BKE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.41Å | |
| N | C4 | sing | 1.40Å | 1.43Å | |
| N | C7 | sing | 1.37Å | 1.37Å | Aromatic |
| N | C10 | sing | 1.37Å | 1.39Å | Aromatic |
| O | C1 | sing | 1.36Å | 1.37Å | |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| N1 | C10 | sing | 1.34Å | 1.36Å | |
| N1 | C11 | doub | 1.30Å | 1.31Å | |
| O1 | C12 | doub | 1.22Å | 1.23Å | |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | C11 | sing | 1.36Å | 1.35Å | |
| N2 | C12 | sing | 1.35Å | 1.40Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.37Å | Aromatic |
| C8 | C9 | sing | 1.47Å | 1.45Å | Aromatic |
| C8 | C13 | sing | 1.48Å | 1.49Å | |
| C9 | C10 | doub | 1.40Å | 1.42Å | Aromatic |
| C9 | C12 | sing | 1.41Å | 1.45Å | |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C | H | sing | 1.09Å | 1.10Å | |
| C | HA | sing | 1.09Å | 1.10Å | |
| C | HB | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 118.0° | 117.0° |
| O | C | H | 109.5° | 109.5° |
| O | C | HA | 109.5° | 109.5° |
| O | C | HB | 109.5° | 109.5° |
| C4 | N | C7 | 123.6° | 124.8° |
| C4 | N | C10 | 127.7° | 124.8° |
| N | C4 | C3 | 120.4° | 120.1° |
| N | C4 | C5 | 120.2° | 120.0° |
| C7 | N | C10 | 108.7° | 110.4° |
| N | C7 | C8 | 110.9° | 109.4° |
| N | C7 | H7 | 124.6° | 125.3° |
| N | C10 | N1 | 125.9° | 133.5° |
| N | C10 | C9 | 107.2° | 107.4° |
| O | C1 | C2 | 119.9° | 120.0° |
| O | C1 | C6 | 119.4° | 120.0° |
| C2 | C1 | C6 | 120.7° | 120.0° |
| C1 | C2 | C3 | 119.3° | 120.0° |
| C1 | C2 | H2 | 120.4° | 120.0° |
| C1 | C6 | C5 | 119.9° | 120.0° |
| C1 | C6 | H6 | 120.1° | 120.0° |
| C10 | N1 | C11 | 113.8° | 121.3° |
| N1 | C10 | C9 | 126.9° | 119.0° |
| N1 | C11 | N2 | 125.0° | 122.4° |
| N1 | C11 | H11 | 117.5° | 118.8° |
| O1 | C12 | N2 | 120.5° | 120.9° |
| O1 | C12 | C9 | 126.3° | 121.0° |
| C2 | C3 | C4 | 120.4° | 120.0° |
| C3 | C2 | H2 | 120.4° | 120.0° |
| C2 | C3 | H3 | 119.8° | 120.0° |
| C11 | N2 | C12 | 124.5° | 120.2° |
| C11 | N2 | HN2 | 117.8° | 119.9° |
| N2 | C11 | H11 | 117.5° | 118.8° |
| N2 | C12 | C9 | 113.3° | 118.1° |
| C12 | N2 | HN2 | 117.8° | 119.9° |
| C3 | C4 | C5 | 119.5° | 120.0° |
| C4 | C3 | H3 | 119.8° | 120.0° |
| C4 | C5 | C6 | 120.3° | 120.0° |
| C4 | C5 | H5 | 119.9° | 120.0° |
| C6 | C5 | H5 | 119.8° | 120.0° |
| C5 | C6 | H6 | 120.1° | 120.1° |
| C7 | C8 | C9 | 106.3° | 106.4° |
| C7 | C8 | C13 | 123.3° | 126.8° |
| C8 | C7 | H7 | 124.5° | 125.3° |
| C9 | C8 | C13 | 130.4° | 126.8° |
| C8 | C9 | C10 | 107.0° | 106.3° |
| C8 | C9 | C12 | 136.5° | 134.7° |
| C8 | C13 | C14 | 120.2° | 120.2° |
| C8 | C13 | C18 | 120.8° | 120.2° |
| C10 | C9 | C12 | 116.6° | 119.0° |
| C14 | C13 | C18 | 118.8° | 119.7° |
| C13 | C14 | C15 | 120.2° | 119.9° |
| C13 | C14 | H14 | 119.9° | 120.0° |
| C13 | C18 | C17 | 120.7° | 119.9° |
| C13 | C18 | H18 | 119.6° | 120.0° |
| C14 | C15 | C16 | 120.5° | 120.1° |
| C15 | C14 | H14 | 119.9° | 120.0° |
| C14 | C15 | H15 | 119.8° | 120.0° |
| C15 | C16 | C17 | 119.7° | 120.3° |
| C16 | C15 | H15 | 119.8° | 119.9° |
| C15 | C16 | H16 | 120.1° | 119.9° |
| C16 | C17 | C18 | 120.1° | 120.1° |
| C17 | C16 | H16 | 120.2° | 119.8° |
| C16 | C17 | H17 | 119.9° | 119.9° |
| C18 | C17 | H17 | 119.9° | 120.0° |
| C17 | C18 | H18 | 119.6° | 120.1° |
| H | C | HA | 109.5° | 109.4° |
| H | C | HB | 109.4° | 109.5° |
| HA | C | HB | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 0.6° | 180.0° |
| C | O | C1 | C6 | 179.3° | 0.3° |
| O | C | H | HA | 120.0° | 120.0° |
| O | C | H | HB | 120.0° | 120.0° |
| O | C | HA | HB | 120.0° | 120.0° |
| C4 | N | C7 | C10 | 178.7° | 179.7° |
| C4 | N | C10 | N1 | 0.1° | 0.1° |
| N | C4 | C3 | C2 | 179.8° | 180.0° |
| N | C4 | C3 | C5 | 180.0° | 180.0° |
| N | C4 | C5 | C6 | 179.6° | 179.7° |
| C4 | N | C7 | C8 | 178.6° | 179.9° |
| C4 | N | C10 | C9 | 178.9° | 179.9° |
| N | C4 | C3 | H3 | 0.2° | 0.0° |
| N | C4 | C5 | H5 | 0.3° | 0.0° |
| C4 | N | C7 | H7 | 1.4° | 0.1° |
| C7 | N | C10 | N1 | 178.5° | 179.8° |
| C7 | N | C4 | C3 | 34.0° | 49.9° |
| C7 | N | C4 | C5 | 146.0° | 130.0° |
| N | C7 | C8 | H7 | 180.0° | 179.9° |
| N | C7 | C8 | C9 | 0.4° | 0.0° |
| N | C7 | C8 | C13 | 179.9° | 180.0° |
| C7 | N | C10 | C9 | 0.3° | 0.4° |
| N | C10 | N1 | C9 | 178.5° | 179.8° |
| N | C10 | N1 | C11 | 178.2° | 180.0° |
| C10 | N | C4 | C3 | 147.6° | 129.7° |
| C10 | N | C4 | C5 | 32.5° | 50.4° |
| C10 | N | C7 | C8 | 0.1° | 0.3° |
| N | C10 | C9 | C8 | 0.5° | 0.4° |
| N | C10 | C9 | C12 | 179.5° | 179.8° |
| C10 | N | C7 | H7 | 179.9° | 179.8° |
| O | C1 | C2 | C6 | 179.9° | 179.7° |
| O | C1 | C2 | C3 | 179.9° | 180.0° |
| O | C1 | C6 | C5 | 179.7° | 179.7° |
| C1 | O | C | H | 180.0° | 60.0° |
| C1 | O | C | HA | 60.0° | 60.0° |
| C1 | O | C | HB | 60.0° | 180.0° |
| O | C1 | C2 | H2 | 0.1° | 0.1° |
| O | C1 | C6 | H6 | 0.2° | 0.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C1 | C6 | C5 | 0.4° | 0.6° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C1 | C6 | H6 | 179.7° | 179.7° |
| C6 | C1 | C2 | C3 | 0.2° | 0.3° |
| C1 | C6 | C5 | C4 | 0.4° | 0.6° |
| C1 | C6 | C5 | H6 | 180.0° | 179.7° |
| C6 | C1 | C2 | H2 | 179.8° | 179.8° |
| C1 | C6 | C5 | H5 | 179.6° | 179.7° |
| C10 | N1 | C11 | N2 | 1.0° | 0.7° |
| N1 | C10 | C9 | C8 | 178.3° | 179.8° |
| N1 | C10 | C9 | C12 | 0.7° | 0.0° |
| C10 | N1 | C11 | H11 | 179.0° | 180.0° |
| N1 | C11 | N2 | H11 | 180.0° | 179.4° |
| N1 | C11 | N2 | C12 | 0.6° | 1.0° |
| C11 | N1 | C10 | C9 | 0.3° | 0.1° |
| N1 | C11 | N2 | HN2 | 179.4° | 180.0° |
| O1 | C12 | N2 | C11 | 179.0° | 179.3° |
| O1 | C12 | N2 | C9 | 179.5° | 180.0° |
| O1 | C12 | C9 | C8 | 3.0° | 0.0° |
| O1 | C12 | C9 | C10 | 178.4° | 179.8° |
| O1 | C12 | N2 | HN2 | 1.0° | 0.3° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C11 | N2 | C12 | HN2 | 180.0° | 179.0° |
| C11 | N2 | C12 | C9 | 0.5° | 0.8° |
| N2 | C12 | C9 | C8 | 177.6° | 180.0° |
| N2 | C12 | C9 | C10 | 1.0° | 0.3° |
| C12 | N2 | C11 | H11 | 179.4° | 179.6° |
| C3 | C4 | C5 | C6 | 0.3° | 0.3° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C3 | C4 | C5 | H5 | 179.7° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.7° |
| C5 | C4 | C3 | H3 | 179.8° | 180.0° |
| C4 | C5 | C6 | H6 | 179.6° | 179.7° |
| C7 | C8 | C9 | C13 | 179.7° | 180.0° |
| C7 | C8 | C9 | C10 | 0.5° | 0.2° |
| C7 | C8 | C9 | C12 | 179.2° | 180.0° |
| C7 | C8 | C13 | C14 | 139.0° | 50.0° |
| C7 | C8 | C13 | C18 | 36.2° | 129.8° |
| C8 | C9 | C10 | C12 | 179.0° | 179.8° |
| C9 | C8 | C13 | C14 | 41.4° | 130.0° |
| C9 | C8 | C13 | C18 | 143.4° | 50.3° |
| C9 | C8 | C7 | H7 | 179.6° | 180.0° |
| C13 | C8 | C9 | C10 | 179.8° | 179.8° |
| C13 | C8 | C9 | C12 | 1.1° | 0.0° |
| C8 | C13 | C14 | C18 | 175.3° | 179.7° |
| C8 | C13 | C14 | C15 | 174.4° | 180.0° |
| C8 | C13 | C18 | C17 | 174.7° | 179.7° |
| C13 | C8 | C7 | H7 | 0.1° | 0.0° |
| C8 | C13 | C14 | H14 | 5.6° | 0.0° |
| C8 | C13 | C18 | H18 | 5.3° | 0.0° |
| C9 | C12 | N2 | HN2 | 179.5° | 179.8° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.7° | 0.0° |
| C14 | C13 | C18 | C17 | 0.6° | 0.6° |
| C13 | C14 | C15 | H15 | 179.3° | 179.9° |
| C14 | C13 | C18 | H18 | 179.4° | 179.7° |
| C18 | C13 | C14 | C15 | 0.9° | 0.3° |
| C13 | C18 | C17 | C16 | 0.0° | 0.6° |
| C13 | C18 | C17 | H18 | 180.0° | 179.7° |
| C18 | C13 | C14 | H14 | 179.1° | 179.7° |
| C13 | C18 | C17 | H17 | 180.0° | 179.7° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.1° | 0.1° |
| C14 | C15 | C16 | H16 | 179.9° | 179.9° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.3° | 0.3° |
| C16 | C15 | C14 | H14 | 179.3° | 180.0° |
| C15 | C16 | C17 | H17 | 179.7° | 179.9° |
| C16 | C17 | C18 | H17 | 180.0° | 179.7° |
| C17 | C16 | C15 | H15 | 179.9° | 180.0° |
| C16 | C17 | C18 | H18 | 180.0° | 179.7° |
| C18 | C17 | C16 | H16 | 179.7° | 179.8° |
| H | C | HA | HB | 120.0° | 120.0° |
| H2 | C2 | C3 | H3 | 0.1° | 0.0° |
| HN2 | N2 | C11 | H11 | 0.6° | 0.6° |
| H5 | C5 | C6 | H6 | 0.4° | 0.0° |
| H14 | C14 | C15 | H15 | 0.7° | 0.1° |
| H15 | C15 | C16 | H16 | 0.1° | 0.2° |
| H16 | C16 | C17 | H17 | 0.3° | 0.1° |
| H17 | C17 | C18 | H18 | 0.0° | 0.0° |
