105
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| B | O1 | sing | 1.42Å | 1.48Å | |
| B | O2 | sing | 1.42Å | 1.46Å | |
| B | C3 | sing | 1.57Å | 1.60Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| C3 | N4 | sing | 1.46Å | 1.49Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.12Å | |
| N4 | C5 | sing | 1.35Å | 1.36Å | |
| N4 | H4 | sing | 0.97Å | 1.02Å | |
| C5 | O6 | doub | 1.22Å | 1.24Å | |
| C5 | C7 | sing | 1.47Å | 1.45Å | |
| C7 | C8 | doub | 1.37Å | 1.32Å | Aromatic |
| C7 | C12 | sing | 1.48Å | 1.43Å | Aromatic |
| N11 | O10 | sing | 1.21Å | 1.42Å | Aromatic |
| N11 | C12 | doub | 1.31Å | 1.32Å | Aromatic |
| O10 | C8 | sing | 1.33Å | 1.32Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C12 | C13 | sing | 1.48Å | 1.51Å | Aromatic |
| C9 | H91 | sing | 1.09Å | 1.11Å | |
| C9 | H92 | sing | 1.09Å | 1.12Å | |
| C9 | H93 | sing | 1.09Å | 1.12Å | |
| C13 | C14 | doub | 1.39Å | 1.46Å | Aromatic |
| C13 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | CL1 | sing | 1.74Å | 1.83Å | |
| C14 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | C17 | sing | 1.38Å | 1.43Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | doub | 1.38Å | 1.42Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | B | O2 | 109.9° | 120.0° |
| O1 | B | C3 | 111.0° | 120.0° |
| B | O1 | H1 | 109.8° | 106.8° |
| O2 | B | C3 | 110.3° | 120.0° |
| B | O2 | H2 | 109.8° | 106.8° |
| B | C3 | N4 | 111.2° | 109.5° |
| B | C3 | H31 | 111.6° | 109.5° |
| B | C3 | H32 | 111.5° | 109.5° |
| N4 | C3 | H31 | 111.6° | 109.5° |
| N4 | C3 | H32 | 111.6° | 109.5° |
| C3 | N4 | C5 | 121.9° | 120.0° |
| C3 | N4 | H4 | 123.9° | 120.0° |
| H31 | C3 | H32 | 98.8° | 109.4° |
| C5 | N4 | H4 | 114.1° | 119.9° |
| N4 | C5 | O6 | 123.1° | 120.0° |
| N4 | C5 | C7 | 116.9° | 120.0° |
| O6 | C5 | C7 | 120.0° | 120.0° |
| C5 | C7 | C8 | 137.4° | 128.6° |
| C5 | C7 | C12 | 123.2° | 128.6° |
| C8 | C7 | C12 | 99.4° | 102.8° |
| C7 | C8 | O10 | 118.2° | 106.6° |
| C7 | C8 | C9 | 120.9° | 126.7° |
| C7 | C12 | N11 | 112.4° | 105.1° |
| C7 | C12 | C13 | 133.1° | 127.4° |
| O10 | N11 | C12 | 106.4° | 112.1° |
| N11 | O10 | C8 | 103.6° | 113.4° |
| N11 | C12 | C13 | 114.5° | 127.5° |
| O10 | C8 | C9 | 120.9° | 126.7° |
| C8 | C9 | H91 | 120.9° | 109.4° |
| C8 | C9 | H92 | 108.1° | 109.5° |
| C8 | C9 | H93 | 108.1° | 109.5° |
| C12 | C13 | C14 | 120.7° | 120.1° |
| C12 | C13 | C18 | 119.1° | 120.1° |
| H91 | C9 | H92 | 108.2° | 109.5° |
| H91 | C9 | H93 | 108.1° | 109.5° |
| H92 | C9 | H93 | 101.7° | 109.4° |
| C14 | C13 | C18 | 119.9° | 119.8° |
| C13 | C14 | CL1 | 122.4° | 120.1° |
| C13 | C14 | C15 | 119.4° | 119.8° |
| C13 | C18 | C17 | 119.9° | 119.9° |
| C13 | C18 | H18 | 119.8° | 120.1° |
| CL1 | C14 | C15 | 118.2° | 120.0° |
| C14 | C15 | C16 | 120.1° | 120.1° |
| C14 | C15 | H15 | 119.8° | 120.0° |
| C16 | C15 | H15 | 120.1° | 120.0° |
| C15 | C16 | C17 | 120.2° | 120.3° |
| C15 | C16 | H16 | 119.8° | 119.9° |
| C17 | C16 | H16 | 120.0° | 119.9° |
| C16 | C17 | C18 | 120.4° | 120.1° |
| C16 | C17 | H17 | 119.9° | 120.0° |
| C18 | C17 | H17 | 119.6° | 119.9° |
| C17 | C18 | H18 | 120.3° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | B | O2 | C3 | 122.6° | 179.9° |
| O1 | B | O2 | H2 | 180.0° | 179.9° |
| O1 | B | C3 | N4 | 16.6° | 180.0° |
| O1 | B | C3 | H31 | 141.9° | 59.9° |
| O1 | B | C3 | H32 | 108.7° | 60.0° |
| O2 | B | O1 | H1 | 179.9° | 0.0° |
| O2 | B | C3 | N4 | 105.4° | 0.0° |
| O2 | B | C3 | H31 | 19.9° | 120.0° |
| O2 | B | C3 | H32 | 129.3° | 120.1° |
| C3 | B | O1 | H1 | 57.9° | 180.0° |
| C3 | B | O2 | H2 | 57.4° | 0.0° |
| B | C3 | N4 | H31 | 125.3° | 120.0° |
| B | C3 | N4 | H32 | 125.2° | 120.0° |
| B | C3 | H31 | H32 | 117.4° | 120.0° |
| B | C3 | N4 | C5 | 162.0° | 90.0° |
| B | C3 | N4 | H4 | 17.9° | 90.0° |
| N4 | C3 | H31 | H32 | 117.6° | 120.0° |
| C3 | N4 | C5 | H4 | 180.0° | 180.0° |
| C3 | N4 | C5 | O6 | 2.0° | 0.0° |
| C3 | N4 | C5 | C7 | 179.0° | 180.0° |
| H31 | C3 | N4 | C5 | 72.7° | 150.0° |
| H31 | C3 | N4 | H4 | 107.3° | 30.0° |
| H32 | C3 | N4 | C5 | 36.8° | 30.0° |
| H32 | C3 | N4 | H4 | 143.2° | 150.0° |
| N4 | C5 | O6 | C7 | 176.9° | 180.0° |
| N4 | C5 | C7 | C8 | 128.2° | 94.6° |
| N4 | C5 | C7 | C12 | 51.0° | 85.0° |
| H4 | N4 | C5 | O6 | 178.0° | 180.0° |
| H4 | N4 | C5 | C7 | 1.0° | 0.0° |
| O6 | C5 | C7 | C8 | 54.7° | 85.4° |
| O6 | C5 | C7 | C12 | 126.1° | 95.0° |
| C5 | C7 | C8 | C12 | 179.3° | 179.7° |
| C5 | C7 | C12 | N11 | 179.2° | 180.0° |
| C5 | C7 | C8 | O10 | 179.6° | 180.0° |
| C5 | C7 | C8 | C9 | 0.8° | 0.3° |
| C5 | C7 | C12 | C13 | 3.6° | 0.2° |
| C7 | C8 | O10 | N11 | 0.4° | 0.2° |
| C8 | C7 | C12 | N11 | 1.4° | 0.4° |
| C7 | C8 | O10 | C9 | 179.6° | 179.7° |
| C8 | C7 | C12 | C13 | 175.8° | 179.9° |
| C7 | C8 | C9 | H91 | 180.0° | 179.7° |
| C7 | C8 | C9 | H92 | 54.7° | 60.3° |
| C7 | C8 | C9 | H93 | 54.7° | 59.7° |
| C7 | C12 | N11 | O10 | 1.2° | 0.2° |
| C7 | C12 | N11 | C13 | 177.8° | 179.7° |
| C12 | C7 | C8 | O10 | 1.0° | 0.3° |
| C12 | C7 | C8 | C9 | 178.6° | 180.0° |
| C7 | C12 | C13 | C14 | 57.9° | 174.4° |
| C7 | C12 | C13 | C18 | 115.3° | 5.3° |
| N11 | O10 | C8 | C9 | 179.2° | 179.9° |
| O10 | N11 | C12 | C13 | 176.5° | 180.0° |
| C12 | N11 | O10 | C8 | 0.6° | 0.0° |
| N11 | C12 | C13 | C14 | 124.9° | 5.9° |
| N11 | C12 | C13 | C18 | 61.9° | 174.4° |
| O10 | C8 | C9 | H91 | 0.4° | 0.0° |
| O10 | C8 | C9 | H92 | 125.7° | 120.1° |
| O10 | C8 | C9 | H93 | 124.9° | 120.0° |
| C8 | C9 | H91 | H92 | 125.3° | 120.0° |
| C8 | C9 | H91 | H93 | 125.3° | 120.0° |
| C8 | C9 | H92 | H93 | 113.7° | 120.0° |
| C12 | C13 | C14 | C18 | 173.2° | 179.7° |
| C12 | C13 | C14 | CL1 | 8.0° | 0.3° |
| C12 | C13 | C14 | C15 | 171.0° | 179.7° |
| C12 | C13 | C18 | C17 | 171.4° | 180.0° |
| C12 | C13 | C18 | H18 | 8.6° | 0.1° |
| H91 | C9 | H92 | H93 | 113.7° | 120.0° |
| C13 | C14 | CL1 | C15 | 179.0° | 179.4° |
| C13 | C14 | C15 | C16 | 1.2° | 0.6° |
| C13 | C14 | C15 | H15 | 178.7° | 179.7° |
| C14 | C13 | C18 | C17 | 1.9° | 0.2° |
| C14 | C13 | C18 | H18 | 178.1° | 179.8° |
| C18 | C13 | C14 | CL1 | 178.8° | 180.0° |
| C18 | C13 | C14 | C15 | 2.2° | 0.6° |
| C13 | C18 | C17 | C16 | 0.7° | 0.1° |
| C13 | C18 | C17 | H18 | 180.0° | 180.0° |
| C13 | C18 | C17 | H17 | 179.2° | 180.0° |
| CL1 | C14 | C15 | C16 | 179.7° | 180.0° |
| CL1 | C14 | C15 | H15 | 0.4° | 0.3° |
| C14 | C15 | C16 | H15 | 179.9° | 179.7° |
| C14 | C15 | C16 | C17 | 0.1° | 0.3° |
| C14 | C15 | C16 | H16 | 180.0° | 179.7° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.2° | 0.0° |
| C15 | C16 | C17 | H17 | 179.8° | 179.9° |
| H15 | C15 | C16 | C17 | 179.9° | 180.0° |
| H15 | C15 | C16 | H16 | 0.1° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | H18 | 179.3° | 179.9° |
| H16 | C16 | C17 | C18 | 179.8° | 180.0° |
| H16 | C16 | C17 | H17 | 0.2° | 0.1° |
| H17 | C17 | C18 | H18 | 0.8° | 0.0° |
