2JX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C2 | doub | 1.71Å | 1.77Å | |
| C2 | N6 | sing | 1.35Å | 1.28Å | |
| C2 | N3 | sing | 1.35Å | 1.37Å | |
| N6 | N5 | sing | 1.40Å | 1.47Å | |
| N3 | C4 | sing | 1.37Å | 1.37Å | |
| N5 | C4 | doub | 1.29Å | 1.26Å | |
| C4 | C7 | sing | 1.51Å | 1.54Å | |
| C7 | C8 | sing | 1.53Å | 1.41Å | |
| C7 | O12 | sing | 1.43Å | 1.65Å | |
| C8 | O9 | sing | 1.43Å | 1.47Å | |
| O12 | C11 | sing | 1.36Å | 1.43Å | |
| O9 | C10 | sing | 1.36Å | 1.47Å | |
| C11 | C10 | sing | 1.39Å | 1.42Å | Aromatic |
| C11 | C13 | doub | 1.39Å | 1.35Å | Aromatic |
| C10 | C16 | doub | 1.39Å | 1.45Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.46Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.44Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.45Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| N6 | H2 | sing | 0.97Å | 1.00Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | C2 | N6 | 136.0° | 126.3° |
| S1 | C2 | N3 | 110.8° | 126.3° |
| N6 | C2 | N3 | 113.2° | 107.4° |
| C2 | N6 | N5 | 107.2° | 107.3° |
| C2 | N6 | H2 | 126.4° | 126.4° |
| C2 | N3 | C4 | 99.9° | 108.3° |
| C2 | N3 | H1 | 130.0° | 125.9° |
| N6 | N5 | C4 | 101.5° | 108.1° |
| N5 | N6 | H2 | 126.4° | 126.3° |
| N3 | C4 | N5 | 118.2° | 108.8° |
| N3 | C4 | C7 | 116.7° | 125.6° |
| C4 | N3 | H1 | 130.1° | 125.8° |
| N5 | C4 | C7 | 125.1° | 125.6° |
| C4 | C7 | C8 | 120.9° | 109.7° |
| C4 | C7 | O12 | 103.5° | 109.8° |
| C4 | C7 | H3 | 107.1° | 109.7° |
| C8 | C7 | O12 | 109.8° | 108.2° |
| C7 | C8 | O9 | 120.2° | 108.3° |
| C8 | C7 | H3 | 108.6° | 109.7° |
| C7 | C8 | H4 | 106.7° | 109.7° |
| C7 | C8 | H5 | 106.7° | 109.7° |
| C7 | O12 | C11 | 111.9° | 116.7° |
| O12 | C7 | H3 | 105.9° | 109.8° |
| C8 | O9 | C10 | 112.0° | 116.7° |
| O9 | C8 | H4 | 106.7° | 109.7° |
| O9 | C8 | H5 | 106.7° | 109.7° |
| O12 | C11 | C10 | 116.2° | 120.7° |
| O12 | C11 | C13 | 123.1° | 119.4° |
| O9 | C10 | C11 | 117.5° | 120.8° |
| O9 | C10 | C16 | 121.4° | 119.4° |
| C10 | C11 | C13 | 120.7° | 119.9° |
| C11 | C10 | C16 | 121.1° | 119.8° |
| C11 | C13 | C14 | 121.6° | 120.0° |
| C11 | C13 | H6 | 119.2° | 120.0° |
| C10 | C16 | C15 | 118.6° | 120.1° |
| C10 | C16 | H9 | 120.7° | 120.0° |
| C13 | C14 | C15 | 119.2° | 120.1° |
| C14 | C13 | H6 | 119.2° | 120.0° |
| C13 | C14 | H7 | 120.4° | 119.9° |
| C16 | C15 | C14 | 118.8° | 120.1° |
| C16 | C15 | H8 | 120.6° | 119.9° |
| C15 | C16 | H9 | 120.7° | 120.0° |
| C15 | C14 | H7 | 120.4° | 120.0° |
| C14 | C15 | H8 | 120.6° | 119.9° |
| H4 | C8 | H5 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C2 | N6 | N3 | 179.9° | 179.8° |
| S1 | C2 | N6 | N5 | 179.9° | 179.8° |
| S1 | C2 | N3 | C4 | 179.9° | 179.7° |
| S1 | C2 | N3 | H1 | 0.1° | 0.2° |
| S1 | C2 | N6 | H2 | 0.1° | 0.3° |
| C2 | N6 | N5 | H2 | 180.0° | 180.0° |
| N6 | C2 | N3 | C4 | 0.0° | 0.0° |
| C2 | N6 | N5 | C4 | 0.1° | 0.0° |
| N6 | C2 | N3 | H1 | 180.0° | 179.9° |
| N3 | C2 | N6 | N5 | 0.1° | 0.0° |
| C2 | N3 | C4 | H1 | 180.0° | 179.9° |
| C2 | N3 | C4 | N5 | 0.0° | 0.1° |
| C2 | N3 | C4 | C7 | 179.7° | 180.0° |
| N3 | C2 | N6 | H2 | 179.9° | 180.0° |
| N6 | N5 | C4 | N3 | 0.1° | 0.1° |
| N6 | N5 | C4 | C7 | 179.7° | 180.0° |
| N3 | C4 | N5 | C7 | 179.6° | 179.9° |
| N3 | C4 | C7 | C8 | 0.2° | 165.1° |
| N3 | C4 | C7 | O12 | 123.1° | 76.2° |
| N3 | C4 | C7 | H3 | 125.2° | 44.5° |
| N5 | C4 | C7 | C8 | 179.4° | 15.0° |
| N5 | C4 | C7 | O12 | 57.3° | 103.7° |
| N5 | C4 | N3 | H1 | 180.0° | 180.0° |
| C4 | N5 | N6 | H2 | 179.9° | 180.0° |
| N5 | C4 | C7 | H3 | 54.4° | 135.6° |
| C4 | C7 | C8 | O12 | 120.3° | 119.7° |
| C4 | C7 | C8 | H3 | 124.3° | 120.6° |
| C4 | C7 | O12 | H3 | 112.5° | 120.7° |
| C4 | C7 | C8 | O9 | 122.7° | 179.4° |
| C4 | C7 | O12 | C11 | 176.2° | 166.0° |
| C7 | C4 | N3 | H1 | 0.3° | 0.1° |
| C4 | C7 | C8 | H4 | 1.2° | 59.8° |
| C4 | C7 | C8 | H5 | 115.8° | 60.9° |
| C8 | C7 | O12 | H3 | 117.1° | 119.6° |
| C7 | C8 | O9 | H4 | 121.5° | 119.7° |
| C7 | C8 | O9 | H5 | 121.5° | 119.7° |
| C8 | C7 | O12 | C11 | 45.8° | 46.3° |
| C7 | C8 | O9 | C10 | 40.9° | 46.1° |
| C7 | C8 | H4 | H5 | 115.2° | 120.6° |
| O12 | C7 | C8 | O9 | 2.4° | 59.7° |
| C7 | O12 | C11 | C10 | 44.7° | 17.3° |
| C7 | O12 | C11 | C13 | 135.3° | 162.8° |
| O12 | C7 | C8 | H4 | 119.1° | 60.0° |
| O12 | C7 | C8 | H5 | 123.9° | 179.4° |
| C8 | O9 | C10 | C11 | 43.9° | 17.1° |
| C8 | O9 | C10 | C16 | 135.8° | 162.9° |
| O9 | C8 | C7 | H3 | 113.0° | 60.0° |
| O9 | C8 | H4 | H5 | 115.1° | 120.6° |
| O12 | C11 | C10 | O9 | 0.2° | 0.3° |
| O12 | C11 | C10 | C13 | 180.0° | 179.9° |
| O12 | C11 | C10 | C16 | 179.8° | 179.7° |
| O12 | C11 | C13 | C14 | 179.6° | 179.7° |
| C11 | O12 | C7 | H3 | 71.3° | 73.4° |
| O12 | C11 | C13 | H6 | 0.4° | 0.2° |
| O9 | C10 | C11 | C16 | 179.7° | 180.0° |
| O9 | C10 | C11 | C13 | 179.9° | 179.8° |
| O9 | C10 | C16 | C15 | 179.9° | 179.9° |
| C10 | O9 | C8 | H4 | 162.4° | 73.6° |
| C10 | O9 | C8 | H5 | 80.6° | 165.8° |
| O9 | C10 | C16 | H9 | 0.1° | 0.1° |
| C10 | C11 | C13 | C14 | 0.4° | 0.1° |
| C11 | C10 | C16 | C15 | 0.4° | 0.1° |
| C10 | C11 | C13 | H6 | 179.6° | 179.9° |
| C11 | C10 | C16 | H9 | 179.6° | 179.9° |
| C13 | C11 | C10 | C16 | 0.2° | 0.2° |
| C11 | C13 | C14 | H6 | 180.0° | 180.0° |
| C11 | C13 | C14 | C15 | 0.7° | 0.0° |
| C11 | C13 | C14 | H7 | 179.3° | 180.0° |
| C10 | C16 | C15 | H9 | 180.0° | 180.0° |
| C10 | C16 | C15 | C14 | 0.1° | 0.0° |
| C10 | C16 | C15 | H8 | 179.9° | 179.9° |
| C13 | C14 | C15 | C16 | 0.5° | 0.1° |
| C13 | C14 | C15 | H7 | 180.0° | 180.0° |
| C13 | C14 | C15 | H8 | 179.5° | 180.0° |
| C16 | C15 | C14 | H8 | 180.0° | 179.9° |
| C16 | C15 | C14 | H7 | 179.6° | 180.0° |
| C15 | C14 | C13 | H6 | 179.3° | 180.0° |
| C14 | C15 | C16 | H9 | 179.9° | 180.0° |
| H3 | C7 | C8 | H4 | 125.5° | 179.6° |
| H3 | C7 | C8 | H5 | 8.5° | 59.7° |
| H6 | C13 | C14 | H7 | 0.7° | 0.0° |
| H7 | C14 | C15 | H8 | 0.5° | 0.0° |
| H8 | C15 | C16 | H9 | 0.1° | 0.1° |
