CJA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | C07 | sing | 1.52Å | 1.54Å | |
| C08 | C09 | sing | 1.50Å | 1.52Å | |
| C07 | C06 | sing | 1.52Å | 1.50Å | |
| C10 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | N11 | sing | 1.33Å | 1.34Å | Aromatic |
| C09 | C22 | sing | 1.40Å | 1.41Å | Aromatic |
| O16 | C15 | doub | 1.21Å | 1.20Å | |
| C06 | C05 | doub | 1.32Å | 1.37Å | Aromatic |
| C06 | C23 | sing | 1.47Å | 1.43Å | Aromatic |
| C05 | S04 | sing | 1.75Å | 1.71Å | Aromatic |
| N11 | C12 | doub | 1.33Å | 1.36Å | Aromatic |
| C22 | C23 | sing | 1.48Å | 1.46Å | |
| C22 | N21 | doub | 1.32Å | 1.34Å | Aromatic |
| C23 | C03 | doub | 1.36Å | 1.40Å | Aromatic |
| S04 | C03 | sing | 1.76Å | 1.72Å | Aromatic |
| C03 | S02 | sing | 1.76Å | 1.78Å | |
| C12 | N21 | sing | 1.33Å | 1.35Å | Aromatic |
| C12 | S13 | sing | 1.76Å | 1.78Å | |
| C18 | C17 | sing | 1.53Å | 1.49Å | |
| C15 | C17 | sing | 1.51Å | 1.55Å | |
| C15 | C14 | sing | 1.51Å | 1.56Å | |
| C20 | C17 | sing | 1.53Å | 1.55Å | |
| S02 | C01 | sing | 1.81Å | 1.77Å | |
| S13 | C14 | sing | 1.81Å | 1.79Å | |
| C17 | C19 | sing | 1.53Å | 1.53Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.08Å | 1.08Å | |
| C07 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| C08 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C08 | C09 | 116.1° | 113.1° |
| C08 | C07 | C06 | 114.2° | 109.4° |
| C08 | C07 | H9 | 108.3° | 109.5° |
| C08 | C07 | H10 | 108.3° | 109.5° |
| C07 | C08 | H11 | 107.8° | 108.8° |
| C07 | C08 | H12 | 107.8° | 108.8° |
| C08 | C09 | C10 | 119.8° | 120.6° |
| C08 | C09 | C22 | 120.3° | 121.8° |
| C09 | C08 | H11 | 107.8° | 108.7° |
| C09 | C08 | H12 | 107.8° | 108.7° |
| C07 | C06 | C05 | 126.4° | 126.4° |
| C07 | C06 | C23 | 121.8° | 120.2° |
| C06 | C07 | H9 | 108.3° | 109.5° |
| C06 | C07 | H10 | 108.3° | 109.5° |
| C09 | C10 | N11 | 119.5° | 119.2° |
| C10 | C09 | C22 | 119.9° | 117.6° |
| C09 | C10 | H1 | 120.3° | 120.4° |
| C10 | N11 | C12 | 120.0° | 121.5° |
| N11 | C10 | H1 | 120.3° | 120.4° |
| C09 | C22 | C23 | 121.1° | 117.4° |
| C09 | C22 | N21 | 118.2° | 120.3° |
| O16 | C15 | C17 | 117.9° | 120.0° |
| O16 | C15 | C14 | 119.5° | 120.0° |
| C05 | C06 | C23 | 111.7° | 113.4° |
| C06 | C05 | S04 | 112.2° | 111.5° |
| C06 | C05 | H8 | 123.9° | 124.2° |
| C06 | C23 | C22 | 119.8° | 119.3° |
| C06 | C23 | C03 | 113.0° | 113.0° |
| C05 | S04 | C03 | 93.2° | 92.0° |
| S04 | C05 | H8 | 123.9° | 124.2° |
| N11 | C12 | N21 | 121.5° | 121.4° |
| N11 | C12 | S13 | 118.9° | 119.3° |
| C23 | C22 | N21 | 120.7° | 122.3° |
| C22 | C23 | C03 | 127.2° | 127.7° |
| C22 | N21 | C12 | 120.9° | 119.9° |
| C23 | C03 | S04 | 109.9° | 110.1° |
| C23 | C03 | S02 | 130.1° | 125.0° |
| S04 | C03 | S02 | 120.0° | 124.9° |
| C03 | S02 | C01 | 106.1° | 100.0° |
| N21 | C12 | S13 | 119.7° | 119.3° |
| C12 | S13 | C14 | 110.1° | 100.0° |
| C18 | C17 | C15 | 108.4° | 109.5° |
| C18 | C17 | C20 | 108.7° | 109.5° |
| C18 | C17 | C19 | 109.3° | 109.4° |
| C17 | C18 | H15 | 109.5° | 109.5° |
| C17 | C18 | H16 | 109.5° | 109.5° |
| C17 | C18 | H17 | 109.4° | 109.4° |
| C17 | C15 | C14 | 122.5° | 120.0° |
| C15 | C17 | C20 | 108.1° | 109.5° |
| C15 | C17 | C19 | 112.3° | 109.5° |
| C15 | C14 | S13 | 110.1° | 109.5° |
| C15 | C14 | H13 | 109.3° | 109.5° |
| C15 | C14 | H14 | 109.3° | 109.6° |
| C20 | C17 | C19 | 109.9° | 109.5° |
| C17 | C20 | H2 | 109.5° | 109.5° |
| C17 | C20 | H3 | 109.4° | 109.5° |
| C17 | C20 | H4 | 109.5° | 109.5° |
| S02 | C01 | H5 | 109.5° | 109.5° |
| S02 | C01 | H6 | 109.5° | 109.5° |
| S02 | C01 | H7 | 109.5° | 109.5° |
| S13 | C14 | H13 | 109.3° | 109.5° |
| S13 | C14 | H14 | 109.3° | 109.5° |
| C17 | C19 | H18 | 109.5° | 109.4° |
| C17 | C19 | H19 | 109.5° | 109.5° |
| C17 | C19 | H20 | 109.4° | 109.5° |
| H2 | C20 | H3 | 109.4° | 109.5° |
| H2 | C20 | H4 | 109.5° | 109.4° |
| H3 | C20 | H4 | 109.5° | 109.5° |
| H5 | C01 | H6 | 109.5° | 109.4° |
| H5 | C01 | H7 | 109.5° | 109.4° |
| H6 | C01 | H7 | 109.5° | 109.4° |
| H9 | C07 | H10 | 109.5° | 109.5° |
| H11 | C08 | H12 | 109.5° | 108.6° |
| H13 | C14 | H14 | 109.5° | 109.4° |
| H15 | C18 | H16 | 109.5° | 109.5° |
| H15 | C18 | H17 | 109.5° | 109.5° |
| H16 | C18 | H17 | 109.5° | 109.4° |
| H18 | C19 | H19 | 109.4° | 109.5° |
| H18 | C19 | H20 | 109.4° | 109.5° |
| H19 | C19 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C08 | C09 | H11 | 120.9° | 120.9° |
| C07 | C08 | C09 | H12 | 121.0° | 121.0° |
| C08 | C07 | C06 | H9 | 120.7° | 120.0° |
| C08 | C07 | C06 | H10 | 120.7° | 120.0° |
| C07 | C08 | C09 | C10 | 159.3° | 144.6° |
| C07 | C08 | C09 | C22 | 20.9° | 36.6° |
| C08 | C07 | C06 | C05 | 159.7° | 147.6° |
| C08 | C07 | C06 | C23 | 20.5° | 33.1° |
| C08 | C07 | H9 | H10 | 117.9° | 120.0° |
| C07 | C08 | H11 | H12 | 117.0° | 118.3° |
| C09 | C08 | C07 | C06 | 29.9° | 48.9° |
| C08 | C09 | C10 | C22 | 179.7° | 178.9° |
| C08 | C09 | C10 | N11 | 179.8° | 177.6° |
| C08 | C09 | C22 | C23 | 0.1° | 3.0° |
| C08 | C09 | C22 | N21 | 179.8° | 175.8° |
| C08 | C09 | C10 | H1 | 0.2° | 2.6° |
| C09 | C08 | C07 | H9 | 90.8° | 71.1° |
| C09 | C08 | C07 | H10 | 150.6° | 168.9° |
| C09 | C08 | H11 | H12 | 117.0° | 118.1° |
| C07 | C06 | C05 | C23 | 179.8° | 179.3° |
| C07 | C06 | C05 | S04 | 179.7° | 178.9° |
| C07 | C06 | C23 | C22 | 0.3° | 1.4° |
| C07 | C06 | C23 | C03 | 179.9° | 178.8° |
| C07 | C06 | C05 | H8 | 0.3° | 1.1° |
| C06 | C07 | H9 | H10 | 117.8° | 120.0° |
| C06 | C07 | C08 | H11 | 91.0° | 169.8° |
| C06 | C07 | C08 | H12 | 150.9° | 72.1° |
| C09 | C10 | N11 | H1 | 180.0° | 179.8° |
| C09 | C10 | N11 | C12 | 0.1° | 0.8° |
| C10 | C09 | C22 | C23 | 179.9° | 178.1° |
| C10 | C09 | C22 | N21 | 0.1° | 3.0° |
| C10 | C09 | C08 | H11 | 79.7° | 23.6° |
| C10 | C09 | C08 | H12 | 38.4° | 94.4° |
| N11 | C10 | C09 | C22 | 0.1° | 1.3° |
| C10 | N11 | C12 | N21 | 0.1° | 1.3° |
| C10 | N11 | C12 | S13 | 179.9° | 178.9° |
| C09 | C22 | C23 | C06 | 10.8° | 15.2° |
| C09 | C22 | C23 | N21 | 179.9° | 178.8° |
| C09 | C22 | C23 | C03 | 169.0° | 164.6° |
| C09 | C22 | N21 | C12 | 0.1° | 2.7° |
| C22 | C09 | C10 | H1 | 179.9° | 178.5° |
| C22 | C09 | C08 | H11 | 100.0° | 157.6° |
| C22 | C09 | C08 | H12 | 141.9° | 84.4° |
| O16 | C15 | C17 | C18 | 61.0° | 120.0° |
| O16 | C15 | C17 | C14 | 179.9° | 179.9° |
| O16 | C15 | C17 | C20 | 56.7° | 120.0° |
| O16 | C15 | C14 | S13 | 21.7° | 0.0° |
| O16 | C15 | C17 | C19 | 178.1° | 0.1° |
| O16 | C15 | C14 | H13 | 98.4° | 120.0° |
| O16 | C15 | C14 | H14 | 141.8° | 120.0° |
| C06 | C05 | S04 | H8 | 180.0° | 180.0° |
| C05 | C06 | C23 | C22 | 180.0° | 179.3° |
| C05 | C06 | C23 | C03 | 0.1° | 0.6° |
| C06 | C05 | S04 | C03 | 0.1° | 0.1° |
| C05 | C06 | C07 | H9 | 79.6° | 92.4° |
| C05 | C06 | C07 | H10 | 39.0° | 27.6° |
| C23 | C06 | C05 | S04 | 0.0° | 0.4° |
| C06 | C23 | C22 | C03 | 179.9° | 179.8° |
| C06 | C23 | C22 | N21 | 169.3° | 166.0° |
| C06 | C23 | C03 | S04 | 0.1° | 0.4° |
| C06 | C23 | C03 | S02 | 179.9° | 179.5° |
| C23 | C06 | C05 | H8 | 179.9° | 179.6° |
| C23 | C06 | C07 | H9 | 100.1° | 86.8° |
| C23 | C06 | C07 | H10 | 141.3° | 153.2° |
| C05 | S04 | C03 | C23 | 0.1° | 0.2° |
| C05 | S04 | C03 | S02 | 179.9° | 179.8° |
| N11 | C12 | N21 | C22 | 0.1° | 0.5° |
| N11 | C12 | N21 | S13 | 179.8° | 179.9° |
| N11 | C12 | S13 | C14 | 177.9° | 0.1° |
| C12 | N11 | C10 | H1 | 180.0° | 179.4° |
| C22 | C23 | C03 | S04 | 180.0° | 179.4° |
| C22 | C23 | C03 | S02 | 0.3° | 0.7° |
| C23 | C22 | N21 | C12 | 180.0° | 178.5° |
| N21 | C22 | C23 | C03 | 10.9° | 14.2° |
| C22 | N21 | C12 | S13 | 180.0° | 179.3° |
| C23 | C03 | S04 | S02 | 179.8° | 180.0° |
| C23 | C03 | S02 | C01 | 172.7° | 180.0° |
| S04 | C03 | S02 | C01 | 7.0° | 0.0° |
| C03 | S04 | C05 | H8 | 179.9° | 179.9° |
| C03 | S02 | C01 | H5 | 180.0° | 60.0° |
| C03 | S02 | C01 | H6 | 60.0° | 60.0° |
| C03 | S02 | C01 | H7 | 60.0° | 180.0° |
| N21 | C12 | S13 | C14 | 2.0° | 180.0° |
| C12 | S13 | C14 | C15 | 101.1° | 179.9° |
| C12 | S13 | C14 | H13 | 19.0° | 59.9° |
| C12 | S13 | C14 | H14 | 138.8° | 60.0° |
| C18 | C17 | C15 | C20 | 117.7° | 120.0° |
| C18 | C17 | C15 | C19 | 120.9° | 120.0° |
| C18 | C17 | C15 | C14 | 118.9° | 60.1° |
| C18 | C17 | C20 | C19 | 119.6° | 119.9° |
| C18 | C17 | C20 | H2 | 180.0° | 60.1° |
| C18 | C17 | C20 | H3 | 60.0° | 60.0° |
| C18 | C17 | C20 | H4 | 60.0° | 180.0° |
| C17 | C18 | H15 | H16 | 120.0° | 120.0° |
| C17 | C18 | H15 | H17 | 120.0° | 120.0° |
| C17 | C18 | H16 | H17 | 120.0° | 120.0° |
| C18 | C17 | C19 | H18 | 180.0° | 180.0° |
| C18 | C17 | C19 | H19 | 60.0° | 60.0° |
| C18 | C17 | C19 | H20 | 60.0° | 60.0° |
| C15 | C17 | C20 | C19 | 122.9° | 120.0° |
| C17 | C15 | C14 | S13 | 158.5° | 180.0° |
| C15 | C17 | C20 | H2 | 62.5° | 59.9° |
| C15 | C17 | C20 | H3 | 177.5° | 180.0° |
| C15 | C17 | C20 | H4 | 57.5° | 60.0° |
| C17 | C15 | C14 | H13 | 81.4° | 60.0° |
| C17 | C15 | C14 | H14 | 38.4° | 59.9° |
| C15 | C17 | C18 | H15 | 180.0° | 60.0° |
| C15 | C17 | C18 | H16 | 60.0° | 180.0° |
| C15 | C17 | C18 | H17 | 60.0° | 60.0° |
| C15 | C17 | C19 | H18 | 59.6° | 60.1° |
| C15 | C17 | C19 | H19 | 60.4° | 180.0° |
| C15 | C17 | C19 | H20 | 179.6° | 60.0° |
| C14 | C15 | C17 | C20 | 123.5° | 59.9° |
| C15 | C14 | S13 | H13 | 120.1° | 120.0° |
| C15 | C14 | S13 | H14 | 120.1° | 120.1° |
| C14 | C15 | C17 | C19 | 2.0° | 180.0° |
| C15 | C14 | H13 | H14 | 119.7° | 120.1° |
| C17 | C20 | H2 | H3 | 120.0° | 120.1° |
| C17 | C20 | H2 | H4 | 120.0° | 120.0° |
| C17 | C20 | H3 | H4 | 120.0° | 120.0° |
| C20 | C17 | C18 | H15 | 62.7° | 180.0° |
| C20 | C17 | C18 | H16 | 177.3° | 60.0° |
| C20 | C17 | C18 | H17 | 57.3° | 60.0° |
| C20 | C17 | C19 | H18 | 60.8° | 60.0° |
| C20 | C17 | C19 | H19 | 179.2° | 60.0° |
| C20 | C17 | C19 | H20 | 59.2° | 180.0° |
| S02 | C01 | H5 | H6 | 120.0° | 120.0° |
| S02 | C01 | H5 | H7 | 120.0° | 120.1° |
| S02 | C01 | H6 | H7 | 120.0° | 120.0° |
| S13 | C14 | H13 | H14 | 119.7° | 119.9° |
| C19 | C17 | C20 | H2 | 60.4° | 180.0° |
| C19 | C17 | C20 | H3 | 59.6° | 60.0° |
| C19 | C17 | C20 | H4 | 179.6° | 60.1° |
| C19 | C17 | C18 | H15 | 57.3° | 60.0° |
| C19 | C17 | C18 | H16 | 62.7° | 60.0° |
| C19 | C17 | C18 | H17 | 177.3° | 180.0° |
| C17 | C19 | H18 | H19 | 120.0° | 120.0° |
| C17 | C19 | H18 | H20 | 120.0° | 120.0° |
| C17 | C19 | H19 | H20 | 120.0° | 120.0° |
| H2 | C20 | H3 | H4 | 120.0° | 119.9° |
| H5 | C01 | H6 | H7 | 120.0° | 119.9° |
| H9 | C07 | C08 | H11 | 148.3° | 49.8° |
| H9 | C07 | C08 | H12 | 30.2° | 168.0° |
| H10 | C07 | C08 | H11 | 29.7° | 70.2° |
| H10 | C07 | C08 | H12 | 88.4° | 47.9° |
| H15 | C18 | H16 | H17 | 120.0° | 120.0° |
| H18 | C19 | H19 | H20 | 120.0° | 120.0° |
