BJP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.53Å | 1.55Å | |
| C2 | C5 | sing | 1.51Å | 1.55Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C1 | B | sing | 1.57Å | 1.56Å | |
| C1 | N1 | sing | 1.46Å | 1.45Å | |
| C1 | H1 | sing | 1.09Å | 1.11Å | |
| C11 | O3 | sing | 1.35Å | 1.24Å | |
| C11 | O4 | doub | 1.21Å | 1.27Å | |
| C11 | C9 | sing | 1.48Å | 1.53Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| B | OB1 | sing | 1.42Å | 1.44Å | |
| B | OB2 | sing | 1.42Å | 1.46Å | |
| OB1 | HOB1 | sing | 0.97Å | 0.95Å | |
| C6 | C5 | doub | 1.38Å | 1.55Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.55Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C5 | C10 | sing | 1.38Å | 1.54Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.55Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C10 | C9 | doub | 1.40Å | 1.53Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C8 | C9 | sing | 1.40Å | 1.54Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| OB2 | HOB2 | sing | 0.97Å | 0.95Å | |
| C19 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C25 | sing | 1.51Å | 1.41Å | |
| C20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | H201 | sing | 1.08Å | 1.10Å | |
| C21 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | H211 | sing | 1.08Å | 1.10Å | |
| C22 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | H221 | sing | 1.08Å | 1.10Å | |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | H231 | sing | 1.08Å | 1.10Å | |
| C24 | H241 | sing | 1.08Å | 1.10Å | |
| C25 | C26 | sing | 1.51Å | 1.55Å | |
| C25 | H251 | sing | 1.09Å | 1.12Å | |
| C25 | H252 | sing | 1.09Å | 1.11Å | |
| C26 | O6 | doub | 1.21Å | 1.24Å | |
| C26 | N1 | sing | 1.35Å | 1.32Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C5 | 122.4° | 109.4° |
| C1 | C2 | H21 | 107.6° | 109.5° |
| C1 | C2 | H22 | 107.6° | 109.5° |
| C2 | C1 | B | 111.6° | 109.5° |
| C2 | C1 | N1 | 99.3° | 109.4° |
| C2 | C1 | H1 | 114.6° | 109.5° |
| C5 | C2 | H21 | 107.6° | 109.4° |
| C5 | C2 | H22 | 107.6° | 109.5° |
| C2 | C5 | C6 | 120.6° | 120.0° |
| C2 | C5 | C10 | 119.0° | 119.9° |
| H21 | C2 | H22 | 102.2° | 109.5° |
| B | C1 | N1 | 109.5° | 109.5° |
| B | C1 | H1 | 105.3° | 109.6° |
| C1 | B | OB1 | 111.0° | 120.1° |
| C1 | B | OB2 | 99.3° | 120.0° |
| N1 | C1 | H1 | 116.6° | 109.4° |
| C1 | N1 | C26 | 120.9° | 120.0° |
| C1 | N1 | HN1 | 123.9° | 120.0° |
| O3 | C11 | O4 | 123.6° | 120.1° |
| O3 | C11 | C9 | 117.2° | 120.0° |
| C11 | O3 | HO3 | 123.6° | 120.0° |
| O4 | C11 | C9 | 119.2° | 119.9° |
| C11 | C9 | C10 | 138.4° | 120.2° |
| C11 | C9 | C8 | 99.9° | 120.1° |
| OB1 | B | OB2 | 111.2° | 120.0° |
| B | OB1 | HOB1 | 111.0° | 106.8° |
| B | OB2 | HOB2 | 99.3° | 106.8° |
| C5 | C6 | C7 | 120.3° | 120.3° |
| C5 | C6 | H6 | 119.8° | 119.8° |
| C6 | C5 | C10 | 120.3° | 120.1° |
| C7 | C6 | H6 | 119.9° | 119.9° |
| C6 | C7 | C8 | 119.2° | 120.2° |
| C6 | C7 | H7 | 120.5° | 119.9° |
| C5 | C10 | C9 | 118.9° | 119.9° |
| C5 | C10 | H10 | 120.9° | 120.0° |
| C8 | C7 | H7 | 120.3° | 119.9° |
| C7 | C8 | C9 | 119.5° | 119.8° |
| C7 | C8 | H8 | 120.4° | 120.1° |
| C9 | C10 | H10 | 120.2° | 120.1° |
| C10 | C9 | C8 | 121.8° | 119.7° |
| C9 | C8 | H8 | 120.0° | 120.1° |
| C20 | C19 | C24 | 120.7° | 120.0° |
| C20 | C19 | C25 | 124.8° | 120.0° |
| C19 | C20 | C21 | 119.1° | 120.0° |
| C19 | C20 | H201 | 120.7° | 120.0° |
| C24 | C19 | C25 | 114.2° | 120.0° |
| C19 | C24 | C23 | 119.6° | 120.0° |
| C19 | C24 | H241 | 120.2° | 120.0° |
| C19 | C25 | C26 | 106.7° | 109.5° |
| C19 | C25 | H251 | 113.3° | 109.4° |
| C19 | C25 | H252 | 113.3° | 109.5° |
| C21 | C20 | H201 | 120.2° | 120.0° |
| C20 | C21 | C22 | 120.0° | 120.0° |
| C20 | C21 | H211 | 120.0° | 120.0° |
| C22 | C21 | H211 | 120.0° | 120.0° |
| C21 | C22 | C23 | 119.5° | 120.0° |
| C21 | C22 | H221 | 120.3° | 120.0° |
| C23 | C22 | H221 | 120.2° | 120.0° |
| C22 | C23 | C24 | 120.7° | 120.0° |
| C22 | C23 | H231 | 120.2° | 120.0° |
| C24 | C23 | H231 | 119.1° | 120.0° |
| C23 | C24 | H241 | 120.2° | 120.0° |
| C26 | C25 | H251 | 113.2° | 109.4° |
| C26 | C25 | H252 | 113.2° | 109.6° |
| C25 | C26 | O6 | 123.9° | 120.0° |
| C25 | C26 | N1 | 113.6° | 120.0° |
| H251 | C25 | H252 | 97.2° | 109.4° |
| O6 | C26 | N1 | 122.4° | 120.0° |
| C26 | N1 | HN1 | 115.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C5 | H21 | 125.2° | 120.0° |
| C1 | C2 | C5 | H22 | 125.3° | 120.0° |
| C1 | C2 | H21 | H22 | 113.2° | 120.1° |
| C2 | C1 | B | N1 | 108.9° | 119.9° |
| C2 | C1 | B | H1 | 125.0° | 120.0° |
| C2 | C1 | N1 | H1 | 123.6° | 119.9° |
| C2 | C1 | B | OB1 | 84.0° | 60.0° |
| C2 | C1 | B | OB2 | 158.9° | 120.1° |
| C1 | C2 | C5 | C6 | 99.9° | 90.0° |
| C1 | C2 | C5 | C10 | 81.0° | 90.3° |
| C2 | C1 | N1 | C26 | 67.9° | 150.1° |
| C2 | C1 | N1 | HN1 | 112.1° | 30.1° |
| C5 | C2 | H21 | H22 | 113.2° | 120.0° |
| C5 | C2 | C1 | B | 57.9° | 60.1° |
| C5 | C2 | C1 | N1 | 57.5° | 179.9° |
| C5 | C2 | C1 | H1 | 177.4° | 60.0° |
| C2 | C5 | C6 | C10 | 179.0° | 179.7° |
| C2 | C5 | C6 | C7 | 179.3° | 180.0° |
| C2 | C5 | C6 | H6 | 0.7° | 0.0° |
| C2 | C5 | C10 | C9 | 179.0° | 179.8° |
| C2 | C5 | C10 | H10 | 1.0° | 0.2° |
| H21 | C2 | C1 | B | 67.4° | 180.0° |
| H21 | C2 | C1 | N1 | 177.3° | 60.0° |
| H21 | C2 | C1 | H1 | 52.2° | 59.9° |
| H21 | C2 | C5 | C6 | 134.8° | 30.0° |
| H21 | C2 | C5 | C10 | 44.2° | 149.7° |
| H22 | C2 | C1 | B | 176.9° | 60.0° |
| H22 | C2 | C1 | N1 | 67.8° | 60.0° |
| H22 | C2 | C1 | H1 | 57.3° | 179.9° |
| H22 | C2 | C5 | C6 | 25.4° | 150.0° |
| H22 | C2 | C5 | C10 | 153.7° | 29.7° |
| B | C1 | N1 | H1 | 119.3° | 120.1° |
| C1 | B | OB1 | OB2 | 109.6° | 180.0° |
| C1 | B | OB1 | HOB1 | 180.0° | 180.0° |
| C1 | B | OB2 | HOB2 | 180.0° | 179.9° |
| B | C1 | N1 | C26 | 175.1° | 89.9° |
| B | C1 | N1 | HN1 | 5.0° | 89.9° |
| N1 | C1 | B | OB1 | 24.9° | 59.9° |
| N1 | C1 | B | OB2 | 92.1° | 120.0° |
| C1 | N1 | C26 | C25 | 173.8° | 180.0° |
| C1 | N1 | C26 | O6 | 2.8° | 0.2° |
| C1 | N1 | C26 | HN1 | 180.0° | 179.8° |
| H1 | C1 | B | OB1 | 151.0° | 180.0° |
| H1 | C1 | B | OB2 | 34.0° | 0.0° |
| H1 | C1 | N1 | C26 | 55.7° | 30.2° |
| H1 | C1 | N1 | HN1 | 124.3° | 150.0° |
| O3 | C11 | O4 | C9 | 179.0° | 180.0° |
| O3 | C11 | C9 | C10 | 0.7° | 179.8° |
| O3 | C11 | C9 | C8 | 179.6° | 0.0° |
| O4 | C11 | O3 | HO3 | 180.0° | 0.0° |
| O4 | C11 | C9 | C10 | 178.3° | 0.2° |
| O4 | C11 | C9 | C8 | 0.5° | 180.0° |
| C9 | C11 | O3 | HO3 | 1.0° | 180.0° |
| C11 | C9 | C10 | C5 | 178.6° | 179.7° |
| C11 | C9 | C8 | C7 | 179.3° | 179.9° |
| C11 | C9 | C10 | C8 | 178.7° | 179.9° |
| C11 | C9 | C10 | H10 | 1.5° | 0.1° |
| C11 | C9 | C8 | H8 | 0.7° | 0.0° |
| OB1 | B | OB2 | HOB2 | 63.1° | 0.0° |
| OB2 | B | OB1 | HOB1 | 70.5° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.6° | 0.1° |
| C5 | C6 | C7 | H7 | 179.4° | 180.0° |
| C6 | C5 | C10 | C9 | 0.1° | 0.5° |
| C6 | C5 | C10 | H10 | 179.9° | 179.9° |
| C7 | C6 | C5 | C10 | 0.3° | 0.3° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.5° | 0.0° |
| C6 | C7 | C8 | H8 | 179.5° | 180.0° |
| H6 | C6 | C5 | C10 | 179.7° | 179.7° |
| H6 | C6 | C7 | C8 | 179.4° | 180.0° |
| H6 | C6 | C7 | H7 | 0.6° | 0.0° |
| C5 | C10 | C9 | H10 | 180.0° | 179.6° |
| C5 | C10 | C9 | C8 | 0.1° | 0.4° |
| C7 | C8 | C9 | C10 | 0.2° | 0.2° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| H7 | C7 | C8 | C9 | 179.5° | 180.0° |
| H7 | C7 | C8 | H8 | 0.5° | 0.1° |
| C10 | C9 | C8 | H8 | 179.8° | 179.8° |
| H10 | C10 | C9 | C8 | 179.9° | 180.0° |
| C20 | C19 | C24 | C25 | 173.6° | 179.7° |
| C19 | C20 | C21 | H201 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.7° | 0.1° |
| C19 | C20 | C21 | H211 | 179.3° | 179.9° |
| C20 | C19 | C24 | C23 | 6.8° | 0.5° |
| C20 | C19 | C24 | H241 | 173.1° | 179.9° |
| C20 | C19 | C25 | C26 | 43.7° | 90.0° |
| C20 | C19 | C25 | H251 | 169.0° | 30.0° |
| C20 | C19 | C25 | H252 | 81.5° | 149.9° |
| C24 | C19 | C20 | C21 | 3.4° | 0.3° |
| C24 | C19 | C20 | H201 | 176.6° | 179.8° |
| C19 | C24 | C23 | C22 | 7.6° | 0.4° |
| C19 | C24 | C23 | H241 | 180.0° | 179.7° |
| C19 | C24 | C23 | H231 | 172.5° | 179.7° |
| C24 | C19 | C25 | C26 | 129.5° | 90.3° |
| C24 | C19 | C25 | H251 | 4.3° | 149.7° |
| C24 | C19 | C25 | H252 | 105.2° | 29.8° |
| C25 | C19 | C20 | C21 | 176.3° | 180.0° |
| C25 | C19 | C20 | H201 | 3.7° | 0.1° |
| C25 | C19 | C24 | C23 | 179.6° | 179.8° |
| C25 | C19 | C24 | H241 | 0.4° | 0.2° |
| C19 | C25 | C26 | H251 | 125.2° | 119.9° |
| C19 | C25 | C26 | H252 | 125.3° | 120.1° |
| C19 | C25 | H251 | H252 | 119.2° | 120.0° |
| C19 | C25 | C26 | O6 | 59.1° | 0.1° |
| C19 | C25 | C26 | N1 | 117.5° | 179.9° |
| C20 | C21 | C22 | H211 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 1.4° | 0.0° |
| C20 | C21 | C22 | H221 | 178.6° | 180.0° |
| H201 | C20 | C21 | C22 | 179.3° | 180.0° |
| H201 | C20 | C21 | H211 | 0.7° | 0.0° |
| C21 | C22 | C23 | H221 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 4.9° | 0.1° |
| C21 | C22 | C23 | H231 | 175.2° | 179.9° |
| H211 | C21 | C22 | C23 | 178.6° | 180.0° |
| H211 | C21 | C22 | H221 | 1.4° | 0.1° |
| C22 | C23 | C24 | H231 | 179.9° | 179.9° |
| C22 | C23 | C24 | H241 | 172.4° | 180.0° |
| H221 | C22 | C23 | C24 | 175.1° | 179.9° |
| H221 | C22 | C23 | H231 | 4.8° | 0.0° |
| H231 | C23 | C24 | H241 | 7.5° | 0.0° |
| C26 | C25 | H251 | H252 | 119.2° | 120.1° |
| C25 | C26 | O6 | N1 | 176.3° | 179.8° |
| C25 | C26 | N1 | HN1 | 6.1° | 0.2° |
| H251 | C25 | C26 | O6 | 175.7° | 120.1° |
| H251 | C25 | C26 | N1 | 7.7° | 60.1° |
| H252 | C25 | C26 | O6 | 66.2° | 120.0° |
| H252 | C25 | C26 | N1 | 117.2° | 59.8° |
| O6 | C26 | N1 | HN1 | 177.2° | 180.0° |
