A01
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 | 1.36Å | |
| C5 | C7 | sing | 1.47Å | 1.53Å | |
| N4 | C3 | sing | 1.46Å | 1.36Å | |
| C3 | B | sing | 1.60Å | 1.58Å | |
| B | O1 | sing | 1.37Å | 1.54Å | |
| B | O2 | sing | 1.37Å | 1.54Å | |
| B | OXT | sing | 1.37Å | 1.54Å | |
| C7 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | O9 | sing | 1.36Å | 1.37Å | |
| C8 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| O9 | C10 | sing | 1.43Å | 1.43Å | |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | O15 | sing | 1.36Å | 1.36Å | |
| O15 | C15 | sing | 1.43Å | 1.43Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| 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 | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| 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 |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O6 | C5 | N4 | 125.1° | 120.0° |
| O6 | C5 | C7 | 120.0° | 120.0° |
| N4 | C5 | C7 | 114.9° | 120.0° |
| C5 | N4 | C3 | 124.3° | 120.1° |
| C5 | N4 | H4 | 117.8° | 120.0° |
| C5 | C7 | C8 | 118.6° | 120.2° |
| C5 | C7 | C14 | 120.9° | 120.2° |
| N4 | C3 | B | 109.2° | 109.5° |
| C3 | N4 | H4 | 117.9° | 120.0° |
| N4 | C3 | H31C | 109.6° | 109.5° |
| N4 | C3 | H32C | 109.6° | 109.5° |
| C3 | B | O1 | 110.2° | 109.5° |
| C3 | B | O2 | 109.6° | 109.5° |
| C3 | B | OXT | 104.5° | 109.4° |
| B | C3 | H31C | 109.6° | 109.5° |
| B | C3 | H32C | 109.6° | 109.5° |
| O1 | B | O2 | 109.6° | 109.5° |
| O1 | B | OXT | 102.0° | 109.5° |
| B | O1 | H1 | 109.5° | 114.0° |
| O2 | B | OXT | 120.5° | 109.5° |
| B | O2 | H2 | 109.5° | 114.0° |
| B | OXT | HXT | 109.5° | 114.0° |
| C8 | C7 | C14 | 120.4° | 119.5° |
| C7 | C8 | O9 | 119.3° | 120.1° |
| C7 | C8 | C11 | 119.7° | 119.8° |
| C7 | C14 | C13 | 119.9° | 119.8° |
| C7 | C14 | O15 | 121.4° | 120.1° |
| O9 | C8 | C11 | 120.9° | 120.1° |
| C8 | O9 | C10 | 122.5° | 117.0° |
| C8 | C11 | C12 | 119.7° | 120.2° |
| C8 | C11 | H11 | 120.2° | 119.9° |
| O9 | C10 | H101 | 109.5° | 109.5° |
| O9 | C10 | H102 | 109.4° | 109.5° |
| O9 | C10 | H103 | 109.5° | 109.5° |
| C11 | C12 | C13 | 120.5° | 120.5° |
| C12 | C11 | H11 | 120.1° | 119.9° |
| C11 | C12 | H12 | 119.7° | 119.8° |
| C12 | C13 | C14 | 119.8° | 120.2° |
| C13 | C12 | H12 | 119.8° | 119.7° |
| C12 | C13 | H13 | 120.1° | 119.9° |
| C13 | C14 | O15 | 118.7° | 120.1° |
| C14 | C13 | H13 | 120.1° | 119.9° |
| C14 | O15 | C15 | 118.3° | 117.0° |
| O15 | C15 | H151 | 109.5° | 109.4° |
| O15 | C15 | H152 | 109.5° | 109.5° |
| O15 | C15 | H153 | 109.5° | 109.4° |
| H31C | C3 | H32C | 109.2° | 109.4° |
| H101 | C10 | H102 | 109.5° | 109.4° |
| H101 | C10 | H103 | 109.5° | 109.5° |
| H102 | C10 | H103 | 109.5° | 109.4° |
| H151 | C15 | H152 | 109.4° | 109.5° |
| H151 | C15 | H153 | 109.5° | 109.5° |
| H152 | C15 | H153 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C5 | N4 | C7 | 178.1° | 179.7° |
| O6 | C5 | N4 | C3 | 3.0° | 0.0° |
| O6 | C5 | C7 | C8 | 141.0° | 90.0° |
| O6 | C5 | C7 | C14 | 36.9° | 90.3° |
| O6 | C5 | N4 | H4 | 177.0° | 180.0° |
| C5 | N4 | C3 | H4 | 180.0° | 180.0° |
| C5 | N4 | C3 | B | 151.5° | 95.0° |
| N4 | C5 | C7 | C8 | 37.2° | 90.3° |
| N4 | C5 | C7 | C14 | 144.9° | 89.5° |
| C5 | N4 | C3 | H31C | 31.5° | 145.0° |
| C5 | N4 | C3 | H32C | 88.4° | 25.0° |
| C7 | C5 | N4 | C3 | 178.9° | 179.7° |
| C5 | C7 | C8 | C14 | 178.0° | 179.8° |
| C5 | C7 | C8 | O9 | 2.6° | 0.0° |
| C5 | C7 | C8 | C11 | 177.3° | 180.0° |
| C5 | C7 | C14 | C13 | 177.3° | 179.8° |
| C5 | C7 | C14 | O15 | 3.2° | 0.0° |
| C7 | C5 | N4 | H4 | 1.1° | 0.3° |
| N4 | C3 | B | H31C | 120.0° | 120.0° |
| N4 | C3 | B | H32C | 120.1° | 120.0° |
| N4 | C3 | B | O1 | 69.8° | 60.0° |
| N4 | C3 | B | O2 | 50.9° | 180.0° |
| N4 | C3 | B | OXT | 178.7° | 60.0° |
| N4 | C3 | H31C | H32C | 120.1° | 120.0° |
| C3 | B | O1 | O2 | 120.7° | 120.0° |
| C3 | B | O1 | OXT | 110.6° | 120.0° |
| C3 | B | O2 | OXT | 121.2° | 120.0° |
| B | C3 | N4 | H4 | 28.6° | 85.0° |
| B | C3 | H31C | H32C | 120.1° | 120.0° |
| C3 | B | O1 | H1 | 142.7° | 60.0° |
| C3 | B | O2 | H2 | 50.0° | 60.0° |
| C3 | B | OXT | HXT | 172.8° | 180.0° |
| O1 | B | O2 | OXT | 117.8° | 120.0° |
| O1 | B | C3 | H31C | 50.2° | 60.0° |
| O1 | B | C3 | H32C | 170.1° | 180.0° |
| O1 | B | O2 | H2 | 171.0° | 180.0° |
| O1 | B | OXT | HXT | 58.0° | 60.0° |
| O2 | B | C3 | H31C | 170.9° | 60.0° |
| O2 | B | C3 | H32C | 69.2° | 60.0° |
| O2 | B | O1 | H1 | 22.0° | 180.0° |
| O2 | B | OXT | HXT | 63.5° | 60.0° |
| OXT | B | C3 | H31C | 58.7° | 180.0° |
| OXT | B | C3 | H32C | 61.2° | 60.0° |
| OXT | B | O1 | H1 | 106.8° | 60.0° |
| OXT | B | O2 | H2 | 71.2° | 60.0° |
| C7 | C8 | O9 | C11 | 180.0° | 180.0° |
| C7 | C8 | O9 | C10 | 169.0° | 180.0° |
| C7 | C8 | C11 | C12 | 0.0° | 0.0° |
| C8 | C7 | C14 | C13 | 0.6° | 0.5° |
| C8 | C7 | C14 | O15 | 178.8° | 179.7° |
| C7 | C8 | C11 | H11 | 180.0° | 180.0° |
| C14 | C7 | C8 | O9 | 179.4° | 179.8° |
| C14 | C7 | C8 | C11 | 0.6° | 0.2° |
| C7 | C14 | C13 | C12 | 0.1° | 0.5° |
| C7 | C14 | C13 | O15 | 179.5° | 179.8° |
| C7 | C14 | O15 | C15 | 174.7° | 180.0° |
| C7 | C14 | C13 | H13 | 179.9° | 179.7° |
| O9 | C8 | C11 | C12 | 179.9° | 180.0° |
| O9 | C8 | C11 | H11 | 0.0° | 0.0° |
| C8 | O9 | C10 | H101 | 101.2° | 59.9° |
| C8 | O9 | C10 | H102 | 18.8° | 60.1° |
| C8 | O9 | C10 | H103 | 138.8° | 180.0° |
| C11 | C8 | O9 | C10 | 11.0° | 0.1° |
| C8 | C11 | C12 | H11 | 180.0° | 180.0° |
| C8 | C11 | C12 | C13 | 0.7° | 0.1° |
| C8 | C11 | C12 | H12 | 179.2° | 180.0° |
| O9 | C10 | H101 | H102 | 120.0° | 120.0° |
| O9 | C10 | H101 | H103 | 120.0° | 120.1° |
| O9 | C10 | H102 | H103 | 120.0° | 120.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.8° | 0.3° |
| C11 | C12 | C13 | H13 | 179.2° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.7° |
| C12 | C13 | C14 | O15 | 179.6° | 179.7° |
| C13 | C12 | C11 | H11 | 179.3° | 180.0° |
| C13 | C14 | O15 | C15 | 4.8° | 0.2° |
| C14 | C13 | C12 | H12 | 179.2° | 179.8° |
| O15 | C14 | C13 | H13 | 0.4° | 0.0° |
| C14 | O15 | C15 | H151 | 58.6° | 60.0° |
| C14 | O15 | C15 | H152 | 61.4° | 60.1° |
| C14 | O15 | C15 | H153 | 178.6° | 180.0° |
| O15 | C15 | H151 | H152 | 120.0° | 120.0° |
| O15 | C15 | H151 | H153 | 120.0° | 120.0° |
| O15 | C15 | H152 | H153 | 120.0° | 120.0° |
| H4 | N4 | C3 | H31C | 148.5° | 35.0° |
| H4 | N4 | C3 | H32C | 91.6° | 155.0° |
| H11 | C11 | C12 | H12 | 0.7° | 0.0° |
| H101 | C10 | H102 | H103 | 120.0° | 120.0° |
| H12 | C12 | C13 | H13 | 0.8° | 0.0° |
| H151 | C15 | H152 | H153 | 120.0° | 120.1° |
