EWA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C5 | doub | 1.22Å | 1.22Å | |
| C5 | N4 | sing | 1.35Å | 1.32Å | |
| C5 | C7 | sing | 1.47Å | 1.47Å | |
| N4 | C3 | sing | 1.47Å | 1.44Å | |
| C3 | B | sing | 1.57Å | 1.58Å | |
| C3 | C16 | sing | 1.53Å | 1.52Å | |
| B | O2 | sing | 1.42Å | 1.53Å | |
| B | O1 | sing | 1.42Å | 1.53Å | |
| C7 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | O15 | sing | 1.36Å | 1.45Å | |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| O15 | C15 | sing | 1.43Å | 1.43Å | |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | O9 | sing | 1.36Å | 1.47Å | |
| O9 | C10 | sing | 1.43Å | 1.43Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C5 | N4 | 126.3° | 120.0° |
| O6 | C5 | C7 | 115.5° | 120.1° |
| N4 | C5 | C7 | 117.3° | 120.0° |
| C5 | N4 | C3 | 119.8° | 120.0° |
| C5 | N4 | H4 | 120.1° | 120.1° |
| C5 | C7 | C14 | 117.9° | 120.2° |
| C5 | C7 | C8 | 115.8° | 120.3° |
| N4 | C3 | B | 106.8° | 109.5° |
| N4 | C3 | C16 | 107.2° | 109.5° |
| C3 | N4 | H4 | 120.1° | 120.0° |
| N4 | C3 | H3 | 113.8° | 109.5° |
| B | C3 | C16 | 112.8° | 109.5° |
| C3 | B | O2 | 107.7° | 120.0° |
| C3 | B | O1 | 110.5° | 120.0° |
| B | C3 | H3 | 108.3° | 109.4° |
| C16 | C3 | H3 | 107.9° | 109.5° |
| C3 | C16 | H161 | 109.5° | 109.5° |
| C3 | C16 | H162 | 109.5° | 109.5° |
| C3 | C16 | H163 | 109.5° | 109.5° |
| O2 | B | O1 | 107.6° | 120.0° |
| B | O2 | H2 | 109.5° | 114.0° |
| B | O1 | H1 | 109.5° | 114.0° |
| C14 | C7 | C8 | 124.6° | 119.5° |
| C7 | C14 | O15 | 121.1° | 120.1° |
| C7 | C14 | C13 | 117.3° | 119.8° |
| C7 | C8 | C11 | 116.8° | 119.8° |
| C7 | C8 | O9 | 121.7° | 120.1° |
| O15 | C14 | C13 | 121.2° | 120.1° |
| C14 | O15 | C15 | 120.2° | 117.0° |
| C14 | C13 | C12 | 119.1° | 120.2° |
| C14 | C13 | H13 | 120.4° | 119.9° |
| O15 | C15 | H151 | 109.5° | 109.5° |
| O15 | C15 | H152 | 109.5° | 109.5° |
| O15 | C15 | H153 | 109.5° | 109.5° |
| C13 | C12 | C11 | 122.1° | 120.5° |
| C12 | C13 | H13 | 120.4° | 119.9° |
| C13 | C12 | H12 | 118.9° | 119.8° |
| C12 | C11 | C8 | 119.2° | 120.2° |
| C11 | C12 | H12 | 118.9° | 119.7° |
| C12 | C11 | H11 | 120.4° | 119.9° |
| C11 | C8 | O9 | 121.1° | 120.1° |
| C8 | C11 | H11 | 120.4° | 119.9° |
| C8 | O9 | C10 | 119.6° | 117.0° |
| O9 | C10 | H101 | 109.5° | 109.5° |
| O9 | C10 | H102 | 109.5° | 109.4° |
| O9 | C10 | H103 | 109.5° | 109.4° |
| H161 | C16 | H162 | 109.4° | 109.4° |
| H161 | C16 | H163 | 109.5° | 109.5° |
| H162 | C16 | H163 | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H151 | C15 | H153 | 109.4° | 109.4° |
| H152 | C15 | H153 | 109.5° | 109.4° |
| H101 | C10 | H102 | 109.4° | 109.5° |
| H101 | C10 | H103 | 109.4° | 109.5° |
| H102 | C10 | H103 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C5 | N4 | C7 | 169.2° | 179.7° |
| O6 | C5 | N4 | C3 | 0.6° | 0.0° |
| O6 | C5 | C7 | C14 | 115.8° | 90.0° |
| O6 | C5 | C7 | C8 | 50.0° | 90.2° |
| O6 | C5 | N4 | H4 | 179.4° | 180.0° |
| C5 | N4 | C3 | H4 | 180.0° | 179.9° |
| C5 | N4 | C3 | B | 114.1° | 105.0° |
| C5 | N4 | C3 | C16 | 124.7° | 135.0° |
| N4 | C5 | C7 | C14 | 73.8° | 90.3° |
| N4 | C5 | C7 | C8 | 120.4° | 89.4° |
| C5 | N4 | C3 | H3 | 5.4° | 15.0° |
| C7 | C5 | N4 | C3 | 168.6° | 179.7° |
| C5 | C7 | C14 | C8 | 164.4° | 179.8° |
| C5 | C7 | C14 | O15 | 11.6° | 0.0° |
| C5 | C7 | C14 | C13 | 175.4° | 180.0° |
| C5 | C7 | C8 | C11 | 175.3° | 179.7° |
| C5 | C7 | C8 | O9 | 11.8° | 0.0° |
| C7 | C5 | N4 | H4 | 11.5° | 0.4° |
| N4 | C3 | B | C16 | 117.6° | 120.0° |
| N4 | C3 | B | H3 | 123.0° | 120.0° |
| N4 | C3 | C16 | H3 | 123.0° | 120.0° |
| N4 | C3 | B | O2 | 58.6° | 0.0° |
| N4 | C3 | B | O1 | 58.6° | 180.0° |
| N4 | C3 | C16 | H161 | 53.2° | 60.0° |
| N4 | C3 | C16 | H162 | 66.7° | 60.0° |
| N4 | C3 | C16 | H163 | 173.3° | 180.0° |
| B | C3 | C16 | H3 | 119.7° | 120.0° |
| C3 | B | O2 | O1 | 119.1° | 180.0° |
| B | C3 | N4 | H4 | 66.0° | 75.1° |
| B | C3 | C16 | H161 | 64.1° | 60.0° |
| B | C3 | C16 | H162 | 175.9° | 180.0° |
| B | C3 | C16 | H163 | 55.9° | 60.0° |
| C3 | B | O2 | H2 | 65.3° | 180.0° |
| C3 | B | O1 | H1 | 116.7° | 180.0° |
| C16 | C3 | B | O2 | 176.2° | 120.0° |
| C16 | C3 | B | O1 | 59.0° | 60.0° |
| C16 | C3 | N4 | H4 | 55.2° | 45.0° |
| C3 | C16 | H161 | H162 | 120.0° | 120.0° |
| C3 | C16 | H161 | H163 | 120.0° | 120.0° |
| C3 | C16 | H162 | H163 | 120.0° | 120.0° |
| O2 | B | C3 | H3 | 64.4° | 120.0° |
| O2 | B | O1 | H1 | 0.7° | 0.0° |
| O1 | B | C3 | H3 | 178.4° | 60.0° |
| O1 | B | O2 | H2 | 175.6° | 0.1° |
| C7 | C14 | O15 | C13 | 172.8° | 179.9° |
| C7 | C14 | O15 | C15 | 138.2° | 180.0° |
| C7 | C14 | C13 | C12 | 5.8° | 0.0° |
| C14 | C7 | C8 | C11 | 10.6° | 0.5° |
| C14 | C7 | C8 | O9 | 176.5° | 179.8° |
| C7 | C14 | C13 | H13 | 174.2° | 180.0° |
| C8 | C7 | C14 | O15 | 176.0° | 179.7° |
| C8 | C7 | C14 | C13 | 10.9° | 0.2° |
| C7 | C8 | C11 | C12 | 5.1° | 0.5° |
| C7 | C8 | C11 | O9 | 173.0° | 179.8° |
| C7 | C8 | O9 | C10 | 94.9° | 180.0° |
| C7 | C8 | C11 | H11 | 174.9° | 179.7° |
| O15 | C14 | C13 | C12 | 178.8° | 180.0° |
| O15 | C14 | C13 | H13 | 1.2° | 0.1° |
| C14 | O15 | C15 | H151 | 5.6° | 60.0° |
| C14 | O15 | C15 | H152 | 114.5° | 60.0° |
| C14 | O15 | C15 | H153 | 125.5° | 180.0° |
| C13 | C14 | O15 | C15 | 34.6° | 0.0° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 1.2° | 0.0° |
| C14 | C13 | C12 | H12 | 178.8° | 179.9° |
| O15 | C15 | H151 | H152 | 120.0° | 120.1° |
| O15 | C15 | H151 | H153 | 120.0° | 120.0° |
| O15 | C15 | H152 | H153 | 120.0° | 120.0° |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C13 | C12 | C11 | C8 | 0.9° | 0.3° |
| C13 | C12 | C11 | H11 | 179.1° | 179.9° |
| C12 | C11 | C8 | H11 | 180.0° | 179.8° |
| C12 | C11 | C8 | O9 | 178.1° | 179.7° |
| C11 | C12 | C13 | H13 | 178.8° | 179.9° |
| C11 | C8 | O9 | C10 | 77.8° | 0.3° |
| C8 | C11 | C12 | H12 | 179.1° | 179.8° |
| O9 | C8 | C11 | H11 | 1.9° | 0.1° |
| C8 | O9 | C10 | H101 | 123.7° | 60.0° |
| C8 | O9 | C10 | H102 | 3.7° | 180.0° |
| C8 | O9 | C10 | H103 | 116.3° | 60.0° |
| O9 | C10 | H101 | H102 | 120.0° | 120.0° |
| O9 | C10 | H101 | H103 | 120.0° | 120.0° |
| O9 | C10 | H102 | H103 | 120.0° | 119.9° |
| H4 | N4 | C3 | H3 | 174.5° | 165.0° |
| H3 | C3 | C16 | H161 | 176.2° | 180.0° |
| H3 | C3 | C16 | H162 | 56.3° | 60.0° |
| H3 | C3 | C16 | H163 | 63.7° | 60.0° |
| H161 | C16 | H162 | H163 | 120.0° | 120.0° |
| H13 | C13 | C12 | H12 | 1.2° | 0.0° |
| H151 | C15 | H152 | H153 | 119.9° | 120.0° |
| H12 | C12 | C11 | H11 | 0.9° | 0.0° |
| H101 | C10 | H102 | H103 | 120.0° | 120.1° |
