EWB
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 | 1.33Å | |
| C5 | C7 | sing | 1.48Å | 1.50Å | |
| N4 | C3 | sing | 1.46Å | 1.45Å | |
| C3 | C16 | sing | 1.53Å | 1.52Å | |
| C3 | B | sing | 1.60Å | 1.60Å | |
| B | O1 | sing | 1.37Å | 1.53Å | |
| B | O2 | sing | 1.37Å | 1.54Å | |
| B | OXO | sing | 1.37Å | 68.49Å | |
| C7 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C8 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C17 | sing | 1.51Å | 1.52Å | |
| C17 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| 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 | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| OXO | HX | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C5 | N4 | 121.8° | 120.0° |
| O6 | C5 | C7 | 118.4° | 120.0° |
| N4 | C5 | C7 | 119.9° | 120.1° |
| C5 | N4 | C3 | 118.7° | 120.1° |
| C5 | N4 | H4 | 120.7° | 120.0° |
| C5 | C7 | C8 | 123.3° | 120.1° |
| C5 | C7 | C14 | 117.1° | 120.1° |
| N4 | C3 | C16 | 106.7° | 109.5° |
| N4 | C3 | B | 113.6° | 109.5° |
| C3 | N4 | H4 | 120.6° | 120.0° |
| N4 | C3 | H3 | 108.6° | 109.5° |
| C16 | C3 | B | 109.3° | 109.4° |
| C16 | C3 | H3 | 113.0° | 109.5° |
| C3 | C16 | H161 | 109.5° | 109.5° |
| C3 | C16 | H162 | 109.4° | 109.4° |
| C3 | C16 | H163 | 109.5° | 109.4° |
| C3 | B | O1 | 111.0° | 109.5° |
| C3 | B | O2 | 109.7° | 109.5° |
| C3 | B | OXO | 159.5° | 109.4° |
| B | C3 | H3 | 105.9° | 109.4° |
| O1 | B | O2 | 110.9° | 109.5° |
| O1 | B | OXO | 81.5° | 109.5° |
| B | O1 | H1 | 109.5° | 114.0° |
| O2 | B | OXO | 49.8° | 109.5° |
| B | O2 | H2 | 109.5° | 114.0° |
| B | OXO | HX | 90.0° | 114.0° |
| C8 | C7 | C14 | 119.6° | 119.7° |
| C7 | C8 | C11 | 118.9° | 119.8° |
| C7 | C8 | C9 | 122.7° | 120.1° |
| C7 | C14 | C13 | 121.4° | 119.9° |
| C7 | C14 | H14 | 119.3° | 120.0° |
| C11 | C8 | C9 | 118.4° | 120.1° |
| C8 | C11 | C12 | 121.1° | 120.2° |
| C8 | C11 | H11 | 119.5° | 120.0° |
| C8 | C9 | C17 | 112.0° | 109.5° |
| C8 | C9 | H91C | 108.7° | 109.5° |
| C8 | C9 | H92C | 108.1° | 109.5° |
| C11 | C12 | C13 | 120.0° | 120.3° |
| C12 | C11 | H11 | 119.5° | 119.9° |
| C11 | C12 | H12 | 120.0° | 119.9° |
| C12 | C13 | C14 | 119.1° | 120.1° |
| C13 | C12 | H12 | 120.0° | 119.8° |
| C12 | C13 | H13 | 120.5° | 119.9° |
| C13 | C14 | H14 | 119.3° | 120.1° |
| C14 | C13 | H13 | 120.5° | 119.9° |
| C9 | C17 | C22 | 119.6° | 120.0° |
| C9 | C17 | C18 | 121.3° | 120.0° |
| C17 | C9 | H91C | 108.6° | 109.4° |
| C17 | C9 | H92C | 108.1° | 109.4° |
| C22 | C17 | C18 | 119.1° | 120.0° |
| C17 | C22 | C21 | 120.5° | 120.0° |
| C17 | C22 | H22 | 119.8° | 120.0° |
| C17 | C18 | C19 | 120.4° | 120.0° |
| C17 | C18 | H18 | 119.8° | 120.0° |
| C22 | C21 | C20 | 120.3° | 120.0° |
| C21 | C22 | H22 | 119.8° | 120.1° |
| C22 | C21 | H21 | 119.8° | 120.0° |
| C21 | C20 | C19 | 119.4° | 120.0° |
| C20 | C21 | H21 | 119.9° | 120.0° |
| C21 | C20 | H20 | 120.3° | 120.0° |
| C20 | C19 | C18 | 120.3° | 120.0° |
| C19 | C20 | H20 | 120.3° | 120.0° |
| C20 | C19 | H19 | 119.8° | 120.0° |
| C19 | C18 | H18 | 119.8° | 120.0° |
| C18 | C19 | H19 | 119.9° | 120.0° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H161 | C16 | H163 | 109.5° | 109.5° |
| H162 | C16 | H163 | 109.5° | 109.5° |
| H91C | C9 | H92C | 111.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C5 | N4 | C7 | 178.6° | 179.8° |
| O6 | C5 | N4 | C3 | 0.8° | 0.0° |
| O6 | C5 | C7 | C8 | 59.0° | 5.5° |
| O6 | C5 | C7 | C14 | 119.5° | 174.2° |
| O6 | C5 | N4 | H4 | 179.2° | 179.9° |
| C5 | N4 | C3 | H4 | 180.0° | 179.9° |
| C5 | N4 | C3 | C16 | 106.8° | 135.0° |
| C5 | N4 | C3 | B | 132.8° | 105.0° |
| N4 | C5 | C7 | C8 | 122.3° | 174.2° |
| N4 | C5 | C7 | C14 | 59.2° | 6.0° |
| C5 | N4 | C3 | H3 | 15.2° | 15.0° |
| C7 | C5 | N4 | C3 | 177.9° | 179.7° |
| C5 | C7 | C8 | C14 | 178.5° | 179.8° |
| C5 | C7 | C8 | C11 | 179.3° | 180.0° |
| C5 | C7 | C8 | C9 | 1.6° | 0.0° |
| C5 | C7 | C14 | C13 | 178.8° | 179.6° |
| C7 | C5 | N4 | H4 | 2.1° | 0.2° |
| C5 | C7 | C14 | H14 | 1.2° | 0.1° |
| N4 | C3 | C16 | B | 123.2° | 120.0° |
| N4 | C3 | C16 | H3 | 119.2° | 120.0° |
| N4 | C3 | B | H3 | 119.1° | 120.0° |
| N4 | C3 | B | O1 | 58.5° | 60.0° |
| N4 | C3 | B | O2 | 64.5° | 180.0° |
| N4 | C3 | B | OXO | 66.7° | 60.0° |
| N4 | C3 | C16 | H161 | 42.4° | 180.0° |
| N4 | C3 | C16 | H162 | 77.6° | 60.0° |
| N4 | C3 | C16 | H163 | 162.4° | 60.0° |
| C16 | C3 | B | H3 | 122.0° | 120.0° |
| C16 | C3 | B | O1 | 60.4° | 60.0° |
| C16 | C3 | B | O2 | 176.6° | 60.0° |
| C16 | C3 | B | OXO | 174.4° | 180.0° |
| C16 | C3 | N4 | H4 | 73.2° | 45.1° |
| C3 | C16 | H161 | H162 | 120.0° | 120.0° |
| C3 | C16 | H161 | H163 | 120.0° | 120.0° |
| C3 | C16 | H162 | H163 | 120.0° | 119.9° |
| C3 | B | O1 | O2 | 122.3° | 120.0° |
| C3 | B | O1 | OXO | 163.2° | 120.0° |
| C3 | B | O2 | OXO | 179.0° | 120.0° |
| B | C3 | N4 | H4 | 47.2° | 74.9° |
| B | C3 | C16 | H161 | 80.8° | 60.0° |
| B | C3 | C16 | H162 | 159.2° | 60.0° |
| B | C3 | C16 | H163 | 39.2° | 180.0° |
| C3 | B | O1 | H1 | 146.1° | 59.9° |
| C3 | B | O2 | H2 | 79.0° | 60.0° |
| C3 | B | OXO | HX | 90.0° | 180.0° |
| O1 | B | O2 | OXO | 58.0° | 120.0° |
| O1 | B | C3 | H3 | 177.6° | 180.0° |
| O1 | B | O2 | H2 | 158.0° | 180.0° |
| O1 | B | OXO | HX | 90.0° | 60.0° |
| O2 | B | C3 | H3 | 54.6° | 60.0° |
| O2 | B | O1 | H1 | 91.7° | 179.9° |
| O2 | B | OXO | HX | 90.0° | 60.0° |
| OXO | B | C3 | H3 | 52.4° | 60.0° |
| OXO | B | O1 | H1 | 50.7° | 60.1° |
| OXO | B | O2 | H2 | 100.0° | 60.0° |
| C7 | C8 | C11 | C9 | 179.2° | 180.0° |
| C7 | C8 | C11 | C12 | 0.9° | 0.0° |
| C8 | C7 | C14 | C13 | 0.3° | 0.6° |
| C7 | C8 | C9 | C17 | 69.3° | 175.3° |
| C8 | C7 | C14 | H14 | 179.7° | 179.7° |
| C7 | C8 | C11 | H11 | 179.1° | 180.0° |
| C7 | C8 | C9 | H91C | 50.7° | 55.3° |
| C7 | C8 | C9 | H92C | 171.7° | 64.7° |
| C14 | C7 | C8 | C11 | 0.8° | 0.2° |
| C14 | C7 | C8 | C9 | 180.0° | 179.8° |
| C7 | C14 | C13 | C12 | 0.2° | 0.6° |
| C7 | C14 | C13 | H14 | 180.0° | 179.7° |
| C7 | C14 | C13 | H13 | 179.8° | 179.7° |
| C8 | C11 | C12 | H11 | 180.0° | 179.9° |
| C8 | C11 | C12 | C13 | 0.4° | 0.0° |
| C11 | C8 | C9 | C17 | 109.8° | 4.7° |
| C11 | C8 | C9 | H91C | 130.2° | 124.7° |
| C11 | C8 | C9 | H92C | 9.1° | 115.3° |
| C8 | C11 | C12 | H12 | 179.5° | 180.0° |
| C9 | C8 | C11 | C12 | 179.9° | 179.9° |
| C8 | C9 | C17 | H91C | 120.0° | 120.0° |
| C8 | C9 | C17 | H92C | 118.9° | 120.0° |
| C8 | C9 | C17 | C22 | 139.4° | 94.5° |
| C8 | C9 | C17 | C18 | 40.9° | 85.7° |
| C9 | C8 | C11 | H11 | 0.1° | 0.0° |
| C8 | C9 | H91C | H92C | 119.0° | 120.1° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.3° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.6° |
| C12 | C13 | C14 | H14 | 179.8° | 179.7° |
| C13 | C12 | C11 | H11 | 179.6° | 179.9° |
| C14 | C13 | C12 | H12 | 179.9° | 179.7° |
| C9 | C17 | C22 | C18 | 179.7° | 179.8° |
| C9 | C17 | C22 | C21 | 179.9° | 179.9° |
| C9 | C17 | C18 | C19 | 179.9° | 179.8° |
| C17 | C9 | H91C | H92C | 119.0° | 119.9° |
| C9 | C17 | C22 | H22 | 0.1° | 0.0° |
| C9 | C17 | C18 | H18 | 0.1° | 0.0° |
| C17 | C22 | C21 | H22 | 180.0° | 179.9° |
| C17 | C22 | C21 | C20 | 0.0° | 0.1° |
| C22 | C17 | C18 | C19 | 0.3° | 0.5° |
| C22 | C17 | C9 | H91C | 19.4° | 25.6° |
| C22 | C17 | C9 | H92C | 101.6° | 145.5° |
| C22 | C17 | C18 | H18 | 179.8° | 179.8° |
| C17 | C22 | C21 | H21 | 180.0° | 180.0° |
| C18 | C17 | C22 | C21 | 0.2° | 0.3° |
| C17 | C18 | C19 | C20 | 0.1° | 0.4° |
| C17 | C18 | C19 | H18 | 180.0° | 179.8° |
| C18 | C17 | C9 | H91C | 160.9° | 154.2° |
| C18 | C17 | C9 | H92C | 78.0° | 34.3° |
| C18 | C17 | C22 | H22 | 179.8° | 179.8° |
| C17 | C18 | C19 | H19 | 179.9° | 179.7° |
| C22 | C21 | C20 | H21 | 180.0° | 179.9° |
| C22 | C21 | C20 | C19 | 0.2° | 0.0° |
| C22 | C21 | C20 | H20 | 179.8° | 180.0° |
| C21 | C20 | C19 | H20 | 180.0° | 179.9° |
| C21 | C20 | C19 | C18 | 0.1° | 0.2° |
| C20 | C21 | C22 | H22 | 180.0° | 180.0° |
| C21 | C20 | C19 | H19 | 179.9° | 179.9° |
| C20 | C19 | C18 | H19 | 180.0° | 179.9° |
| C20 | C19 | C18 | H18 | 179.9° | 179.8° |
| C19 | C20 | C21 | H21 | 179.8° | 180.0° |
| C18 | C19 | C20 | H20 | 179.9° | 179.9° |
| H4 | N4 | C3 | H3 | 164.8° | 165.1° |
| H3 | C3 | C16 | H161 | 161.6° | 60.0° |
| H3 | C3 | C16 | H162 | 41.6° | 180.0° |
| H3 | C3 | C16 | H163 | 78.4° | 60.1° |
| H161 | C16 | H162 | H163 | 120.0° | 120.0° |
| H14 | C14 | C13 | H13 | 0.2° | 0.0° |
| H11 | C11 | C12 | H12 | 0.4° | 0.0° |
| H12 | C12 | C13 | H13 | 0.1° | 0.1° |
| H22 | C22 | C21 | H21 | 0.0° | 0.1° |
| H18 | C18 | C19 | H19 | 0.1° | 0.1° |
| H21 | C21 | C20 | H20 | 0.2° | 0.1° |
| H20 | C20 | C19 | H19 | 0.1° | 0.0° |
