A1KBF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C9 | doub | 1.31Å | 1.34Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.37Å | Aromatic |
| N2 | C8 | sing | 1.36Å | 1.31Å | Aromatic |
| C10 | C8 | doub | 1.38Å | 1.46Å | Aromatic |
| C10 | C11 | sing | 1.48Å | 1.48Å | |
| C12 | C11 | doub | 1.35Å | 1.38Å | Aromatic |
| C12 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C8 | N1 | sing | 1.39Å | 1.46Å | |
| C11 | C18 | sing | 1.47Å | 1.45Å | Aromatic |
| N4 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| O | C | doub | 1.22Å | 1.22Å | |
| N1 | C | sing | 1.35Å | 1.42Å | |
| N1 | C7 | sing | 1.36Å | 1.39Å | |
| C18 | C13 | doub | 1.41Å | 1.41Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.47Å | 1.46Å | |
| C7 | N | doub | 1.30Å | 1.28Å | |
| C17 | C16 | doub | 1.37Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.41Å | 1.40Å | Aromatic |
| N | C6 | sing | 1.36Å | 1.40Å | |
| C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | CL | sing | 1.74Å | 1.74Å | |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| N4 | H8 | sing | 0.97Å | 1.00Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C4 | H11 | sing | 1.08Å | 1.08Å | |
| C5 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | N3 | N2 | 114.4° | 108.9° |
| N3 | C9 | C10 | 107.0° | 108.4° |
| N3 | C9 | H7 | 126.5° | 125.8° |
| N3 | N2 | C8 | 103.9° | 108.1° |
| N3 | N2 | H9 | 128.1° | 125.9° |
| C9 | C10 | C8 | 103.3° | 107.3° |
| C9 | C10 | C11 | 124.5° | 126.3° |
| C10 | C9 | H7 | 126.5° | 125.7° |
| N2 | C8 | C10 | 111.5° | 107.2° |
| N2 | C8 | N1 | 119.3° | 126.4° |
| C8 | N2 | H9 | 128.0° | 125.9° |
| C8 | C10 | C11 | 132.0° | 126.3° |
| C10 | C8 | N1 | 129.2° | 126.4° |
| C10 | C11 | C12 | 125.1° | 126.6° |
| C10 | C11 | C18 | 128.5° | 126.6° |
| C11 | C12 | N4 | 110.1° | 109.7° |
| C12 | C11 | C18 | 106.2° | 106.8° |
| C11 | C12 | H1 | 125.0° | 125.2° |
| C12 | N4 | C13 | 109.3° | 110.1° |
| N4 | C12 | H1 | 125.0° | 125.1° |
| C12 | N4 | H8 | 125.4° | 125.0° |
| C8 | N1 | C | 120.0° | 119.7° |
| C8 | N1 | C7 | 119.0° | 119.7° |
| C11 | C18 | C13 | 106.6° | 106.0° |
| C11 | C18 | C17 | 135.0° | 133.9° |
| N4 | C13 | C18 | 107.8° | 107.4° |
| N4 | C13 | C14 | 130.5° | 133.3° |
| C13 | N4 | H8 | 125.3° | 124.9° |
| O | C | N1 | 120.0° | 121.3° |
| O | C | C1 | 125.6° | 121.3° |
| C | N1 | C7 | 121.0° | 120.6° |
| N1 | C | C1 | 114.4° | 117.4° |
| N1 | C7 | N | 125.6° | 123.3° |
| N1 | C7 | H6 | 117.2° | 118.3° |
| C13 | C18 | C17 | 118.4° | 120.0° |
| C18 | C13 | C14 | 121.7° | 119.3° |
| C18 | C17 | C16 | 120.0° | 119.8° |
| C18 | C17 | H5 | 120.0° | 120.1° |
| C13 | C14 | C15 | 118.6° | 119.8° |
| C13 | C14 | H2 | 120.7° | 120.1° |
| C | C1 | C2 | 120.1° | 121.9° |
| C | C1 | C6 | 119.5° | 118.1° |
| C7 | N | C6 | 117.3° | 121.6° |
| N | C7 | H6 | 117.2° | 118.3° |
| C17 | C16 | C15 | 120.7° | 120.5° |
| C17 | C16 | H4 | 119.6° | 119.7° |
| C16 | C17 | H5 | 120.0° | 120.1° |
| C14 | C15 | C16 | 120.7° | 120.7° |
| C15 | C14 | H2 | 120.7° | 120.1° |
| C14 | C15 | H3 | 119.6° | 119.7° |
| C2 | C1 | C6 | 120.4° | 120.1° |
| C1 | C2 | C3 | 118.8° | 119.5° |
| C1 | C2 | H10 | 120.6° | 120.3° |
| C1 | C6 | N | 122.2° | 119.0° |
| C1 | C6 | C5 | 119.2° | 119.4° |
| N | C6 | C5 | 118.5° | 121.6° |
| C16 | C15 | H3 | 119.7° | 119.7° |
| C15 | C16 | H4 | 119.7° | 119.8° |
| C2 | C3 | C4 | 121.7° | 120.5° |
| C2 | C3 | CL | 119.0° | 119.7° |
| C3 | C2 | H10 | 120.6° | 120.3° |
| C6 | C5 | C4 | 120.4° | 119.7° |
| C6 | C5 | H12 | 119.8° | 120.2° |
| C4 | C3 | CL | 119.3° | 119.8° |
| C3 | C4 | C5 | 119.4° | 120.8° |
| C3 | C4 | H11 | 120.3° | 119.5° |
| C5 | C4 | H11 | 120.3° | 119.6° |
| C4 | C5 | H12 | 119.8° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C9 | C10 | H7 | 180.0° | 179.9° |
| C9 | N3 | N2 | C8 | 0.3° | 0.2° |
| N3 | C9 | C10 | C8 | 0.2° | 0.2° |
| N3 | C9 | C10 | C11 | 175.9° | 179.9° |
| C9 | N3 | N2 | H9 | 179.7° | 179.8° |
| N2 | N3 | C9 | C10 | 0.3° | 0.0° |
| N3 | N2 | C8 | H9 | 180.0° | 180.0° |
| N3 | N2 | C8 | C10 | 0.2° | 0.3° |
| N3 | N2 | C8 | N1 | 178.3° | 180.0° |
| N2 | N3 | C9 | H7 | 179.7° | 179.8° |
| C9 | C10 | C8 | N2 | 0.0° | 0.3° |
| C9 | C10 | C8 | C11 | 175.7° | 180.0° |
| C9 | C10 | C11 | C12 | 25.9° | 66.0° |
| C9 | C10 | C8 | N1 | 178.3° | 180.0° |
| C9 | C10 | C11 | C18 | 161.1° | 114.0° |
| N2 | C8 | C10 | N1 | 178.3° | 179.7° |
| N2 | C8 | C10 | C11 | 175.7° | 179.7° |
| N2 | C8 | N1 | C | 54.6° | 95.2° |
| N2 | C8 | N1 | C7 | 123.1° | 84.8° |
| C8 | C10 | C11 | C12 | 149.0° | 114.0° |
| C8 | C10 | C11 | C18 | 24.0° | 66.0° |
| C10 | C8 | N1 | C | 127.2° | 84.5° |
| C10 | C8 | N1 | C7 | 55.0° | 95.5° |
| C8 | C10 | C9 | H7 | 179.9° | 180.0° |
| C10 | C8 | N2 | H9 | 179.8° | 179.7° |
| C10 | C11 | C12 | C18 | 174.3° | 180.0° |
| C10 | C11 | C12 | N4 | 172.6° | 180.0° |
| C11 | C10 | C8 | N1 | 2.6° | 0.0° |
| C10 | C11 | C18 | C13 | 171.8° | 180.0° |
| C10 | C11 | C18 | C17 | 8.1° | 0.1° |
| C10 | C11 | C12 | H1 | 7.4° | 0.2° |
| C11 | C10 | C9 | H7 | 4.0° | 0.0° |
| C11 | C12 | N4 | H1 | 180.0° | 179.8° |
| C11 | C12 | N4 | C13 | 0.5° | 0.0° |
| C12 | C11 | C18 | C13 | 2.3° | 0.0° |
| C12 | C11 | C18 | C17 | 177.9° | 179.9° |
| C11 | C12 | N4 | H8 | 179.5° | 180.0° |
| N4 | C12 | C11 | C18 | 1.7° | 0.0° |
| C12 | N4 | C13 | H8 | 180.0° | 180.0° |
| C12 | N4 | C13 | C18 | 1.0° | 0.0° |
| C12 | N4 | C13 | C14 | 178.8° | 180.0° |
| C8 | N1 | C | O | 2.0° | 0.3° |
| C8 | N1 | C | C7 | 177.7° | 180.0° |
| C8 | N1 | C | C1 | 177.7° | 179.5° |
| C8 | N1 | C7 | N | 177.5° | 180.0° |
| C8 | N1 | C7 | H6 | 2.5° | 0.3° |
| N1 | C8 | N2 | H9 | 1.7° | 0.0° |
| C11 | C18 | C13 | N4 | 2.0° | 0.0° |
| C11 | C18 | C13 | C17 | 179.9° | 179.9° |
| C11 | C18 | C13 | C14 | 177.8° | 180.0° |
| C11 | C18 | C17 | C16 | 178.3° | 180.0° |
| C18 | C11 | C12 | H1 | 178.3° | 179.8° |
| C11 | C18 | C17 | H5 | 1.7° | 0.0° |
| N4 | C13 | C18 | C14 | 179.8° | 180.0° |
| N4 | C13 | C18 | C17 | 178.1° | 179.9° |
| N4 | C13 | C14 | C15 | 179.2° | 180.0° |
| C13 | N4 | C12 | H1 | 179.5° | 179.8° |
| N4 | C13 | C14 | H2 | 0.8° | 0.0° |
| O | C | N1 | C1 | 179.8° | 179.3° |
| O | C | N1 | C7 | 179.7° | 179.7° |
| O | C | C1 | C2 | 1.0° | 0.0° |
| O | C | C1 | C6 | 179.7° | 180.0° |
| C | N1 | C7 | N | 0.2° | 0.0° |
| N1 | C | C1 | C2 | 179.3° | 179.3° |
| N1 | C | C1 | C6 | 0.0° | 0.7° |
| C | N1 | C7 | H6 | 179.8° | 179.7° |
| C7 | N1 | C | C1 | 0.0° | 0.5° |
| N1 | C7 | N | H6 | 180.0° | 179.7° |
| N1 | C7 | N | C6 | 0.4° | 0.3° |
| C13 | C18 | C17 | C16 | 1.6° | 0.1° |
| C18 | C13 | C14 | C15 | 1.0° | 0.0° |
| C18 | C13 | C14 | H2 | 179.0° | 180.0° |
| C13 | C18 | C17 | H5 | 178.4° | 179.9° |
| C18 | C13 | N4 | H8 | 179.0° | 180.0° |
| C17 | C18 | C13 | C14 | 2.0° | 0.1° |
| C18 | C17 | C16 | H5 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.1° | 0.0° |
| C18 | C17 | C16 | H4 | 179.9° | 180.0° |
| C13 | C14 | C15 | H2 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.5° | 0.1° |
| C13 | C14 | C15 | H3 | 179.5° | 180.0° |
| C14 | C13 | N4 | H8 | 1.2° | 0.0° |
| C | C1 | C2 | C6 | 179.3° | 180.0° |
| C | C1 | C6 | N | 0.2° | 0.5° |
| C | C1 | C2 | C3 | 179.0° | 180.0° |
| C | C1 | C6 | C5 | 179.2° | 179.5° |
| C | C1 | C2 | H10 | 1.1° | 0.1° |
| C7 | N | C6 | C1 | 0.4° | 0.0° |
| C7 | N | C6 | C5 | 179.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.9° | 0.1° |
| C17 | C16 | C15 | H4 | 180.0° | 180.0° |
| C17 | C16 | C15 | H3 | 179.1° | 180.0° |
| C14 | C15 | C16 | H3 | 180.0° | 179.9° |
| C14 | C15 | C16 | H4 | 179.1° | 179.9° |
| C2 | C1 | C6 | N | 179.5° | 179.5° |
| C1 | C2 | C3 | H10 | 180.0° | 179.9° |
| C2 | C1 | C6 | C5 | 0.1° | 0.5° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C1 | C2 | C3 | CL | 178.1° | 180.0° |
| C1 | C6 | N | C5 | 179.4° | 180.0° |
| C6 | C1 | C2 | C3 | 0.3° | 0.0° |
| C1 | C6 | C5 | C4 | 0.1° | 1.0° |
| C6 | C1 | C2 | H10 | 179.7° | 179.9° |
| C1 | C6 | C5 | H12 | 180.0° | 180.0° |
| N | C6 | C5 | C4 | 179.5° | 179.1° |
| C6 | N | C7 | H6 | 179.5° | 180.0° |
| N | C6 | C5 | H12 | 0.5° | 0.0° |
| C16 | C15 | C14 | H2 | 179.5° | 179.9° |
| C15 | C16 | C17 | H5 | 179.9° | 180.0° |
| C2 | C3 | C4 | CL | 178.5° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.5° |
| C2 | C3 | C4 | H11 | 179.6° | 179.9° |
| C6 | C5 | C4 | C3 | 0.2° | 1.0° |
| C6 | C5 | C4 | H12 | 180.0° | 179.1° |
| C6 | C5 | C4 | H11 | 179.8° | 179.6° |
| C3 | C4 | C5 | H11 | 180.0° | 179.5° |
| C4 | C3 | C2 | H10 | 179.5° | 179.9° |
| C3 | C4 | C5 | H12 | 179.8° | 180.0° |
| CL | C3 | C4 | C5 | 178.1° | 179.5° |
| CL | C3 | C2 | H10 | 2.0° | 0.1° |
| CL | C3 | C4 | H11 | 1.9° | 0.1° |
| H1 | C12 | N4 | H8 | 0.5° | 0.2° |
| H2 | C14 | C15 | H3 | 0.5° | 0.0° |
| H3 | C15 | C16 | H4 | 0.9° | 0.0° |
| H4 | C16 | C17 | H5 | 0.1° | 0.0° |
| H11 | C4 | C5 | H12 | 0.2° | 0.5° |
