Å | 1.10Å | |
| C06 | H18 | sing | 1.09Å | 1.10Å | |
| C06 | H19 | sing | 1.09Å | 1.10Å | |
| C08 | H20 | sing | 1.09Å | 1.10Å | |
| C08 | H21 | sing | 1.09Å | 1.10Å | |
| C04 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C17 | C22 | 120.6° | 120.2° |
| C14 | C17 | C18 | 119.5° | 120.1° |
| C17 | C14 | C15 | 127.1° | 126.0° |
| C17 | C14 | O13 | 125.2° | 125.9° |
| C22 | C17 | C18 | 119.9° | 119.7° |
| C17 | C22 | C21 | 120.0° | 119.8° |
| C17 | C22 | H6 | 120.0° | 120.0° |
| C17 | C18 | C19 | 120.1° | 119.8° |
| C17 | C18 | H12 | 119.9° | 120.1° |
| C16 | C12 | C11 | 127.4° | 125.7° |
| C16 | C12 | O13 | 107.8° | 108.7° |
| C12 | C16 | C15 | 108.0° | 107.0° |
| C12 | C16 | H2 | 126.0° | 126.5° |
| C11 | C12 | O13 | 124.8° | 125.7° |
| C12 | C11 | N10 | 107.9° | 109.5° |
| C12 | C11 | H10 | 109.9° | 109.5° |
| C12 | C11 | H11 | 109.8° | 109.5° |
| C12 | O13 | C14 | 108.6° | 109.4° |
| C15 | C14 | O13 | 107.7° | 108.1° |
| C14 | C15 | C16 | 107.9° | 106.7° |
| C14 | C15 | H1 | 126.0° | 126.6° |
| C16 | C15 | H1 | 126.0° | 126.6° |
| C15 | C16 | H2 | 126.0° | 126.5° |
| C20 | C19 | C18 | 119.8° | 120.2° |
| C19 | C20 | C21 | 120.3° | 120.3° |
| C20 | C19 | H3 | 120.1° | 119.9° |
| C19 | C20 | H4 | 119.8° | 119.9° |
| C18 | C19 | H3 | 120.1° | 120.0° |
| C19 | C18 | H12 | 119.9° | 120.1° |
| C20 | C21 | C22 | 119.8° | 120.2° |
| C21 | C20 | H4 | 119.8° | 119.9° |
| C20 | C21 | H5 | 120.1° | 119.9° |
| C22 | C21 | H5 | 120.1° | 119.9° |
| C21 | C22 | H6 | 120.0° | 120.1° |
| C24 | C23 | N02 | 120.5° | 120.0° |
| C24 | C23 | O25 | 119.5° | 120.0° |
| C23 | C24 | H7 | 109.5° | 109.4° |
| C23 | C24 | H8 | 109.5° | 109.5° |
| C23 | C24 | CL1 | 109.2° | 109.5° |
| N02 | C23 | O25 | 120.0° | 120.0° |
| C23 | N02 | C01 | 125.5° | 120.6° |
| C23 | N02 | C03 | 121.4° | 120.5° |
| C11 | N10 | C05 | 126.0° | 121.1° |
| C11 | N10 | C09 | 124.7° | 121.1° |
| N10 | C11 | H10 | 109.9° | 109.5° |
| N10 | C11 | H11 | 109.9° | 109.4° |
| C06 | C01 | N02 | 112.3° | 108.7° |
| C01 | C06 | C05 | 115.8° | 109.4° |
| C06 | C01 | H13 | 108.8° | 109.6° |
| C06 | C01 | H14 | 108.8° | 109.6° |
| C01 | C06 | H18 | 107.9° | 109.5° |
| C01 | C06 | H19 | 107.9° | 109.5° |
| C01 | N02 | C03 | 113.0° | 118.9° |
| N02 | C01 | H13 | 108.7° | 109.6° |
| N02 | C01 | H14 | 108.8° | 109.6° |
| C04 | C03 | N02 | 119.5° | 108.7° |
| C03 | C04 | C05 | 119.0° | 109.4° |
| C04 | C03 | H15 | 106.9° | 109.6° |
| C04 | C03 | H16 | 106.9° | 109.6° |
| C03 | C04 | H17 | 107.1° | 109.5° |
| C03 | C04 | H22 | 107.0° | 109.4° |
| N02 | C03 | H15 | 106.9° | 109.6° |
| N02 | C03 | H16 | 106.9° | 109.6° |
| C04 | C05 | C06 | 116.6° | 111.2° |
| C04 | C05 | N10 | 127.3° | 111.2° |
| C04 | C05 | S07 | 86.2° | 109.7° |
| C05 | C04 | H17 | 107.0° | 109.5° |
| C05 | C04 | H22 | 107.1° | 109.5° |
| C06 | C05 | N10 | 106.2° | 111.2° |
| C06 | C05 | S07 | 108.7° | 109.7° |
| C05 | C06 | H18 | 107.9° | 109.5° |
| C05 | C06 | H19 | 107.9° | 109.5° |
| N10 | C05 | S07 | 108.5° | 103.6° |
| C05 | N10 | C09 | 109.3° | 117.8° |
| C05 | S07 | C08 | 102.4° | 94.0° |
| C09 | C08 | S07 | 108.1° | 102.2° |
| C08 | C09 | N10 | 109.0° | 116.3° |
| C08 | C09 | O26 | 128.1° | 121.8° |
| C09 | C08 | H20 | 109.8° | 110.8° |
| C09 | C08 | H21 | 109.8° | 110.9° |
| S07 | C08 | H20 | 109.8° | 110.8° |
| S07 | C08 | H21 | 109.8° | 110.9° |
| N10 | C09 | O26 | 122.8° | 121.9° |
| H7 | C24 | H8 | 109.5° | 109.5° |
| H7 | C24 | CL1 | 109.5° | 109.5° |
| H8 | C24 | CL1 | 109.5° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.5° |
| H13 | C01 | H14 | 109.5° | 109.7° |
| H15 | C03 | H16 | 109.5° | 109.7° |
| H17 | C04 | H22 | 109.5° | 109.5° |
| H18 | C06 | H19 | 109.5° | 109.5° |
| H20 | C08 | H21 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C17 | C22 | C18 | 179.5° | 179.7° |
| C17 | C14 | O13 | C12 | 179.9° | 179.9° |
| C17 | C14 | C15 | O13 | 180.0° | 179.7° |
| C17 | C14 | C15 | C16 | 179.8° | 180.0° |
| C14 | C17 | C18 | C19 | 179.9° | 180.0° |
| C14 | C17 | C22 | C21 | 180.0° | 180.0° |
| C17 | C14 | C15 | H1 | 0.2° | 0.1° |
| C14 | C17 | C22 | H6 | 0.0° | 0.0° |
| C14 | C17 | C18 | H12 | 0.2° | 0.0° |
| C22 | C17 | C14 | C15 | 13.9° | 180.0° |
| C22 | C17 | C14 | O13 | 166.1° | 0.4° |
| C22 | C17 | C18 | C19 | 0.4° | 0.3° |
| C17 | C22 | C21 | C20 | 0.3° | 0.0° |
| C17 | C22 | C21 | H6 | 180.0° | 180.0° |
| C17 | C22 | C21 | H5 | 179.7° | 179.8° |
| C22 | C17 | C18 | H12 | 179.6° | 179.7° |
| C18 | C17 | C14 | C15 | 166.7° | 0.3° |
| C18 | C17 | C14 | O13 | 13.3° | 179.9° |
| C17 | C18 | C19 | C20 | 0.1° | 0.0° |
| C17 | C18 | C19 | H12 | 180.0° | 180.0° |
| C18 | C17 | C22 | C21 | 0.6° | 0.3° |
| C17 | C18 | C19 | H3 | 179.9° | 179.7° |
| C18 | C17 | C22 | H6 | 179.5° | 179.7° |
| C16 | C12 | C11 | O13 | 179.6° | 179.6° |
| C12 | C16 | C15 | C14 | 0.2° | 0.4° |
| C16 | C12 | O13 | C14 | 0.0° | 0.0° |
| C12 | C16 | C15 | H2 | 180.0° | 180.0° |
| C16 | C12 | C11 | N10 | 135.6° | 82.6° |
| C12 | C16 | C15 | H1 | 179.8° | 179.6° |
| C16 | C12 | C11 | H10 | 15.9° | 157.4° |
| C16 | C12 | C11 | H11 | 104.6° | 37.3° |
| C11 | C12 | O13 | C14 | 179.7° | 179.7° |
| C11 | C12 | C16 | C15 | 179.9° | 179.9° |
| C12 | C11 | N10 | H10 | 119.8° | 120.0° |
| C12 | C11 | N10 | H11 | 119.7° | 120.0° |
| C12 | C11 | N10 | C05 | 107.3° | 99.0° |
| C12 | C11 | N10 | C09 | 72.3° | 81.0° |
| C11 | C12 | C16 | H2 | 0.1° | 0.0° |
| C12 | C11 | H10 | H11 | 120.7° | 120.0° |
| C12 | O13 | C14 | C15 | 0.1° | 0.2° |
| O13 | C12 | C16 | C15 | 0.2° | 0.2° |
| O13 | C12 | C11 | N10 | 44.0° | 97.0° |
| O13 | C12 | C16 | H2 | 179.8° | 179.7° |
| O13 | C12 | C11 | H10 | 163.8° | 23.0° |
| O13 | C12 | C11 | H11 | 75.8° | 143.0° |
| C14 | C15 | C16 | H1 | 180.0° | 179.9° |
| C14 | C15 | C16 | H2 | 179.7° | 179.6° |
| O13 | C14 | C15 | C16 | 0.2° | 0.3° |
| O13 | C14 | C15 | H1 | 179.8° | 179.6° |
| C20 | C19 | C18 | H3 | 180.0° | 179.7° |
| C19 | C20 | C21 | H4 | 180.0° | 179.8° |
| C19 | C20 | C21 | C22 | 0.2° | 0.2° |
| C19 | C20 | C21 | H5 | 179.8° | 180.0° |
| C20 | C19 | C18 | H12 | 179.9° | 180.0° |
| C18 | C19 | C20 | C21 | 0.4° | 0.2° |
| C18 | C19 | C20 | H4 | 179.7° | 179.9° |
| C20 | C21 | C22 | H5 | 180.0° | 179.8° |
| C21 | C20 | C19 | H3 | 179.6° | 180.0° |
| C20 | C21 | C22 | H6 | 179.8° | 180.0° |
| C22 | C21 | C20 | H4 | 179.8° | 180.0° |
| C24 | C23 | N02 | O25 | 179.3° | 180.0° |
| C24 | C23 | N02 | C01 | 177.7° | 180.0° |
| C24 | C23 | N02 | C03 | 0.2° | 0.0° |
| C23 | C24 | H7 | H8 | 120.1° | 120.0° |
| C23 | C24 | H7 | CL1 | 119.7° | 120.0° |
| C23 | C24 | H8 | CL1 | 119.8° | 120.0° |
| C23 | N02 | C01 | C06 | 133.2° | 125.8° |
| C23 | N02 | C01 | C03 | 177.6° | 180.0° |
| C23 | N02 | C03 | C04 | 151.7° | 125.8° |
| N02 | C23 | C24 | H7 | 121.3° | 60.0° |
| N02 | C23 | C24 | H8 | 1.2° | 60.0° |
| N02 | C23 | C24 | CL1 | 118.8° | 180.0° |
| C23 | N02 | C01 | H13 | 106.3° | 6.0° |
| C23 | N02 | C01 | H14 | 12.8° | 114.5° |
| C23 | N02 | C03 | H15 | 30.3° | 114.5° |
| C23 | N02 | C03 | H16 | 86.8° | 6.0° |
| O25 | C23 | N02 | C01 | 1.6° | 0.0° |
| O25 | C23 | N02 | C03 | 179.0° | 180.0° |
| O25 | C23 | C24 | H7 | 59.4° | 120.0° |
| O25 | C23 | C24 | H8 | 179.5° | 120.0° |
| O25 | C23 | C24 | CL1 | 60.5° | 0.0° |
| C11 | N10 | C05 | C04 | 69.6° | 45.9° |
| C11 | N10 | C05 | C06 | 74.1° | 78.5° |
| C11 | N10 | C05 | C09 | 179.6° | 180.0° |
| C11 | N10 | C05 | S07 | 169.2° | 163.7° |
| C11 | N10 | C09 | C08 | 179.4° | 180.0° |
| C11 | N10 | C09 | O26 | 0.2° | 0.1° |
| N10 | C11 | H10 | H11 | 120.7° | 120.0° |
| C06 | C01 | N02 | H13 | 120.4° | 119.8° |
| C06 | C01 | N02 | H14 | 120.4° | 119.7° |
| C06 | C01 | N02 | C03 | 49.2° | 54.2° |
| C01 | C06 | C05 | C04 | 36.3° | 59.7° |
| C01 | C06 | C05 | H18 | 120.9° | 120.0° |
| C01 | C06 | C05 | H19 | 120.9° | 120.0° |
| C01 | C06 | C05 | N10 | 175.4° | 64.7° |
| C01 | C06 | C05 | S07 | 58.9° | 178.7° |
| C06 | C01 | H13 | H14 | 118.7° | 120.4° |
| C01 | C06 | H18 | H19 | 117.1° | 120.0° |
| C01 | N02 | C03 | C04 | 30.6° | 54.3° |
| N02 | C01 | C06 | C05 | 53.7° | 53.5° |
| N02 | C01 | H13 | H14 | 118.7° | 120.4° |
| C01 | N02 | C03 | H15 | 152.0° | 65.5° |
| C01 | N02 | C03 | H16 | 90.9° | 174.0° |
| N02 | C01 | C06 | H18 | 67.2° | 173.6° |
| N02 | C01 | C06 | H19 | 174.7° | 66.5° |
| C04 | C03 | N02 | H15 | 121.4° | 119.8° |
| C04 | C03 | N02 | H16 | 121.4° | 119.7° |
| C03 | C04 | C05 | H17 | 121.4° | 120.0° |
| C03 | C04 | C05 | H22 | 121.3° | 119.9° |
| C03 | C04 | C05 | C06 | 16.2° | 59.7° |
| C03 | C04 | C05 | N10 | 156.8° | 64.7° |
| C03 | C04 | C05 | S07 | 92.8° | 178.7° |
| C04 | C03 | H15 | H16 | 115.5° | 120.4° |
| C03 | C04 | H17 | H22 | 115.7° | 120.0° |
| N02 | C03 | C04 | C05 | 13.9° | 53.6° |
| C03 | N02 | C01 | H13 | 71.3° | 174.0° |
| C03 | N02 | C01 | H14 | 169.6° | 65.5° |
| N02 | C03 | H15 | H16 | 115.5° | 120.4° |
| N02 | C03 | C04 | H17 | 135.2° | 66.4° |
| N02 | C03 | C04 | H22 | 107.5° | 173.5° |
| C04 | C05 | C06 | N10 | 148.2° | 124.4° |
| C04 | C05 | C06 | S07 | 95.2° | 121.5° |
| C04 | C05 | N10 | S07 | 99.6° | 117.7° |
| C04 | C05 | S07 | C08 | 144.1° | 140.4° |
| C04 | C05 | N10 | C09 | 109.9° | 134.1° |
| C05 | C04 | C03 | H15 | 135.3° | 66.2° |
| C05 | C04 | C03 | H16 | 107.5° | 173.3° |
| C05 | C04 | H17 | H22 | 115.7° | 120.1° |
| C04 | C05 | C06 | H18 | 84.6° | 179.7° |
| C04 | C05 | C06 | H19 | 157.3° | 60.3° |
| C06 | C05 | N10 | S07 | 116.7° | 117.8° |
| C06 | C05 | S07 | C08 | 99.1° | 97.1° |
| C06 | C05 | N10 | C09 | 106.3° | 101.5° |
| C05 | C06 | C01 | H13 | 66.7° | 173.3° |
| C05 | C06 | C01 | H14 | 174.2° | 66.2° |
| C06 | C05 | C04 | H17 | 137.6° | 60.3° |
| C05 | C06 | H18 | H19 | 117.1° | 120.0° |
| C06 | C05 | C04 | H22 | 105.1° | 179.6° |
| C05 | N10 | C09 | C08 | 0.2° | 0.0° |
| N10 | C05 | S07 | C08 | 15.9° | 21.6° |
| C05 | N10 | C09 | O26 | 179.7° | 179.9° |
| C05 | N10 | C11 | H10 | 133.0° | 141.0° |
| C05 | N10 | C11 | H11 | 12.5° | 21.0° |
| N10 | C05 | C04 | H17 | 81.8° | 175.3° |
| N10 | C05 | C06 | H18 | 63.7° | 55.3° |
| N10 | C05 | C06 | H19 | 54.5° | 175.3° |
| N10 | C05 | C04 | H22 | 35.5° | 55.2° |
| C05 | S07 | C08 | C09 | 15.6° | 21.3° |
| S07 | C05 | N10 | C09 | 10.4° | 16.3° |
| S07 | C05 | C04 | H17 | 28.6° | 61.3° |
| S07 | C05 | C06 | H18 | 179.8° | 58.7° |
| S07 | C05 | C06 | H19 | 62.0° | 61.3° |
| C05 | S07 | C08 | H20 | 135.3° | 139.5° |
| C05 | S07 | C08 | H21 | 104.2° | 96.9° |
| S07 | C05 | C04 | H22 | 145.9° | 58.8° |
| C09 | C08 | S07 | H20 | 119.8° | 118.2° |
| C09 | C08 | S07 | H21 | 119.8° | 118.2° |
| C08 | C09 | N10 | O26 | 179.6° | 179.9° |
| C09 | C08 | H20 | H21 | 120.6° | 123.6° |
| S07 | C08 | C09 | N10 | 10.4° | 16.2° |
| S07 | C08 | C09 | O26 | 169.1° | 163.7° |
| S07 | C08 | H20 | H21 | 120.7° | 123.6° |
| C09 | N10 | C11 | H10 | 47.5° | 39.0° |
| C09 | N10 | C11 | H11 | 168.0° | 159.0° |
| N10 | C09 | C08 | H20 | 130.2° | 134.4° |
| N10 | C09 | C08 | H21 | 109.4° | 102.0° |
| O26 | C09 | C08 | H20 | 49.4° | 45.5° |
| O26 | C09 | C08 | H21 | 71.1° | 78.1° |
| H1 | C15 | C16 | H2 | 0.3° | 0.4° |
| H3 | C19 | C20 | H4 | 0.4° | 0.2° |
| H3 | C19 | C18 | H12 | 0.1° | 0.3° |
| H4 | C20 | C21 | H5 | 0.2° | 0.2° |
| H5 | C21 | C22 | H6 | 0.3° | 0.2° |
| H7 | C24 | H8 | CL1 | 120.1° | 120.0° |
| H13 | C01 | C06 | H18 | 172.4° | 66.7° |
| H13 | C01 | C06 | H19 | 54.3° | 53.3° |
| H14 | C01 | C06 | H18 | 53.2° | 53.8° |
| H14 | C01 | C06 | H19 | 64.9° | 173.8° |
| H15 | C03 | C04 | H17 | 103.4° | 173.8° |
| H15 | C03 | C04 | H22 | 13.9° | 53.8° |
| H16 | C03 | C04 | H17 | 13.8° | 53.3° |
| H16 | C03 | C04 | H22 | 131.1° | 66.7° |
