ZJ5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| O11 | B9 | sing | 1.37Å | 1.46Å | |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | B9 | sing | 1.56Å | 1.57Å | |
| C17 | C7 | sing | 1.51Å | 1.51Å | |
| B9 | O8 | sing | 1.38Å | 1.45Å | |
| B9 | O10 | sing | 1.37Å | 1.48Å | |
| C7 | O8 | sing | 1.44Å | 1.42Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | N5 | sing | 1.46Å | 1.47Å | |
| N5 | S2 | sing | 1.66Å | 1.62Å | |
| S2 | C1 | sing | 1.81Å | 1.75Å | |
| S2 | O3 | doub | 1.42Å | 1.43Å | |
| S2 | O4 | doub | 1.42Å | 1.43Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C6 | H6B | sing | 1.09Å | 1.10Å | |
| C1 | H1C | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| N5 | H5 | sing | 0.97Å | 1.00Å | |
| O10 | H10 | sing | 0.97Å | 0.95Å | |
| O11 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 120.2° | 120.0° |
| C14 | C15 | C16 | 120.1° | 120.1° |
| C14 | C15 | H15 | 120.0° | 120.0° |
| C15 | C14 | H14 | 119.9° | 120.0° |
| C14 | C13 | C12 | 120.8° | 119.8° |
| C14 | C13 | H13 | 119.6° | 120.1° |
| C13 | C14 | H14 | 119.9° | 120.0° |
| C15 | C16 | C17 | 119.3° | 119.8° |
| C16 | C15 | H15 | 119.9° | 119.9° |
| C15 | C16 | H16 | 120.3° | 120.1° |
| C13 | C12 | C17 | 118.0° | 120.2° |
| C13 | C12 | B9 | 135.7° | 133.6° |
| C12 | C13 | H13 | 119.6° | 120.2° |
| O11 | B9 | C12 | 117.2° | 110.2° |
| O11 | B9 | O8 | 106.8° | 110.2° |
| O11 | B9 | O10 | 104.9° | 110.2° |
| B9 | O11 | H11 | 109.5° | 114.0° |
| C16 | C17 | C12 | 121.6° | 120.1° |
| C16 | C17 | C7 | 126.9° | 133.5° |
| C17 | C16 | H16 | 120.3° | 120.1° |
| C17 | C12 | B9 | 106.3° | 106.2° |
| C12 | C17 | C7 | 111.5° | 106.4° |
| C12 | B9 | O8 | 104.4° | 105.9° |
| C12 | B9 | O10 | 115.3° | 110.1° |
| C17 | C7 | O8 | 104.8° | 106.5° |
| C17 | C7 | C6 | 115.2° | 110.1° |
| C17 | C7 | H7 | 108.1° | 110.1° |
| O8 | B9 | O10 | 107.6° | 110.2° |
| B9 | O8 | C7 | 112.7° | 106.0° |
| B9 | O10 | H10 | 109.5° | 114.0° |
| O8 | C7 | C6 | 111.4° | 110.0° |
| O8 | C7 | H7 | 109.2° | 110.0° |
| C7 | C6 | N5 | 114.2° | 109.5° |
| C7 | C6 | H6A | 108.2° | 109.4° |
| C7 | C6 | H6B | 108.2° | 109.4° |
| C6 | C7 | H7 | 107.9° | 110.0° |
| C6 | N5 | S2 | 113.9° | 120.0° |
| N5 | C6 | H6A | 108.3° | 109.5° |
| N5 | C6 | H6B | 108.3° | 109.5° |
| C6 | N5 | H5 | 108.3° | 120.0° |
| N5 | S2 | C1 | 107.9° | 104.4° |
| N5 | S2 | O3 | 106.7° | 104.3° |
| N5 | S2 | O4 | 107.3° | 104.3° |
| S2 | N5 | H5 | 108.4° | 120.0° |
| C1 | S2 | O3 | 107.8° | 110.6° |
| C1 | S2 | O4 | 108.1° | 110.5° |
| S2 | C1 | H1C | 109.5° | 109.5° |
| S2 | C1 | H1B | 109.4° | 109.5° |
| S2 | C1 | H1A | 109.5° | 109.5° |
| O3 | S2 | O4 | 118.6° | 121.0° |
| H6A | C6 | H6B | 109.5° | 109.5° |
| H1C | C1 | H1B | 109.5° | 109.4° |
| H1C | C1 | H1A | 109.5° | 109.5° |
| H1B | C1 | H1A | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H14 | 180.0° | 179.7° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 0.1° | 0.3° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | C14 | C13 | H13 | 179.9° | 179.7° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| C13 | C14 | C15 | C16 | 0.0° | 0.2° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C14 | C13 | C12 | C17 | 0.3° | 0.1° |
| C14 | C13 | C12 | B9 | 178.5° | 179.7° |
| C13 | C14 | C15 | H15 | 180.0° | 179.8° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C12 | 0.2° | 0.2° |
| C15 | C16 | C17 | C7 | 179.3° | 179.9° |
| C16 | C15 | C14 | H14 | 180.0° | 180.0° |
| C13 | C12 | B9 | O11 | 59.5° | 79.1° |
| C13 | C12 | C17 | C16 | 0.4° | 0.1° |
| C13 | C12 | C17 | B9 | 179.1° | 179.8° |
| C13 | C12 | C17 | C7 | 179.2° | 179.9° |
| C13 | C12 | B9 | O8 | 177.3° | 161.8° |
| C13 | C12 | B9 | O10 | 64.8° | 42.7° |
| C12 | C13 | C14 | H14 | 179.9° | 180.0° |
| O11 | B9 | C12 | C17 | 119.4° | 101.1° |
| O11 | B9 | C12 | O8 | 117.8° | 119.1° |
| O11 | B9 | C12 | O10 | 124.3° | 121.8° |
| O11 | B9 | O8 | O10 | 112.2° | 121.8° |
| O11 | B9 | O8 | C7 | 129.2° | 90.2° |
| O11 | B9 | O10 | H10 | 180.0° | 60.3° |
| C16 | C17 | C12 | C7 | 179.6° | 179.8° |
| C16 | C17 | C12 | B9 | 178.8° | 180.0° |
| C16 | C17 | C7 | O8 | 176.1° | 162.6° |
| C16 | C17 | C7 | C6 | 61.0° | 43.3° |
| C17 | C16 | C15 | H15 | 179.9° | 180.0° |
| C16 | C17 | C7 | H7 | 59.7° | 78.2° |
| C17 | C12 | B9 | O8 | 1.6° | 18.0° |
| C17 | C12 | B9 | O10 | 116.3° | 137.1° |
| C12 | C17 | C7 | O8 | 4.3° | 17.7° |
| C12 | C17 | C7 | C6 | 118.5° | 137.0° |
| C17 | C12 | C13 | H13 | 179.7° | 179.9° |
| C12 | C17 | C16 | H16 | 179.8° | 179.8° |
| C12 | C17 | C7 | H7 | 120.7° | 101.6° |
| B9 | C12 | C17 | C7 | 1.7° | 0.2° |
| C12 | B9 | O8 | O10 | 123.0° | 119.1° |
| C12 | B9 | O8 | C7 | 4.5° | 29.0° |
| B9 | C12 | C13 | H13 | 1.5° | 0.3° |
| C12 | B9 | O10 | H10 | 49.5° | 178.0° |
| C12 | B9 | O11 | H11 | 180.0° | 177.9° |
| C17 | C7 | O8 | B9 | 5.4° | 29.6° |
| C17 | C7 | O8 | C6 | 125.3° | 119.3° |
| C17 | C7 | O8 | H7 | 115.6° | 119.3° |
| C17 | C7 | C6 | H7 | 120.8° | 121.5° |
| C17 | C7 | C6 | N5 | 6.5° | 180.0° |
| C17 | C7 | C6 | H6A | 127.2° | 60.0° |
| C17 | C7 | C6 | H6B | 114.2° | 59.9° |
| C7 | C17 | C16 | H16 | 0.7° | 0.0° |
| B9 | O8 | C7 | C6 | 119.8° | 148.9° |
| B9 | O8 | C7 | H7 | 121.0° | 89.7° |
| O8 | B9 | O10 | H10 | 66.5° | 61.5° |
| O8 | B9 | O11 | H11 | 63.5° | 61.4° |
| O10 | B9 | O8 | C7 | 118.5° | 148.0° |
| O10 | B9 | O11 | H11 | 50.6° | 60.3° |
| O8 | C7 | C6 | H7 | 119.9° | 121.4° |
| O8 | C7 | C6 | N5 | 125.8° | 62.9° |
| O8 | C7 | C6 | H6A | 113.5° | 57.1° |
| O8 | C7 | C6 | H6B | 5.1° | 177.0° |
| C7 | C6 | N5 | H6A | 120.7° | 120.0° |
| C7 | C6 | N5 | H6B | 120.7° | 120.0° |
| C7 | C6 | N5 | S2 | 137.3° | 165.0° |
| C7 | C6 | H6A | H6B | 117.8° | 119.9° |
| C7 | C6 | N5 | H5 | 16.6° | 15.0° |
| C6 | N5 | S2 | H5 | 120.6° | 180.0° |
| C6 | N5 | S2 | C1 | 94.6° | 65.0° |
| C6 | N5 | S2 | O3 | 149.8° | 51.1° |
| C6 | N5 | S2 | O4 | 21.8° | 179.0° |
| N5 | C6 | H6A | H6B | 117.9° | 120.1° |
| N5 | C6 | C7 | H7 | 114.3° | 58.5° |
| N5 | S2 | C1 | O3 | 114.9° | 111.6° |
| N5 | S2 | C1 | O4 | 115.8° | 111.6° |
| N5 | S2 | O3 | O4 | 121.1° | 116.7° |
| S2 | N5 | C6 | H6A | 102.0° | 45.0° |
| S2 | N5 | C6 | H6B | 16.6° | 75.0° |
| N5 | S2 | C1 | H1C | 180.0° | 60.0° |
| N5 | S2 | C1 | H1B | 60.0° | 180.0° |
| N5 | S2 | C1 | H1A | 60.0° | 60.0° |
| C1 | S2 | O3 | O4 | 123.2° | 131.5° |
| S2 | C1 | H1C | H1B | 120.0° | 120.0° |
| S2 | C1 | H1C | H1A | 120.0° | 120.0° |
| S2 | C1 | H1B | H1A | 120.0° | 120.0° |
| C1 | S2 | N5 | H5 | 26.1° | 115.0° |
| O3 | S2 | C1 | H1C | 65.1° | 171.7° |
| O3 | S2 | C1 | H1B | 174.8° | 68.4° |
| O3 | S2 | C1 | H1A | 54.9° | 51.6° |
| O3 | S2 | N5 | H5 | 89.5° | 128.9° |
| O4 | S2 | C1 | H1C | 64.2° | 51.6° |
| O4 | S2 | C1 | H1B | 55.8° | 68.4° |
| O4 | S2 | C1 | H1A | 175.8° | 171.6° |
| O4 | S2 | N5 | H5 | 142.4° | 1.1° |
| H15 | C15 | C14 | H14 | 0.0° | 0.1° |
| H15 | C15 | C16 | H16 | 0.1° | 0.1° |
| H13 | C13 | C14 | H14 | 0.1° | 0.0° |
| H6A | C6 | C7 | H7 | 6.4° | 178.5° |
| H6A | C6 | N5 | H5 | 137.3° | 135.0° |
| H6B | C6 | C7 | H7 | 125.0° | 61.6° |
| H6B | C6 | N5 | H5 | 104.0° | 105.0° |
| H1C | C1 | H1B | H1A | 120.0° | 120.0° |
