BWX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C3 | C1 | sing | 1.53Å | 1.51Å | |
| C1 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| C5 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.42Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.53Å | 1.54Å | |
| C7 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C11 | sing | 1.51Å | 1.52Å | |
| C11 | C13 | sing | 1.51Å | 1.52Å | |
| C13 | O1 | doub | 1.21Å | 1.20Å | |
| C13 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | C14 | sing | 1.46Å | 1.47Å | |
| O3 | C15 | doub | 1.21Å | 1.26Å | |
| C15 | O2 | sing | 1.34Å | 1.24Å | |
| C15 | C14 | sing | 1.51Å | 1.52Å | |
| C14 | C16 | sing | 1.53Å | 1.53Å | |
| C16 | C17 | sing | 1.51Å | 1.52Å | |
| C22 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| O2 | H1 | sing | 0.97Å | 0.95Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C16 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.08Å | 1.08Å | |
| C6 | H16 | sing | 1.08Å | 1.08Å | |
| C9 | H17 | sing | 1.08Å | 1.08Å | |
| C10 | H18 | sing | 1.08Å | 1.08Å | |
| C4 | H19 | sing | 1.09Å | 1.10Å | |
| C4 | H20 | sing | 1.09Å | 1.10Å | |
| C1 | H21 | sing | 1.09Å | 1.10Å | |
| C3 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | H23 | sing | 1.09Å | 1.10Å | |
| C3 | H24 | sing | 1.09Å | 1.10Å | |
| C2 | H25 | sing | 1.09Å | 1.10Å | |
| C2 | H26 | sing | 1.09Å | 1.10Å | |
| C2 | H27 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 110.4° | 109.5° |
| C2 | C1 | C4 | 111.8° | 109.5° |
| C2 | C1 | H21 | 107.5° | 109.4° |
| C1 | C2 | H25 | 109.5° | 109.5° |
| C1 | C2 | H26 | 109.5° | 109.5° |
| C1 | C2 | H27 | 109.5° | 109.4° |
| C3 | C1 | C4 | 111.8° | 109.5° |
| C3 | C1 | H21 | 107.6° | 109.5° |
| C1 | C3 | H22 | 109.5° | 109.5° |
| C1 | C3 | H23 | 109.5° | 109.5° |
| C1 | C3 | H24 | 109.5° | 109.4° |
| C1 | C4 | C5 | 112.6° | 109.5° |
| C1 | C4 | H19 | 108.7° | 109.5° |
| C1 | C4 | H20 | 108.7° | 109.5° |
| C4 | C1 | H21 | 107.5° | 109.4° |
| C4 | C5 | C10 | 120.2° | 120.0° |
| C4 | C5 | C6 | 119.7° | 120.0° |
| C5 | C4 | H19 | 108.7° | 109.4° |
| C5 | C4 | H20 | 108.7° | 109.5° |
| C10 | C5 | C6 | 120.0° | 120.0° |
| C5 | C10 | C9 | 118.7° | 120.0° |
| C5 | C10 | H18 | 120.6° | 120.0° |
| C5 | C6 | C7 | 121.1° | 120.0° |
| C5 | C6 | H16 | 119.5° | 120.1° |
| C10 | C9 | C8 | 121.4° | 120.0° |
| C10 | C9 | H17 | 119.2° | 120.0° |
| C9 | C10 | H18 | 120.7° | 120.0° |
| C6 | C7 | C8 | 120.4° | 120.0° |
| C6 | C7 | H15 | 119.8° | 120.0° |
| C7 | C6 | H16 | 119.5° | 120.0° |
| C9 | C8 | C7 | 118.3° | 120.0° |
| C9 | C8 | C11 | 122.0° | 120.0° |
| C8 | C9 | H17 | 119.3° | 120.0° |
| C12 | C11 | C8 | 110.6° | 109.5° |
| C12 | C11 | C13 | 107.0° | 109.5° |
| C12 | C11 | H11 | 107.8° | 109.5° |
| C11 | C12 | H12 | 109.5° | 109.5° |
| C11 | C12 | H13 | 109.5° | 109.4° |
| C11 | C12 | H14 | 109.5° | 109.4° |
| C7 | C8 | C11 | 119.6° | 120.0° |
| C8 | C7 | H15 | 119.8° | 120.1° |
| C8 | C11 | C13 | 115.3° | 109.5° |
| C8 | C11 | H11 | 107.9° | 109.4° |
| C11 | C13 | O1 | 116.9° | 120.0° |
| C11 | C13 | N1 | 118.9° | 120.0° |
| C13 | C11 | H11 | 108.0° | 109.4° |
| O1 | C13 | N1 | 124.1° | 119.9° |
| C13 | N1 | C14 | 126.3° | 120.0° |
| C13 | N1 | H10 | 116.8° | 120.0° |
| N1 | C14 | C15 | 110.0° | 109.5° |
| N1 | C14 | C16 | 107.8° | 109.5° |
| N1 | C14 | H2 | 110.7° | 109.5° |
| C14 | N1 | H10 | 116.8° | 120.0° |
| O3 | C15 | O2 | 120.8° | 120.0° |
| O3 | C15 | C14 | 118.7° | 120.0° |
| O2 | C15 | C14 | 120.5° | 120.0° |
| C15 | O2 | H1 | 109.5° | 117.0° |
| C15 | C14 | C16 | 108.6° | 109.5° |
| C15 | C14 | H2 | 110.0° | 109.5° |
| C14 | C16 | C17 | 116.5° | 109.5° |
| C16 | C14 | H2 | 109.8° | 109.4° |
| C14 | C16 | H3 | 107.7° | 109.5° |
| C14 | C16 | H4 | 107.7° | 109.5° |
| C16 | C17 | C22 | 122.1° | 120.0° |
| C16 | C17 | C18 | 117.8° | 120.0° |
| C17 | C16 | H3 | 107.7° | 109.5° |
| C17 | C16 | H4 | 107.7° | 109.5° |
| C17 | C22 | C21 | 120.2° | 120.1° |
| C22 | C17 | C18 | 120.1° | 120.0° |
| C17 | C22 | H5 | 119.9° | 120.0° |
| C22 | C21 | C20 | 119.5° | 119.9° |
| C21 | C22 | H5 | 119.9° | 120.0° |
| C22 | C21 | H6 | 120.3° | 120.0° |
| C17 | C18 | C19 | 119.7° | 120.0° |
| C17 | C18 | H9 | 120.1° | 120.0° |
| C21 | C20 | C19 | 120.2° | 120.0° |
| C20 | C21 | H6 | 120.2° | 120.0° |
| C21 | C20 | H7 | 119.9° | 120.0° |
| C18 | C19 | C20 | 120.3° | 120.0° |
| C18 | C19 | H8 | 119.9° | 120.0° |
| C19 | C18 | H9 | 120.2° | 120.0° |
| C19 | C20 | H7 | 119.9° | 120.0° |
| C20 | C19 | H8 | 119.8° | 120.0° |
| H3 | C16 | H4 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H12 | C12 | H14 | 109.5° | 109.5° |
| H13 | C12 | H14 | 109.4° | 109.5° |
| H19 | C4 | H20 | 109.5° | 109.4° |
| H22 | C3 | H23 | 109.4° | 109.5° |
| H22 | C3 | H24 | 109.5° | 109.5° |
| H23 | C3 | H24 | 109.5° | 109.5° |
| H25 | C2 | H26 | 109.5° | 109.5° |
| H25 | C2 | H27 | 109.5° | 109.5° |
| H26 | C2 | H27 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | C4 | 125.1° | 120.0° |
| C2 | C1 | C3 | H21 | 117.0° | 120.0° |
| C2 | C1 | C4 | H21 | 117.8° | 120.0° |
| C2 | C1 | C4 | C5 | 163.5° | 175.0° |
| C2 | C1 | C4 | H19 | 43.0° | 65.0° |
| C2 | C1 | C4 | H20 | 76.1° | 54.9° |
| C2 | C1 | C3 | H22 | 180.0° | 60.0° |
| C2 | C1 | C3 | H23 | 60.0° | 180.0° |
| C2 | C1 | C3 | H24 | 60.0° | 60.0° |
| C1 | C2 | H25 | H26 | 120.0° | 120.0° |
| C1 | C2 | H25 | H27 | 120.0° | 120.0° |
| C1 | C2 | H26 | H27 | 120.0° | 119.9° |
| C3 | C1 | C4 | H21 | 117.9° | 120.0° |
| C3 | C1 | C4 | C5 | 39.2° | 65.0° |
| C3 | C1 | C4 | H19 | 81.3° | 55.0° |
| C3 | C1 | C4 | H20 | 159.6° | 175.0° |
| C1 | C3 | H22 | H23 | 120.0° | 120.0° |
| C1 | C3 | H22 | H24 | 120.0° | 119.9° |
| C1 | C3 | H23 | H24 | 120.0° | 120.0° |
| C3 | C1 | C2 | H25 | 180.0° | 180.0° |
| C3 | C1 | C2 | H26 | 60.0° | 60.0° |
| C3 | C1 | C2 | H27 | 60.0° | 60.0° |
| C1 | C4 | C5 | H19 | 120.5° | 120.0° |
| C1 | C4 | C5 | H20 | 120.5° | 120.1° |
| C1 | C4 | C5 | C10 | 73.6° | 90.0° |
| C1 | C4 | C5 | C6 | 106.4° | 90.4° |
| C1 | C4 | H19 | H20 | 118.6° | 120.0° |
| C4 | C1 | C3 | H22 | 54.9° | 180.0° |
| C4 | C1 | C3 | H23 | 174.9° | 60.0° |
| C4 | C1 | C3 | H24 | 65.1° | 60.0° |
| C4 | C1 | C2 | H25 | 54.9° | 60.0° |
| C4 | C1 | C2 | H26 | 65.1° | 180.0° |
| C4 | C1 | C2 | H27 | 174.9° | 60.0° |
| C4 | C5 | C10 | C6 | 179.9° | 179.6° |
| C4 | C5 | C10 | C9 | 179.4° | 180.0° |
| C4 | C5 | C6 | C7 | 179.2° | 180.0° |
| C4 | C5 | C6 | H16 | 0.8° | 0.0° |
| C4 | C5 | C10 | H18 | 0.6° | 0.1° |
| C5 | C4 | H19 | H20 | 118.6° | 120.0° |
| C5 | C4 | C1 | H21 | 78.7° | 55.0° |
| C5 | C10 | C9 | H18 | 180.0° | 179.9° |
| C10 | C5 | C6 | C7 | 0.8° | 0.3° |
| C5 | C10 | C9 | C8 | 0.2° | 0.1° |
| C10 | C5 | C6 | H16 | 179.2° | 179.7° |
| C5 | C10 | C9 | H17 | 179.8° | 179.9° |
| C10 | C5 | C4 | H19 | 165.9° | 150.0° |
| C10 | C5 | C4 | H20 | 46.8° | 30.0° |
| C6 | C5 | C10 | C9 | 0.5° | 0.4° |
| C5 | C6 | C7 | H16 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.3° | 0.0° |
| C5 | C6 | C7 | H15 | 179.7° | 180.0° |
| C6 | C5 | C10 | H18 | 179.5° | 179.7° |
| C6 | C5 | C4 | H19 | 14.1° | 29.6° |
| C6 | C5 | C4 | H20 | 133.1° | 149.6° |
| C10 | C9 | C8 | H17 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.7° | 0.2° |
| C10 | C9 | C8 | C11 | 179.4° | 180.0° |
| C6 | C7 | C8 | C9 | 0.5° | 0.3° |
| C6 | C7 | C8 | H15 | 180.0° | 180.0° |
| C6 | C7 | C8 | C11 | 179.2° | 180.0° |
| C9 | C8 | C11 | C12 | 72.0° | 59.8° |
| C9 | C8 | C7 | C11 | 178.7° | 179.7° |
| C9 | C8 | C11 | C13 | 49.6° | 60.3° |
| C9 | C8 | C11 | H11 | 170.3° | 179.8° |
| C9 | C8 | C7 | H15 | 179.6° | 179.7° |
| C8 | C9 | C10 | H18 | 179.8° | 180.0° |
| C12 | C11 | C8 | C7 | 106.7° | 120.0° |
| C12 | C11 | C8 | C13 | 121.6° | 120.0° |
| C12 | C11 | C8 | H11 | 117.7° | 120.0° |
| C12 | C11 | C13 | H11 | 115.8° | 120.0° |
| C12 | C11 | C13 | O1 | 23.3° | 120.0° |
| C12 | C11 | C13 | N1 | 155.1° | 59.9° |
| C11 | C12 | H12 | H13 | 120.0° | 120.0° |
| C11 | C12 | H12 | H14 | 120.0° | 120.0° |
| C11 | C12 | H13 | H14 | 120.0° | 119.9° |
| C7 | C8 | C11 | C13 | 131.8° | 120.0° |
| C7 | C8 | C11 | H11 | 11.1° | 0.0° |
| C8 | C7 | C6 | H16 | 179.7° | 180.0° |
| C7 | C8 | C9 | H17 | 179.3° | 179.7° |
| C8 | C11 | C13 | H11 | 120.7° | 120.0° |
| C8 | C11 | C13 | O1 | 146.8° | 0.0° |
| C8 | C11 | C13 | N1 | 31.6° | 180.0° |
| C8 | C11 | C12 | H12 | 180.0° | 60.0° |
| C8 | C11 | C12 | H13 | 60.0° | 180.0° |
| C8 | C11 | C12 | H14 | 60.0° | 60.0° |
| C11 | C8 | C7 | H15 | 0.9° | 0.0° |
| C11 | C8 | C9 | H17 | 0.6° | 0.0° |
| C11 | C13 | O1 | N1 | 178.4° | 180.0° |
| C11 | C13 | N1 | C14 | 175.1° | 180.0° |
| C11 | C13 | N1 | H10 | 4.9° | 0.1° |
| C13 | C11 | C12 | H12 | 53.7° | 180.0° |
| C13 | C11 | C12 | H13 | 66.3° | 60.0° |
| C13 | C11 | C12 | H14 | 173.7° | 60.0° |
| O1 | C13 | N1 | C14 | 3.3° | 0.0° |
| O1 | C13 | N1 | H10 | 176.7° | 179.9° |
| O1 | C13 | C11 | H11 | 92.5° | 120.0° |
| C13 | N1 | C14 | H10 | 180.0° | 179.9° |
| C13 | N1 | C14 | C15 | 142.2° | 85.0° |
| C13 | N1 | C14 | C16 | 99.6° | 155.0° |
| C13 | N1 | C14 | H2 | 20.5° | 35.0° |
| N1 | C13 | C11 | H11 | 89.1° | 60.0° |
| N1 | C14 | C15 | O3 | 38.4° | 0.0° |
| N1 | C14 | C15 | O2 | 142.0° | 179.7° |
| N1 | C14 | C15 | C16 | 117.7° | 120.0° |
| N1 | C14 | C15 | H2 | 122.2° | 120.0° |
| N1 | C14 | C16 | H2 | 120.6° | 120.0° |
| N1 | C14 | C16 | C17 | 162.8° | 65.0° |
| N1 | C14 | C16 | H3 | 41.8° | 55.0° |
| N1 | C14 | C16 | H4 | 76.2° | 175.0° |
| O3 | C15 | O2 | C14 | 179.6° | 179.7° |
| O3 | C15 | C14 | C16 | 79.3° | 120.0° |
| O3 | C15 | O2 | H1 | 0.0° | 0.0° |
| O3 | C15 | C14 | H2 | 160.6° | 120.1° |
| O2 | C15 | C14 | C16 | 100.3° | 60.3° |
| O2 | C15 | C14 | H2 | 19.9° | 59.7° |
| C15 | C14 | C16 | H2 | 120.2° | 120.0° |
| C15 | C14 | C16 | C17 | 78.0° | 175.0° |
| C14 | C15 | O2 | H1 | 179.6° | 179.8° |
| C15 | C14 | C16 | H3 | 160.9° | 65.0° |
| C15 | C14 | C16 | H4 | 43.0° | 55.0° |
| C15 | C14 | N1 | H10 | 37.8° | 94.9° |
| C14 | C16 | C17 | H3 | 121.0° | 120.0° |
| C14 | C16 | C17 | H4 | 121.0° | 120.0° |
| C14 | C16 | C17 | C22 | 45.4° | 89.7° |
| C14 | C16 | C17 | C18 | 137.2° | 90.0° |
| C14 | C16 | H3 | H4 | 116.8° | 120.0° |
| C16 | C14 | N1 | H10 | 80.4° | 25.1° |
| C16 | C17 | C22 | C18 | 177.4° | 179.8° |
| C16 | C17 | C22 | C21 | 178.1° | 180.0° |
| C16 | C17 | C18 | C19 | 178.1° | 179.8° |
| C17 | C16 | C14 | H2 | 42.2° | 55.0° |
| C17 | C16 | H3 | H4 | 116.8° | 120.0° |
| C16 | C17 | C22 | H5 | 1.9° | 0.1° |
| C16 | C17 | C18 | H9 | 1.9° | 0.1° |
| C17 | C22 | C21 | H5 | 180.0° | 179.9° |
| C17 | C22 | C21 | C20 | 0.9° | 0.1° |
| C22 | C17 | C18 | C19 | 0.5° | 0.4° |
| C22 | C17 | C16 | H3 | 75.7° | 150.3° |
| C22 | C17 | C16 | H4 | 166.4° | 30.3° |
| C17 | C22 | C21 | H6 | 179.1° | 180.0° |
| C22 | C17 | C18 | H9 | 179.4° | 179.7° |
| C21 | C22 | C17 | C18 | 0.7° | 0.3° |
| C22 | C21 | C20 | H6 | 180.0° | 179.9° |
| C22 | C21 | C20 | C19 | 1.0° | 0.0° |
| C22 | C21 | C20 | H7 | 178.9° | 180.0° |
| C17 | C18 | C19 | H9 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.6° | 0.4° |
| C18 | C17 | C16 | H3 | 101.8° | 30.0° |
| C18 | C17 | C16 | H4 | 16.1° | 149.9° |
| C18 | C17 | C22 | H5 | 179.3° | 179.8° |
| C17 | C18 | C19 | H8 | 179.4° | 179.8° |
| C21 | C20 | C19 | C18 | 0.9° | 0.2° |
| C21 | C20 | C19 | H7 | 180.0° | 179.9° |
| C20 | C21 | C22 | H5 | 179.1° | 180.0° |
| C21 | C20 | C19 | H8 | 179.1° | 180.0° |
| C18 | C19 | C20 | H8 | 180.0° | 179.9° |
| C18 | C19 | C20 | H7 | 179.1° | 179.9° |
| C19 | C20 | C21 | H6 | 179.0° | 180.0° |
| C20 | C19 | C18 | H9 | 179.3° | 179.7° |
| H2 | C14 | C16 | H3 | 78.8° | 175.0° |
| H2 | C14 | C16 | H4 | 163.2° | 65.0° |
| H2 | C14 | N1 | H10 | 159.5° | 145.0° |
| H5 | C22 | C21 | H6 | 0.9° | 0.1° |
| H6 | C21 | C20 | H7 | 1.0° | 0.1° |
| H7 | C20 | C19 | H8 | 0.9° | 0.0° |
| H8 | C19 | C18 | H9 | 0.7° | 0.2° |
| H11 | C11 | C12 | H12 | 62.2° | 60.0° |
| H11 | C11 | C12 | H13 | 177.8° | 60.0° |
| H11 | C11 | C12 | H14 | 57.8° | 180.0° |
| H12 | C12 | H13 | H14 | 120.0° | 120.1° |
| H15 | C7 | C6 | H16 | 0.3° | 0.0° |
| H17 | C9 | C10 | H18 | 0.3° | 0.0° |
| H19 | C4 | C1 | H21 | 160.8° | 175.0° |
| H20 | C4 | C1 | H21 | 41.7° | 65.0° |
| H21 | C1 | C3 | H22 | 63.0° | 60.0° |
| H21 | C1 | C3 | H23 | 57.0° | 60.0° |
| H21 | C1 | C3 | H24 | 177.0° | 180.0° |
| H21 | C1 | C2 | H25 | 62.9° | 60.0° |
| H21 | C1 | C2 | H26 | 177.1° | 60.0° |
| H21 | C1 | C2 | H27 | 57.1° | 180.0° |
| H22 | C3 | H23 | H24 | 120.0° | 120.0° |
| H25 | C2 | H26 | H27 | 120.0° | 120.1° |
