J0D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | N15 | sing | 1.47Å | 1.45Å | |
| C14 | N15 | doub | 1.31Å | 1.32Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| N15 | C16 | sing | 1.34Å | 1.36Å | Aromatic |
| C13 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| S09 | C08 | sing | 1.77Å | 1.72Å | |
| S09 | C10 | sing | 1.77Å | 1.69Å | |
| C07 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.40Å | 1.43Å | Aromatic |
| C16 | C21 | sing | 1.41Å | 1.36Å | Aromatic |
| C08 | C03 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C21 | sing | 1.47Å | 1.42Å | Aromatic |
| C12 | C11 | sing | 1.42Å | 1.54Å | |
| C17 | C18 | sing | 1.36Å | 1.38Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C20 | doub | 1.40Å | 1.42Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.33Å | |
| C10 | N02 | sing | 1.37Å | 1.32Å | |
| C03 | N02 | sing | 1.38Å | 1.40Å | |
| C03 | C04 | doub | 1.40Å | 1.41Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| N02 | C01 | sing | 1.47Å | 1.45Å | |
| C20 | C19 | sing | 1.37Å | 1.39Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C07 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | N15 | C14 | 119.0° | 118.7° |
| C22 | N15 | C16 | 119.5° | 118.8° |
| N15 | C22 | H16 | 109.5° | 109.5° |
| N15 | C22 | H17 | 109.5° | 109.4° |
| N15 | C22 | H18 | 109.5° | 109.5° |
| N15 | C14 | C13 | 119.9° | 122.7° |
| C14 | N15 | C16 | 121.5° | 122.5° |
| N15 | C14 | H11 | 120.0° | 118.7° |
| C14 | C13 | C12 | 120.4° | 119.4° |
| C14 | C13 | H10 | 119.8° | 120.3° |
| C13 | C14 | H11 | 120.0° | 118.6° |
| N15 | C16 | C17 | 118.2° | 121.1° |
| N15 | C16 | C21 | 121.7° | 119.9° |
| C13 | C12 | C21 | 118.1° | 117.1° |
| C13 | C12 | C11 | 123.7° | 121.5° |
| C12 | C13 | H10 | 119.8° | 120.3° |
| C08 | S09 | C10 | 98.7° | 94.9° |
| S09 | C08 | C07 | 136.4° | 132.0° |
| S09 | C08 | C03 | 103.3° | 106.5° |
| S09 | C10 | C11 | 129.8° | 127.0° |
| S09 | C10 | N02 | 106.3° | 105.9° |
| C08 | C07 | C06 | 119.3° | 119.9° |
| C07 | C08 | C03 | 120.3° | 121.5° |
| C08 | C07 | H7 | 120.4° | 120.1° |
| C07 | C06 | C05 | 120.4° | 119.5° |
| C07 | C06 | H6 | 119.8° | 120.3° |
| C06 | C07 | H7 | 120.3° | 120.0° |
| C17 | C16 | C21 | 120.2° | 118.9° |
| C16 | C17 | C18 | 120.1° | 119.8° |
| C16 | C17 | H12 | 119.9° | 120.1° |
| C16 | C21 | C12 | 118.4° | 118.4° |
| C16 | C21 | C20 | 119.8° | 120.0° |
| C08 | C03 | N02 | 115.0° | 114.8° |
| C08 | C03 | C04 | 120.4° | 117.6° |
| C21 | C12 | C11 | 118.2° | 121.4° |
| C12 | C21 | C20 | 121.8° | 121.7° |
| C12 | C11 | C10 | 128.2° | 120.0° |
| C12 | C11 | H8 | 115.9° | 120.0° |
| C17 | C18 | C19 | 119.7° | 121.0° |
| C18 | C17 | H12 | 119.9° | 120.1° |
| C17 | C18 | H13 | 120.2° | 119.5° |
| C06 | C05 | C04 | 120.2° | 120.8° |
| C06 | C05 | H5 | 119.9° | 119.6° |
| C05 | C06 | H6 | 119.8° | 120.3° |
| C21 | C20 | C19 | 119.9° | 119.6° |
| C21 | C20 | H15 | 120.0° | 120.2° |
| C11 | C10 | N02 | 123.9° | 127.0° |
| C10 | C11 | H8 | 115.9° | 120.0° |
| C10 | N02 | C03 | 116.8° | 117.9° |
| C10 | N02 | C01 | 122.4° | 121.1° |
| N02 | C03 | C04 | 124.6° | 127.6° |
| C03 | N02 | C01 | 120.8° | 121.1° |
| C03 | C04 | C05 | 119.4° | 120.7° |
| C03 | C04 | H4 | 120.3° | 119.6° |
| C18 | C19 | C20 | 120.4° | 120.8° |
| C19 | C18 | H13 | 120.2° | 119.5° |
| C18 | C19 | H14 | 119.8° | 119.6° |
| C05 | C04 | H4 | 120.3° | 119.6° |
| C04 | C05 | H5 | 119.9° | 119.6° |
| N02 | C01 | H1 | 109.5° | 109.4° |
| N02 | C01 | H2 | 109.4° | 109.5° |
| N02 | C01 | H3 | 109.5° | 109.5° |
| C20 | C19 | H14 | 119.8° | 119.6° |
| C19 | C20 | H15 | 120.0° | 120.2° |
| H1 | C01 | H2 | 109.5° | 109.4° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H16 | C22 | H17 | 109.5° | 109.5° |
| H16 | C22 | H18 | 109.4° | 109.5° |
| H17 | C22 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | N15 | C14 | C16 | 180.0° | 179.8° |
| C22 | N15 | C14 | C13 | 179.7° | 180.0° |
| C22 | N15 | C16 | C17 | 0.0° | 0.2° |
| C22 | N15 | C16 | C21 | 179.9° | 179.8° |
| C22 | N15 | C14 | H11 | 0.3° | 0.0° |
| N15 | C22 | H16 | H17 | 120.0° | 120.0° |
| N15 | C22 | H16 | H18 | 120.0° | 120.0° |
| N15 | C22 | H17 | H18 | 120.0° | 120.0° |
| N15 | C14 | C13 | H11 | 180.0° | 180.0° |
| N15 | C14 | C13 | C12 | 0.7° | 0.0° |
| C14 | N15 | C16 | C17 | 179.9° | 180.0° |
| C14 | N15 | C16 | C21 | 0.1° | 0.4° |
| N15 | C14 | C13 | H10 | 179.3° | 180.0° |
| C14 | N15 | C22 | H16 | 180.0° | 90.0° |
| C14 | N15 | C22 | H17 | 60.0° | 150.0° |
| C14 | N15 | C22 | H18 | 60.0° | 30.0° |
| C13 | C14 | N15 | C16 | 0.4° | 0.2° |
| C14 | C13 | C12 | H10 | 180.0° | 180.0° |
| C14 | C13 | C12 | C21 | 0.7° | 0.0° |
| C14 | C13 | C12 | C11 | 179.5° | 179.7° |
| N15 | C16 | C17 | C21 | 180.0° | 179.6° |
| N15 | C16 | C21 | C12 | 0.1° | 0.4° |
| N15 | C16 | C17 | C18 | 179.9° | 179.5° |
| N15 | C16 | C21 | C20 | 180.0° | 179.6° |
| C16 | N15 | C14 | H11 | 179.6° | 179.8° |
| N15 | C16 | C17 | H12 | 0.2° | 0.5° |
| C16 | N15 | C22 | H16 | 0.0° | 90.2° |
| C16 | N15 | C22 | H17 | 120.1° | 29.8° |
| C16 | N15 | C22 | H18 | 120.0° | 149.8° |
| C13 | C12 | C21 | C16 | 0.4° | 0.2° |
| C13 | C12 | C21 | C11 | 179.8° | 179.7° |
| C13 | C12 | C21 | C20 | 179.7° | 179.8° |
| C13 | C12 | C11 | C10 | 1.2° | 28.8° |
| C13 | C12 | C11 | H8 | 178.8° | 151.2° |
| C12 | C13 | C14 | H11 | 179.3° | 180.0° |
| S09 | C08 | C07 | C03 | 179.7° | 179.4° |
| S09 | C08 | C07 | C06 | 179.8° | 180.0° |
| C08 | S09 | C10 | C11 | 179.6° | 179.9° |
| C08 | S09 | C10 | N02 | 0.1° | 0.1° |
| S09 | C08 | C03 | N02 | 0.2° | 0.2° |
| S09 | C08 | C03 | C04 | 180.0° | 179.9° |
| S09 | C08 | C07 | H7 | 0.2° | 0.7° |
| C10 | S09 | C08 | C07 | 180.0° | 179.4° |
| C10 | S09 | C08 | C03 | 0.2° | 0.0° |
| S09 | C10 | C11 | C12 | 0.6° | 6.9° |
| S09 | C10 | C11 | N02 | 179.7° | 179.7° |
| S09 | C10 | N02 | C03 | 0.0° | 0.3° |
| S09 | C10 | N02 | C01 | 179.7° | 179.8° |
| S09 | C10 | C11 | H8 | 179.4° | 173.1° |
| C08 | C07 | C06 | H7 | 180.0° | 179.4° |
| C08 | C07 | C06 | C05 | 0.0° | 0.3° |
| C07 | C08 | C03 | N02 | 180.0° | 179.7° |
| C07 | C08 | C03 | C04 | 0.1° | 0.6° |
| C08 | C07 | C06 | H6 | 180.0° | 179.7° |
| C06 | C07 | C08 | C03 | 0.1° | 0.6° |
| C07 | C06 | C05 | H6 | 180.0° | 180.0° |
| C07 | C06 | C05 | C04 | 0.0° | 0.0° |
| C07 | C06 | C05 | H5 | 180.0° | 180.0° |
| C17 | C16 | C21 | C12 | 179.9° | 180.0° |
| C16 | C17 | C18 | H12 | 180.0° | 180.0° |
| C17 | C16 | C21 | C20 | 0.0° | 0.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C16 | C17 | C18 | H13 | 179.9° | 180.0° |
| C16 | C21 | C12 | C20 | 179.9° | 180.0° |
| C16 | C21 | C12 | C11 | 179.8° | 180.0° |
| C21 | C16 | C17 | C18 | 0.1° | 0.0° |
| C16 | C21 | C20 | C19 | 0.1° | 0.0° |
| C21 | C16 | C17 | H12 | 179.9° | 180.0° |
| C16 | C21 | C20 | H15 | 179.9° | 180.0° |
| C08 | C03 | N02 | C10 | 0.2° | 0.3° |
| C08 | C03 | N02 | C04 | 179.8° | 179.8° |
| C08 | C03 | C04 | C05 | 0.1° | 0.2° |
| C08 | C03 | N02 | C01 | 179.8° | 179.8° |
| C08 | C03 | C04 | H4 | 179.9° | 179.7° |
| C03 | C08 | C07 | H7 | 179.9° | 180.0° |
| C21 | C12 | C11 | C10 | 179.0° | 151.5° |
| C12 | C21 | C20 | C19 | 180.0° | 180.0° |
| C21 | C12 | C11 | H8 | 1.0° | 28.5° |
| C21 | C12 | C13 | H10 | 179.3° | 180.0° |
| C12 | C21 | C20 | H15 | 0.0° | 0.0° |
| C11 | C12 | C21 | C20 | 0.1° | 0.0° |
| C12 | C11 | C10 | H8 | 180.0° | 180.0° |
| C12 | C11 | C10 | N02 | 179.6° | 173.4° |
| C11 | C12 | C13 | H10 | 0.4° | 0.3° |
| C17 | C18 | C19 | H13 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.0° |
| C17 | C18 | C19 | H14 | 179.9° | 180.0° |
| C06 | C05 | C04 | C03 | 0.0° | 0.1° |
| C06 | C05 | C04 | H5 | 180.0° | 180.0° |
| C06 | C05 | C04 | H4 | 180.0° | 180.0° |
| C05 | C06 | C07 | H7 | 180.0° | 179.7° |
| C21 | C20 | C19 | C18 | 0.1° | 0.0° |
| C21 | C20 | C19 | H15 | 180.0° | 180.0° |
| C21 | C20 | C19 | H14 | 179.8° | 180.0° |
| C11 | C10 | N02 | C03 | 179.8° | 180.0° |
| C11 | C10 | N02 | C01 | 0.5° | 0.1° |
| C10 | N02 | C03 | C01 | 179.7° | 179.9° |
| C10 | N02 | C03 | C04 | 180.0° | 179.9° |
| C10 | N02 | C01 | H1 | 180.0° | 90.0° |
| C10 | N02 | C01 | H2 | 60.0° | 29.9° |
| C10 | N02 | C01 | H3 | 60.0° | 149.9° |
| N02 | C10 | C11 | H8 | 0.3° | 6.6° |
| N02 | C03 | C04 | C05 | 179.9° | 180.0° |
| C03 | N02 | C01 | H1 | 0.3° | 90.1° |
| C03 | N02 | C01 | H2 | 120.4° | 150.0° |
| C03 | N02 | C01 | H3 | 119.7° | 30.0° |
| N02 | C03 | C04 | H4 | 0.1° | 0.1° |
| C03 | C04 | C05 | H4 | 180.0° | 179.9° |
| C04 | C03 | N02 | C01 | 0.3° | 0.0° |
| C03 | C04 | C05 | H5 | 180.0° | 179.9° |
| C18 | C19 | C20 | H14 | 180.0° | 179.9° |
| C19 | C18 | C17 | H12 | 179.9° | 180.0° |
| C18 | C19 | C20 | H15 | 179.9° | 180.0° |
| C04 | C05 | C06 | H6 | 180.0° | 180.0° |
| N02 | C01 | H1 | H2 | 120.0° | 120.0° |
| N02 | C01 | H1 | H3 | 120.0° | 120.0° |
| N02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C20 | C19 | C18 | H13 | 179.9° | 180.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.1° |
| H4 | C04 | C05 | H5 | 0.0° | 0.0° |
| H5 | C05 | C06 | H6 | 0.0° | 0.0° |
| H6 | C06 | C07 | H7 | 0.0° | 0.3° |
| H10 | C13 | C14 | H11 | 0.6° | 0.0° |
| H12 | C17 | C18 | H13 | 0.1° | 0.0° |
| H13 | C18 | C19 | H14 | 0.1° | 0.1° |
| H14 | C19 | C20 | H15 | 0.1° | 0.0° |
| H16 | C22 | H17 | H18 | 120.0° | 120.0° |
