C8B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| O3 | N4 | doub | 1.22Å | 1.22Å | |
| C7 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| O4 | N4 | sing | 1.22Å | 1.21Å | |
| N4 | C15 | sing | 1.48Å | 1.41Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C16 | C15 | doub | 1.37Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C3 | C2 | sing | 1.53Å | 1.55Å | |
| O1 | C1 | doub | 1.21Å | 1.23Å | |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.50Å | 1.54Å | |
| C1 | N1 | sing | 1.34Å | 1.33Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C12 | C11 | sing | 1.53Å | 1.56Å | |
| C21 | N1 | sing | 1.46Å | 1.47Å | |
| C14 | C13 | sing | 1.47Å | 1.41Å | Aromatic |
| C14 | C19 | doub | 1.41Å | 1.42Å | Aromatic |
| C2 | O5 | sing | 1.43Å | 1.43Å | |
| C2 | N2 | sing | 1.46Å | 1.48Å | |
| N1 | C11 | sing | 1.46Å | 1.46Å | |
| C13 | C20 | doub | 1.34Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.50Å | 1.50Å | |
| C19 | N3 | sing | 1.38Å | 1.36Å | Aromatic |
| N2 | C10 | sing | 1.34Å | 1.26Å | |
| N2 | C22 | sing | 1.47Å | 1.46Å | |
| C10 | O2 | doub | 1.21Å | 1.34Å | |
| C20 | N3 | sing | 1.37Å | 1.34Å | Aromatic |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| O5 | H8 | sing | 0.97Å | 0.95Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| N3 | H20 | sing | 0.97Å | 1.00Å | |
| C20 | H21 | sing | 1.08Å | 1.08Å | |
| C7 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C8 | C9 | 119.5° | 120.0° |
| C8 | C7 | C6 | 119.9° | 120.0° |
| C7 | C8 | H12 | 120.2° | 120.0° |
| C8 | C7 | H22 | 120.1° | 120.0° |
| C8 | C9 | C4 | 120.1° | 120.0° |
| C9 | C8 | H12 | 120.3° | 120.0° |
| C8 | C9 | H13 | 119.9° | 120.0° |
| O3 | N4 | O4 | 117.4° | 120.0° |
| O3 | N4 | C15 | 122.2° | 120.0° |
| C7 | C6 | C5 | 121.2° | 120.0° |
| C7 | C6 | H4 | 119.4° | 120.0° |
| C6 | C7 | H22 | 120.1° | 120.0° |
| C9 | C4 | C5 | 121.0° | 120.0° |
| C9 | C4 | C3 | 118.9° | 120.0° |
| C4 | C9 | H13 | 119.9° | 120.0° |
| O4 | N4 | C15 | 119.6° | 120.0° |
| N4 | C15 | C16 | 114.0° | 120.1° |
| N4 | C15 | C14 | 125.4° | 120.1° |
| C6 | C5 | C4 | 118.4° | 120.0° |
| C6 | C5 | H3 | 120.8° | 120.0° |
| C5 | C6 | H4 | 119.4° | 120.0° |
| C5 | C4 | C3 | 120.2° | 120.0° |
| C4 | C5 | H3 | 120.8° | 120.0° |
| C4 | C3 | C2 | 111.0° | 109.5° |
| C4 | C3 | H1 | 109.1° | 109.5° |
| C4 | C3 | H2 | 109.1° | 109.4° |
| C15 | C16 | C17 | 121.5° | 120.5° |
| C16 | C15 | C14 | 120.3° | 119.8° |
| C15 | C16 | H14 | 119.3° | 119.7° |
| C16 | C17 | C18 | 119.0° | 120.7° |
| C17 | C16 | H14 | 119.2° | 119.8° |
| C16 | C17 | H15 | 120.5° | 119.7° |
| C15 | C14 | C13 | 138.7° | 134.1° |
| C15 | C14 | C19 | 116.6° | 119.9° |
| C3 | C2 | C1 | 109.9° | 109.1° |
| C3 | C2 | O5 | 105.8° | 109.1° |
| C3 | C2 | N2 | 111.8° | 109.0° |
| C2 | C3 | H1 | 109.1° | 109.5° |
| C2 | C3 | H2 | 109.1° | 109.4° |
| O1 | C1 | C2 | 120.8° | 118.6° |
| O1 | C1 | N1 | 119.1° | 118.7° |
| C17 | C18 | C19 | 120.5° | 119.8° |
| C18 | C17 | H15 | 120.5° | 119.6° |
| C17 | C18 | H19 | 119.8° | 120.1° |
| C2 | C1 | N1 | 120.0° | 122.7° |
| C1 | C2 | O5 | 105.6° | 109.1° |
| C1 | C2 | N2 | 114.0° | 111.3° |
| C1 | N1 | C21 | 121.4° | 118.6° |
| C1 | N1 | C11 | 122.7° | 122.9° |
| C13 | C12 | C11 | 112.1° | 109.5° |
| C12 | C13 | C14 | 131.3° | 126.5° |
| C12 | C13 | C20 | 121.2° | 126.5° |
| C13 | C12 | H5 | 108.8° | 109.5° |
| C13 | C12 | H6 | 108.8° | 109.5° |
| C12 | C11 | N1 | 111.5° | 109.1° |
| C12 | C11 | C10 | 106.1° | 109.1° |
| C11 | C12 | H5 | 108.8° | 109.5° |
| C11 | C12 | H6 | 108.8° | 109.5° |
| C12 | C11 | H7 | 107.2° | 109.1° |
| C21 | N1 | C11 | 115.9° | 118.6° |
| N1 | C21 | H9 | 109.5° | 109.5° |
| N1 | C21 | H10 | 109.5° | 109.5° |
| N1 | C21 | H11 | 109.5° | 109.4° |
| C13 | C14 | C19 | 104.7° | 106.0° |
| C14 | C13 | C20 | 107.5° | 107.0° |
| C14 | C19 | C18 | 122.0° | 119.3° |
| C14 | C19 | N3 | 109.9° | 107.1° |
| O5 | C2 | N2 | 109.1° | 109.2° |
| C2 | O5 | H8 | 109.5° | 114.0° |
| C2 | N2 | C10 | 123.4° | 122.8° |
| C2 | N2 | C22 | 118.1° | 118.6° |
| N1 | C11 | C10 | 115.3° | 111.3° |
| N1 | C11 | H7 | 108.4° | 109.1° |
| C13 | C20 | N3 | 109.5° | 109.9° |
| C13 | C20 | H21 | 125.2° | 125.0° |
| C18 | C19 | N3 | 128.0° | 133.5° |
| C19 | C18 | H19 | 119.8° | 120.1° |
| C11 | C10 | N2 | 122.5° | 122.7° |
| C11 | C10 | O2 | 116.8° | 118.6° |
| C10 | C11 | H7 | 108.0° | 109.1° |
| C19 | N3 | C20 | 108.3° | 109.9° |
| C19 | N3 | H20 | 125.8° | 125.0° |
| C10 | N2 | C22 | 118.4° | 118.6° |
| N2 | C10 | O2 | 120.8° | 118.6° |
| N2 | C22 | H16 | 109.5° | 109.5° |
| N2 | C22 | H17 | 109.5° | 109.5° |
| N2 | C22 | H18 | 109.5° | 109.4° |
| C20 | N3 | H20 | 125.8° | 125.1° |
| N3 | C20 | H21 | 125.3° | 125.0° |
| H1 | C3 | H2 | 109.5° | 109.5° |
| H5 | C12 | H6 | 109.5° | 109.5° |
| H9 | C21 | H10 | 109.4° | 109.5° |
| H9 | C21 | H11 | 109.5° | 109.4° |
| H10 | C21 | H11 | 109.4° | 109.5° |
| H16 | C22 | H17 | 109.4° | 109.5° |
| H16 | C22 | H18 | 109.5° | 109.5° |
| H17 | C22 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C8 | C9 | H12 | 180.0° | 179.1° |
| C8 | C7 | C6 | H22 | 180.0° | 179.1° |
| C7 | C8 | C9 | C4 | 0.5° | 0.6° |
| C8 | C7 | C6 | C5 | 0.8° | 0.6° |
| C8 | C7 | C6 | H4 | 179.2° | 179.4° |
| C7 | C8 | C9 | H13 | 179.5° | 180.0° |
| C9 | C8 | C7 | C6 | 0.4° | 0.9° |
| C8 | C9 | C4 | H13 | 180.0° | 179.4° |
| C8 | C9 | C4 | C5 | 0.5° | 0.0° |
| C8 | C9 | C4 | C3 | 179.9° | 179.7° |
| C9 | C8 | C7 | H22 | 179.6° | 180.0° |
| O3 | N4 | O4 | C15 | 170.4° | 179.9° |
| O3 | N4 | C15 | C16 | 23.6° | 174.5° |
| O3 | N4 | C15 | C14 | 162.1° | 5.5° |
| C7 | C6 | C5 | H4 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 1.8° | 0.0° |
| C7 | C6 | C5 | H3 | 178.2° | 180.0° |
| C6 | C7 | C8 | H12 | 179.6° | 180.0° |
| C9 | C4 | C5 | C6 | 1.6° | 0.3° |
| C9 | C4 | C5 | C3 | 179.4° | 179.8° |
| C9 | C4 | C3 | C2 | 91.9° | 86.6° |
| C9 | C4 | C3 | H1 | 147.9° | 153.4° |
| C9 | C4 | C3 | H2 | 28.3° | 33.4° |
| C9 | C4 | C5 | H3 | 178.4° | 179.7° |
| C4 | C9 | C8 | H12 | 179.5° | 179.7° |
| O4 | N4 | C15 | C16 | 146.3° | 5.4° |
| O4 | N4 | C15 | C14 | 28.0° | 174.6° |
| N4 | C15 | C16 | C14 | 174.6° | 180.0° |
| N4 | C15 | C16 | C17 | 176.9° | 179.9° |
| N4 | C15 | C14 | C13 | 6.4° | 0.0° |
| N4 | C15 | C14 | C19 | 174.7° | 180.0° |
| N4 | C15 | C16 | H14 | 3.1° | 0.0° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 178.9° | 180.0° |
| C5 | C6 | C7 | H22 | 179.2° | 179.7° |
| C5 | C4 | C3 | C2 | 88.7° | 93.7° |
| C5 | C4 | C3 | H1 | 31.5° | 26.4° |
| C5 | C4 | C3 | H2 | 151.1° | 146.4° |
| C4 | C5 | C6 | H4 | 178.2° | 180.0° |
| C5 | C4 | C9 | H13 | 179.5° | 179.4° |
| C4 | C3 | C2 | H1 | 120.2° | 120.0° |
| C4 | C3 | C2 | H2 | 120.3° | 120.0° |
| C4 | C3 | C2 | C1 | 66.9° | 55.6° |
| C4 | C3 | C2 | O5 | 179.5° | 63.5° |
| C4 | C3 | C2 | N2 | 60.8° | 177.4° |
| C4 | C3 | H1 | H2 | 119.4° | 120.0° |
| C3 | C4 | C5 | H3 | 1.0° | 0.1° |
| C3 | C4 | C9 | H13 | 0.1° | 0.3° |
| C15 | C16 | C17 | H14 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 2.6° | 0.0° |
| C16 | C15 | C14 | C13 | 179.7° | 180.0° |
| C16 | C15 | C14 | C19 | 0.7° | 0.0° |
| C15 | C16 | C17 | H15 | 177.4° | 180.0° |
| C17 | C16 | C15 | C14 | 2.3° | 0.1° |
| C16 | C17 | C18 | H15 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 1.2° | 0.1° |
| C16 | C17 | C18 | H19 | 178.9° | 180.0° |
| C15 | C14 | C13 | C12 | 1.9° | 0.0° |
| C15 | C14 | C13 | C19 | 179.0° | 180.0° |
| C15 | C14 | C13 | C20 | 180.0° | 179.8° |
| C15 | C14 | C19 | C18 | 0.6° | 0.1° |
| C15 | C14 | C19 | N3 | 179.9° | 180.0° |
| C14 | C15 | C16 | H14 | 177.7° | 180.0° |
| C3 | C2 | C1 | O1 | 68.2° | 79.6° |
| C3 | C2 | C1 | O5 | 113.8° | 119.1° |
| C3 | C2 | C1 | N2 | 126.5° | 120.4° |
| C3 | C2 | C1 | N1 | 114.6° | 100.7° |
| C3 | C2 | O5 | N2 | 120.5° | 119.0° |
| C3 | C2 | N2 | C10 | 109.7° | 101.0° |
| C3 | C2 | N2 | C22 | 70.4° | 79.0° |
| C2 | C3 | H1 | H2 | 119.3° | 120.0° |
| C3 | C2 | O5 | H8 | 98.4° | 179.1° |
| O1 | C1 | C2 | N1 | 177.2° | 179.7° |
| O1 | C1 | N1 | C21 | 2.7° | 0.2° |
| O1 | C1 | C2 | O5 | 45.5° | 39.5° |
| O1 | C1 | C2 | N2 | 165.3° | 160.1° |
| O1 | C1 | N1 | C11 | 177.7° | 179.8° |
| C17 | C18 | C19 | C14 | 0.4° | 0.1° |
| C17 | C18 | C19 | H19 | 180.0° | 179.9° |
| C17 | C18 | C19 | N3 | 179.8° | 180.0° |
| C18 | C17 | C16 | H14 | 177.5° | 179.9° |
| C2 | C1 | N1 | C21 | 179.9° | 179.9° |
| C1 | C2 | O5 | N2 | 122.9° | 121.9° |
| C2 | C1 | N1 | C11 | 0.5° | 0.1° |
| C1 | C2 | N2 | C10 | 15.8° | 19.4° |
| C1 | C2 | N2 | C22 | 164.1° | 160.6° |
| C1 | C2 | C3 | H1 | 172.9° | 175.6° |
| C1 | C2 | C3 | H2 | 53.4° | 64.4° |
| C1 | C2 | O5 | H8 | 18.2° | 60.0° |
| C1 | N1 | C11 | C12 | 111.2° | 101.0° |
| C1 | N1 | C21 | C11 | 179.6° | 180.0° |
| N1 | C1 | C2 | O5 | 131.6° | 140.2° |
| N1 | C1 | C2 | N2 | 11.9° | 19.6° |
| C1 | N1 | C11 | C10 | 9.9° | 19.5° |
| C1 | N1 | C11 | H7 | 131.0° | 139.9° |
| C1 | N1 | C21 | H9 | 180.0° | 4.9° |
| C1 | N1 | C21 | H10 | 60.0° | 125.0° |
| C1 | N1 | C21 | H11 | 60.0° | 115.0° |
| C13 | C12 | C11 | H5 | 120.4° | 120.0° |
| C13 | C12 | C11 | H6 | 120.4° | 120.0° |
| C12 | C13 | C14 | C20 | 178.1° | 179.7° |
| C12 | C13 | C14 | C19 | 179.1° | 180.0° |
| C13 | C12 | C11 | N1 | 122.9° | 64.1° |
| C13 | C12 | C11 | C10 | 110.9° | 174.2° |
| C12 | C13 | C20 | N3 | 179.2° | 179.9° |
| C13 | C12 | H5 | H6 | 118.8° | 120.0° |
| C13 | C12 | C11 | H7 | 4.3° | 55.0° |
| C12 | C13 | C20 | H21 | 0.8° | 0.0° |
| C12 | C11 | N1 | C21 | 68.4° | 79.0° |
| C11 | C12 | C13 | C14 | 132.6° | 76.5° |
| C12 | C11 | N1 | C10 | 121.0° | 120.5° |
| C12 | C11 | N1 | H7 | 117.8° | 119.1° |
| C11 | C12 | C13 | C20 | 49.5° | 103.2° |
| C12 | C11 | C10 | H7 | 114.7° | 119.1° |
| C12 | C11 | C10 | N2 | 117.5° | 100.7° |
| C12 | C11 | C10 | O2 | 62.2° | 79.2° |
| C11 | C12 | H5 | H6 | 118.8° | 120.0° |
| C21 | N1 | C11 | C10 | 170.5° | 160.5° |
| C21 | N1 | C11 | H7 | 49.4° | 40.1° |
| N1 | C21 | H9 | H10 | 120.0° | 120.0° |
| N1 | C21 | H9 | H11 | 120.0° | 119.9° |
| N1 | C21 | H10 | H11 | 120.0° | 120.0° |
| C13 | C14 | C19 | C18 | 178.7° | 179.9° |
| C13 | C14 | C19 | N3 | 0.8° | 0.0° |
| C14 | C13 | C20 | N3 | 0.9° | 0.4° |
| C14 | C13 | C12 | H5 | 107.0° | 43.5° |
| C14 | C13 | C12 | H6 | 12.2° | 163.5° |
| C14 | C13 | C20 | H21 | 179.1° | 179.7° |
| C19 | C14 | C13 | C20 | 1.0° | 0.2° |
| C14 | C19 | C18 | N3 | 179.4° | 179.9° |
| C14 | C19 | N3 | C20 | 0.3° | 0.3° |
| C14 | C19 | C18 | H19 | 179.6° | 180.0° |
| C14 | C19 | N3 | H20 | 179.7° | 180.0° |
| O5 | C2 | N2 | C10 | 133.6° | 139.9° |
| O5 | C2 | N2 | C22 | 46.3° | 40.0° |
| O5 | C2 | C3 | H1 | 59.2° | 56.5° |
| O5 | C2 | C3 | H2 | 60.3° | 176.5° |
| C2 | N2 | C10 | C11 | 6.8° | 0.0° |
| C2 | N2 | C10 | C22 | 179.9° | 179.9° |
| C2 | N2 | C10 | O2 | 172.9° | 179.9° |
| N2 | C2 | C3 | H1 | 59.4° | 62.6° |
| N2 | C2 | C3 | H2 | 178.9° | 57.4° |
| N2 | C2 | O5 | H8 | 141.1° | 61.8° |
| C2 | N2 | C22 | H16 | 180.0° | 89.9° |
| C2 | N2 | C22 | H17 | 60.0° | 150.0° |
| C2 | N2 | C22 | H18 | 60.0° | 30.1° |
| N1 | C11 | C10 | H7 | 121.4° | 120.4° |
| N1 | C11 | C10 | N2 | 6.4° | 19.7° |
| N1 | C11 | C10 | O2 | 173.9° | 160.3° |
| N1 | C11 | C12 | H5 | 116.7° | 175.9° |
| N1 | C11 | C12 | H6 | 2.5° | 55.9° |
| C11 | N1 | C21 | H9 | 0.4° | 175.0° |
| C11 | N1 | C21 | H10 | 120.4° | 55.0° |
| C11 | N1 | C21 | H11 | 119.6° | 65.1° |
| C13 | C20 | N3 | C19 | 0.3° | 0.4° |
| C13 | C20 | N3 | H21 | 180.0° | 179.9° |
| C20 | C13 | C12 | H5 | 70.8° | 136.8° |
| C20 | C13 | C12 | H6 | 169.9° | 16.8° |
| C13 | C20 | N3 | H20 | 179.7° | 179.9° |
| C18 | C19 | N3 | C20 | 179.1° | 179.9° |
| C19 | C18 | C17 | H15 | 178.8° | 179.9° |
| C18 | C19 | N3 | H20 | 0.9° | 0.2° |
| C11 | C10 | N2 | O2 | 179.7° | 179.9° |
| C11 | C10 | N2 | C22 | 173.1° | 179.9° |
| C10 | C11 | C12 | H5 | 9.5° | 54.1° |
| C10 | C11 | C12 | H6 | 128.7° | 65.8° |
| C19 | N3 | C20 | H20 | 180.0° | 179.7° |
| N3 | C19 | C18 | H19 | 0.2° | 0.1° |
| C19 | N3 | C20 | H21 | 179.6° | 179.7° |
| N2 | C10 | C11 | H7 | 127.8° | 140.1° |
| C10 | N2 | C22 | H16 | 0.1° | 90.0° |
| C10 | N2 | C22 | H17 | 120.1° | 30.0° |
| C10 | N2 | C22 | H18 | 119.9° | 150.0° |
| C22 | N2 | C10 | O2 | 7.2° | 0.1° |
| N2 | C22 | H16 | H17 | 120.0° | 120.0° |
| N2 | C22 | H16 | H18 | 120.0° | 119.9° |
| N2 | C22 | H17 | H18 | 120.0° | 119.9° |
| O2 | C10 | C11 | H7 | 52.5° | 39.9° |
| H3 | C5 | C6 | H4 | 1.8° | 0.0° |
| H4 | C6 | C7 | H22 | 0.8° | 0.3° |
| H5 | C12 | C11 | H7 | 124.7° | 65.0° |
| H6 | C12 | C11 | H7 | 116.0° | 175.0° |
| H9 | C21 | H10 | H11 | 120.0° | 120.0° |
| H12 | C8 | C9 | H13 | 0.5° | 0.9° |
| H12 | C8 | C7 | H22 | 0.4° | 0.9° |
| H14 | C16 | C17 | H15 | 2.5° | 0.1° |
| H15 | C17 | C18 | H19 | 1.2° | 0.0° |
| H16 | C22 | H17 | H18 | 120.0° | 120.0° |
| H20 | N3 | C20 | H21 | 0.4° | 0.0° |
