0B6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C5 | sing | 1.40Å | 1.38Å | |
| F2 | C19 | sing | 1.35Å | 1.34Å | |
| C5 | C4 | sing | 1.51Å | 1.52Å | |
| C3 | C4 | doub | 1.31Å | 1.36Å | |
| C3 | C2 | sing | 1.50Å | 1.53Å | |
| C4 | O1 | sing | 1.35Å | 1.47Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C19 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C7 | sing | 1.38Å | 1.51Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C7 | sing | 1.51Å | 1.53Å | |
| C2 | N2 | sing | 1.46Å | 1.46Å | |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| O1 | C6 | sing | 1.35Å | 1.47Å | |
| C17 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| N2 | C6 | doub | 1.29Å | 1.28Å | |
| C6 | N1 | sing | 1.37Å | 1.33Å | |
| C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | N3 | sing | 1.40Å | 1.36Å | |
| O2 | C10 | doub | 1.22Å | 1.23Å | |
| N3 | C10 | sing | 1.35Å | 1.35Å | |
| C10 | C11 | sing | 1.48Å | 1.51Å | |
| C11 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | N4 | sing | 1.33Å | 1.36Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| N4 | C12 | doub | 1.31Å | 1.35Å | Aromatic |
| C14 | C13 | doub | 1.40Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C16 | sing | 1.43Å | 1.29Å | |
| C16 | N5 | trip | 1.14Å | 1.17Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C5 | C4 | 111.0° | 109.5° |
| F1 | C5 | H3 | 109.1° | 109.5° |
| F1 | C5 | H4 | 109.1° | 109.5° |
| F2 | C19 | C18 | 118.0° | 119.9° |
| F2 | C19 | C7 | 121.7° | 119.9° |
| C5 | C4 | C3 | 120.6° | 119.6° |
| C5 | C4 | O1 | 118.8° | 119.6° |
| C4 | C5 | H3 | 109.1° | 109.5° |
| C4 | C5 | H4 | 109.1° | 109.4° |
| C4 | C3 | C2 | 121.0° | 120.8° |
| C3 | C4 | O1 | 120.6° | 120.9° |
| C4 | C3 | H5 | 119.5° | 119.6° |
| C3 | C2 | C1 | 109.6° | 109.2° |
| C3 | C2 | C7 | 106.0° | 109.3° |
| C3 | C2 | N2 | 110.7° | 110.3° |
| C2 | C3 | H5 | 119.5° | 119.5° |
| C4 | O1 | C6 | 115.7° | 119.2° |
| C1 | C2 | C7 | 112.3° | 109.3° |
| C1 | C2 | N2 | 107.1° | 109.3° |
| C2 | C1 | H6 | 109.5° | 109.4° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C2 | C1 | H8 | 109.5° | 109.4° |
| C18 | C19 | C7 | 120.3° | 120.1° |
| C19 | C18 | C17 | 120.0° | 120.0° |
| C19 | C18 | H9 | 120.0° | 120.0° |
| C19 | C7 | C2 | 123.3° | 120.0° |
| C19 | C7 | C8 | 116.0° | 120.0° |
| C18 | C17 | C9 | 121.1° | 120.0° |
| C17 | C18 | H9 | 120.0° | 120.0° |
| C18 | C17 | H10 | 119.5° | 120.0° |
| C7 | C2 | N2 | 111.1° | 109.3° |
| C2 | C7 | C8 | 120.7° | 119.9° |
| C2 | N2 | C6 | 125.6° | 121.9° |
| C7 | C8 | C9 | 122.3° | 119.9° |
| C7 | C8 | H11 | 118.9° | 120.0° |
| O1 | C6 | N2 | 122.0° | 122.1° |
| O1 | C6 | N1 | 118.9° | 119.0° |
| C17 | C9 | C8 | 120.3° | 119.9° |
| C17 | C9 | N3 | 123.2° | 120.1° |
| C9 | C17 | H10 | 119.4° | 120.0° |
| N2 | C6 | N1 | 119.1° | 119.0° |
| C6 | N1 | H1 | 120.0° | 120.0° |
| C6 | N1 | H2 | 120.0° | 120.0° |
| C8 | C9 | N3 | 116.5° | 120.0° |
| C9 | C8 | H11 | 118.9° | 120.0° |
| C9 | N3 | C10 | 128.9° | 120.0° |
| C9 | N3 | H12 | 115.6° | 120.0° |
| O2 | C10 | N3 | 124.7° | 120.0° |
| O2 | C10 | C11 | 118.4° | 120.0° |
| N3 | C10 | C11 | 116.8° | 120.0° |
| C10 | N3 | H12 | 115.5° | 120.0° |
| C10 | C11 | C15 | 121.0° | 119.6° |
| C10 | C11 | N4 | 118.7° | 119.5° |
| C15 | C11 | N4 | 120.3° | 120.9° |
| C11 | C15 | C14 | 118.1° | 119.2° |
| C11 | C15 | H13 | 120.9° | 120.4° |
| C11 | N4 | C12 | 122.5° | 121.8° |
| C15 | C14 | C13 | 120.7° | 118.4° |
| C14 | C15 | H13 | 121.0° | 120.4° |
| C15 | C14 | H14 | 119.7° | 120.8° |
| N4 | C12 | C13 | 119.6° | 120.7° |
| N4 | C12 | H15 | 120.2° | 119.6° |
| C14 | C13 | C12 | 118.8° | 119.1° |
| C14 | C13 | C16 | 120.3° | 120.5° |
| C13 | C14 | H14 | 119.7° | 120.8° |
| C12 | C13 | C16 | 120.7° | 120.4° |
| C13 | C12 | H15 | 120.2° | 119.7° |
| C13 | C16 | N5 | 176.0° | 180.0° |
| H1 | N1 | H2 | 120.0° | 120.0° |
| H3 | C5 | H4 | 109.5° | 109.4° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H8 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C5 | C4 | H3 | 120.3° | 120.1° |
| F1 | C5 | C4 | H4 | 120.2° | 120.0° |
| F1 | C5 | C4 | C3 | 73.4° | 95.0° |
| F1 | C5 | C4 | O1 | 106.6° | 85.0° |
| F1 | C5 | H3 | H4 | 119.3° | 120.0° |
| F2 | C19 | C18 | C7 | 178.7° | 179.6° |
| F2 | C19 | C18 | C17 | 179.5° | 180.0° |
| F2 | C19 | C7 | C2 | 2.3° | 0.0° |
| F2 | C19 | C7 | C8 | 179.8° | 179.9° |
| F2 | C19 | C18 | H9 | 0.5° | 0.1° |
| C5 | C4 | C3 | O1 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 167.5° | 179.9° |
| C5 | C4 | O1 | C6 | 174.9° | 161.8° |
| C4 | C5 | H3 | H4 | 119.3° | 119.9° |
| C5 | C4 | C3 | H5 | 12.5° | 0.1° |
| C4 | C3 | C2 | H5 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 141.6° | 103.8° |
| C4 | C3 | C2 | C7 | 97.0° | 136.6° |
| C4 | C3 | C2 | N2 | 23.7° | 16.4° |
| C3 | C4 | O1 | C6 | 5.1° | 18.2° |
| C3 | C4 | C5 | H3 | 46.9° | 145.0° |
| C3 | C4 | C5 | H4 | 166.4° | 25.0° |
| C2 | C3 | C4 | O1 | 12.5° | 0.1° |
| C3 | C2 | C1 | C7 | 117.6° | 119.5° |
| C3 | C2 | C1 | N2 | 120.1° | 120.8° |
| C3 | C2 | C7 | C19 | 73.9° | 59.1° |
| C3 | C2 | C7 | N2 | 120.3° | 120.9° |
| C3 | C2 | C7 | C8 | 103.4° | 121.0° |
| C3 | C2 | N2 | C6 | 19.4° | 16.5° |
| C3 | C2 | C1 | H6 | 180.0° | 179.5° |
| C3 | C2 | C1 | H7 | 60.0° | 60.4° |
| C3 | C2 | C1 | H8 | 60.0° | 59.5° |
| C4 | O1 | C6 | N2 | 10.5° | 18.5° |
| C4 | O1 | C6 | N1 | 169.6° | 161.4° |
| O1 | C4 | C5 | H3 | 133.1° | 35.0° |
| O1 | C4 | C5 | H4 | 13.6° | 155.0° |
| O1 | C4 | C3 | H5 | 167.5° | 179.8° |
| C1 | C2 | C7 | C19 | 45.8° | 60.4° |
| C1 | C2 | C7 | N2 | 120.0° | 119.6° |
| C1 | C2 | C7 | C8 | 136.9° | 119.6° |
| C1 | C2 | N2 | C6 | 138.8° | 103.6° |
| C1 | C2 | C3 | H5 | 38.4° | 76.3° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| C2 | C1 | H6 | H8 | 120.0° | 120.0° |
| C2 | C1 | H7 | H8 | 120.0° | 119.9° |
| C19 | C18 | C17 | H9 | 180.0° | 179.9° |
| C18 | C19 | C7 | C2 | 179.1° | 179.7° |
| C18 | C19 | C7 | C8 | 1.6° | 0.3° |
| C19 | C18 | C17 | C9 | 0.6° | 0.1° |
| C19 | C18 | C17 | H10 | 179.4° | 180.0° |
| C7 | C19 | C18 | C17 | 0.8° | 0.3° |
| C19 | C7 | C2 | C8 | 177.3° | 179.9° |
| C19 | C7 | C2 | N2 | 165.8° | 180.0° |
| C19 | C7 | C8 | C9 | 1.1° | 0.0° |
| C7 | C19 | C18 | H9 | 179.2° | 179.7° |
| C19 | C7 | C8 | H11 | 178.9° | 180.0° |
| C18 | C17 | C9 | H10 | 180.0° | 179.9° |
| C18 | C17 | C9 | C8 | 1.2° | 0.2° |
| C18 | C17 | C9 | N3 | 179.6° | 180.0° |
| C7 | C2 | N2 | C6 | 98.2° | 136.8° |
| C2 | C7 | C8 | C9 | 178.6° | 180.0° |
| C7 | C2 | C3 | H5 | 83.0° | 43.3° |
| C7 | C2 | C1 | H6 | 62.4° | 60.0° |
| C7 | C2 | C1 | H7 | 177.6° | 180.0° |
| C7 | C2 | C1 | H8 | 57.6° | 60.0° |
| C2 | C7 | C8 | H11 | 1.4° | 0.1° |
| N2 | C2 | C7 | C8 | 16.9° | 0.1° |
| C2 | N2 | C6 | O1 | 3.1° | 0.2° |
| C2 | N2 | C6 | N1 | 176.8° | 179.9° |
| N2 | C2 | C3 | H5 | 156.3° | 163.5° |
| N2 | C2 | C1 | H6 | 59.9° | 59.6° |
| N2 | C2 | C1 | H7 | 60.1° | 60.4° |
| N2 | C2 | C1 | H8 | 179.9° | 179.7° |
| C7 | C8 | C9 | C17 | 0.3° | 0.3° |
| C7 | C8 | C9 | H11 | 180.0° | 179.9° |
| C7 | C8 | C9 | N3 | 178.8° | 180.0° |
| O1 | C6 | N2 | N1 | 179.9° | 179.9° |
| O1 | C6 | N1 | H1 | 0.0° | 180.0° |
| O1 | C6 | N1 | H2 | 180.0° | 0.1° |
| C17 | C9 | C8 | N3 | 178.4° | 179.7° |
| C17 | C9 | N3 | C10 | 18.6° | 33.3° |
| C9 | C17 | C18 | H9 | 179.4° | 180.0° |
| C17 | C9 | C8 | H11 | 179.7° | 179.8° |
| C17 | C9 | N3 | H12 | 161.3° | 146.7° |
| N2 | C6 | N1 | H1 | 180.0° | 0.1° |
| N2 | C6 | N1 | H2 | 0.1° | 180.0° |
| C6 | N1 | H1 | H2 | 180.0° | 179.9° |
| C8 | C9 | N3 | C10 | 163.0° | 147.0° |
| C8 | C9 | C17 | H10 | 178.8° | 179.7° |
| C8 | C9 | N3 | H12 | 17.1° | 33.0° |
| C9 | N3 | C10 | O2 | 11.8° | 5.3° |
| C9 | N3 | C10 | H12 | 180.0° | 180.0° |
| C9 | N3 | C10 | C11 | 171.0° | 174.7° |
| N3 | C9 | C17 | H10 | 0.4° | 0.1° |
| N3 | C9 | C8 | H11 | 1.3° | 0.1° |
| O2 | C10 | N3 | C11 | 177.2° | 180.0° |
| O2 | C10 | C11 | C15 | 21.6° | 0.0° |
| O2 | C10 | C11 | N4 | 157.4° | 179.7° |
| O2 | C10 | N3 | H12 | 168.1° | 174.7° |
| N3 | C10 | C11 | C15 | 161.0° | 180.0° |
| N3 | C10 | C11 | N4 | 20.0° | 0.3° |
| C10 | C11 | C15 | N4 | 179.0° | 179.7° |
| C10 | C11 | C15 | C14 | 179.2° | 180.0° |
| C10 | C11 | N4 | C12 | 179.8° | 179.7° |
| C11 | C10 | N3 | H12 | 9.1° | 5.3° |
| C10 | C11 | C15 | H13 | 0.8° | 0.1° |
| C11 | C15 | C14 | H13 | 180.0° | 179.9° |
| C15 | C11 | N4 | C12 | 0.8° | 0.6° |
| C11 | C15 | C14 | C13 | 1.4° | 0.0° |
| C11 | C15 | C14 | H14 | 178.5° | 179.9° |
| N4 | C11 | C15 | C14 | 0.2° | 0.3° |
| C11 | N4 | C12 | C13 | 0.2° | 0.6° |
| N4 | C11 | C15 | H13 | 179.8° | 179.8° |
| C11 | N4 | C12 | H15 | 179.8° | 179.7° |
| C15 | C14 | C13 | H14 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 2.4° | 0.0° |
| C15 | C14 | C13 | C16 | 177.0° | 180.0° |
| N4 | C12 | C13 | C14 | 1.8° | 0.3° |
| N4 | C12 | C13 | H15 | 180.0° | 179.7° |
| N4 | C12 | C13 | C16 | 176.3° | 179.7° |
| C14 | C13 | C12 | C16 | 174.5° | 180.0° |
| C14 | C13 | C16 | N5 | 164.0° | 121.5° |
| C13 | C14 | C15 | H13 | 178.6° | 179.9° |
| C14 | C13 | C12 | H15 | 178.2° | 180.0° |
| C12 | C13 | C16 | N5 | 10.4° | 58.5° |
| C12 | C13 | C14 | H14 | 177.5° | 180.0° |
| C16 | C13 | C14 | H14 | 3.0° | 0.1° |
| C16 | C13 | C12 | H15 | 3.7° | 0.0° |
| H6 | C1 | H7 | H8 | 120.0° | 120.1° |
| H9 | C18 | C17 | H10 | 0.6° | 0.1° |
| H13 | C15 | C14 | H14 | 1.5° | 0.0° |
