B6V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C2 | sing | 1.51Å | 1.39Å | |
| C2 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| N3 | C4 | sing | 1.33Å | 1.34Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | N7 | sing | 1.46Å | 1.49Å | |
| C4 | N7 | sing | 1.38Å | 1.35Å | |
| C4 | C5 | doub | 1.41Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| N7 | C8 | sing | 1.34Å | 1.34Å | |
| C5 | C10 | sing | 1.47Å | 1.40Å | |
| C8 | O12 | doub | 1.22Å | 1.23Å | |
| C8 | C9 | sing | 1.41Å | 1.40Å | |
| C10 | C9 | doub | 1.36Å | 1.39Å | |
| C10 | O11 | sing | 1.35Å | 1.38Å | |
| C9 | C14 | sing | 1.51Å | 1.42Å | |
| O11 | C16 | sing | 1.43Å | 1.47Å | |
| C21 | N22 | doub | 1.28Å | 1.33Å | |
| C21 | C20 | sing | 1.51Å | 1.53Å | |
| C14 | C23 | sing | 1.51Å | 1.41Å | |
| C14 | C15 | sing | 1.53Å | 1.57Å | |
| O27 | N22 | sing | 1.42Å | 1.43Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C16 | C15 | sing | 1.53Å | 1.44Å | |
| C16 | C20 | sing | 1.53Å | 1.54Å | |
| C23 | C24 | doub | 1.31Å | 1.53Å | |
| C24 | C25 | sing | 1.51Å | 1.53Å | |
| C24 | C26 | sing | 1.51Å | 1.53Å | |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C25 | H5 | sing | 1.09Å | 1.10Å | |
| C25 | H6 | sing | 1.09Å | 1.10Å | |
| C25 | H7 | sing | 1.09Å | 1.10Å | |
| C26 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.09Å | 1.10Å | |
| C26 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H20 | sing | 1.08Å | 1.08Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C17 | H23 | sing | 1.09Å | 1.10Å | |
| C20 | H24 | sing | 1.09Å | 1.10Å | |
| C20 | H25 | sing | 1.09Å | 1.10Å | |
| C21 | H26 | sing | 1.08Å | 1.08Å | |
| O27 | H29 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C2 | N3 | 119.7° | 119.2° |
| C18 | C2 | C1 | 120.1° | 119.2° |
| C2 | C18 | H17 | 109.5° | 109.5° |
| C2 | C18 | H18 | 109.5° | 109.5° |
| C2 | C18 | H19 | 109.5° | 109.5° |
| N3 | C2 | C1 | 120.2° | 121.6° |
| C2 | N3 | C4 | 121.7° | 121.6° |
| C2 | C1 | C6 | 119.5° | 119.4° |
| C2 | C1 | H20 | 120.3° | 120.3° |
| N3 | C4 | N7 | 119.3° | 120.8° |
| N3 | C4 | C5 | 120.3° | 120.0° |
| C1 | C6 | C5 | 119.0° | 118.0° |
| C1 | C6 | H2 | 120.5° | 121.0° |
| C6 | C1 | H20 | 120.2° | 120.3° |
| C19 | C13 | N7 | 114.1° | 109.5° |
| C19 | C13 | H3 | 108.3° | 109.4° |
| C19 | C13 | H4 | 108.3° | 109.4° |
| C13 | C19 | H14 | 109.5° | 109.5° |
| C13 | C19 | H15 | 109.4° | 109.5° |
| C13 | C19 | H16 | 109.4° | 109.5° |
| C13 | N7 | C4 | 120.4° | 119.4° |
| C13 | N7 | C8 | 118.3° | 119.4° |
| N7 | C13 | H3 | 108.3° | 109.5° |
| N7 | C13 | H4 | 108.3° | 109.5° |
| N7 | C4 | C5 | 120.4° | 119.2° |
| C4 | N7 | C8 | 121.3° | 121.2° |
| C4 | C5 | C6 | 119.3° | 119.5° |
| C4 | C5 | C10 | 118.9° | 119.3° |
| C6 | C5 | C10 | 121.7° | 121.2° |
| C5 | C6 | H2 | 120.5° | 121.0° |
| N7 | C8 | O12 | 116.4° | 118.9° |
| N7 | C8 | C9 | 121.0° | 122.2° |
| C5 | C10 | C9 | 119.9° | 118.4° |
| C5 | C10 | O11 | 118.7° | 119.2° |
| O12 | C8 | C9 | 122.6° | 118.9° |
| C8 | C9 | C10 | 117.9° | 119.7° |
| C8 | C9 | C14 | 123.1° | 118.8° |
| C9 | C10 | O11 | 120.8° | 122.4° |
| C10 | C9 | C14 | 117.9° | 121.4° |
| C10 | O11 | C16 | 119.9° | 118.1° |
| C9 | C14 | C23 | 115.6° | 109.4° |
| C9 | C14 | C15 | 115.3° | 109.7° |
| C9 | C14 | H1 | 108.5° | 109.4° |
| O11 | C16 | C17 | 107.3° | 109.7° |
| O11 | C16 | C15 | 108.7° | 108.3° |
| O11 | C16 | C20 | 100.4° | 109.7° |
| N22 | C21 | C20 | 112.8° | 120.0° |
| C21 | N22 | O27 | 112.5° | 120.0° |
| N22 | C21 | H26 | 123.6° | 120.0° |
| C21 | C20 | C16 | 115.8° | 109.5° |
| C21 | C20 | H24 | 107.9° | 109.4° |
| C21 | C20 | H25 | 107.9° | 109.5° |
| C20 | C21 | H26 | 123.6° | 120.0° |
| C23 | C14 | C15 | 101.6° | 109.5° |
| C14 | C23 | C24 | 131.1° | 120.0° |
| C23 | C14 | H1 | 108.6° | 109.5° |
| C14 | C23 | H11 | 114.5° | 120.0° |
| C14 | C15 | C16 | 105.5° | 108.2° |
| C15 | C14 | H1 | 106.6° | 109.4° |
| C14 | C15 | H12 | 110.4° | 109.7° |
| C14 | C15 | H13 | 110.4° | 109.7° |
| N22 | O27 | H29 | 109.5° | 114.0° |
| C17 | C16 | C15 | 109.5° | 109.7° |
| C17 | C16 | C20 | 102.5° | 109.7° |
| C16 | C17 | H21 | 109.5° | 109.5° |
| C16 | C17 | H22 | 109.5° | 109.5° |
| C16 | C17 | H23 | 109.4° | 109.5° |
| C15 | C16 | C20 | 126.8° | 109.7° |
| C16 | C15 | H12 | 110.5° | 109.7° |
| C16 | C15 | H13 | 110.4° | 109.8° |
| C16 | C20 | H24 | 107.9° | 109.4° |
| C16 | C20 | H25 | 107.9° | 109.5° |
| C23 | C24 | C25 | 115.2° | 120.0° |
| C23 | C24 | C26 | 124.5° | 120.0° |
| C24 | C23 | H11 | 114.4° | 120.0° |
| C25 | C24 | C26 | 120.0° | 120.0° |
| C24 | C25 | H5 | 109.5° | 109.5° |
| C24 | C25 | H6 | 109.5° | 109.5° |
| C24 | C25 | H7 | 109.5° | 109.4° |
| C24 | C26 | H8 | 109.5° | 109.5° |
| C24 | C26 | H9 | 109.5° | 109.4° |
| C24 | C26 | H10 | 109.5° | 109.5° |
| H3 | C13 | H4 | 109.4° | 109.5° |
| H5 | C25 | H6 | 109.4° | 109.5° |
| H5 | C25 | H7 | 109.5° | 109.5° |
| H6 | C25 | H7 | 109.5° | 109.4° |
| H8 | C26 | H9 | 109.5° | 109.5° |
| H8 | C26 | H10 | 109.4° | 109.5° |
| H9 | C26 | H10 | 109.5° | 109.5° |
| H12 | C15 | H13 | 109.5° | 109.7° |
| H14 | C19 | H15 | 109.5° | 109.5° |
| H14 | C19 | H16 | 109.5° | 109.5° |
| H15 | C19 | H16 | 109.5° | 109.4° |
| H17 | C18 | H18 | 109.4° | 109.4° |
| H17 | C18 | H19 | 109.5° | 109.4° |
| H18 | C18 | H19 | 109.5° | 109.5° |
| H21 | C17 | H22 | 109.4° | 109.4° |
| H21 | C17 | H23 | 109.5° | 109.4° |
| H22 | C17 | H23 | 109.4° | 109.5° |
| H24 | C20 | H25 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C2 | N3 | C1 | 179.9° | 180.0° |
| C18 | C2 | N3 | C4 | 179.9° | 180.0° |
| C18 | C2 | C1 | C6 | 179.9° | 179.7° |
| C2 | C18 | H17 | H18 | 120.0° | 120.0° |
| C2 | C18 | H17 | H19 | 120.0° | 120.0° |
| C2 | C18 | H18 | H19 | 120.0° | 120.0° |
| C18 | C2 | C1 | H20 | 0.1° | 0.0° |
| N3 | C2 | C1 | C6 | 0.0° | 0.4° |
| C2 | N3 | C4 | N7 | 179.7° | 180.0° |
| C2 | N3 | C4 | C5 | 0.0° | 0.3° |
| N3 | C2 | C18 | H17 | 0.0° | 90.0° |
| N3 | C2 | C18 | H18 | 120.0° | 150.0° |
| N3 | C2 | C18 | H19 | 120.0° | 30.0° |
| N3 | C2 | C1 | H20 | 179.9° | 180.0° |
| C1 | C2 | N3 | C4 | 0.1° | 0.1° |
| C2 | C1 | C6 | H20 | 180.0° | 179.7° |
| C2 | C1 | C6 | C5 | 0.1° | 0.3° |
| C2 | C1 | C6 | H2 | 179.9° | 179.7° |
| C1 | C2 | C18 | H17 | 179.9° | 90.0° |
| C1 | C2 | C18 | H18 | 59.9° | 30.0° |
| C1 | C2 | C18 | H19 | 60.1° | 150.0° |
| N3 | C4 | N7 | C13 | 0.9° | 0.1° |
| N3 | C4 | N7 | C5 | 179.7° | 179.7° |
| N3 | C4 | C5 | C6 | 0.1° | 0.3° |
| N3 | C4 | N7 | C8 | 179.7° | 179.8° |
| N3 | C4 | C5 | C10 | 178.0° | 179.6° |
| C1 | C6 | C5 | C4 | 0.1° | 0.1° |
| C1 | C6 | C5 | H2 | 180.0° | 180.0° |
| C1 | C6 | C5 | C10 | 178.0° | 179.9° |
| C19 | C13 | N7 | H3 | 120.7° | 120.0° |
| C19 | C13 | N7 | H4 | 120.7° | 120.0° |
| C19 | C13 | N7 | C4 | 80.8° | 90.0° |
| C19 | C13 | N7 | C8 | 100.3° | 90.0° |
| C19 | C13 | H3 | H4 | 117.9° | 119.9° |
| C13 | C19 | H14 | H15 | 120.0° | 120.1° |
| C13 | C19 | H14 | H16 | 120.0° | 120.0° |
| C13 | C19 | H15 | H16 | 120.0° | 120.0° |
| C13 | N7 | C4 | C8 | 178.8° | 180.0° |
| C13 | N7 | C4 | C5 | 179.4° | 179.8° |
| C13 | N7 | C8 | O12 | 1.2° | 0.1° |
| C13 | N7 | C8 | C9 | 178.1° | 179.9° |
| N7 | C13 | H3 | H4 | 117.9° | 120.1° |
| N7 | C13 | C19 | H14 | 180.0° | 180.0° |
| N7 | C13 | C19 | H15 | 60.0° | 59.9° |
| N7 | C13 | C19 | H16 | 60.0° | 60.0° |
| N7 | C4 | C5 | C6 | 179.8° | 179.9° |
| N7 | C4 | C5 | C10 | 2.2° | 0.1° |
| C4 | N7 | C8 | O12 | 180.0° | 180.0° |
| C4 | N7 | C8 | C9 | 3.0° | 0.1° |
| C4 | N7 | C13 | H3 | 39.9° | 150.0° |
| C4 | N7 | C13 | H4 | 158.5° | 30.0° |
| C4 | C5 | C6 | C10 | 177.9° | 180.0° |
| C5 | C4 | N7 | C8 | 0.6° | 0.1° |
| C4 | C5 | C10 | C9 | 6.4° | 0.3° |
| C4 | C5 | C10 | O11 | 177.9° | 179.4° |
| C4 | C5 | C6 | H2 | 179.9° | 180.0° |
| C6 | C5 | C10 | C9 | 175.7° | 179.7° |
| C6 | C5 | C10 | O11 | 4.2° | 0.6° |
| C5 | C6 | C1 | H20 | 180.0° | 180.0° |
| N7 | C8 | O12 | C9 | 176.9° | 180.0° |
| N7 | C8 | C9 | C10 | 7.0° | 0.2° |
| N7 | C8 | C9 | C14 | 175.2° | 179.7° |
| C8 | N7 | C13 | H3 | 139.0° | 30.0° |
| C8 | N7 | C13 | H4 | 20.4° | 150.0° |
| C5 | C10 | C9 | C8 | 8.6° | 0.3° |
| C5 | C10 | C9 | O11 | 171.4° | 179.7° |
| C5 | C10 | C9 | C14 | 177.4° | 179.5° |
| C5 | C10 | O11 | C16 | 171.3° | 163.1° |
| C10 | C5 | C6 | H2 | 2.0° | 0.1° |
| O12 | C8 | C9 | C10 | 176.2° | 179.8° |
| O12 | C8 | C9 | C14 | 8.0° | 0.3° |
| C8 | C9 | C10 | C14 | 168.8° | 179.9° |
| C8 | C9 | C10 | O11 | 180.0° | 179.3° |
| C8 | C9 | C14 | C23 | 33.9° | 42.0° |
| C8 | C9 | C14 | C15 | 152.1° | 162.1° |
| C8 | C9 | C14 | H1 | 88.4° | 77.9° |
| C9 | C10 | O11 | C16 | 0.2° | 17.2° |
| C10 | C9 | C14 | C23 | 134.3° | 138.2° |
| C10 | C9 | C14 | C15 | 16.0° | 18.0° |
| C10 | C9 | C14 | H1 | 103.4° | 101.9° |
| O11 | C10 | C9 | C14 | 11.2° | 0.8° |
| C10 | O11 | C16 | C17 | 78.8° | 71.1° |
| C10 | O11 | C16 | C15 | 39.6° | 48.6° |
| C10 | O11 | C16 | C20 | 174.5° | 168.3° |
| C9 | C14 | C23 | C15 | 125.6° | 120.3° |
| C9 | C14 | C23 | H1 | 122.2° | 119.9° |
| C9 | C14 | C15 | H1 | 120.5° | 120.0° |
| C9 | C14 | C15 | C16 | 53.1° | 47.9° |
| C9 | C14 | C23 | C24 | 137.4° | 125.7° |
| C9 | C14 | C23 | H11 | 42.6° | 54.4° |
| C9 | C14 | C15 | H12 | 66.3° | 71.8° |
| C9 | C14 | C15 | H13 | 172.5° | 167.7° |
| O11 | C16 | C20 | C21 | 48.8° | 60.0° |
| O11 | C16 | C15 | C14 | 61.5° | 63.8° |
| O11 | C16 | C17 | C15 | 117.9° | 118.8° |
| O11 | C16 | C17 | C20 | 105.3° | 120.6° |
| O11 | C16 | C15 | C20 | 119.5° | 119.7° |
| O11 | C16 | C15 | H12 | 57.9° | 55.9° |
| O11 | C16 | C15 | H13 | 179.1° | 176.5° |
| O11 | C16 | C17 | H21 | 180.0° | 60.0° |
| O11 | C16 | C17 | H22 | 60.0° | 180.0° |
| O11 | C16 | C17 | H23 | 60.0° | 60.0° |
| O11 | C16 | C20 | H24 | 169.7° | 60.0° |
| O11 | C16 | C20 | H25 | 72.1° | 180.0° |
| N22 | C21 | C20 | H26 | 180.0° | 180.0° |
| N22 | C21 | C20 | C16 | 146.4° | 125.0° |
| N22 | C21 | C20 | H24 | 25.5° | 5.0° |
| N22 | C21 | C20 | H25 | 92.7° | 114.9° |
| C21 | N22 | O27 | H29 | 180.0° | 180.0° |
| C20 | C21 | N22 | O27 | 179.8° | 180.0° |
| C21 | C20 | C16 | C17 | 61.7° | 60.7° |
| C21 | C20 | C16 | C15 | 171.9° | 178.8° |
| C21 | C20 | C16 | H24 | 120.9° | 119.9° |
| C21 | C20 | C16 | H25 | 120.9° | 120.1° |
| C21 | C20 | H24 | H25 | 117.1° | 120.0° |
| C23 | C14 | C15 | H1 | 113.7° | 119.9° |
| C23 | C14 | C15 | C16 | 178.9° | 168.0° |
| C14 | C23 | C24 | H11 | 180.0° | 179.9° |
| C14 | C23 | C24 | C25 | 179.3° | 6.0° |
| C14 | C23 | C24 | C26 | 6.1° | 174.0° |
| C23 | C14 | C15 | H12 | 59.5° | 48.3° |
| C23 | C14 | C15 | H13 | 61.7° | 72.2° |
| C14 | C15 | C16 | C17 | 55.5° | 55.9° |
| C14 | C15 | C16 | H12 | 119.4° | 119.7° |
| C14 | C15 | C16 | H13 | 119.4° | 119.7° |
| C14 | C15 | C16 | C20 | 179.0° | 176.5° |
| C15 | C14 | C23 | C24 | 97.0° | 114.0° |
| C15 | C14 | C23 | H11 | 83.0° | 65.9° |
| C14 | C15 | H12 | H13 | 121.8° | 120.6° |
| O27 | N22 | C21 | H26 | 0.2° | 0.0° |
| C17 | C16 | C15 | C20 | 123.5° | 120.5° |
| C17 | C16 | C15 | H12 | 174.9° | 175.6° |
| C17 | C16 | C15 | H13 | 63.9° | 63.8° |
| C16 | C17 | H21 | H22 | 120.0° | 120.0° |
| C16 | C17 | H21 | H23 | 120.0° | 120.0° |
| C16 | C17 | H22 | H23 | 120.0° | 120.1° |
| C17 | C16 | C20 | H24 | 59.2° | 179.4° |
| C17 | C16 | C20 | H25 | 177.3° | 59.4° |
| C16 | C15 | C14 | H1 | 67.4° | 72.1° |
| C16 | C15 | H12 | H13 | 121.8° | 120.7° |
| C15 | C16 | C17 | H21 | 62.1° | 178.8° |
| C15 | C16 | C17 | H22 | 57.9° | 61.2° |
| C15 | C16 | C17 | H23 | 177.9° | 58.8° |
| C15 | C16 | C20 | H24 | 67.2° | 58.9° |
| C15 | C16 | C20 | H25 | 51.0° | 61.1° |
| C20 | C16 | C15 | H12 | 61.7° | 63.9° |
| C20 | C16 | C15 | H13 | 59.6° | 56.8° |
| C20 | C16 | C17 | H21 | 74.7° | 60.6° |
| C20 | C16 | C17 | H22 | 165.3° | 59.4° |
| C20 | C16 | C17 | H23 | 45.3° | 179.4° |
| C16 | C20 | H24 | H25 | 117.1° | 120.0° |
| C16 | C20 | C21 | H26 | 33.6° | 55.0° |
| C23 | C24 | C25 | C26 | 174.8° | 180.0° |
| C24 | C23 | C14 | H1 | 15.1° | 5.9° |
| C23 | C24 | C25 | H5 | 180.0° | 84.8° |
| C23 | C24 | C25 | H6 | 60.0° | 35.3° |
| C23 | C24 | C25 | H7 | 60.0° | 155.2° |
| C23 | C24 | C26 | H8 | 180.0° | 90.0° |
| C23 | C24 | C26 | H9 | 60.0° | 30.0° |
| C23 | C24 | C26 | H10 | 60.0° | 150.0° |
| C24 | C25 | H5 | H6 | 120.0° | 120.0° |
| C24 | C25 | H5 | H7 | 120.0° | 120.0° |
| C24 | C25 | H6 | H7 | 120.0° | 119.9° |
| C25 | C24 | C26 | H8 | 5.7° | 90.0° |
| C25 | C24 | C26 | H9 | 114.3° | 150.0° |
| C25 | C24 | C26 | H10 | 125.6° | 30.0° |
| C25 | C24 | C23 | H11 | 0.7° | 174.0° |
| C26 | C24 | C25 | H5 | 5.2° | 95.2° |
| C26 | C24 | C25 | H6 | 125.1° | 144.7° |
| C26 | C24 | C25 | H7 | 114.9° | 24.8° |
| C24 | C26 | H8 | H9 | 120.0° | 120.0° |
| C24 | C26 | H8 | H10 | 120.0° | 120.0° |
| C24 | C26 | H9 | H10 | 120.0° | 120.0° |
| C26 | C24 | C23 | H11 | 173.9° | 6.1° |
| H1 | C14 | C23 | H11 | 164.8° | 174.2° |
| H1 | C14 | C15 | H12 | 173.2° | 168.3° |
| H1 | C14 | C15 | H13 | 52.0° | 47.7° |
| H2 | C6 | C1 | H20 | 0.0° | 0.0° |
| H3 | C13 | C19 | H14 | 59.3° | 60.0° |
| H3 | C13 | C19 | H15 | 60.7° | 180.0° |
| H3 | C13 | C19 | H16 | 179.3° | 60.1° |
| H4 | C13 | C19 | H14 | 59.3° | 60.0° |
| H4 | C13 | C19 | H15 | 179.3° | 60.1° |
| H4 | C13 | C19 | H16 | 60.7° | 180.0° |
| H5 | C25 | H6 | H7 | 120.0° | 120.0° |
| H8 | C26 | H9 | H10 | 120.0° | 120.0° |
| H14 | C19 | H15 | H16 | 120.0° | 120.0° |
| H17 | C18 | H18 | H19 | 120.0° | 119.9° |
| H21 | C17 | H22 | H23 | 120.0° | 119.9° |
| H24 | C20 | C21 | H26 | 154.5° | 175.0° |
| H25 | C20 | C21 | H26 | 87.3° | 65.0° |
