A1BKG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C16 | sing | 1.40Å | 1.35Å | |
| C16 | C15 | sing | 1.53Å | 1.56Å | |
| C14 | N5 | sing | 1.47Å | 1.47Å | |
| C14 | C13 | sing | 1.54Å | 1.55Å | |
| C15 | N5 | sing | 1.47Å | 1.46Å | |
| N5 | C1 | sing | 1.34Å | 1.40Å | |
| C13 | C2 | sing | 1.55Å | 1.55Å | |
| C1 | C2 | sing | 1.51Å | 1.56Å | |
| C1 | O1 | doub | 1.21Å | 1.22Å | |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | N1 | sing | 1.46Å | 1.48Å | |
| N1 | C3 | sing | 1.38Å | 1.40Å | |
| F1 | C10 | sing | 1.35Å | 1.31Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.47Å | 1.46Å | Aromatic |
| C7 | C12 | doub | 1.40Å | 1.43Å | Aromatic |
| C3 | C6 | doub | 1.40Å | 1.45Å | Aromatic |
| C3 | N2 | sing | 1.33Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.43Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | N4 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | C4 | doub | 1.32Å | 1.36Å | Aromatic |
| C5 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C5 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| C4 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N4 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C16 | C15 | 111.1° | 109.4° |
| F2 | C16 | H14 | 109.0° | 109.5° |
| F2 | C16 | H15 | 109.1° | 109.4° |
| C16 | C15 | N5 | 113.8° | 109.5° |
| C16 | C15 | H13 | 108.4° | 109.5° |
| C16 | C15 | H12 | 108.4° | 109.5° |
| C15 | C16 | H14 | 109.1° | 109.4° |
| C15 | C16 | H15 | 109.0° | 109.5° |
| N5 | C14 | C13 | 105.9° | 105.5° |
| C14 | N5 | C15 | 121.8° | 124.4° |
| C14 | N5 | C1 | 111.3° | 111.3° |
| N5 | C14 | H10 | 110.4° | 110.2° |
| N5 | C14 | H11 | 110.4° | 110.3° |
| C14 | C13 | C2 | 108.1° | 101.8° |
| C13 | C14 | H10 | 110.4° | 110.3° |
| C13 | C14 | H11 | 110.3° | 110.3° |
| C14 | C13 | H9 | 109.8° | 111.0° |
| C14 | C13 | H8 | 109.8° | 111.0° |
| C15 | N5 | C1 | 126.9° | 124.3° |
| N5 | C15 | H13 | 108.4° | 109.4° |
| N5 | C15 | H12 | 108.4° | 109.4° |
| N5 | C1 | C2 | 111.3° | 110.1° |
| N5 | C1 | O1 | 123.2° | 124.9° |
| C13 | C2 | C1 | 102.1° | 104.2° |
| C13 | C2 | N1 | 114.4° | 110.5° |
| C2 | C13 | H9 | 109.8° | 111.0° |
| C2 | C13 | H8 | 109.8° | 110.9° |
| C13 | C2 | H1 | 109.3° | 110.4° |
| C2 | C1 | O1 | 125.5° | 125.0° |
| C1 | C2 | N1 | 111.2° | 110.5° |
| C1 | C2 | H1 | 109.2° | 110.5° |
| C8 | C9 | C10 | 122.1° | 120.2° |
| C9 | C8 | C7 | 121.4° | 119.9° |
| C8 | C9 | H5 | 118.9° | 119.9° |
| C9 | C8 | H4 | 119.3° | 120.1° |
| C9 | C10 | F1 | 121.0° | 119.7° |
| C9 | C10 | C11 | 119.9° | 120.5° |
| C10 | C9 | H5 | 118.9° | 119.9° |
| C8 | C7 | C6 | 138.5° | 133.7° |
| C8 | C7 | C12 | 113.6° | 120.1° |
| C7 | C8 | H4 | 119.3° | 120.1° |
| C2 | N1 | C3 | 128.8° | 120.0° |
| N1 | C2 | H1 | 110.3° | 110.6° |
| C2 | N1 | H2 | 104.5° | 120.0° |
| N1 | C3 | C6 | 124.4° | 120.7° |
| N1 | C3 | N2 | 114.5° | 120.8° |
| C3 | N1 | H2 | 104.5° | 120.0° |
| F1 | C10 | C11 | 119.1° | 119.8° |
| C10 | C11 | C12 | 115.1° | 120.1° |
| C10 | C11 | H6 | 122.5° | 119.9° |
| C6 | C7 | C12 | 107.9° | 106.2° |
| C7 | C6 | C3 | 144.8° | 134.6° |
| C7 | C6 | C5 | 103.0° | 106.6° |
| C7 | C12 | C11 | 127.8° | 119.3° |
| C7 | C12 | N4 | 109.7° | 108.3° |
| C6 | C3 | N2 | 121.1° | 118.5° |
| C3 | C6 | C5 | 112.3° | 118.7° |
| C3 | N2 | C4 | 118.0° | 120.9° |
| C6 | C5 | N4 | 112.9° | 108.4° |
| C6 | C5 | N3 | 128.1° | 118.4° |
| C11 | C12 | N4 | 122.5° | 132.4° |
| C12 | C11 | H6 | 122.5° | 120.0° |
| C12 | N4 | C5 | 106.5° | 110.4° |
| C12 | N4 | H7 | 126.7° | 124.8° |
| N2 | C4 | N3 | 127.1° | 122.6° |
| N2 | C4 | H3 | 116.5° | 118.7° |
| N4 | C5 | N3 | 118.9° | 133.2° |
| C5 | N4 | H7 | 126.8° | 124.8° |
| C5 | N3 | C4 | 113.5° | 120.8° |
| N3 | C4 | H3 | 116.5° | 118.7° |
| H10 | C14 | H11 | 109.5° | 110.2° |
| H9 | C13 | H8 | 109.5° | 110.8° |
| H13 | C15 | H12 | 109.5° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C16 | C15 | H14 | 120.2° | 120.0° |
| F2 | C16 | C15 | H15 | 120.2° | 119.9° |
| F2 | C16 | C15 | N5 | 23.8° | 180.0° |
| F2 | C16 | C15 | H13 | 144.4° | 60.1° |
| F2 | C16 | C15 | H12 | 96.8° | 60.0° |
| F2 | C16 | H14 | H15 | 119.3° | 120.0° |
| C16 | C15 | N5 | C14 | 95.1° | 89.9° |
| C16 | C15 | N5 | H13 | 120.7° | 120.0° |
| C16 | C15 | N5 | H12 | 120.6° | 120.1° |
| C16 | C15 | N5 | C1 | 84.7° | 90.0° |
| C16 | C15 | H13 | H12 | 118.0° | 120.1° |
| C15 | C16 | H14 | H15 | 119.3° | 120.0° |
| N5 | C14 | C13 | H10 | 119.4° | 119.0° |
| N5 | C14 | C13 | H11 | 119.4° | 119.1° |
| C14 | N5 | C15 | C1 | 179.8° | 179.9° |
| N5 | C14 | C13 | C2 | 10.9° | 25.4° |
| C14 | N5 | C1 | C2 | 0.1° | 0.4° |
| C14 | N5 | C1 | O1 | 179.8° | 179.5° |
| N5 | C14 | H10 | H11 | 121.7° | 121.9° |
| N5 | C14 | C13 | H9 | 108.9° | 143.6° |
| N5 | C14 | C13 | H8 | 130.7° | 92.7° |
| C14 | N5 | C15 | H13 | 144.2° | 30.0° |
| C14 | N5 | C15 | H12 | 25.5° | 150.0° |
| C13 | C14 | N5 | C15 | 173.5° | 163.0° |
| C13 | C14 | N5 | C1 | 6.7° | 17.0° |
| C14 | C13 | C2 | H9 | 119.8° | 118.2° |
| C14 | C13 | C2 | H8 | 119.8° | 118.1° |
| C14 | C13 | C2 | C1 | 10.5° | 24.8° |
| C14 | C13 | C2 | N1 | 109.7° | 143.5° |
| C13 | C14 | H10 | H11 | 121.7° | 122.0° |
| C14 | C13 | H9 | H8 | 120.6° | 123.8° |
| C14 | C13 | C2 | H1 | 126.1° | 93.9° |
| C15 | N5 | C1 | C2 | 179.7° | 179.6° |
| C15 | N5 | C1 | O1 | 0.0° | 0.4° |
| C15 | N5 | C14 | H10 | 54.0° | 44.0° |
| C15 | N5 | C14 | H11 | 67.1° | 77.9° |
| N5 | C15 | H13 | H12 | 118.0° | 119.9° |
| N5 | C15 | C16 | H14 | 96.4° | 60.0° |
| N5 | C15 | C16 | H15 | 144.0° | 60.1° |
| N5 | C1 | C2 | C13 | 6.7° | 16.2° |
| N5 | C1 | C2 | O1 | 179.7° | 180.0° |
| N5 | C1 | C2 | N1 | 115.7° | 134.9° |
| C1 | N5 | C14 | H10 | 126.2° | 136.0° |
| C1 | N5 | C14 | H11 | 112.7° | 102.0° |
| C1 | N5 | C15 | H13 | 36.0° | 150.0° |
| C1 | N5 | C15 | H12 | 154.7° | 30.1° |
| N5 | C1 | C2 | H1 | 122.4° | 102.4° |
| C13 | C2 | C1 | N1 | 122.4° | 118.7° |
| C13 | C2 | C1 | H1 | 115.7° | 118.6° |
| C13 | C2 | C1 | O1 | 173.6° | 163.8° |
| C13 | C2 | N1 | H1 | 123.7° | 122.6° |
| C13 | C2 | N1 | C3 | 170.0° | 158.8° |
| C2 | C13 | C14 | H10 | 130.3° | 144.4° |
| C2 | C13 | C14 | H11 | 108.5° | 93.6° |
| C2 | C13 | H9 | H8 | 120.7° | 123.8° |
| C13 | C2 | N1 | H2 | 47.4° | 21.2° |
| C1 | C2 | N1 | H1 | 121.3° | 122.6° |
| C1 | C2 | N1 | C3 | 75.0° | 86.4° |
| C1 | C2 | C13 | H9 | 109.3° | 142.9° |
| C1 | C2 | C13 | H8 | 130.3° | 93.3° |
| C1 | C2 | N1 | H2 | 162.5° | 93.5° |
| O1 | C1 | C2 | N1 | 64.0° | 45.1° |
| O1 | C1 | C2 | H1 | 57.9° | 77.6° |
| C8 | C9 | C10 | H5 | 180.0° | 180.0° |
| C9 | C8 | C7 | H4 | 180.0° | 180.0° |
| C8 | C9 | C10 | F1 | 179.9° | 180.0° |
| C8 | C9 | C10 | C11 | 0.2° | 0.0° |
| C9 | C8 | C7 | C6 | 179.9° | 180.0° |
| C9 | C8 | C7 | C12 | 0.0° | 0.0° |
| C10 | C9 | C8 | C7 | 0.2° | 0.0° |
| C9 | C10 | F1 | C11 | 179.9° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.0° |
| C9 | C10 | C11 | H6 | 179.9° | 180.0° |
| C10 | C9 | C8 | H4 | 179.8° | 180.0° |
| C8 | C7 | C6 | C12 | 180.0° | 180.0° |
| C8 | C7 | C6 | C3 | 0.4° | 0.0° |
| C8 | C7 | C6 | C5 | 180.0° | 180.0° |
| C8 | C7 | C12 | C11 | 0.1° | 0.0° |
| C8 | C7 | C12 | N4 | 180.0° | 180.0° |
| C7 | C8 | C9 | H5 | 179.8° | 180.0° |
| C2 | N1 | C3 | H2 | 122.5° | 180.0° |
| C2 | N1 | C3 | C6 | 125.2° | 180.0° |
| C2 | N1 | C3 | N2 | 56.0° | 0.1° |
| N1 | C2 | C13 | H9 | 130.5° | 98.3° |
| N1 | C2 | C13 | H8 | 10.0° | 25.4° |
| N1 | C3 | C6 | C7 | 1.1° | 0.0° |
| N1 | C3 | C6 | N2 | 178.8° | 180.0° |
| N1 | C3 | C6 | C5 | 179.3° | 179.9° |
| N1 | C3 | N2 | C4 | 179.4° | 180.0° |
| C3 | N1 | C2 | H1 | 46.3° | 36.2° |
| F1 | C10 | C11 | C12 | 180.0° | 180.0° |
| F1 | C10 | C9 | H5 | 0.1° | 0.0° |
| F1 | C10 | C11 | H6 | 0.0° | 0.0° |
| C10 | C11 | C12 | C7 | 0.1° | 0.0° |
| C10 | C11 | C12 | H6 | 180.0° | 180.0° |
| C10 | C11 | C12 | N4 | 180.0° | 180.0° |
| C11 | C10 | C9 | H5 | 179.8° | 180.0° |
| C7 | C6 | C3 | C5 | 179.6° | 180.0° |
| C7 | C6 | C3 | N2 | 179.9° | 180.0° |
| C6 | C7 | C12 | C11 | 179.9° | 180.0° |
| C6 | C7 | C12 | N4 | 0.0° | 0.0° |
| C7 | C6 | C5 | N4 | 0.0° | 0.0° |
| C7 | C6 | C5 | N3 | 179.8° | 180.0° |
| C6 | C7 | C8 | H4 | 0.1° | 0.0° |
| C12 | C7 | C6 | C3 | 179.6° | 180.0° |
| C12 | C7 | C6 | C5 | 0.0° | 0.0° |
| C7 | C12 | C11 | N4 | 179.9° | 180.0° |
| C7 | C12 | N4 | C5 | 0.0° | 0.0° |
| C7 | C12 | C11 | H6 | 179.9° | 180.0° |
| C12 | C7 | C8 | H4 | 179.9° | 180.0° |
| C7 | C12 | N4 | H7 | 180.0° | 179.9° |
| C6 | C3 | N2 | C4 | 0.5° | 0.0° |
| C3 | C6 | C5 | N4 | 179.8° | 180.0° |
| C3 | C6 | C5 | N3 | 0.0° | 0.0° |
| C6 | C3 | N1 | H2 | 112.3° | 0.0° |
| N2 | C3 | C6 | C5 | 0.5° | 0.0° |
| C3 | N2 | C4 | N3 | 0.0° | 0.0° |
| C3 | N2 | C4 | H3 | 180.0° | 180.0° |
| N2 | C3 | N1 | H2 | 66.6° | 180.0° |
| C6 | C5 | N4 | C12 | 0.0° | 0.0° |
| C6 | C5 | N4 | N3 | 179.8° | 180.0° |
| C6 | C5 | N3 | C4 | 0.4° | 0.0° |
| C6 | C5 | N4 | H7 | 180.0° | 180.0° |
| C11 | C12 | N4 | C5 | 179.9° | 180.0° |
| C11 | C12 | N4 | H7 | 0.1° | 0.1° |
| C12 | N4 | C5 | H7 | 180.0° | 179.9° |
| C12 | N4 | C5 | N3 | 179.8° | 180.0° |
| N4 | C12 | C11 | H6 | 0.0° | 0.0° |
| N2 | C4 | N3 | C5 | 0.4° | 0.0° |
| N2 | C4 | N3 | H3 | 180.0° | 179.9° |
| N4 | C5 | N3 | C4 | 179.8° | 180.0° |
| C5 | N3 | C4 | H3 | 179.6° | 179.9° |
| N3 | C5 | N4 | H7 | 0.2° | 0.1° |
| H5 | C9 | C8 | H4 | 0.2° | 0.0° |
| H10 | C14 | C13 | H9 | 10.5° | 97.4° |
| H10 | C14 | C13 | H8 | 109.8° | 26.3° |
| H11 | C14 | C13 | H9 | 131.7° | 24.5° |
| H11 | C14 | C13 | H8 | 11.3° | 148.3° |
| H9 | C13 | C2 | H1 | 6.3° | 24.3° |
| H8 | C13 | C2 | H1 | 114.1° | 148.0° |
| H13 | C15 | C16 | H14 | 24.2° | 60.0° |
| H13 | C15 | C16 | H15 | 95.3° | 180.0° |
| H12 | C15 | C16 | H14 | 142.9° | 180.0° |
| H12 | C15 | C16 | H15 | 23.4° | 60.0° |
| H1 | C2 | N1 | H2 | 76.3° | 143.8° |
