S1E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.22Å | 1.22Å | |
| B | C3 | sing | 1.57Å | 1.61Å | |
| B | O1 | sing | 1.42Å | 1.50Å | |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| O1 | C7 | sing | 1.43Å | 1.39Å | |
| C21 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.48Å | 1.50Å | |
| C | N | sing | 1.35Å | 1.36Å | |
| C1 | C4 | sing | 1.40Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.50Å | |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.51Å | 1.51Å | |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | N | sing | 1.46Å | 1.47Å | |
| N | C8 | sing | 1.47Å | 1.47Å | |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C14 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C19 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C4 | H15 | sing | 1.08Å | 1.08Å | |
| C5 | H16 | sing | 1.08Å | 1.08Å | |
| C7 | H17 | sing | 1.09Å | 1.10Å | |
| B | O2 | sing | 1.42Å | 1.11Å | |
| C2 | H19 | sing | 1.08Å | 1.08Å | |
| O2 | H20 | sing | 0.97Å | 0.95Å | |
| C7 | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | C1 | 117.7° | 120.0° |
| O | C | N | 122.3° | 120.0° |
| C3 | B | O1 | 101.9° | 107.1° |
| B | C3 | C2 | 135.2° | 132.8° |
| B | C3 | C6 | 105.7° | 106.9° |
| C3 | B | O2 | 129.1° | 126.5° |
| B | O1 | C7 | 113.8° | 108.8° |
| O1 | B | O2 | 129.0° | 126.4° |
| C19 | C20 | C21 | 120.3° | 120.0° |
| C20 | C19 | C18 | 119.5° | 120.1° |
| C19 | C20 | H4 | 119.9° | 120.0° |
| C20 | C19 | H5 | 120.3° | 120.0° |
| C20 | C21 | C16 | 120.8° | 120.0° |
| C20 | C21 | H3 | 119.6° | 120.1° |
| C21 | C20 | H4 | 119.8° | 120.0° |
| C3 | C2 | C1 | 121.7° | 119.6° |
| C2 | C3 | C6 | 117.7° | 120.3° |
| C3 | C2 | H19 | 119.2° | 120.2° |
| C2 | C1 | C | 118.5° | 120.2° |
| C2 | C1 | C4 | 118.9° | 119.7° |
| C1 | C2 | H19 | 119.1° | 120.1° |
| C3 | C6 | C7 | 112.1° | 107.9° |
| C3 | C6 | C5 | 121.3° | 119.9° |
| C19 | C18 | C17 | 120.1° | 120.0° |
| C18 | C19 | H5 | 120.3° | 120.0° |
| C19 | C18 | H6 | 119.9° | 120.1° |
| O1 | C7 | C6 | 105.6° | 109.4° |
| O1 | C7 | H17 | 110.4° | 109.5° |
| O1 | C7 | H18 | 110.4° | 109.5° |
| C21 | C16 | C15 | 121.0° | 120.0° |
| C21 | C16 | C17 | 118.1° | 120.0° |
| C16 | C21 | H3 | 119.6° | 119.9° |
| C1 | C | N | 119.7° | 120.0° |
| C | C1 | C4 | 122.6° | 120.1° |
| C | N | C15 | 120.2° | 120.0° |
| C | N | C8 | 125.7° | 120.0° |
| C1 | C4 | C5 | 120.6° | 120.2° |
| C1 | C4 | H15 | 119.7° | 119.9° |
| C7 | C6 | C5 | 126.6° | 132.2° |
| C6 | C7 | H17 | 110.4° | 109.5° |
| C6 | C7 | H18 | 110.4° | 109.5° |
| C6 | C5 | C4 | 119.7° | 120.3° |
| C6 | C5 | H16 | 120.2° | 119.9° |
| C18 | C17 | C16 | 121.0° | 120.0° |
| C17 | C18 | H6 | 119.9° | 120.0° |
| C18 | C17 | H7 | 119.5° | 120.0° |
| C15 | C16 | C17 | 120.0° | 120.0° |
| C16 | C15 | N | 116.5° | 109.5° |
| C16 | C15 | H1 | 107.7° | 109.4° |
| C16 | C15 | H2 | 107.7° | 109.5° |
| C16 | C17 | H7 | 119.5° | 120.0° |
| C15 | N | C8 | 113.9° | 120.0° |
| N | C15 | H1 | 107.7° | 109.5° |
| N | C15 | H2 | 107.7° | 109.5° |
| N | C8 | C9 | 115.4° | 109.5° |
| N | C8 | H8 | 107.9° | 109.4° |
| N | C8 | H9 | 108.0° | 109.4° |
| C5 | C4 | H15 | 119.7° | 119.9° |
| C4 | C5 | H16 | 120.1° | 119.8° |
| C8 | C9 | C14 | 121.2° | 120.0° |
| C8 | C9 | C10 | 120.1° | 120.0° |
| C9 | C8 | H8 | 107.9° | 109.5° |
| C9 | C8 | H9 | 107.9° | 109.5° |
| C9 | C14 | C13 | 120.9° | 120.0° |
| C14 | C9 | C10 | 118.3° | 120.0° |
| C9 | C14 | H10 | 119.6° | 120.0° |
| C14 | C13 | C12 | 120.1° | 120.0° |
| C13 | C14 | H10 | 119.6° | 120.0° |
| C14 | C13 | H11 | 119.9° | 119.9° |
| C9 | C10 | C11 | 120.6° | 120.0° |
| C9 | C10 | H14 | 119.7° | 119.9° |
| C13 | C12 | C11 | 119.6° | 120.0° |
| C12 | C13 | H11 | 120.0° | 120.0° |
| C13 | C12 | H12 | 120.2° | 120.0° |
| C10 | C11 | C12 | 120.3° | 120.0° |
| C10 | C11 | H13 | 119.8° | 120.0° |
| C11 | C10 | H14 | 119.7° | 120.0° |
| C11 | C12 | H12 | 120.2° | 120.0° |
| C12 | C11 | H13 | 119.8° | 120.0° |
| H1 | C15 | H2 | 109.5° | 109.5° |
| H8 | C8 | H9 | 109.5° | 109.5° |
| H17 | C7 | H18 | 109.5° | 109.5° |
| B | O2 | H20 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | C1 | C2 | 39.5° | 47.1° |
| O | C | C1 | N | 174.7° | 179.8° |
| O | C | C1 | C4 | 137.3° | 133.2° |
| O | C | N | C15 | 9.9° | 173.6° |
| O | C | N | C8 | 166.2° | 6.4° |
| C3 | B | O1 | O2 | 180.0° | 180.0° |
| B | C3 | C2 | C6 | 164.4° | 179.7° |
| B | C3 | C2 | C1 | 165.5° | 179.8° |
| C3 | B | O1 | C7 | 1.3° | 0.0° |
| B | C3 | C6 | C7 | 8.9° | 0.0° |
| B | C3 | C6 | C5 | 170.1° | 180.0° |
| B | C3 | C2 | H19 | 14.5° | 0.0° |
| C3 | B | O2 | H20 | 179.9° | 179.9° |
| O1 | B | C3 | C2 | 170.4° | 179.7° |
| O1 | B | C3 | C6 | 4.7° | 0.0° |
| B | O1 | C7 | C6 | 6.4° | 0.0° |
| B | O1 | C7 | H17 | 125.7° | 120.0° |
| O1 | B | O2 | H20 | 0.0° | 0.0° |
| B | O1 | C7 | H18 | 113.0° | 120.0° |
| C19 | C20 | C21 | H4 | 180.0° | 180.0° |
| C20 | C19 | C18 | H5 | 180.0° | 179.9° |
| C19 | C20 | C21 | C16 | 2.4° | 0.1° |
| C20 | C19 | C18 | C17 | 2.1° | 0.3° |
| C19 | C20 | C21 | H3 | 177.6° | 180.0° |
| C20 | C19 | C18 | H6 | 177.9° | 180.0° |
| C21 | C20 | C19 | C18 | 1.2° | 0.0° |
| C20 | C21 | C16 | H3 | 180.0° | 179.9° |
| C20 | C21 | C16 | C15 | 164.1° | 180.0° |
| C20 | C21 | C16 | C17 | 5.0° | 0.3° |
| C21 | C20 | C19 | H5 | 178.8° | 179.9° |
| C3 | C2 | C1 | H19 | 180.0° | 179.8° |
| C3 | C2 | C1 | C | 177.2° | 179.8° |
| C3 | C2 | C1 | C4 | 0.3° | 0.5° |
| C2 | C3 | C6 | C7 | 177.6° | 179.8° |
| C2 | C3 | C6 | C5 | 1.4° | 0.3° |
| C2 | C3 | B | O2 | 9.6° | 0.3° |
| C1 | C2 | C3 | C6 | 1.1° | 0.5° |
| C2 | C1 | C | C4 | 176.8° | 179.7° |
| C2 | C1 | C | N | 135.2° | 132.7° |
| C2 | C1 | C4 | C5 | 1.4° | 0.2° |
| C2 | C1 | C4 | H15 | 178.6° | 179.8° |
| C3 | C6 | C7 | O1 | 9.8° | 0.0° |
| C3 | C6 | C7 | C5 | 178.9° | 180.0° |
| C3 | C6 | C5 | C4 | 0.4° | 0.0° |
| C3 | C6 | C5 | H16 | 179.6° | 180.0° |
| C3 | C6 | C7 | H17 | 129.2° | 120.0° |
| C6 | C3 | B | O2 | 175.3° | 180.0° |
| C6 | C3 | C2 | H19 | 178.9° | 179.6° |
| C3 | C6 | C7 | H18 | 109.6° | 120.0° |
| C19 | C18 | C17 | H6 | 180.0° | 179.7° |
| C19 | C18 | C17 | C16 | 0.6° | 0.6° |
| C18 | C19 | C20 | H4 | 178.8° | 179.9° |
| C19 | C18 | C17 | H7 | 179.4° | 179.8° |
| O1 | C7 | C6 | H17 | 119.4° | 120.0° |
| O1 | C7 | C6 | H18 | 119.4° | 120.0° |
| O1 | C7 | C6 | C5 | 169.1° | 180.0° |
| O1 | C7 | H17 | H18 | 121.8° | 120.0° |
| C7 | O1 | B | O2 | 178.7° | 180.0° |
| C21 | C16 | C17 | C18 | 4.1° | 0.6° |
| C21 | C16 | C15 | C17 | 168.9° | 179.7° |
| C21 | C16 | C15 | N | 41.7° | 83.0° |
| C21 | C16 | C15 | H1 | 79.3° | 157.0° |
| C21 | C16 | C15 | H2 | 162.7° | 37.0° |
| C16 | C21 | C20 | H4 | 177.6° | 179.9° |
| C21 | C16 | C17 | H7 | 175.9° | 179.7° |
| C1 | C | N | C15 | 175.6° | 6.6° |
| C1 | C | N | C8 | 8.3° | 173.4° |
| C | C1 | C4 | C5 | 178.2° | 179.9° |
| C | C1 | C4 | H15 | 1.8° | 0.1° |
| C | C1 | C2 | H19 | 2.8° | 0.1° |
| N | C | C1 | C4 | 48.0° | 47.0° |
| C | N | C15 | C16 | 90.3° | 135.2° |
| C | N | C15 | C8 | 176.5° | 180.0° |
| C | N | C8 | C9 | 117.9° | 90.0° |
| C | N | C15 | H1 | 30.7° | 104.8° |
| C | N | C15 | H2 | 148.7° | 15.3° |
| C | N | C8 | H8 | 121.2° | 150.0° |
| C | N | C8 | H9 | 2.9° | 30.0° |
| C1 | C4 | C5 | C6 | 1.1° | 0.0° |
| C1 | C4 | C5 | H15 | 180.0° | 180.0° |
| C1 | C4 | C5 | H16 | 178.9° | 180.0° |
| C4 | C1 | C2 | H19 | 179.7° | 179.6° |
| C7 | C6 | C5 | C4 | 178.5° | 179.9° |
| C7 | C6 | C5 | H16 | 1.5° | 0.0° |
| C6 | C7 | H17 | H18 | 121.8° | 120.1° |
| C6 | C5 | C4 | H16 | 180.0° | 179.9° |
| C6 | C5 | C4 | H15 | 178.9° | 179.9° |
| C5 | C6 | C7 | H17 | 49.8° | 60.0° |
| C5 | C6 | C7 | H18 | 71.5° | 60.1° |
| C18 | C17 | C16 | C15 | 165.1° | 179.7° |
| C18 | C17 | C16 | H7 | 180.0° | 179.7° |
| C17 | C18 | C19 | H5 | 177.9° | 179.8° |
| C16 | C15 | N | H1 | 121.0° | 120.0° |
| C16 | C15 | N | H2 | 121.0° | 120.0° |
| C16 | C15 | N | C8 | 86.2° | 44.8° |
| C16 | C15 | H1 | H2 | 116.8° | 120.0° |
| C15 | C16 | C21 | H3 | 15.9° | 0.0° |
| C15 | C16 | C17 | H7 | 14.9° | 0.0° |
| C17 | C16 | C15 | N | 149.4° | 96.7° |
| C17 | C16 | C15 | H1 | 89.6° | 23.3° |
| C17 | C16 | C15 | H2 | 28.4° | 143.3° |
| C17 | C16 | C21 | H3 | 175.0° | 179.7° |
| C16 | C17 | C18 | H6 | 179.4° | 179.7° |
| C15 | N | C8 | C9 | 65.8° | 90.0° |
| N | C15 | H1 | H2 | 116.8° | 120.0° |
| C15 | N | C8 | H8 | 55.1° | 30.0° |
| C15 | N | C8 | H9 | 173.4° | 150.0° |
| N | C8 | C9 | H8 | 120.8° | 120.0° |
| N | C8 | C9 | H9 | 120.9° | 120.0° |
| N | C8 | C9 | C14 | 53.0° | 89.7° |
| N | C8 | C9 | C10 | 134.2° | 90.1° |
| C8 | N | C15 | H1 | 152.8° | 75.2° |
| C8 | N | C15 | H2 | 34.8° | 164.8° |
| N | C8 | H8 | H9 | 117.3° | 120.0° |
| C8 | C9 | C14 | C10 | 172.9° | 179.8° |
| C8 | C9 | C14 | C13 | 168.7° | 180.0° |
| C8 | C9 | C10 | C11 | 169.8° | 179.8° |
| C9 | C8 | H8 | H9 | 117.3° | 120.1° |
| C8 | C9 | C14 | H10 | 11.4° | 0.0° |
| C8 | C9 | C10 | H14 | 10.2° | 0.1° |
| C9 | C14 | C13 | H10 | 180.0° | 179.9° |
| C9 | C14 | C13 | C12 | 2.3° | 0.0° |
| C14 | C9 | C10 | C11 | 3.2° | 0.4° |
| C14 | C9 | C8 | H8 | 173.8° | 150.3° |
| C14 | C9 | C8 | H9 | 67.9° | 30.2° |
| C9 | C14 | C13 | H11 | 177.8° | 179.9° |
| C14 | C9 | C10 | H14 | 176.8° | 179.7° |
| C13 | C14 | C9 | C10 | 4.3° | 0.2° |
| C14 | C13 | C12 | H11 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.9° | 0.0° |
| C14 | C13 | C12 | H12 | 179.1° | 180.0° |
| C9 | C10 | C11 | H14 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.1° | 0.4° |
| C10 | C9 | C8 | H8 | 13.4° | 29.9° |
| C10 | C9 | C8 | H9 | 104.9° | 150.0° |
| C10 | C9 | C14 | H10 | 175.7° | 179.8° |
| C9 | C10 | C11 | H13 | 179.9° | 179.8° |
| C13 | C12 | C11 | C10 | 2.0° | 0.2° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C12 | C13 | C14 | H10 | 177.7° | 180.0° |
| C13 | C12 | C11 | H13 | 178.0° | 180.0° |
| C10 | C11 | C12 | H13 | 180.0° | 179.8° |
| C10 | C11 | C12 | H12 | 178.0° | 179.8° |
| C11 | C12 | C13 | H11 | 179.1° | 180.0° |
| C12 | C11 | C10 | H14 | 179.9° | 179.7° |
| H3 | C21 | C20 | H4 | 2.4° | 0.0° |
| H4 | C20 | C19 | H5 | 1.2° | 0.1° |
| H5 | C19 | C18 | H6 | 2.1° | 0.1° |
| H6 | C18 | C17 | H7 | 0.6° | 0.0° |
| H10 | C14 | C13 | H11 | 2.3° | 0.0° |
| H11 | C13 | C12 | H12 | 0.9° | 0.0° |
| H12 | C12 | C11 | H13 | 2.0° | 0.0° |
| H13 | C11 | C10 | H14 | 0.1° | 0.1° |
| H15 | C4 | C5 | H16 | 1.1° | 0.0° |
