BCK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | O13 | sing | 1.43Å | 1.44Å | |
| C12 | C3 | sing | 1.51Å | 1.52Å | |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | N5 | doub | 1.31Å | 1.37Å | Aromatic |
| C3 | C2 | doub | 1.37Å | 1.50Å | Aromatic |
| N5 | N1 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | N1 | sing | 1.36Å | 1.35Å | Aromatic |
| C2 | C6 | sing | 1.48Å | 1.52Å | |
| C7 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C14 | sing | 1.46Å | 1.51Å | |
| C6 | C11 | sing | 1.39Å | 1.42Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| O13 | H1 | sing | 0.97Å | 0.95Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C7 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O13 | C12 | C3 | 103.0° | 109.5° |
| C12 | O13 | H1 | 109.5° | 114.0° |
| O13 | C12 | H2 | 111.1° | 109.5° |
| O13 | C12 | H3 | 111.1° | 109.5° |
| C12 | C3 | C4 | 124.9° | 126.0° |
| C12 | C3 | C2 | 127.3° | 126.1° |
| C3 | C12 | H2 | 111.0° | 109.5° |
| C3 | C12 | H3 | 111.0° | 109.4° |
| C3 | C4 | N5 | 107.7° | 108.6° |
| C4 | C3 | C2 | 107.8° | 107.9° |
| C3 | C4 | H4 | 126.2° | 125.7° |
| C4 | N5 | N1 | 108.8° | 108.5° |
| N5 | C4 | H4 | 126.1° | 125.7° |
| C3 | C2 | N1 | 104.4° | 107.3° |
| C3 | C2 | C6 | 128.9° | 126.3° |
| N5 | N1 | C2 | 111.3° | 107.7° |
| N5 | N1 | C14 | 116.7° | 126.2° |
| N1 | C2 | C6 | 126.6° | 126.3° |
| C2 | N1 | C14 | 131.9° | 126.1° |
| C2 | C6 | C7 | 121.5° | 120.1° |
| C2 | C6 | C11 | 119.3° | 120.2° |
| C6 | C7 | C8 | 120.9° | 119.8° |
| C7 | C6 | C11 | 119.2° | 119.7° |
| C6 | C7 | H12 | 119.5° | 120.1° |
| C7 | C8 | C9 | 120.9° | 120.2° |
| C7 | C8 | H11 | 119.6° | 119.9° |
| C8 | C7 | H12 | 119.6° | 120.1° |
| N1 | C14 | H5 | 109.5° | 109.5° |
| N1 | C14 | H6 | 109.5° | 109.5° |
| N1 | C14 | H7 | 109.5° | 109.5° |
| C6 | C11 | C10 | 119.4° | 119.9° |
| C6 | C11 | H8 | 120.3° | 120.1° |
| C8 | C9 | C10 | 118.7° | 120.3° |
| C8 | C9 | H10 | 120.7° | 119.8° |
| C9 | C8 | H11 | 119.5° | 119.9° |
| C11 | C10 | C9 | 120.9° | 120.1° |
| C10 | C11 | H8 | 120.3° | 120.0° |
| C11 | C10 | H9 | 119.6° | 120.0° |
| C9 | C10 | H9 | 119.6° | 119.9° |
| C10 | C9 | H10 | 120.6° | 119.9° |
| H2 | C12 | H3 | 109.5° | 109.5° |
| H5 | C14 | H6 | 109.5° | 109.5° |
| H5 | C14 | H7 | 109.5° | 109.4° |
| H6 | C14 | H7 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | C12 | C3 | H2 | 119.0° | 120.1° |
| O13 | C12 | C3 | H3 | 119.0° | 120.0° |
| O13 | C12 | C3 | C4 | 116.6° | 0.4° |
| O13 | C12 | C3 | C2 | 62.9° | 180.0° |
| O13 | C12 | H2 | H3 | 123.0° | 120.0° |
| C12 | C3 | C4 | C2 | 179.6° | 179.7° |
| C12 | C3 | C4 | N5 | 178.6° | 180.0° |
| C12 | C3 | C2 | N1 | 180.0° | 179.9° |
| C12 | C3 | C2 | C6 | 2.5° | 0.0° |
| C3 | C12 | O13 | H1 | 180.0° | 180.0° |
| C3 | C12 | H2 | H3 | 122.9° | 119.9° |
| C12 | C3 | C4 | H4 | 1.4° | 0.0° |
| C3 | C4 | N5 | H4 | 180.0° | 180.0° |
| C3 | C4 | N5 | N1 | 2.1° | 0.0° |
| C4 | C3 | C2 | N1 | 0.4° | 0.4° |
| C4 | C3 | C2 | C6 | 177.1° | 179.7° |
| C4 | C3 | C12 | H2 | 124.4° | 119.7° |
| C4 | C3 | C12 | H3 | 2.3° | 120.3° |
| N5 | C4 | C3 | C2 | 1.1° | 0.3° |
| C4 | N5 | N1 | C2 | 2.4° | 0.3° |
| C4 | N5 | N1 | C14 | 179.1° | 180.0° |
| C3 | C2 | N1 | N5 | 1.7° | 0.4° |
| C3 | C2 | N1 | C6 | 177.6° | 179.9° |
| C3 | C2 | C6 | C7 | 54.3° | 45.3° |
| C3 | C2 | N1 | C14 | 177.7° | 179.9° |
| C3 | C2 | C6 | C11 | 124.4° | 135.0° |
| C2 | C3 | C12 | H2 | 56.0° | 60.0° |
| C2 | C3 | C12 | H3 | 178.1° | 60.0° |
| C2 | C3 | C4 | H4 | 178.9° | 179.7° |
| N5 | N1 | C2 | C14 | 176.0° | 179.7° |
| N5 | N1 | C2 | C6 | 175.9° | 179.7° |
| N1 | N5 | C4 | H4 | 177.9° | 180.0° |
| N5 | N1 | C14 | H5 | 0.0° | 89.9° |
| N5 | N1 | C14 | H6 | 120.0° | 150.0° |
| N5 | N1 | C14 | H7 | 120.0° | 30.1° |
| N1 | C2 | C6 | C7 | 128.8° | 134.9° |
| N1 | C2 | C6 | C11 | 52.6° | 44.8° |
| C2 | N1 | C14 | H5 | 175.8° | 89.7° |
| C2 | N1 | C14 | H6 | 55.8° | 30.4° |
| C2 | N1 | C14 | H7 | 64.2° | 150.3° |
| C2 | C6 | C7 | C11 | 178.6° | 179.7° |
| C2 | C6 | C7 | C8 | 177.7° | 179.7° |
| C6 | C2 | N1 | C14 | 0.1° | 0.0° |
| C2 | C6 | C11 | C10 | 177.6° | 180.0° |
| C2 | C6 | C11 | H8 | 2.4° | 0.0° |
| C2 | C6 | C7 | H12 | 2.3° | 0.0° |
| C6 | C7 | C8 | H12 | 180.0° | 179.7° |
| C6 | C7 | C8 | C9 | 0.3° | 0.6° |
| C7 | C6 | C11 | C10 | 1.1° | 0.4° |
| C7 | C6 | C11 | H8 | 179.0° | 179.7° |
| C6 | C7 | C8 | H11 | 179.7° | 179.7° |
| C8 | C7 | C6 | C11 | 1.0° | 0.6° |
| C7 | C8 | C9 | H11 | 180.0° | 179.7° |
| C7 | C8 | C9 | C10 | 0.3° | 0.3° |
| C7 | C8 | C9 | H10 | 179.7° | 179.7° |
| N1 | C14 | H5 | H6 | 120.0° | 120.1° |
| N1 | C14 | H5 | H7 | 120.0° | 120.0° |
| N1 | C14 | H6 | H7 | 120.0° | 120.0° |
| C6 | C11 | C10 | H8 | 180.0° | 179.9° |
| C6 | C11 | C10 | C9 | 0.5° | 0.1° |
| C6 | C11 | C10 | H9 | 179.5° | 180.0° |
| C11 | C6 | C7 | H12 | 179.0° | 179.7° |
| C8 | C9 | C10 | C11 | 0.2° | 0.0° |
| C8 | C9 | C10 | H10 | 180.0° | 180.0° |
| C8 | C9 | C10 | H9 | 179.8° | 180.0° |
| C9 | C8 | C7 | H12 | 179.7° | 179.7° |
| C11 | C10 | C9 | H9 | 180.0° | 180.0° |
| C11 | C10 | C9 | H10 | 179.8° | 180.0° |
| C9 | C10 | C11 | H8 | 179.5° | 180.0° |
| C10 | C9 | C8 | H11 | 179.7° | 180.0° |
| H1 | O13 | C12 | H2 | 61.0° | 60.0° |
| H1 | O13 | C12 | H3 | 61.1° | 60.0° |
| H5 | C14 | H6 | H7 | 120.0° | 119.9° |
| H8 | C11 | C10 | H9 | 0.4° | 0.0° |
| H9 | C10 | C9 | H10 | 0.2° | 0.0° |
| H10 | C9 | C8 | H11 | 0.3° | 0.0° |
| H11 | C8 | C7 | H12 | 0.3° | 0.0° |
