B6W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C11 | sing | 1.80Å | 1.77Å | |
| N1 | C9 | sing | 1.46Å | 1.46Å | |
| N1 | C10 | sing | 1.35Å | 1.33Å | |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C10 | O1 | doub | 1.21Å | 1.23Å | |
| C8 | N | sing | 1.47Å | 1.46Å | |
| N | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| N | C7 | sing | 1.34Å | 1.35Å | Aromatic |
| N2 | C12 | doub | 1.31Å | 1.33Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.48Å | 1.47Å | |
| N4 | C15 | trip | 1.14Å | 1.14Å | |
| N3 | C5 | sing | 1.37Å | 1.39Å | |
| N3 | C13 | sing | 1.37Å | 1.38Å | |
| C15 | C14 | sing | 1.43Å | 1.43Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C5 | C1 | doub | 1.38Å | 1.39Å | |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | N6 | sing | 1.36Å | 1.37Å | Aromatic |
| C14 | C16 | sing | 1.41Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C1 | C | sing | 1.40Å | 1.45Å | |
| C2 | C4 | sing | 1.53Å | 1.54Å | |
| N6 | C | sing | 1.35Å | 1.39Å | |
| N6 | N5 | sing | 1.40Å | 1.37Å | Aromatic |
| C | O | doub | 1.22Å | 1.23Å | |
| C16 | N5 | doub | 1.30Å | 1.32Å | Aromatic |
| C16 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| C4 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.08Å | 1.08Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| N1 | H18 | sing | 0.97Å | 1.00Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C11 | C10 | 111.4° | 109.5° |
| CL | C11 | H4 | 109.0° | 109.5° |
| CL | C11 | H5 | 109.0° | 109.5° |
| C9 | N1 | C10 | 123.0° | 120.0° |
| N1 | C9 | C8 | 109.5° | 109.5° |
| N1 | C9 | H16 | 109.5° | 109.5° |
| N1 | C9 | H17 | 109.5° | 109.5° |
| C9 | N1 | H18 | 118.5° | 120.0° |
| N1 | C10 | C11 | 115.1° | 120.0° |
| N1 | C10 | O1 | 123.5° | 120.0° |
| C10 | N1 | H18 | 118.5° | 120.0° |
| C11 | C10 | O1 | 121.5° | 120.0° |
| C10 | C11 | H4 | 109.0° | 109.4° |
| C10 | C11 | H5 | 109.0° | 109.5° |
| C9 | C8 | N | 111.2° | 109.5° |
| C9 | C8 | H14 | 109.1° | 109.5° |
| C9 | C8 | H15 | 109.1° | 109.5° |
| C8 | C9 | H16 | 109.4° | 109.4° |
| C8 | C9 | H17 | 109.4° | 109.5° |
| C8 | N | N2 | 120.2° | 125.7° |
| C8 | N | C7 | 127.0° | 125.8° |
| N | C8 | H14 | 109.0° | 109.5° |
| N | C8 | H15 | 109.0° | 109.4° |
| N2 | N | C7 | 112.8° | 108.5° |
| N | N2 | C12 | 104.3° | 108.9° |
| N | C7 | C6 | 106.7° | 107.4° |
| N | C7 | H13 | 126.7° | 126.3° |
| N2 | C12 | C6 | 112.0° | 108.0° |
| N2 | C12 | H2 | 124.0° | 125.9° |
| C7 | C6 | C12 | 104.2° | 107.2° |
| C7 | C6 | C5 | 127.5° | 126.4° |
| C6 | C7 | H13 | 126.6° | 126.3° |
| C12 | C6 | C5 | 128.4° | 126.3° |
| C6 | C12 | H2 | 124.0° | 126.0° |
| C6 | C5 | N3 | 111.5° | 120.3° |
| C6 | C5 | C1 | 127.4° | 120.4° |
| N4 | C15 | C14 | 177.6° | 180.0° |
| C5 | N3 | C13 | 119.1° | 120.1° |
| N3 | C5 | C1 | 120.9° | 119.3° |
| C5 | N3 | H3 | 120.4° | 120.0° |
| N3 | C13 | C14 | 133.8° | 132.2° |
| N3 | C13 | N6 | 120.0° | 120.7° |
| C13 | N3 | H3 | 120.5° | 120.0° |
| C15 | C14 | C13 | 127.1° | 126.5° |
| C15 | C14 | C16 | 128.0° | 126.5° |
| C3 | C2 | C1 | 112.9° | 109.5° |
| C3 | C2 | C4 | 113.5° | 109.4° |
| C3 | C2 | H6 | 105.0° | 109.5° |
| C2 | C3 | H7 | 109.5° | 109.5° |
| C2 | C3 | H8 | 109.4° | 109.5° |
| C2 | C3 | H9 | 109.5° | 109.4° |
| C5 | C1 | C2 | 118.9° | 120.2° |
| C5 | C1 | C | 120.7° | 119.5° |
| C14 | C13 | N6 | 106.0° | 107.1° |
| C13 | C14 | C16 | 104.9° | 107.0° |
| C13 | N6 | C | 124.8° | 120.3° |
| C13 | N6 | N5 | 112.1° | 108.1° |
| C14 | C16 | N5 | 112.8° | 108.5° |
| C14 | C16 | H1 | 123.6° | 125.7° |
| C2 | C1 | C | 120.4° | 120.3° |
| C1 | C2 | C4 | 114.0° | 109.4° |
| C1 | C2 | H6 | 105.2° | 109.5° |
| C1 | C | N6 | 114.4° | 120.1° |
| C1 | C | O | 125.1° | 119.9° |
| C4 | C2 | H6 | 105.1° | 109.4° |
| C2 | C4 | H10 | 109.5° | 109.5° |
| C2 | C4 | H11 | 109.5° | 109.4° |
| C2 | C4 | H12 | 109.5° | 109.5° |
| C | N6 | N5 | 123.0° | 131.6° |
| N6 | C | O | 120.3° | 120.0° |
| N6 | N5 | C16 | 104.1° | 109.3° |
| N5 | C16 | H1 | 123.6° | 125.8° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H7 | C3 | H8 | 109.4° | 109.5° |
| H7 | C3 | H9 | 109.5° | 109.5° |
| H8 | C3 | H9 | 109.5° | 109.5° |
| H10 | C4 | H11 | 109.4° | 109.5° |
| H10 | C4 | H12 | 109.5° | 109.5° |
| H11 | C4 | H12 | 109.5° | 109.5° |
| H14 | C8 | H15 | 109.4° | 109.5° |
| H16 | C9 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C11 | C10 | N1 | 143.4° | 180.0° |
| CL | C11 | C10 | H4 | 120.3° | 119.9° |
| CL | C11 | C10 | H5 | 120.3° | 120.0° |
| CL | C11 | C10 | O1 | 37.2° | 0.1° |
| CL | C11 | H4 | H5 | 119.1° | 120.0° |
| C9 | N1 | C10 | H18 | 180.0° | 180.0° |
| C9 | N1 | C10 | C11 | 168.7° | 180.0° |
| N1 | C9 | C8 | H16 | 120.0° | 120.0° |
| N1 | C9 | C8 | H17 | 120.0° | 120.0° |
| C9 | N1 | C10 | O1 | 10.8° | 0.1° |
| N1 | C9 | C8 | N | 63.4° | 180.0° |
| N1 | C9 | C8 | H14 | 56.9° | 60.0° |
| N1 | C9 | C8 | H15 | 176.4° | 60.0° |
| N1 | C9 | H16 | H17 | 120.0° | 120.0° |
| N1 | C10 | C11 | O1 | 179.5° | 179.9° |
| C10 | N1 | C9 | C8 | 93.6° | 180.0° |
| N1 | C10 | C11 | H4 | 96.4° | 60.1° |
| N1 | C10 | C11 | H5 | 23.1° | 59.9° |
| C10 | N1 | C9 | H16 | 146.4° | 60.1° |
| C10 | N1 | C9 | H17 | 26.4° | 60.0° |
| C10 | C11 | H4 | H5 | 119.1° | 120.0° |
| C11 | C10 | N1 | H18 | 11.3° | 0.1° |
| C9 | C8 | N | H14 | 120.3° | 120.0° |
| C9 | C8 | N | H15 | 120.3° | 120.0° |
| C9 | C8 | N | N2 | 94.0° | 55.0° |
| C9 | C8 | N | C7 | 84.5° | 124.5° |
| C9 | C8 | H14 | H15 | 119.2° | 120.0° |
| C8 | C9 | H16 | H17 | 119.9° | 120.0° |
| C8 | C9 | N1 | H18 | 86.4° | 0.0° |
| O1 | C10 | C11 | H4 | 83.1° | 120.0° |
| O1 | C10 | C11 | H5 | 157.5° | 120.0° |
| O1 | C10 | N1 | H18 | 169.2° | 180.0° |
| C8 | N | N2 | C7 | 178.7° | 179.6° |
| C8 | N | N2 | C12 | 178.8° | 180.0° |
| C8 | N | C7 | C6 | 178.6° | 179.8° |
| C8 | N | C7 | H13 | 1.4° | 0.4° |
| N | C8 | H14 | H15 | 119.2° | 120.0° |
| N | C8 | C9 | H16 | 176.6° | 60.0° |
| N | C8 | C9 | H17 | 56.7° | 60.0° |
| N2 | N | C7 | C6 | 0.0° | 0.3° |
| N | N2 | C12 | C6 | 0.2° | 0.4° |
| N | N2 | C12 | H2 | 179.8° | 179.8° |
| N2 | N | C7 | H13 | 180.0° | 179.9° |
| N2 | N | C8 | H14 | 26.3° | 65.0° |
| N2 | N | C8 | H15 | 145.7° | 174.9° |
| C7 | N | N2 | C12 | 0.1° | 0.4° |
| N | C7 | C6 | H13 | 180.0° | 179.8° |
| N | C7 | C6 | C12 | 0.1° | 0.0° |
| N | C7 | C6 | C5 | 178.2° | 180.0° |
| C7 | N | C8 | H14 | 155.2° | 115.5° |
| C7 | N | C8 | H15 | 35.8° | 4.6° |
| N2 | C12 | C6 | C7 | 0.2° | 0.3° |
| N2 | C12 | C6 | H2 | 180.0° | 179.7° |
| N2 | C12 | C6 | C5 | 178.1° | 179.7° |
| C7 | C6 | C12 | C5 | 178.3° | 180.0° |
| C7 | C6 | C5 | N3 | 129.6° | 49.3° |
| C7 | C6 | C5 | C1 | 45.5° | 130.6° |
| C7 | C6 | C12 | H2 | 179.8° | 180.0° |
| C12 | C6 | C5 | N3 | 48.3° | 130.7° |
| C12 | C6 | C5 | C1 | 136.6° | 49.3° |
| C12 | C6 | C7 | H13 | 179.9° | 179.8° |
| C6 | C5 | N3 | C1 | 175.4° | 180.0° |
| C6 | C5 | N3 | C13 | 173.9° | 179.9° |
| C6 | C5 | C1 | C2 | 6.6° | 0.1° |
| C6 | C5 | C1 | C | 173.1° | 179.9° |
| C5 | C6 | C12 | H2 | 1.9° | 0.0° |
| C5 | C6 | C7 | H13 | 1.8° | 0.2° |
| C6 | C5 | N3 | H3 | 6.1° | 0.2° |
| N4 | C15 | C14 | C13 | 169.9° | 157.7° |
| N4 | C15 | C14 | C16 | 6.6° | 22.4° |
| C5 | N3 | C13 | H3 | 180.0° | 179.9° |
| C5 | N3 | C13 | C14 | 174.1° | 180.0° |
| C5 | N3 | C13 | N6 | 1.8° | 0.1° |
| N3 | C5 | C1 | C2 | 178.8° | 180.0° |
| N3 | C5 | C1 | C | 1.6° | 0.1° |
| N3 | C13 | C14 | C15 | 0.5° | 0.1° |
| C13 | N3 | C5 | C1 | 1.5° | 0.0° |
| N3 | C13 | C14 | N6 | 176.4° | 179.9° |
| N3 | C13 | C14 | C16 | 177.7° | 179.9° |
| N3 | C13 | N6 | C | 2.3° | 0.1° |
| N3 | C13 | N6 | N5 | 178.9° | 179.9° |
| C15 | C14 | C13 | C16 | 177.1° | 180.0° |
| C15 | C14 | C13 | N6 | 175.8° | 180.0° |
| C15 | C14 | C16 | N5 | 176.8° | 180.0° |
| C15 | C14 | C16 | H1 | 3.2° | 0.3° |
| C3 | C2 | C1 | C5 | 98.6° | 123.0° |
| C3 | C2 | C1 | C4 | 131.4° | 120.0° |
| C3 | C2 | C1 | H6 | 114.0° | 120.1° |
| C3 | C2 | C1 | C | 81.1° | 56.9° |
| C3 | C2 | C4 | H6 | 114.2° | 120.0° |
| C2 | C3 | H7 | H8 | 120.0° | 120.0° |
| C2 | C3 | H7 | H9 | 120.0° | 120.0° |
| C2 | C3 | H8 | H9 | 120.0° | 120.0° |
| C3 | C2 | C4 | H10 | 180.0° | 180.0° |
| C3 | C2 | C4 | H11 | 60.0° | 60.0° |
| C3 | C2 | C4 | H12 | 60.0° | 60.0° |
| C5 | C1 | C2 | C | 179.7° | 179.9° |
| C5 | C1 | C2 | C4 | 130.0° | 117.0° |
| C5 | C1 | C | N6 | 1.8° | 0.1° |
| C5 | C1 | C | O | 173.4° | 179.9° |
| C5 | C1 | C2 | H6 | 15.4° | 2.9° |
| C1 | C5 | N3 | H3 | 178.5° | 179.9° |
| C14 | C13 | N6 | C | 174.7° | 180.0° |
| C14 | C13 | N6 | N5 | 1.9° | 0.0° |
| C13 | C14 | C16 | N5 | 0.3° | 0.0° |
| C13 | C14 | C16 | H1 | 179.7° | 179.7° |
| C14 | C13 | N3 | H3 | 5.9° | 0.1° |
| N6 | C13 | C14 | C16 | 1.3° | 0.0° |
| C13 | N6 | C | C1 | 2.2° | 0.0° |
| C13 | N6 | C | N5 | 176.2° | 180.0° |
| C13 | N6 | C | O | 173.2° | 180.0° |
| C13 | N6 | N5 | C16 | 1.7° | 0.0° |
| N6 | C13 | N3 | H3 | 178.2° | 179.9° |
| C14 | C16 | N5 | N6 | 0.8° | 0.0° |
| C14 | C16 | N5 | H1 | 180.0° | 179.7° |
| C1 | C2 | C4 | H6 | 114.7° | 120.0° |
| C2 | C1 | C | N6 | 178.5° | 180.0° |
| C2 | C1 | C | O | 6.3° | 0.0° |
| C1 | C2 | C3 | H7 | 180.0° | 60.0° |
| C1 | C2 | C3 | H8 | 60.0° | 180.0° |
| C1 | C2 | C3 | H9 | 60.0° | 60.0° |
| C1 | C2 | C4 | H10 | 48.9° | 60.0° |
| C1 | C2 | C4 | H11 | 168.8° | 180.0° |
| C1 | C2 | C4 | H12 | 71.2° | 60.0° |
| C | C1 | C2 | C4 | 50.3° | 63.1° |
| C1 | C | N6 | O | 175.4° | 180.0° |
| C1 | C | N6 | N5 | 178.5° | 180.0° |
| C | C1 | C2 | H6 | 164.9° | 177.0° |
| C4 | C2 | C3 | H7 | 48.3° | 60.0° |
| C4 | C2 | C3 | H8 | 168.3° | 60.0° |
| C4 | C2 | C3 | H9 | 71.7° | 180.0° |
| C2 | C4 | H10 | H11 | 120.0° | 119.9° |
| C2 | C4 | H10 | H12 | 120.0° | 120.0° |
| C2 | C4 | H11 | H12 | 120.0° | 120.0° |
| C | N6 | N5 | C16 | 174.9° | 180.0° |
| N5 | N6 | C | O | 3.0° | 0.0° |
| N6 | N5 | C16 | H1 | 179.2° | 179.7° |
| H6 | C2 | C3 | H7 | 65.9° | 180.0° |
| H6 | C2 | C3 | H8 | 54.1° | 60.0° |
| H6 | C2 | C3 | H9 | 174.1° | 60.0° |
| H6 | C2 | C4 | H10 | 65.8° | 59.9° |
| H6 | C2 | C4 | H11 | 54.2° | 60.0° |
| H6 | C2 | C4 | H12 | 174.2° | 180.0° |
| H7 | C3 | H8 | H9 | 120.0° | 120.0° |
| H10 | C4 | H11 | H12 | 120.0° | 120.0° |
| H14 | C8 | C9 | H16 | 63.1° | 180.0° |
| H14 | C8 | C9 | H17 | 176.9° | 60.0° |
| H15 | C8 | C9 | H16 | 56.4° | 60.0° |
| H15 | C8 | C9 | H17 | 63.6° | 180.0° |
| H16 | C9 | N1 | H18 | 33.6° | 120.0° |
| H17 | C9 | N1 | H18 | 153.6° | 120.0° |
