BO2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.33Å | 1.37Å | Aromatic |
| N1 | C6 | doub | 1.32Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.42Å | Aromatic |
| C2 | C7 | sing | 1.48Å | 1.52Å | |
| C3 | N4 | sing | 1.32Å | 1.37Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N4 | C5 | doub | 1.32Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | O8 | doub | 1.22Å | 1.23Å | |
| C7 | N9 | sing | 1.35Å | 1.37Å | |
| N9 | C10 | sing | 1.47Å | 1.48Å | |
| N9 | HN9 | sing | 0.97Å | 1.00Å | |
| C10 | C11 | sing | 1.53Å | 1.55Å | |
| C10 | C18 | sing | 1.51Å | 1.53Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.38Å | 1.44Å | Aromatic |
| C12 | C17 | doub | 1.38Å | 1.43Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.43Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | sing | 1.38Å | 1.43Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | sing | 1.38Å | 1.44Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | O19 | doub | 1.21Å | 1.25Å | |
| C18 | N20 | sing | 1.35Å | 1.37Å | |
| N20 | C21 | sing | 1.46Å | 1.47Å | |
| N20 | H20 | sing | 0.97Å | 1.00Å | |
| C21 | C22 | sing | 1.53Å | 1.60Å | |
| C21 | B26 | sing | 1.57Å | 1.59Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | C23 | sing | 1.53Å | 1.57Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C23 | C24 | sing | 1.53Å | 1.56Å | |
| C23 | C25 | sing | 1.53Å | 1.55Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H243 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H253 | sing | 1.09Å | 1.10Å | |
| B26 | O27 | sing | 1.42Å | 1.35Å | |
| B26 | O28 | sing | 1.42Å | 1.34Å | |
| O27 | H27 | sing | 0.97Å | 0.95Å | |
| O28 | H28 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 122.4° | 119.9° |
| N1 | C2 | C3 | 117.6° | 119.8° |
| N1 | C2 | C7 | 118.8° | 120.1° |
| N1 | C6 | C5 | 119.3° | 120.1° |
| N1 | C6 | H6 | 120.4° | 119.9° |
| C3 | C2 | C7 | 123.6° | 120.1° |
| C2 | C3 | N4 | 120.2° | 119.9° |
| C2 | C3 | H3 | 119.9° | 120.0° |
| C2 | C7 | O8 | 116.3° | 120.0° |
| C2 | C7 | N9 | 122.7° | 120.0° |
| N4 | C3 | H3 | 120.0° | 120.1° |
| C3 | N4 | C5 | 122.2° | 120.0° |
| N4 | C5 | C6 | 118.4° | 120.2° |
| N4 | C5 | H5 | 120.8° | 119.9° |
| C6 | C5 | H5 | 120.8° | 119.9° |
| C5 | C6 | H6 | 120.3° | 119.9° |
| O8 | C7 | N9 | 120.9° | 120.0° |
| C7 | N9 | C10 | 117.8° | 120.0° |
| C7 | N9 | HN9 | 121.1° | 120.0° |
| C10 | N9 | HN9 | 121.1° | 120.0° |
| N9 | C10 | C11 | 110.5° | 109.5° |
| N9 | C10 | C18 | 106.8° | 109.5° |
| N9 | C10 | H10 | 111.2° | 109.5° |
| C11 | C10 | C18 | 111.3° | 109.5° |
| C11 | C10 | H10 | 106.7° | 109.5° |
| C10 | C11 | C12 | 109.6° | 109.5° |
| C10 | C11 | H111 | 109.4° | 109.5° |
| C10 | C11 | H112 | 109.5° | 109.5° |
| C18 | C10 | H10 | 110.4° | 109.5° |
| C10 | C18 | O19 | 117.8° | 120.0° |
| C10 | C18 | N20 | 120.1° | 120.0° |
| C12 | C11 | H111 | 109.4° | 109.4° |
| C12 | C11 | H112 | 109.4° | 109.5° |
| C11 | C12 | C13 | 120.0° | 120.0° |
| C11 | C12 | C17 | 120.8° | 120.1° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| C13 | C12 | C17 | 119.1° | 120.0° |
| C12 | C13 | C14 | 120.2° | 120.0° |
| C12 | C13 | H13 | 119.9° | 120.0° |
| C12 | C17 | C16 | 120.2° | 120.0° |
| C12 | C17 | H17 | 119.9° | 120.0° |
| C14 | C13 | H13 | 119.9° | 120.0° |
| C13 | C14 | C15 | 120.4° | 119.9° |
| C13 | C14 | H14 | 119.8° | 120.0° |
| C15 | C14 | H14 | 119.8° | 120.0° |
| C14 | C15 | C16 | 119.5° | 120.0° |
| C14 | C15 | H15 | 120.2° | 120.0° |
| C16 | C15 | H15 | 120.2° | 120.0° |
| C15 | C16 | C17 | 120.4° | 120.0° |
| C15 | C16 | H16 | 119.8° | 120.0° |
| C17 | C16 | H16 | 119.8° | 120.0° |
| C16 | C17 | H17 | 119.9° | 120.0° |
| O19 | C18 | N20 | 122.1° | 120.0° |
| C18 | N20 | C21 | 118.4° | 120.0° |
| C18 | N20 | H20 | 120.8° | 119.9° |
| C21 | N20 | H20 | 120.8° | 120.0° |
| N20 | C21 | C22 | 113.6° | 109.5° |
| N20 | C21 | B26 | 110.7° | 109.5° |
| N20 | C21 | H21 | 106.9° | 109.5° |
| C22 | C21 | B26 | 112.7° | 109.4° |
| C22 | C21 | H21 | 104.6° | 109.5° |
| C21 | C22 | C23 | 122.0° | 109.5° |
| C21 | C22 | H221 | 102.6° | 109.5° |
| C21 | C22 | H222 | 105.5° | 109.5° |
| B26 | C21 | H21 | 107.9° | 109.5° |
| C21 | B26 | O27 | 109.5° | 120.0° |
| C21 | B26 | O28 | 107.6° | 120.0° |
| C23 | C22 | H221 | 102.6° | 109.5° |
| C23 | C22 | H222 | 105.5° | 109.5° |
| C22 | C23 | C24 | 114.3° | 109.5° |
| C22 | C23 | C25 | 109.6° | 109.5° |
| C22 | C23 | H23 | 105.2° | 109.5° |
| H221 | C22 | H222 | 119.9° | 109.4° |
| C24 | C23 | C25 | 106.9° | 109.4° |
| C24 | C23 | H23 | 108.0° | 109.5° |
| C23 | C24 | H241 | 109.4° | 109.5° |
| C23 | C24 | H242 | 109.5° | 109.5° |
| C23 | C24 | H243 | 109.5° | 109.5° |
| C25 | C23 | H23 | 112.9° | 109.4° |
| C23 | C25 | H251 | 109.5° | 109.5° |
| C23 | C25 | H252 | 109.4° | 109.5° |
| C23 | C25 | H253 | 109.5° | 109.5° |
| H241 | C24 | H242 | 109.5° | 109.5° |
| H241 | C24 | H243 | 109.5° | 109.4° |
| H242 | C24 | H243 | 109.5° | 109.4° |
| H251 | C25 | H252 | 109.5° | 109.4° |
| H251 | C25 | H253 | 109.4° | 109.5° |
| H252 | C25 | H253 | 109.5° | 109.5° |
| O27 | B26 | O28 | 109.8° | 120.1° |
| B26 | O27 | H27 | 109.5° | 106.8° |
| B26 | O28 | H28 | 109.5° | 106.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | C7 | 178.9° | 179.7° |
| N1 | C2 | C3 | N4 | 0.4° | 0.3° |
| N1 | C2 | C3 | H3 | 179.6° | 179.7° |
| C2 | N1 | C6 | C5 | 0.4° | 0.6° |
| C2 | N1 | C6 | H6 | 179.6° | 179.7° |
| N1 | C2 | C7 | O8 | 162.7° | 179.7° |
| N1 | C2 | C7 | N9 | 19.3° | 0.3° |
| C6 | N1 | C2 | C3 | 0.5° | 0.6° |
| C6 | N1 | C2 | C7 | 179.4° | 179.7° |
| N1 | C6 | C5 | N4 | 0.1° | 0.3° |
| N1 | C6 | C5 | H6 | 180.0° | 179.8° |
| N1 | C6 | C5 | H5 | 179.9° | 179.7° |
| C2 | C3 | N4 | H3 | 180.0° | 179.9° |
| C2 | C3 | N4 | C5 | 0.3° | 0.0° |
| C3 | C2 | C7 | O8 | 18.4° | 0.0° |
| C3 | C2 | C7 | N9 | 159.6° | 180.0° |
| C7 | C2 | C3 | N4 | 179.3° | 180.0° |
| C7 | C2 | C3 | H3 | 0.7° | 0.0° |
| C2 | C7 | O8 | N9 | 178.1° | 180.0° |
| C2 | C7 | N9 | C10 | 176.4° | 180.0° |
| C2 | C7 | N9 | HN9 | 3.6° | 0.0° |
| C3 | N4 | C5 | C6 | 0.1° | 0.0° |
| C3 | N4 | C5 | H5 | 179.9° | 180.0° |
| H3 | C3 | N4 | C5 | 179.7° | 180.0° |
| N4 | C5 | C6 | H5 | 180.0° | 180.0° |
| N4 | C5 | C6 | H6 | 179.8° | 180.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
| O8 | C7 | N9 | C10 | 1.6° | 0.0° |
| O8 | C7 | N9 | HN9 | 178.4° | 180.0° |
| C7 | N9 | C10 | HN9 | 180.0° | 180.0° |
| C7 | N9 | C10 | C11 | 138.2° | 85.0° |
| C7 | N9 | C10 | C18 | 100.6° | 155.0° |
| C7 | N9 | C10 | H10 | 19.9° | 35.0° |
| N9 | C10 | C11 | C18 | 118.5° | 120.0° |
| N9 | C10 | C11 | H10 | 121.0° | 120.0° |
| N9 | C10 | C18 | H10 | 121.0° | 120.0° |
| N9 | C10 | C11 | C12 | 74.4° | 64.9° |
| N9 | C10 | C11 | H111 | 165.6° | 55.0° |
| N9 | C10 | C11 | H112 | 45.6° | 175.0° |
| N9 | C10 | C18 | O19 | 3.7° | 0.0° |
| N9 | C10 | C18 | N20 | 176.6° | 180.0° |
| HN9 | N9 | C10 | C11 | 41.8° | 95.0° |
| HN9 | N9 | C10 | C18 | 79.4° | 25.0° |
| HN9 | N9 | C10 | H10 | 160.1° | 145.0° |
| C11 | C10 | C18 | H10 | 118.3° | 120.0° |
| C10 | C11 | C12 | H111 | 120.0° | 119.9° |
| C10 | C11 | C12 | H112 | 120.0° | 120.0° |
| C10 | C11 | H111 | H112 | 120.0° | 120.0° |
| C10 | C11 | C12 | C13 | 106.7° | 90.3° |
| C10 | C11 | C12 | C17 | 73.5° | 90.0° |
| C11 | C10 | C18 | O19 | 117.0° | 120.0° |
| C11 | C10 | C18 | N20 | 62.7° | 59.9° |
| C18 | C10 | C11 | C12 | 167.1° | 175.0° |
| C18 | C10 | C11 | H111 | 47.1° | 65.0° |
| C18 | C10 | C11 | H112 | 72.9° | 55.0° |
| C10 | C18 | O19 | N20 | 179.6° | 179.9° |
| C10 | C18 | N20 | C21 | 179.8° | 180.0° |
| C10 | C18 | N20 | H20 | 0.2° | 0.0° |
| H10 | C10 | C11 | C12 | 46.6° | 55.0° |
| H10 | C10 | C11 | H111 | 73.4° | 174.9° |
| H10 | C10 | C11 | H112 | 166.6° | 65.0° |
| H10 | C10 | C18 | O19 | 124.7° | 120.0° |
| H10 | C10 | C18 | N20 | 55.7° | 60.0° |
| C12 | C11 | H111 | H112 | 119.9° | 120.0° |
| C11 | C12 | C13 | C17 | 179.8° | 179.7° |
| C11 | C12 | C13 | C14 | 179.7° | 179.8° |
| C11 | C12 | C13 | H13 | 0.3° | 0.2° |
| C11 | C12 | C17 | C16 | 180.0° | 180.0° |
| C11 | C12 | C17 | H17 | 0.0° | 0.0° |
| H111 | C11 | C12 | C13 | 133.3° | 149.8° |
| H111 | C11 | C12 | C17 | 46.5° | 30.0° |
| H112 | C11 | C12 | C13 | 13.3° | 29.7° |
| H112 | C11 | C12 | C17 | 166.5° | 150.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.6° |
| C12 | C13 | C14 | C15 | 0.3° | 0.4° |
| C12 | C13 | C14 | H14 | 179.7° | 179.7° |
| C13 | C12 | C17 | C16 | 0.2° | 0.3° |
| C13 | C12 | C17 | H17 | 179.8° | 179.7° |
| C17 | C12 | C13 | C14 | 0.4° | 0.5° |
| C17 | C12 | C13 | H13 | 179.5° | 179.9° |
| C12 | C17 | C16 | C15 | 0.2° | 0.0° |
| C12 | C17 | C16 | H17 | 180.0° | 180.0° |
| C12 | C17 | C16 | H16 | 179.8° | 179.9° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.1° | 0.1° |
| C13 | C14 | C15 | H15 | 179.9° | 179.8° |
| H13 | C13 | C14 | C15 | 179.7° | 180.0° |
| H13 | C13 | C14 | H14 | 0.3° | 0.1° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.4° | 0.1° |
| C14 | C15 | C16 | H16 | 179.7° | 180.0° |
| H14 | C14 | C15 | C16 | 179.9° | 180.0° |
| H14 | C14 | C15 | H15 | 0.1° | 0.1° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | H17 | 179.8° | 180.0° |
| H15 | C15 | C16 | C17 | 179.6° | 180.0° |
| H15 | C15 | C16 | H16 | 0.3° | 0.1° |
| H16 | C16 | C17 | H17 | 0.2° | 0.1° |
| O19 | C18 | N20 | C21 | 0.6° | 0.1° |
| O19 | C18 | N20 | H20 | 179.4° | 180.0° |
| C18 | N20 | C21 | H20 | 180.0° | 179.9° |
| C18 | N20 | C21 | C22 | 71.0° | 135.0° |
| C18 | N20 | C21 | B26 | 161.0° | 105.0° |
| C18 | N20 | C21 | H21 | 43.8° | 14.9° |
| N20 | C21 | C22 | B26 | 126.9° | 120.0° |
| N20 | C21 | C22 | H21 | 116.2° | 120.0° |
| N20 | C21 | B26 | H21 | 116.6° | 120.0° |
| N20 | C21 | C22 | C23 | 22.8° | 173.6° |
| N20 | C21 | C22 | H221 | 91.0° | 66.4° |
| N20 | C21 | C22 | H222 | 142.8° | 53.6° |
| N20 | C21 | B26 | O27 | 66.5° | 35.4° |
| N20 | C21 | B26 | O28 | 52.7° | 144.6° |
| H20 | N20 | C21 | C22 | 109.0° | 45.0° |
| H20 | N20 | C21 | B26 | 18.9° | 75.0° |
| H20 | N20 | C21 | H21 | 136.2° | 165.0° |
| C22 | C21 | B26 | H21 | 115.0° | 120.0° |
| C21 | C22 | C23 | H221 | 113.7° | 120.0° |
| C21 | C22 | C23 | H222 | 120.0° | 120.0° |
| C21 | C22 | H221 | H222 | 116.4° | 120.0° |
| C21 | C22 | C23 | C24 | 62.0° | 65.0° |
| C21 | C22 | C23 | C25 | 178.0° | 175.1° |
| C21 | C22 | C23 | H23 | 56.4° | 55.1° |
| C22 | C21 | B26 | O27 | 61.9° | 155.4° |
| C22 | C21 | B26 | O28 | 178.9° | 24.6° |
| B26 | C21 | C22 | C23 | 104.1° | 66.4° |
| B26 | C21 | C22 | H221 | 142.2° | 53.6° |
| B26 | C21 | C22 | H222 | 15.9° | 173.6° |
| C21 | B26 | O27 | O28 | 117.9° | 180.0° |
| C21 | B26 | O27 | H27 | 127.4° | 0.1° |
| C21 | B26 | O28 | H28 | 6.1° | 180.0° |
| H21 | C21 | C22 | C23 | 138.9° | 53.6° |
| H21 | C21 | C22 | H221 | 25.2° | 173.6° |
| H21 | C21 | C22 | H222 | 101.1° | 66.5° |
| H21 | C21 | B26 | O27 | 176.8° | 84.6° |
| H21 | C21 | B26 | O28 | 63.9° | 95.4° |
| C23 | C22 | H221 | H222 | 116.4° | 120.0° |
| C22 | C23 | C24 | C25 | 121.5° | 120.0° |
| C22 | C23 | C24 | H23 | 116.8° | 120.1° |
| C22 | C23 | C25 | H23 | 117.0° | 120.0° |
| C22 | C23 | C24 | H241 | 58.9° | 60.0° |
| C22 | C23 | C24 | H242 | 178.9° | 60.0° |
| C22 | C23 | C24 | H243 | 61.1° | 180.0° |
| C22 | C23 | C25 | H251 | 167.8° | 59.9° |
| C22 | C23 | C25 | H252 | 47.8° | 60.0° |
| C22 | C23 | C25 | H253 | 72.2° | 180.0° |
| H221 | C22 | C23 | C24 | 175.7° | 175.0° |
| H221 | C22 | C23 | C25 | 64.3° | 55.0° |
| H221 | C22 | C23 | H23 | 57.4° | 64.9° |
| H222 | C22 | C23 | C24 | 58.0° | 55.1° |
| H222 | C22 | C23 | C25 | 62.0° | 64.9° |
| H222 | C22 | C23 | H23 | 176.4° | 175.1° |
| C24 | C23 | C25 | H23 | 118.6° | 120.0° |
| C23 | C24 | H241 | H242 | 120.0° | 120.0° |
| C23 | C24 | H241 | H243 | 120.0° | 120.0° |
| C23 | C24 | H242 | H243 | 120.0° | 120.0° |
| C24 | C23 | C25 | H251 | 67.7° | 60.1° |
| C24 | C23 | C25 | H252 | 172.3° | 180.0° |
| C24 | C23 | C25 | H253 | 52.3° | 60.0° |
| C25 | C23 | C24 | H241 | 179.6° | 180.0° |
| C25 | C23 | C24 | H242 | 59.6° | 60.0° |
| C25 | C23 | C24 | H243 | 60.5° | 60.0° |
| C23 | C25 | H251 | H252 | 120.0° | 119.9° |
| C23 | C25 | H251 | H253 | 120.0° | 120.1° |
| C23 | C25 | H252 | H253 | 120.0° | 120.0° |
| H23 | C23 | C24 | H241 | 57.9° | 60.0° |
| H23 | C23 | C24 | H242 | 62.1° | 179.9° |
| H23 | C23 | C24 | H243 | 177.8° | 59.9° |
| H23 | C23 | C25 | H251 | 50.8° | 179.9° |
| H23 | C23 | C25 | H252 | 69.2° | 60.0° |
| H23 | C23 | C25 | H253 | 170.8° | 60.0° |
| H241 | C24 | H242 | H243 | 120.0° | 119.9° |
| H251 | C25 | H252 | H253 | 120.0° | 120.0° |
| O27 | B26 | O28 | H28 | 113.0° | 0.0° |
| O28 | B26 | O27 | H27 | 114.6° | 180.0° |
