BON
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | B | sing | 1.43Å | 1.37Å | |
| O3 | B | sing | 1.43Å | 1.37Å | |
| B | C4 | sing | 1.57Å | 1.55Å | |
| C6 | C1 | doub | 1.39Å | 1.42Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.42Å | Aromatic |
| C1 | N2 | sing | 1.39Å | 1.44Å | |
| N1 | S1 | sing | 1.66Å | 1.58Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| N1 | HN1A | sing | 0.97Å | 1.00Å | |
| O1 | S1 | doub | 1.42Å | 1.43Å | |
| N2 | S1 | sing | 1.66Å | 1.64Å | |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| C3 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C4 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | O3 | sing | 1.44Å | 1.48Å | |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | O4 | sing | 1.44Å | 1.48Å | |
| C5 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | C7 | sing | 1.53Å | 1.53Å | |
| C8 | C7 | sing | 1.54Å | 1.62Å | |
| C7 | C10 | sing | 1.53Å | 1.53Å | |
| C12 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | C11 | sing | 1.53Å | 1.52Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | B | O3 | 112.8° | 104.9° |
| O4 | B | C4 | 123.5° | 127.5° |
| B | O4 | C8 | 107.2° | 104.7° |
| O3 | B | C4 | 123.7° | 127.6° |
| B | O3 | C7 | 107.5° | 104.7° |
| B | C4 | C3 | 120.8° | 120.1° |
| B | C4 | C5 | 119.5° | 120.0° |
| C6 | C1 | C2 | 119.5° | 120.1° |
| C6 | C1 | N2 | 117.7° | 119.9° |
| C1 | C6 | C5 | 120.1° | 120.1° |
| C1 | C6 | H6 | 119.9° | 120.0° |
| C2 | C1 | N2 | 122.8° | 119.9° |
| C1 | C2 | C3 | 119.5° | 120.0° |
| C1 | C2 | H2 | 120.3° | 120.0° |
| C1 | N2 | S1 | 129.4° | 120.0° |
| C1 | N2 | HN2 | 103.3° | 120.0° |
| S1 | N1 | HN1 | 109.5° | 120.0° |
| S1 | N1 | HN1A | 109.5° | 120.0° |
| N1 | S1 | O1 | 109.4° | 106.4° |
| N1 | S1 | N2 | 106.1° | 107.2° |
| N1 | S1 | O2 | 108.6° | 106.4° |
| HN1 | N1 | HN1A | 109.5° | 119.9° |
| O1 | S1 | N2 | 109.0° | 106.4° |
| O1 | S1 | O2 | 117.3° | 123.2° |
| N2 | S1 | O2 | 106.0° | 106.4° |
| S1 | N2 | HN2 | 103.3° | 120.0° |
| C3 | C2 | H2 | 120.2° | 120.0° |
| C2 | C3 | C4 | 120.5° | 119.9° |
| C2 | C3 | H3 | 119.7° | 120.0° |
| C4 | C3 | H3 | 119.7° | 120.0° |
| C3 | C4 | C5 | 119.6° | 119.9° |
| O3 | C7 | C9 | 106.8° | 110.4° |
| O3 | C7 | C8 | 102.7° | 104.8° |
| O3 | C7 | C10 | 106.7° | 110.4° |
| C4 | C5 | C6 | 120.7° | 119.9° |
| C4 | C5 | H5 | 119.7° | 120.0° |
| O4 | C8 | C7 | 102.8° | 104.8° |
| O4 | C8 | C12 | 107.0° | 110.4° |
| O4 | C8 | C11 | 106.1° | 110.4° |
| C6 | C5 | H5 | 119.7° | 120.1° |
| C5 | C6 | H6 | 119.9° | 119.9° |
| C9 | C7 | C8 | 116.3° | 110.5° |
| C9 | C7 | C10 | 107.5° | 110.4° |
| C7 | C9 | H9 | 109.5° | 109.5° |
| C7 | C9 | H9A | 109.5° | 109.5° |
| C7 | C9 | H9B | 109.5° | 109.4° |
| C8 | C7 | C10 | 116.0° | 110.2° |
| C7 | C8 | C12 | 116.1° | 110.4° |
| C7 | C8 | C11 | 115.7° | 110.3° |
| C7 | C10 | H10 | 109.5° | 109.4° |
| C7 | C10 | H10A | 109.5° | 109.5° |
| C7 | C10 | H10B | 109.5° | 109.5° |
| C12 | C8 | C11 | 108.3° | 110.4° |
| C8 | C12 | H12 | 109.5° | 109.5° |
| C8 | C12 | H12A | 109.4° | 109.5° |
| C8 | C12 | H12B | 109.5° | 109.5° |
| C8 | C11 | H11 | 109.5° | 109.5° |
| C8 | C11 | H11A | 109.5° | 109.5° |
| C8 | C11 | H11B | 109.5° | 109.5° |
| H9 | C9 | H9A | 109.5° | 109.5° |
| H9 | C9 | H9B | 109.5° | 109.5° |
| H9A | C9 | H9B | 109.5° | 109.4° |
| H10 | C10 | H10A | 109.5° | 109.4° |
| H10 | C10 | H10B | 109.5° | 109.5° |
| H10A | C10 | H10B | 109.5° | 109.5° |
| H11 | C11 | H11A | 109.5° | 109.4° |
| H11 | C11 | H11B | 109.4° | 109.5° |
| H11A | C11 | H11B | 109.4° | 109.5° |
| H12 | C12 | H12A | 109.5° | 109.4° |
| H12 | C12 | H12B | 109.5° | 109.4° |
| H12A | C12 | H12B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | B | O3 | C4 | 177.9° | 179.8° |
| O4 | B | C4 | C3 | 27.2° | 0.3° |
| O4 | B | O3 | C7 | 27.4° | 39.3° |
| O4 | B | C4 | C5 | 152.1° | 179.7° |
| B | O4 | C8 | C7 | 15.2° | 23.6° |
| B | O4 | C8 | C12 | 107.5° | 142.5° |
| B | O4 | C8 | C11 | 137.1° | 95.1° |
| O3 | B | C4 | C3 | 155.1° | 180.0° |
| O3 | B | C4 | C5 | 25.6° | 0.0° |
| O3 | B | O4 | C8 | 27.4° | 39.4° |
| B | O3 | C7 | C9 | 107.7° | 142.6° |
| B | O3 | C7 | C8 | 15.1° | 23.6° |
| B | O3 | C7 | C10 | 137.6° | 95.1° |
| B | C4 | C3 | C2 | 178.9° | 180.0° |
| B | C4 | C3 | C5 | 179.3° | 180.0° |
| B | C4 | C3 | H3 | 1.1° | 0.0° |
| C4 | B | O3 | C7 | 150.4° | 140.4° |
| C4 | B | O4 | C8 | 150.5° | 140.4° |
| B | C4 | C5 | C6 | 178.9° | 179.7° |
| B | C4 | C5 | H5 | 1.1° | 0.0° |
| C6 | C1 | C2 | N2 | 179.3° | 179.7° |
| C6 | C1 | N2 | S1 | 163.5° | 44.7° |
| C6 | C1 | C2 | C3 | 0.4° | 0.2° |
| C6 | C1 | C2 | H2 | 179.6° | 179.7° |
| C6 | C1 | N2 | HN2 | 76.5° | 135.3° |
| C1 | C6 | C5 | C4 | 0.0° | 0.6° |
| C1 | C6 | C5 | H6 | 180.0° | 179.4° |
| C1 | C6 | C5 | H5 | 180.0° | 179.7° |
| C2 | C1 | N2 | S1 | 17.2° | 135.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C2 | C1 | N2 | HN2 | 102.8° | 45.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.1° |
| C1 | C2 | C3 | H3 | 180.0° | 179.9° |
| C2 | C1 | C6 | C5 | 0.4° | 0.6° |
| C2 | C1 | C6 | H6 | 179.6° | 180.0° |
| C1 | N2 | S1 | N1 | 152.1° | 65.0° |
| C1 | N2 | S1 | O1 | 34.4° | 178.5° |
| C1 | N2 | S1 | HN2 | 120.0° | 180.0° |
| C1 | N2 | S1 | O2 | 92.6° | 48.5° |
| N2 | C1 | C2 | C3 | 178.9° | 180.0° |
| N2 | C1 | C2 | H2 | 1.1° | 0.1° |
| N2 | C1 | C6 | C5 | 179.0° | 179.7° |
| N2 | C1 | C6 | H6 | 1.0° | 0.3° |
| S1 | N1 | HN1 | HN1A | 120.0° | 180.0° |
| N1 | S1 | O1 | N2 | 115.6° | 114.1° |
| N1 | S1 | O1 | O2 | 124.1° | 122.9° |
| N1 | S1 | N2 | O2 | 115.3° | 113.5° |
| N1 | S1 | N2 | HN2 | 32.1° | 115.0° |
| HN1 | N1 | S1 | O1 | 180.0° | 156.5° |
| HN1 | N1 | S1 | N2 | 62.6° | 90.0° |
| HN1 | N1 | S1 | O2 | 51.0° | 23.6° |
| HN1A | N1 | S1 | O1 | 60.0° | 23.6° |
| HN1A | N1 | S1 | N2 | 177.4° | 90.0° |
| HN1A | N1 | S1 | O2 | 69.1° | 156.5° |
| O1 | S1 | N2 | O2 | 127.1° | 132.9° |
| O1 | S1 | N2 | HN2 | 85.6° | 1.5° |
| O2 | S1 | N2 | HN2 | 147.4° | 131.5° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| H2 | C2 | C3 | C4 | 180.0° | 180.0° |
| H2 | C2 | C3 | H3 | 0.0° | 0.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.3° |
| C3 | C4 | C5 | H5 | 179.6° | 180.0° |
| H3 | C3 | C4 | C5 | 179.6° | 180.0° |
| O3 | C7 | C8 | O4 | 0.1° | 0.0° |
| O3 | C7 | C9 | C8 | 113.9° | 115.5° |
| O3 | C7 | C9 | C10 | 114.1° | 122.4° |
| O3 | C7 | C8 | C10 | 115.9° | 118.8° |
| O3 | C7 | C8 | C12 | 116.3° | 118.9° |
| O3 | C7 | C8 | C11 | 115.2° | 118.8° |
| O3 | C7 | C9 | H9 | 180.0° | 58.5° |
| O3 | C7 | C9 | H9A | 60.0° | 178.5° |
| O3 | C7 | C9 | H9B | 60.0° | 61.5° |
| O3 | C7 | C10 | H10 | 180.0° | 61.5° |
| O3 | C7 | C10 | H10A | 60.0° | 178.6° |
| O3 | C7 | C10 | H10B | 60.0° | 58.5° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| O4 | C8 | C7 | C9 | 116.3° | 118.9° |
| O4 | C8 | C7 | C12 | 116.4° | 118.9° |
| O4 | C8 | C7 | C11 | 115.2° | 118.8° |
| O4 | C8 | C7 | C10 | 115.8° | 118.8° |
| O4 | C8 | C12 | C11 | 114.0° | 122.4° |
| O4 | C8 | C11 | H11 | 180.0° | 58.5° |
| O4 | C8 | C11 | H11A | 60.0° | 178.5° |
| O4 | C8 | C11 | H11B | 60.0° | 61.5° |
| O4 | C8 | C12 | H12 | 180.0° | 61.5° |
| O4 | C8 | C12 | H12A | 60.0° | 178.6° |
| O4 | C8 | C12 | H12B | 60.0° | 58.5° |
| H5 | C5 | C6 | H6 | 0.0° | 0.3° |
| C9 | C7 | C8 | C10 | 127.9° | 122.3° |
| C9 | C7 | C8 | C12 | 0.1° | 0.0° |
| C9 | C7 | C8 | C11 | 128.6° | 122.3° |
| C7 | C9 | H9 | H9A | 120.0° | 120.0° |
| C7 | C9 | H9 | H9B | 120.0° | 120.0° |
| C7 | C9 | H9A | H9B | 120.0° | 119.9° |
| C9 | C7 | C10 | H10 | 65.8° | 60.8° |
| C9 | C7 | C10 | H10A | 174.2° | 59.1° |
| C9 | C7 | C10 | H10B | 54.2° | 179.2° |
| C7 | C8 | C12 | C11 | 132.0° | 122.2° |
| C8 | C7 | C9 | H9 | 66.1° | 56.9° |
| C8 | C7 | C9 | H9A | 173.9° | 63.1° |
| C8 | C7 | C9 | H9B | 53.9° | 177.0° |
| C8 | C7 | C10 | H10 | 66.4° | 176.8° |
| C8 | C7 | C10 | H10A | 53.6° | 63.3° |
| C8 | C7 | C10 | H10B | 173.6° | 56.8° |
| C7 | C8 | C11 | H11 | 66.7° | 56.8° |
| C7 | C8 | C11 | H11A | 173.3° | 63.2° |
| C7 | C8 | C11 | H11B | 53.3° | 176.8° |
| C7 | C8 | C12 | H12 | 65.9° | 176.9° |
| C7 | C8 | C12 | H12A | 54.0° | 63.2° |
| C7 | C8 | C12 | H12B | 174.1° | 56.9° |
| C10 | C7 | C8 | C12 | 127.8° | 122.3° |
| C10 | C7 | C8 | C11 | 0.7° | 0.0° |
| C10 | C7 | C9 | H9 | 65.8° | 179.1° |
| C10 | C7 | C9 | H9A | 54.1° | 59.1° |
| C10 | C7 | C9 | H9B | 174.2° | 60.8° |
| C7 | C10 | H10 | H10A | 120.0° | 120.0° |
| C7 | C10 | H10 | H10B | 120.0° | 120.0° |
| C7 | C10 | H10A | H10B | 120.0° | 120.1° |
| C12 | C8 | C11 | H11 | 65.5° | 179.1° |
| C12 | C8 | C11 | H11A | 54.5° | 59.1° |
| C12 | C8 | C11 | H11B | 174.5° | 60.9° |
| C8 | C12 | H12 | H12A | 120.0° | 120.0° |
| C8 | C12 | H12 | H12B | 120.0° | 120.0° |
| C8 | C12 | H12A | H12B | 120.0° | 120.1° |
| C8 | C11 | H11 | H11A | 120.0° | 120.0° |
| C8 | C11 | H11 | H11B | 120.0° | 120.0° |
| C8 | C11 | H11A | H11B | 120.0° | 120.0° |
| C11 | C8 | C12 | H12 | 66.1° | 60.9° |
| C11 | C8 | C12 | H12A | 174.0° | 59.0° |
| C11 | C8 | C12 | H12B | 53.9° | 179.1° |
| H9 | C9 | H9A | H9B | 120.0° | 120.0° |
| H10 | C10 | H10A | H10B | 120.0° | 120.0° |
| H11 | C11 | H11A | H11B | 120.0° | 120.0° |
| H12 | C12 | H12A | H12B | 120.0° | 119.9° |
