SZI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C04 | C03 | doub | 1.39Å | 1.40Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | doub | 1.39Å | 1.38Å | Aromatic |
| F01 | C15 | sing | 1.40Å | 1.37Å | |
| C02 | C01 | doub | 1.40Å | 1.38Å | Aromatic |
| C06 | C01 | sing | 1.40Å | 1.37Å | Aromatic |
| C06 | N02 | sing | 1.38Å | 1.25Å | Aromatic |
| C01 | N01 | sing | 1.36Å | 1.53Å | Aromatic |
| C07 | N02 | sing | 1.46Å | 1.47Å | |
| C07 | C08 | sing | 1.51Å | 1.53Å | |
| N02 | C10 | sing | 1.37Å | 1.31Å | Aromatic |
| C15 | F03 | sing | 1.40Å | 1.39Å | |
| C15 | C09 | sing | 1.51Å | 1.54Å | |
| C15 | F02 | sing | 1.40Å | 1.38Å | |
| C08 | C09 | doub | 1.38Å | 1.40Å | Aromatic |
| C08 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | N01 | doub | 1.31Å | 1.42Å | Aromatic |
| C10 | S01 | sing | 1.76Å | 1.81Å | |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C16 | sing | 1.51Å | 1.53Å | |
| F19 | C16 | sing | 1.40Å | 1.37Å | |
| S01 | C17 | sing | 1.81Å | 1.81Å | |
| C16 | F18 | sing | 1.40Å | 1.38Å | |
| C16 | F17 | sing | 1.40Å | 1.36Å | |
| C17 | B | sing | 1.60Å | 1.64Å | |
| O1 | B | sing | 1.37Å | 1.66Å | |
| B | O2 | sing | 1.37Å | 1.67Å | |
| O2 | H1 | sing | 0.97Å | 0.95Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| O1 | H3 | sing | 0.97Å | 0.95Å | |
| C02 | H4 | sing | 1.08Å | 1.08Å | |
| C03 | H5 | sing | 1.08Å | 1.08Å | |
| C04 | H6 | sing | 1.08Å | 1.08Å | |
| C05 | H7 | sing | 1.08Å | 1.08Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C07 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| B | O3 | sing | 1.37Å | 1.65Å | |
| O3 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | C04 | C05 | 119.4° | 120.4° |
| C04 | C03 | C02 | 120.4° | 120.5° |
| C04 | C03 | H5 | 119.8° | 119.8° |
| C03 | C04 | H6 | 120.3° | 119.7° |
| C04 | C05 | C06 | 119.6° | 119.9° |
| C05 | C04 | H6 | 120.3° | 119.9° |
| C04 | C05 | H7 | 120.2° | 120.1° |
| C03 | C02 | C01 | 118.7° | 119.8° |
| C03 | C02 | H4 | 120.7° | 120.1° |
| C02 | C03 | H5 | 119.8° | 119.7° |
| C05 | C06 | C01 | 120.2° | 119.9° |
| C05 | C06 | N02 | 131.8° | 133.9° |
| C06 | C05 | H7 | 120.2° | 120.1° |
| F01 | C15 | F03 | 108.3° | 109.5° |
| F01 | C15 | C09 | 111.0° | 109.5° |
| F01 | C15 | F02 | 109.5° | 109.5° |
| C02 | C01 | C06 | 121.7° | 119.5° |
| C02 | C01 | N01 | 129.5° | 133.3° |
| C01 | C02 | H4 | 120.6° | 120.1° |
| C01 | C06 | N02 | 108.0° | 106.2° |
| C06 | C01 | N01 | 108.8° | 107.2° |
| C06 | N02 | C07 | 122.4° | 126.4° |
| C06 | N02 | C10 | 114.4° | 107.2° |
| C01 | N01 | C10 | 97.1° | 109.6° |
| N02 | C07 | C08 | 110.7° | 109.5° |
| C07 | N02 | C10 | 123.2° | 126.3° |
| N02 | C07 | H8 | 109.2° | 109.5° |
| N02 | C07 | H9 | 109.2° | 109.5° |
| C07 | C08 | C09 | 121.6° | 120.0° |
| C07 | C08 | C14 | 118.8° | 120.0° |
| C08 | C07 | H8 | 109.1° | 109.5° |
| C08 | C07 | H9 | 109.1° | 109.5° |
| N02 | C10 | N01 | 111.8° | 109.8° |
| N02 | C10 | S01 | 123.6° | 125.1° |
| F03 | C15 | C09 | 109.3° | 109.5° |
| F03 | C15 | F02 | 109.2° | 109.5° |
| C09 | C15 | F02 | 109.6° | 109.5° |
| C15 | C09 | C08 | 121.7° | 120.0° |
| C15 | C09 | C11 | 119.3° | 120.0° |
| C09 | C08 | C14 | 119.6° | 120.0° |
| C08 | C09 | C11 | 119.0° | 120.0° |
| C08 | C14 | C13 | 120.6° | 120.0° |
| C08 | C14 | H11 | 119.7° | 120.0° |
| C09 | C11 | C12 | 120.8° | 120.0° |
| C09 | C11 | H2 | 119.6° | 120.0° |
| N01 | C10 | S01 | 124.6° | 125.1° |
| C10 | S01 | C17 | 102.7° | 100.0° |
| C14 | C13 | C12 | 120.2° | 120.0° |
| C14 | C13 | H10 | 119.9° | 120.0° |
| C13 | C14 | H11 | 119.7° | 120.0° |
| C11 | C12 | C13 | 119.7° | 120.0° |
| C11 | C12 | C16 | 119.7° | 120.0° |
| C12 | C11 | H2 | 119.6° | 120.0° |
| C13 | C12 | C16 | 120.6° | 120.0° |
| C12 | C13 | H10 | 119.9° | 120.0° |
| C12 | C16 | F19 | 108.8° | 109.4° |
| C12 | C16 | F18 | 111.2° | 109.5° |
| C12 | C16 | F17 | 109.1° | 109.5° |
| F19 | C16 | F18 | 109.6° | 109.5° |
| F19 | C16 | F17 | 109.7° | 109.5° |
| S01 | C17 | B | 100.7° | 109.5° |
| S01 | C17 | H12 | 111.7° | 109.5° |
| S01 | C17 | H13 | 111.6° | 109.5° |
| F18 | C16 | F17 | 108.5° | 109.4° |
| C17 | B | O1 | 107.7° | 109.4° |
| C17 | B | O2 | 115.3° | 109.5° |
| B | C17 | H12 | 111.6° | 109.5° |
| B | C17 | H13 | 111.6° | 109.4° |
| C17 | B | O3 | 108.8° | 109.5° |
| O1 | B | O2 | 105.8° | 109.5° |
| B | O1 | H3 | 109.5° | 114.1° |
| O1 | B | O3 | 108.2° | 109.5° |
| B | O2 | H1 | 109.5° | 114.0° |
| O2 | B | O3 | 110.8° | 109.5° |
| H8 | C07 | H9 | 109.4° | 109.4° |
| H12 | C17 | H13 | 109.5° | 109.4° |
| B | O3 | H15 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C03 | C04 | C05 | H6 | 180.0° | 179.4° |
| C04 | C03 | C02 | H5 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.3° | 0.6° |
| C04 | C03 | C02 | C01 | 0.6° | 0.0° |
| C04 | C03 | C02 | H4 | 179.4° | 180.0° |
| C03 | C04 | C05 | H7 | 179.7° | 180.0° |
| C05 | C04 | C03 | C02 | 0.1° | 0.5° |
| C04 | C05 | C06 | H7 | 180.0° | 179.4° |
| C04 | C05 | C06 | C01 | 0.4° | 0.2° |
| C04 | C05 | C06 | N02 | 179.0° | 179.3° |
| C05 | C04 | C03 | H5 | 179.9° | 179.5° |
| C03 | C02 | C01 | H4 | 180.0° | 180.0° |
| C03 | C02 | C01 | C06 | 1.3° | 0.4° |
| C03 | C02 | C01 | N01 | 179.5° | 180.0° |
| C02 | C03 | C04 | H6 | 179.8° | 180.0° |
| C05 | C06 | C01 | C02 | 1.2° | 0.3° |
| C05 | C06 | C01 | N02 | 179.5° | 179.7° |
| C05 | C06 | C01 | N01 | 179.7° | 180.0° |
| C05 | C06 | N02 | C07 | 1.6° | 0.1° |
| C05 | C06 | N02 | C10 | 179.4° | 179.8° |
| C06 | C05 | C04 | H6 | 179.7° | 179.9° |
| F01 | C15 | F03 | C09 | 121.1° | 120.0° |
| F01 | C15 | F03 | F02 | 119.1° | 120.0° |
| F01 | C15 | C09 | F02 | 121.1° | 120.0° |
| F01 | C15 | C09 | C08 | 47.0° | 55.6° |
| F01 | C15 | C09 | C11 | 134.4° | 124.3° |
| C02 | C01 | C06 | N01 | 178.6° | 179.7° |
| C02 | C01 | C06 | N02 | 178.4° | 180.0° |
| C02 | C01 | N01 | C10 | 179.1° | 180.0° |
| C01 | C02 | C03 | H5 | 179.4° | 180.0° |
| C01 | C06 | N02 | C07 | 179.0° | 179.7° |
| C01 | C06 | N02 | C10 | 1.1° | 0.2° |
| C06 | C01 | N01 | C10 | 0.6° | 0.4° |
| C06 | C01 | C02 | H4 | 178.7° | 179.5° |
| C01 | C06 | C05 | H7 | 179.6° | 179.6° |
| N02 | C06 | C01 | N01 | 0.2° | 0.4° |
| C06 | N02 | C07 | C10 | 177.6° | 179.9° |
| C06 | N02 | C07 | C08 | 101.6° | 94.5° |
| C06 | N02 | C10 | N01 | 1.7° | 0.0° |
| C06 | N02 | C10 | S01 | 178.8° | 179.7° |
| N02 | C06 | C05 | H7 | 1.0° | 0.1° |
| C06 | N02 | C07 | H8 | 18.6° | 25.5° |
| C06 | N02 | C07 | H9 | 138.2° | 145.4° |
| C01 | N01 | C10 | N02 | 1.3° | 0.3° |
| C01 | N01 | C10 | S01 | 179.2° | 180.0° |
| N01 | C01 | C02 | H4 | 0.5° | 0.0° |
| N02 | C07 | C08 | H8 | 120.2° | 120.0° |
| N02 | C07 | C08 | H9 | 120.2° | 120.0° |
| N02 | C07 | C08 | C09 | 162.7° | 174.7° |
| N02 | C07 | C08 | C14 | 18.3° | 5.7° |
| C07 | N02 | C10 | N01 | 179.5° | 180.0° |
| C07 | N02 | C10 | S01 | 1.0° | 0.3° |
| N02 | C07 | H8 | H9 | 119.5° | 120.0° |
| C08 | C07 | N02 | C10 | 80.7° | 85.5° |
| C07 | C08 | C09 | C15 | 1.4° | 0.1° |
| C07 | C08 | C09 | C14 | 179.0° | 179.6° |
| C07 | C08 | C09 | C11 | 180.0° | 180.0° |
| C07 | C08 | C14 | C13 | 179.7° | 179.8° |
| C08 | C07 | H8 | H9 | 119.4° | 120.0° |
| C07 | C08 | C14 | H11 | 0.3° | 0.5° |
| N02 | C10 | N01 | S01 | 179.5° | 179.7° |
| N02 | C10 | S01 | C17 | 176.4° | 179.7° |
| C10 | N02 | C07 | H8 | 159.1° | 154.5° |
| C10 | N02 | C07 | H9 | 39.5° | 34.5° |
| F03 | C15 | C09 | F02 | 119.6° | 120.0° |
| F03 | C15 | C09 | C08 | 166.4° | 175.6° |
| F03 | C15 | C09 | C11 | 15.0° | 4.3° |
| C15 | C09 | C08 | C11 | 178.6° | 179.9° |
| C15 | C09 | C08 | C14 | 179.6° | 179.5° |
| C15 | C09 | C11 | C12 | 179.2° | 180.0° |
| C15 | C09 | C11 | H2 | 0.8° | 0.4° |
| F02 | C15 | C09 | C08 | 74.0° | 64.4° |
| F02 | C15 | C09 | C11 | 104.6° | 115.7° |
| C09 | C08 | C14 | C13 | 0.7° | 0.7° |
| C08 | C09 | C11 | C12 | 0.6° | 0.1° |
| C08 | C09 | C11 | H2 | 179.4° | 179.7° |
| C09 | C08 | C07 | H8 | 77.1° | 65.3° |
| C09 | C08 | C07 | H9 | 42.5° | 54.7° |
| C09 | C08 | C14 | H11 | 179.3° | 180.0° |
| C14 | C08 | C09 | C11 | 1.0° | 0.4° |
| C08 | C14 | C13 | H11 | 180.0° | 179.3° |
| C08 | C14 | C13 | C12 | 0.0° | 0.4° |
| C14 | C08 | C07 | H8 | 101.9° | 114.3° |
| C14 | C08 | C07 | H9 | 138.5° | 125.8° |
| C08 | C14 | C13 | H10 | 179.9° | 179.5° |
| C09 | C11 | C12 | H2 | 180.0° | 179.6° |
| C09 | C11 | C12 | C13 | 0.1° | 0.4° |
| C09 | C11 | C12 | C16 | 179.3° | 179.6° |
| N01 | C10 | S01 | C17 | 3.0° | 0.0° |
| C10 | S01 | C17 | B | 167.4° | 75.0° |
| C10 | S01 | C17 | H12 | 48.9° | 164.9° |
| C10 | S01 | C17 | H13 | 74.0° | 45.0° |
| C14 | C13 | C12 | C11 | 0.5° | 0.1° |
| C14 | C13 | C12 | H10 | 180.0° | 179.9° |
| C14 | C13 | C12 | C16 | 179.6° | 179.9° |
| C11 | C12 | C13 | C16 | 179.1° | 180.0° |
| C11 | C12 | C16 | F19 | 72.1° | 150.0° |
| C11 | C12 | C16 | F18 | 167.2° | 90.0° |
| C11 | C12 | C16 | F17 | 47.5° | 30.0° |
| C11 | C12 | C13 | H10 | 179.5° | 180.0° |
| C13 | C12 | C16 | F19 | 107.1° | 30.0° |
| C13 | C12 | C16 | F18 | 13.7° | 90.0° |
| C13 | C12 | C16 | F17 | 133.4° | 150.0° |
| C13 | C12 | C11 | H2 | 179.8° | 180.0° |
| C12 | C13 | C14 | H11 | 179.9° | 179.7° |
| C12 | C16 | F19 | F18 | 121.8° | 120.1° |
| C12 | C16 | F19 | F17 | 119.2° | 120.0° |
| C12 | C16 | F18 | F17 | 120.0° | 120.0° |
| C16 | C12 | C11 | H2 | 0.7° | 0.0° |
| C16 | C12 | C13 | H10 | 0.4° | 0.0° |
| F19 | C16 | F18 | F17 | 119.7° | 120.0° |
| S01 | C17 | B | H12 | 118.6° | 120.1° |
| S01 | C17 | B | H13 | 118.6° | 120.0° |
| S01 | C17 | B | O1 | 80.2° | 60.0° |
| S01 | C17 | B | O2 | 37.6° | 59.9° |
| S01 | C17 | H12 | H13 | 124.1° | 120.0° |
| S01 | C17 | B | O3 | 162.8° | 180.0° |
| C17 | B | O1 | O2 | 123.8° | 120.0° |
| C17 | B | O1 | O3 | 117.4° | 120.0° |
| C17 | B | O2 | O3 | 124.1° | 120.0° |
| C17 | B | O2 | H1 | 180.0° | 60.0° |
| C17 | B | O1 | H3 | 180.0° | 180.0° |
| B | C17 | H12 | H13 | 124.1° | 119.9° |
| C17 | B | O3 | H15 | 180.0° | 60.0° |
| O1 | B | O2 | O3 | 117.0° | 120.0° |
| O1 | B | O2 | H1 | 61.1° | 59.9° |
| O1 | B | C17 | H12 | 38.4° | 60.1° |
| O1 | B | C17 | H13 | 161.2° | 180.0° |
| O1 | B | O3 | H15 | 63.3° | 59.9° |
| O2 | B | O1 | H3 | 56.2° | 60.1° |
| O2 | B | C17 | H12 | 156.2° | 180.0° |
| O2 | B | C17 | H13 | 81.0° | 60.0° |
| O2 | B | O3 | H15 | 52.2° | 180.0° |
| H1 | O2 | B | O3 | 55.9° | 180.0° |
| H3 | O1 | B | O3 | 62.5° | 60.0° |
| H4 | C02 | C03 | H5 | 0.7° | 0.1° |
| H5 | C03 | C04 | H6 | 0.1° | 0.1° |
| H6 | C04 | C05 | H7 | 0.3° | 0.5° |
| H10 | C13 | C14 | H11 | 0.1° | 0.2° |
| H12 | C17 | B | O3 | 78.7° | 59.9° |
| H13 | C17 | B | O3 | 44.2° | 60.0° |
