S0Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C9 | doub | 1.22Å | 1.23Å | |
| B | C12 | sing | 1.57Å | 1.63Å | |
| B | O4 | sing | 1.42Å | 1.52Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| O4 | C13 | sing | 1.43Å | 1.46Å | |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.48Å | 1.50Å | |
| C9 | N | sing | 1.35Å | 1.34Å | |
| C10 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.50Å | |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.53Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | N | sing | 1.46Å | 1.46Å | |
| C2 | C | sing | 1.51Å | 1.53Å | |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C | O | doub | 1.21Å | 1.20Å | |
| C | O1 | sing | 1.34Å | 1.34Å | |
| O1 | C1 | sing | 1.45Å | 1.45Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C7 | H13 | sing | 1.08Å | 1.08Å | |
| C6 | H14 | sing | 1.08Å | 1.08Å | |
| C5 | H15 | sing | 1.08Å | 1.08Å | |
| C4 | H16 | sing | 1.08Å | 1.08Å | |
| B | O2 | sing | 1.42Å | 1.44Å | |
| O2 | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C9 | C10 | 120.8° | 120.0° |
| O5 | C9 | N | 123.2° | 120.0° |
| C12 | B | O4 | 100.2° | 107.1° |
| B | C12 | C11 | 134.1° | 132.9° |
| B | C12 | C14 | 107.5° | 106.9° |
| C12 | B | O2 | 116.8° | 126.5° |
| B | O4 | C13 | 112.0° | 108.8° |
| O4 | B | O2 | 109.7° | 126.5° |
| C8 | C7 | C6 | 120.4° | 120.1° |
| C7 | C8 | C3 | 120.9° | 120.0° |
| C7 | C8 | H12 | 119.6° | 120.1° |
| C8 | C7 | H13 | 119.8° | 120.0° |
| C7 | C6 | C5 | 119.5° | 120.0° |
| C6 | C7 | H13 | 119.8° | 120.0° |
| C7 | C6 | H14 | 120.3° | 120.0° |
| C12 | C11 | C10 | 121.9° | 119.6° |
| C11 | C12 | C14 | 117.3° | 120.2° |
| C12 | C11 | H4 | 119.1° | 120.2° |
| C11 | C10 | C9 | 118.4° | 120.1° |
| C11 | C10 | C16 | 119.1° | 119.8° |
| C10 | C11 | H4 | 119.1° | 120.2° |
| C8 | C3 | C2 | 120.3° | 120.0° |
| C8 | C3 | C4 | 118.1° | 120.0° |
| C3 | C8 | H12 | 119.5° | 120.0° |
| C12 | C14 | C13 | 112.0° | 107.8° |
| C12 | C14 | C15 | 121.2° | 119.9° |
| O4 | C13 | C14 | 105.0° | 109.4° |
| O4 | C13 | H2 | 110.6° | 109.5° |
| O4 | C13 | H3 | 110.6° | 109.5° |
| C6 | C5 | C4 | 120.3° | 120.0° |
| C5 | C6 | H14 | 120.2° | 120.0° |
| C6 | C5 | H15 | 119.8° | 120.1° |
| C10 | C9 | N | 116.0° | 120.0° |
| C9 | C10 | C16 | 122.5° | 120.1° |
| C9 | N | C2 | 124.8° | 120.0° |
| C9 | N | H7 | 117.6° | 120.0° |
| C10 | C16 | C15 | 120.6° | 120.2° |
| C10 | C16 | H5 | 119.7° | 119.9° |
| C13 | C14 | C15 | 126.5° | 132.2° |
| C14 | C13 | H2 | 110.6° | 109.4° |
| C14 | C13 | H3 | 110.6° | 109.5° |
| C14 | C15 | C16 | 119.8° | 120.2° |
| C14 | C15 | H1 | 120.1° | 119.9° |
| C2 | C3 | C4 | 121.1° | 120.0° |
| C3 | C2 | N | 111.3° | 109.5° |
| C3 | C2 | C | 112.9° | 109.5° |
| C3 | C2 | H8 | 107.8° | 109.4° |
| C3 | C4 | C5 | 120.8° | 120.0° |
| C3 | C4 | H16 | 119.6° | 120.0° |
| N | C2 | C | 108.2° | 109.5° |
| C2 | N | H7 | 117.6° | 120.0° |
| N | C2 | H8 | 108.7° | 109.5° |
| C2 | C | O | 123.8° | 120.0° |
| C2 | C | O1 | 112.4° | 120.0° |
| C | C2 | H8 | 107.8° | 109.5° |
| C16 | C15 | H1 | 120.1° | 119.9° |
| C15 | C16 | H5 | 119.7° | 119.9° |
| C4 | C5 | H15 | 119.8° | 119.9° |
| C5 | C4 | H16 | 119.6° | 120.0° |
| O | C | O1 | 123.6° | 120.0° |
| C | O1 | C1 | 117.0° | 117.0° |
| O1 | C1 | H9 | 109.5° | 109.4° |
| O1 | C1 | H10 | 109.5° | 109.5° |
| O1 | C1 | H11 | 109.5° | 109.5° |
| H2 | C13 | H3 | 109.4° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.4° |
| H9 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.4° | 109.5° |
| B | O2 | H6 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C9 | C10 | C11 | 37.0° | 0.1° |
| O5 | C9 | C10 | N | 178.2° | 179.9° |
| O5 | C9 | C10 | C16 | 143.7° | 179.9° |
| O5 | C9 | N | C2 | 3.4° | 0.1° |
| O5 | C9 | N | H7 | 176.6° | 180.0° |
| C12 | B | O4 | O2 | 123.5° | 180.0° |
| B | C12 | C11 | C14 | 166.4° | 179.9° |
| B | C12 | C11 | C10 | 169.1° | 180.0° |
| C12 | B | O4 | C13 | 17.8° | 0.0° |
| B | C12 | C14 | C13 | 1.0° | 0.0° |
| B | C12 | C14 | C15 | 173.6° | 180.0° |
| B | C12 | C11 | H4 | 10.9° | 0.1° |
| C12 | B | O2 | H6 | 113.1° | 180.0° |
| O4 | B | C12 | C11 | 178.3° | 179.9° |
| O4 | B | C12 | C14 | 10.9° | 0.0° |
| B | O4 | C13 | C14 | 17.9° | 0.0° |
| B | O4 | C13 | H2 | 101.4° | 119.9° |
| B | O4 | C13 | H3 | 137.3° | 120.0° |
| O4 | B | O2 | H6 | 0.0° | 0.1° |
| C8 | C7 | C6 | H13 | 180.0° | 180.0° |
| C7 | C8 | C3 | H12 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 0.3° | 0.0° |
| C7 | C8 | C3 | C2 | 169.8° | 180.0° |
| C7 | C8 | C3 | C4 | 2.3° | 0.3° |
| C8 | C7 | C6 | H14 | 179.6° | 180.0° |
| C6 | C7 | C8 | C3 | 1.3° | 0.1° |
| C7 | C6 | C5 | H14 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 1.0° | 0.2° |
| C6 | C7 | C8 | H12 | 178.7° | 179.9° |
| C7 | C6 | C5 | H15 | 179.0° | 180.0° |
| C12 | C11 | C10 | H4 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 179.1° | 180.0° |
| C12 | C11 | C10 | C16 | 0.3° | 0.2° |
| C11 | C12 | C14 | C13 | 170.8° | 179.9° |
| C11 | C12 | C14 | C15 | 3.8° | 0.0° |
| C11 | C12 | B | O2 | 63.4° | 0.1° |
| C10 | C11 | C12 | C14 | 2.7° | 0.0° |
| C11 | C10 | C9 | C16 | 179.3° | 179.8° |
| C11 | C10 | C9 | N | 141.2° | 180.0° |
| C11 | C10 | C16 | C15 | 2.4° | 0.4° |
| C11 | C10 | C16 | H5 | 177.6° | 179.7° |
| C8 | C3 | C2 | C4 | 171.9° | 179.7° |
| C8 | C3 | C2 | N | 115.9° | 39.7° |
| C8 | C3 | C2 | C | 122.1° | 80.3° |
| C8 | C3 | C4 | C5 | 1.7° | 0.5° |
| C8 | C3 | C2 | H8 | 3.2° | 159.7° |
| C3 | C8 | C7 | H13 | 178.7° | 179.9° |
| C8 | C3 | C4 | H16 | 178.3° | 179.7° |
| C12 | C14 | C13 | O4 | 10.0° | 0.0° |
| C12 | C14 | C13 | C15 | 174.3° | 179.9° |
| C12 | C14 | C15 | C16 | 1.9° | 0.3° |
| C12 | C14 | C15 | H1 | 178.1° | 180.0° |
| C12 | C14 | C13 | H2 | 109.3° | 120.0° |
| C12 | C14 | C13 | H3 | 129.3° | 120.0° |
| C14 | C12 | C11 | H4 | 177.3° | 180.0° |
| C14 | C12 | B | O2 | 129.3° | 180.0° |
| O4 | C13 | C14 | H2 | 119.3° | 120.0° |
| O4 | C13 | C14 | H3 | 119.3° | 120.0° |
| O4 | C13 | C14 | C15 | 175.7° | 180.0° |
| O4 | C13 | H2 | H3 | 122.1° | 120.1° |
| C13 | O4 | B | O2 | 141.2° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.4° |
| C6 | C5 | C4 | H15 | 180.0° | 179.9° |
| C5 | C6 | C7 | H13 | 179.7° | 180.0° |
| C6 | C5 | C4 | H16 | 179.9° | 179.8° |
| C10 | C9 | N | C2 | 178.5° | 180.0° |
| C9 | C10 | C16 | C15 | 176.9° | 179.8° |
| C9 | C10 | C11 | H4 | 1.0° | 0.0° |
| C9 | C10 | C16 | H5 | 3.1° | 0.1° |
| C10 | C9 | N | H7 | 1.5° | 0.1° |
| N | C9 | C10 | C16 | 38.2° | 0.2° |
| C9 | N | C2 | C3 | 84.8° | 155.0° |
| C9 | N | C2 | H7 | 180.0° | 179.9° |
| C9 | N | C2 | C | 150.6° | 85.0° |
| C9 | N | C2 | H8 | 33.8° | 35.1° |
| C10 | C16 | C15 | C14 | 1.3° | 0.5° |
| C10 | C16 | C15 | H5 | 180.0° | 179.8° |
| C10 | C16 | C15 | H1 | 178.7° | 179.8° |
| C16 | C10 | C11 | H4 | 179.7° | 179.8° |
| C13 | C14 | C15 | C16 | 172.0° | 179.7° |
| C13 | C14 | C15 | H1 | 8.0° | 0.0° |
| C14 | C13 | H2 | H3 | 122.1° | 120.0° |
| C14 | C15 | C16 | H1 | 180.0° | 179.7° |
| C15 | C14 | C13 | H2 | 65.0° | 60.1° |
| C15 | C14 | C13 | H3 | 56.4° | 60.0° |
| C14 | C15 | C16 | H5 | 178.7° | 179.7° |
| C3 | C2 | N | C | 124.6° | 120.0° |
| C3 | C2 | N | H8 | 118.6° | 119.9° |
| C3 | C2 | C | H8 | 118.9° | 119.9° |
| C2 | C3 | C4 | C5 | 170.4° | 179.8° |
| C3 | C2 | C | O | 106.0° | 120.1° |
| C3 | C2 | C | O1 | 78.4° | 60.0° |
| C3 | C2 | N | H7 | 95.2° | 25.1° |
| C2 | C3 | C8 | H12 | 10.2° | 0.1° |
| C2 | C3 | C4 | H16 | 9.7° | 0.0° |
| C4 | C3 | C2 | N | 56.0° | 140.0° |
| C4 | C3 | C2 | C | 66.0° | 100.0° |
| C3 | C4 | C5 | H16 | 180.0° | 179.8° |
| C4 | C3 | C2 | H8 | 175.1° | 20.0° |
| C4 | C3 | C8 | H12 | 177.7° | 179.8° |
| C3 | C4 | C5 | H15 | 180.0° | 179.7° |
| N | C2 | C | H8 | 117.4° | 120.1° |
| N | C2 | C | O | 130.3° | 0.1° |
| N | C2 | C | O1 | 45.3° | 180.0° |
| C2 | C | O | O1 | 175.1° | 179.9° |
| C2 | C | O1 | C1 | 137.0° | 180.0° |
| C | C2 | N | H7 | 29.4° | 94.9° |
| C4 | C5 | C6 | H14 | 179.0° | 179.8° |
| O | C | O1 | C1 | 47.4° | 0.1° |
| O | C | C2 | H8 | 12.9° | 120.0° |
| O1 | C | C2 | H8 | 162.7° | 59.9° |
| C | O1 | C1 | H9 | 180.0° | 60.0° |
| C | O1 | C1 | H10 | 60.0° | 59.9° |
| C | O1 | C1 | H11 | 60.0° | 180.0° |
| O1 | C1 | H9 | H10 | 120.0° | 120.0° |
| O1 | C1 | H9 | H11 | 120.0° | 120.0° |
| O1 | C1 | H10 | H11 | 120.0° | 120.1° |
| H1 | C15 | C16 | H5 | 1.3° | 0.0° |
| H7 | N | C2 | H8 | 146.2° | 145.0° |
| H9 | C1 | H10 | H11 | 120.0° | 120.0° |
| H12 | C8 | C7 | H13 | 1.3° | 0.0° |
| H13 | C7 | C6 | H14 | 0.4° | 0.1° |
| H14 | C6 | C5 | H15 | 1.0° | 0.1° |
| H15 | C5 | C4 | H16 | 0.1° | 0.1° |
