BKW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C31 | C32 | doub | 1.38Å | 1.40Å | Aromatic |
| C31 | C30 | sing | 1.38Å | 1.36Å | Aromatic |
| C32 | C33 | sing | 1.38Å | 1.36Å | Aromatic |
| C30 | C29 | doub | 1.38Å | 1.36Å | Aromatic |
| C33 | C28 | doub | 1.38Å | 1.41Å | Aromatic |
| C29 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C29 | C34 | sing | 1.51Å | 1.54Å | |
| C28 | S1 | sing | 1.76Å | 1.62Å | |
| OS2 | S1 | doub | 1.42Å | 1.42Å | |
| OP2 | CZ | doub | 1.21Å | 1.26Å | |
| C34 | CZ | sing | 1.51Å | 1.51Å | |
| S1 | OS1 | doub | 1.42Å | 1.45Å | |
| S1 | C1 | sing | 1.76Å | 1.58Å | |
| CZ | OP3 | sing | 1.34Å | 1.26Å | |
| C2 | C1 | doub | 1.38Å | 1.33Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.36Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.35Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.46Å | |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | O13 | sing | 1.36Å | 1.37Å | |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| O13 | C14 | sing | 1.43Å | 1.44Å | |
| OP3 | H1 | sing | 0.97Å | 0.95Å | |
| C34 | H2 | sing | 1.09Å | 1.10Å | |
| C34 | H3 | sing | 1.09Å | 1.10Å | |
| C30 | H4 | sing | 1.08Å | 1.08Å | |
| C31 | H5 | sing | 1.08Å | 1.08Å | |
| C32 | H6 | sing | 1.08Å | 1.08Å | |
| C33 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.08Å | 1.08Å | |
| C8 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C32 | C31 | C30 | 119.5° | 120.0° |
| C31 | C32 | C33 | 122.7° | 120.0° |
| C32 | C31 | H5 | 120.3° | 120.0° |
| C31 | C32 | H6 | 118.7° | 120.0° |
| C31 | C30 | C29 | 119.4° | 120.0° |
| C31 | C30 | H4 | 120.3° | 120.0° |
| C30 | C31 | H5 | 120.2° | 120.0° |
| C32 | C33 | C28 | 116.4° | 120.0° |
| C33 | C32 | H6 | 118.6° | 120.0° |
| C32 | C33 | H7 | 121.8° | 120.1° |
| C30 | C29 | C28 | 120.9° | 120.0° |
| C30 | C29 | C34 | 115.0° | 120.0° |
| C29 | C30 | H4 | 120.3° | 120.0° |
| C33 | C28 | C29 | 121.1° | 120.0° |
| C33 | C28 | S1 | 113.7° | 120.0° |
| C28 | C33 | H7 | 121.8° | 120.0° |
| C28 | C29 | C34 | 123.9° | 120.0° |
| C29 | C28 | S1 | 125.1° | 120.0° |
| C29 | C34 | CZ | 109.4° | 109.5° |
| C29 | C34 | H2 | 109.5° | 109.5° |
| C29 | C34 | H3 | 109.5° | 109.5° |
| C28 | S1 | OS2 | 108.9° | 106.4° |
| C28 | S1 | OS1 | 110.2° | 106.4° |
| C28 | S1 | C1 | 109.7° | 107.2° |
| OS2 | S1 | OS1 | 110.1° | 123.2° |
| OS2 | S1 | C1 | 104.4° | 106.4° |
| OP2 | CZ | C34 | 118.6° | 120.0° |
| OP2 | CZ | OP3 | 121.8° | 120.0° |
| C34 | CZ | OP3 | 119.5° | 120.1° |
| CZ | C34 | H2 | 109.5° | 109.5° |
| CZ | C34 | H3 | 109.5° | 109.5° |
| OS1 | S1 | C1 | 113.3° | 106.4° |
| S1 | C1 | C2 | 115.8° | 119.9° |
| S1 | C1 | C6 | 123.7° | 119.8° |
| CZ | OP3 | H1 | 109.5° | 117.0° |
| C1 | C2 | C3 | 119.4° | 120.1° |
| C2 | C1 | C6 | 120.3° | 120.3° |
| C1 | C2 | H11 | 120.3° | 119.9° |
| C2 | C3 | C4 | 119.9° | 119.8° |
| C2 | C3 | H10 | 120.1° | 120.0° |
| C3 | C2 | H11 | 120.3° | 119.9° |
| C1 | C6 | C5 | 122.6° | 120.1° |
| C1 | C6 | H8 | 118.7° | 119.9° |
| C3 | C4 | C5 | 118.1° | 119.8° |
| C3 | C4 | C7 | 117.9° | 120.1° |
| C4 | C3 | H10 | 120.0° | 120.1° |
| C6 | C5 | C4 | 119.7° | 119.9° |
| C5 | C6 | H8 | 118.7° | 120.0° |
| C6 | C5 | H9 | 120.2° | 120.1° |
| C5 | C4 | C7 | 124.0° | 120.1° |
| C4 | C5 | H9 | 120.2° | 120.1° |
| C4 | C7 | C8 | 118.9° | 120.1° |
| C4 | C7 | C12 | 122.1° | 120.1° |
| C9 | C8 | C7 | 122.5° | 120.0° |
| C8 | C9 | C10 | 119.0° | 120.1° |
| C8 | C9 | H17 | 120.5° | 120.0° |
| C9 | C8 | H18 | 118.7° | 120.0° |
| C8 | C7 | C12 | 118.8° | 119.9° |
| C7 | C8 | H18 | 118.7° | 120.0° |
| C9 | C10 | O13 | 118.3° | 119.9° |
| C9 | C10 | C11 | 120.0° | 120.1° |
| C10 | C9 | H17 | 120.5° | 120.0° |
| C7 | C12 | C11 | 118.9° | 119.9° |
| C7 | C12 | H12 | 120.6° | 120.1° |
| O13 | C10 | C11 | 121.5° | 120.0° |
| C10 | O13 | C14 | 123.6° | 117.0° |
| C10 | C11 | C12 | 120.7° | 120.1° |
| C10 | C11 | H13 | 119.7° | 120.0° |
| C11 | C12 | H12 | 120.5° | 120.0° |
| C12 | C11 | H13 | 119.6° | 120.0° |
| O13 | C14 | H14 | 109.5° | 109.4° |
| O13 | C14 | H15 | 109.5° | 109.5° |
| O13 | C14 | H16 | 109.5° | 109.5° |
| H2 | C34 | H3 | 109.4° | 109.5° |
| H14 | C14 | H15 | 109.5° | 109.5° |
| H14 | C14 | H16 | 109.5° | 109.4° |
| H15 | C14 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C32 | C31 | C30 | H5 | 180.0° | 180.0° |
| C31 | C32 | C33 | H6 | 180.0° | 180.0° |
| C32 | C31 | C30 | C29 | 1.1° | 0.1° |
| C31 | C32 | C33 | C28 | 0.6° | 0.1° |
| C32 | C31 | C30 | H4 | 178.9° | 180.0° |
| C31 | C32 | C33 | H7 | 179.4° | 180.0° |
| C30 | C31 | C32 | C33 | 1.6° | 0.0° |
| C31 | C30 | C29 | H4 | 180.0° | 179.9° |
| C31 | C30 | C29 | C28 | 0.4° | 0.1° |
| C31 | C30 | C29 | C34 | 176.1° | 179.8° |
| C30 | C31 | C32 | H6 | 178.4° | 180.0° |
| C32 | C33 | C28 | H7 | 180.0° | 179.9° |
| C32 | C33 | C28 | C29 | 0.9° | 0.1° |
| C32 | C33 | C28 | S1 | 179.4° | 179.8° |
| C33 | C32 | C31 | H5 | 178.4° | 180.0° |
| C30 | C29 | C28 | C33 | 1.4° | 0.0° |
| C30 | C29 | C28 | C34 | 175.4° | 179.7° |
| C30 | C29 | C28 | S1 | 178.8° | 179.7° |
| C30 | C29 | C34 | CZ | 75.8° | 99.8° |
| C30 | C29 | C34 | H2 | 44.2° | 140.2° |
| C30 | C29 | C34 | H3 | 164.2° | 20.2° |
| C29 | C30 | C31 | H5 | 178.9° | 180.0° |
| C33 | C28 | C29 | S1 | 179.8° | 179.7° |
| C33 | C28 | C29 | C34 | 176.8° | 179.7° |
| C33 | C28 | S1 | OS2 | 11.1° | 170.7° |
| C33 | C28 | S1 | OS1 | 132.0° | 37.8° |
| C33 | C28 | S1 | C1 | 102.6° | 75.8° |
| C28 | C33 | C32 | H6 | 179.4° | 180.0° |
| C29 | C28 | S1 | OS2 | 168.7° | 9.0° |
| C28 | C29 | C34 | CZ | 99.8° | 79.9° |
| C29 | C28 | S1 | OS1 | 47.8° | 141.9° |
| C29 | C28 | S1 | C1 | 77.6° | 104.5° |
| C28 | C29 | C34 | H2 | 140.2° | 40.1° |
| C28 | C29 | C34 | H3 | 20.2° | 160.1° |
| C28 | C29 | C30 | H4 | 179.6° | 180.0° |
| C29 | C28 | C33 | H7 | 179.1° | 180.0° |
| C34 | C29 | C28 | S1 | 3.5° | 0.0° |
| C29 | C34 | CZ | OP2 | 4.4° | 0.0° |
| C29 | C34 | CZ | H2 | 120.0° | 120.0° |
| C29 | C34 | CZ | H3 | 120.0° | 120.0° |
| C29 | C34 | CZ | OP3 | 179.8° | 180.0° |
| C29 | C34 | H2 | H3 | 120.0° | 120.0° |
| C34 | C29 | C30 | H4 | 3.9° | 0.3° |
| C28 | S1 | OS2 | OS1 | 120.9° | 123.0° |
| C28 | S1 | OS2 | C1 | 117.2° | 114.1° |
| C28 | S1 | OS1 | C1 | 123.4° | 114.1° |
| C28 | S1 | C1 | C2 | 71.0° | 85.3° |
| C28 | S1 | C1 | C6 | 113.2° | 95.0° |
| S1 | C28 | C33 | H7 | 0.6° | 0.3° |
| OS2 | S1 | OS1 | C1 | 116.5° | 122.9° |
| OS2 | S1 | C1 | C2 | 45.6° | 28.3° |
| OS2 | S1 | C1 | C6 | 130.2° | 151.5° |
| OP2 | CZ | C34 | OP3 | 175.8° | 180.0° |
| OP2 | CZ | OP3 | H1 | 0.0° | 0.0° |
| OP2 | CZ | C34 | H2 | 124.4° | 120.0° |
| OP2 | CZ | C34 | H3 | 115.6° | 120.0° |
| C34 | CZ | OP3 | H1 | 175.7° | 180.0° |
| CZ | C34 | H2 | H3 | 120.0° | 120.0° |
| OS1 | S1 | C1 | C2 | 165.4° | 161.2° |
| OS1 | S1 | C1 | C6 | 10.4° | 18.6° |
| S1 | C1 | C2 | C6 | 175.9° | 179.7° |
| S1 | C1 | C2 | C3 | 177.0° | 179.7° |
| S1 | C1 | C6 | C5 | 174.9° | 180.0° |
| S1 | C1 | C6 | H8 | 5.1° | 0.0° |
| S1 | C1 | C2 | H11 | 3.0° | 0.0° |
| OP3 | CZ | C34 | H2 | 59.8° | 60.0° |
| OP3 | CZ | C34 | H3 | 60.2° | 60.0° |
| C1 | C2 | C3 | H11 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 1.3° | 0.5° |
| C2 | C1 | C6 | C5 | 0.7° | 0.3° |
| C2 | C1 | C6 | H8 | 179.3° | 179.7° |
| C1 | C2 | C3 | H10 | 178.8° | 179.7° |
| C3 | C2 | C1 | C6 | 1.1° | 0.5° |
| C2 | C3 | C4 | H10 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 0.3° | 0.2° |
| C2 | C3 | C4 | C7 | 177.6° | 179.8° |
| C1 | C6 | C5 | H8 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 2.3° | 0.0° |
| C1 | C6 | C5 | H9 | 177.7° | 180.0° |
| C6 | C1 | C2 | H11 | 178.9° | 179.8° |
| C3 | C4 | C5 | C6 | 2.0° | 0.0° |
| C3 | C4 | C5 | C7 | 177.1° | 180.0° |
| C3 | C4 | C7 | C8 | 32.5° | 179.7° |
| C3 | C4 | C7 | C12 | 143.1° | 0.1° |
| C3 | C4 | C5 | H9 | 177.9° | 180.0° |
| C4 | C3 | C2 | H11 | 178.7° | 179.8° |
| C6 | C5 | C4 | H9 | 180.0° | 180.0° |
| C6 | C5 | C4 | C7 | 179.2° | 180.0° |
| C5 | C4 | C7 | C8 | 150.4° | 0.3° |
| C5 | C4 | C7 | C12 | 34.0° | 180.0° |
| C4 | C5 | C6 | H8 | 177.7° | 180.0° |
| C5 | C4 | C3 | H10 | 179.7° | 180.0° |
| C4 | C7 | C8 | C9 | 176.6° | 179.7° |
| C4 | C7 | C8 | C12 | 175.8° | 179.6° |
| C4 | C7 | C12 | C11 | 175.8° | 180.0° |
| C7 | C4 | C5 | H9 | 0.8° | 0.0° |
| C7 | C4 | C3 | H10 | 2.4° | 0.0° |
| C4 | C7 | C12 | H12 | 4.2° | 0.1° |
| C4 | C7 | C8 | H18 | 3.4° | 0.4° |
| C9 | C8 | C7 | H18 | 180.0° | 179.4° |
| C8 | C9 | C10 | H17 | 180.0° | 179.7° |
| C9 | C8 | C7 | C12 | 0.8° | 0.6° |
| C8 | C9 | C10 | O13 | 176.4° | 179.7° |
| C8 | C9 | C10 | C11 | 0.7° | 0.3° |
| C7 | C8 | C9 | C10 | 0.4° | 0.6° |
| C8 | C7 | C12 | C11 | 0.2° | 0.4° |
| C8 | C7 | C12 | H12 | 179.8° | 179.7° |
| C7 | C8 | C9 | H17 | 179.6° | 179.7° |
| C9 | C10 | O13 | C11 | 177.0° | 180.0° |
| C9 | C10 | C11 | C12 | 1.3° | 0.0° |
| C9 | C10 | O13 | C14 | 118.7° | 0.1° |
| C9 | C10 | C11 | H13 | 178.7° | 180.0° |
| C10 | C9 | C8 | H18 | 179.6° | 180.0° |
| C7 | C12 | C11 | C10 | 0.8° | 0.0° |
| C7 | C12 | C11 | H12 | 180.0° | 179.9° |
| C7 | C12 | C11 | H13 | 179.1° | 180.0° |
| C12 | C7 | C8 | H18 | 179.2° | 180.0° |
| O13 | C10 | C11 | C12 | 175.7° | 180.0° |
| O13 | C10 | C11 | H13 | 4.3° | 0.0° |
| C10 | O13 | C14 | H14 | 180.0° | 60.0° |
| C10 | O13 | C14 | H15 | 60.0° | 59.9° |
| C10 | O13 | C14 | H16 | 60.0° | 180.0° |
| O13 | C10 | C9 | H17 | 3.6° | 0.0° |
| C10 | C11 | C12 | H13 | 180.0° | 180.0° |
| C11 | C10 | O13 | C14 | 64.2° | 180.0° |
| C10 | C11 | C12 | H12 | 179.1° | 180.0° |
| C11 | C10 | C9 | H17 | 179.3° | 180.0° |
| O13 | C14 | H14 | H15 | 120.0° | 120.0° |
| O13 | C14 | H14 | H16 | 120.0° | 120.0° |
| O13 | C14 | H15 | H16 | 120.0° | 120.1° |
| H4 | C30 | C31 | H5 | 1.1° | 0.0° |
| H5 | C31 | C32 | H6 | 1.7° | 0.0° |
| H6 | C32 | C33 | H7 | 0.7° | 0.0° |
| H8 | C6 | C5 | H9 | 2.3° | 0.1° |
| H10 | C3 | C2 | H11 | 1.2° | 0.0° |
| H12 | C12 | C11 | H13 | 0.9° | 0.1° |
| H14 | C14 | H15 | H16 | 120.0° | 120.0° |
| H17 | C9 | C8 | H18 | 0.4° | 0.3° |
