A1CKF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | C5 | sing | 1.51Å | 1.52Å | |
| C8 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.53Å | 1.55Å | |
| C5 | N2 | sing | 1.46Å | 1.45Å | |
| C6 | C7 | sing | 1.51Å | 1.53Å | |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| O1 | C4 | doub | 1.22Å | 1.23Å | |
| O2 | C7 | doub | 1.21Å | 1.26Å | |
| N2 | C4 | sing | 1.35Å | 1.34Å | |
| C7 | O3 | sing | 1.34Å | 1.24Å | |
| C4 | C3 | sing | 1.48Å | 1.50Å | |
| C3 | N1 | doub | 1.33Å | 1.36Å | Aromatic |
| C3 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C15 | C14 | sing | 1.46Å | 1.43Å | Aromatic |
| C15 | C16 | doub | 1.35Å | 1.37Å | Aromatic |
| N1 | C2 | sing | 1.32Å | 1.33Å | Aromatic |
| C14 | C17 | doub | 1.42Å | 1.42Å | Aromatic |
| C16 | N3 | sing | 1.37Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| C2 | N4 | doub | 1.32Å | 1.33Å | Aromatic |
| C17 | N3 | sing | 1.37Å | 1.38Å | Aromatic |
| C17 | N4 | sing | 1.33Å | 1.36Å | Aromatic |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| N3 | H15 | sing | 0.97Å | 1.00Å | |
| O3 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | C11 | 120.3° | 120.0° |
| C10 | C9 | C8 | 119.5° | 120.0° |
| C10 | C9 | H8 | 120.3° | 120.0° |
| C9 | C10 | H9 | 119.9° | 120.0° |
| C10 | C11 | C12 | 120.2° | 120.1° |
| C11 | C10 | H9 | 119.9° | 120.0° |
| C10 | C11 | H10 | 119.9° | 120.0° |
| C9 | C8 | C5 | 119.1° | 120.0° |
| C9 | C8 | C13 | 120.4° | 120.0° |
| C8 | C9 | H8 | 120.2° | 120.0° |
| C11 | C12 | C13 | 119.7° | 119.9° |
| C11 | C12 | H11 | 120.1° | 120.1° |
| C12 | C11 | H10 | 119.9° | 119.9° |
| C5 | C8 | C13 | 120.5° | 120.0° |
| C8 | C5 | C6 | 109.7° | 109.5° |
| C8 | C5 | N2 | 111.3° | 109.5° |
| C8 | C5 | H5 | 110.1° | 109.5° |
| C8 | C13 | C12 | 119.9° | 120.1° |
| C8 | C13 | H12 | 120.1° | 120.0° |
| C6 | C5 | N2 | 105.0° | 109.5° |
| C5 | C6 | C7 | 111.7° | 109.5° |
| C5 | C6 | H7 | 108.9° | 109.4° |
| C5 | C6 | H6 | 108.9° | 109.5° |
| C6 | C5 | H5 | 109.7° | 109.5° |
| C5 | N2 | C4 | 131.4° | 120.0° |
| C5 | N2 | H4 | 114.3° | 120.0° |
| N2 | C5 | H5 | 111.0° | 109.4° |
| C6 | C7 | O2 | 118.9° | 120.0° |
| C6 | C7 | O3 | 114.2° | 120.0° |
| C7 | C6 | H7 | 108.9° | 109.5° |
| C7 | C6 | H6 | 108.9° | 109.4° |
| C13 | C12 | H11 | 120.1° | 120.0° |
| C12 | C13 | H12 | 120.0° | 120.0° |
| O1 | C4 | N2 | 125.9° | 120.0° |
| O1 | C4 | C3 | 124.4° | 120.0° |
| O2 | C7 | O3 | 126.9° | 120.0° |
| N2 | C4 | C3 | 109.6° | 120.0° |
| C4 | N2 | H4 | 114.3° | 120.0° |
| C7 | O3 | H16 | 109.5° | 117.0° |
| C4 | C3 | N1 | 118.3° | 120.9° |
| C4 | C3 | C14 | 123.1° | 120.9° |
| N1 | C3 | C14 | 118.6° | 118.2° |
| C3 | N1 | C2 | 120.0° | 121.1° |
| C3 | C14 | C15 | 137.6° | 135.3° |
| C3 | C14 | C17 | 115.1° | 118.6° |
| C14 | C15 | C16 | 106.7° | 106.9° |
| C15 | C14 | C17 | 107.4° | 106.1° |
| C14 | C15 | H13 | 126.7° | 126.6° |
| C15 | C16 | N3 | 109.6° | 110.0° |
| C16 | C15 | H13 | 126.6° | 126.5° |
| C15 | C16 | H14 | 125.2° | 125.0° |
| N1 | C2 | C1 | 115.3° | 118.6° |
| N1 | C2 | N4 | 127.8° | 122.9° |
| C14 | C17 | N3 | 106.7° | 107.0° |
| C14 | C17 | N4 | 126.3° | 118.5° |
| C16 | N3 | C17 | 109.6° | 110.1° |
| N3 | C16 | H14 | 125.2° | 125.0° |
| C16 | N3 | H15 | 125.2° | 125.0° |
| C1 | C2 | N4 | 116.9° | 118.6° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | N4 | C17 | 112.2° | 120.8° |
| N3 | C17 | N4 | 126.9° | 134.5° |
| C17 | N3 | H15 | 125.2° | 125.0° |
| H7 | C6 | H6 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | C11 | H9 | 180.0° | 180.0° |
| C10 | C9 | C8 | H8 | 180.0° | 179.8° |
| C9 | C10 | C11 | C12 | 0.2° | 0.0° |
| C10 | C9 | C8 | C5 | 179.2° | 179.8° |
| C10 | C9 | C8 | C13 | 0.8° | 0.3° |
| C9 | C10 | C11 | H10 | 179.8° | 180.0° |
| C11 | C10 | C9 | C8 | 0.3° | 0.0° |
| C10 | C11 | C12 | H10 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.5° | 0.2° |
| C11 | C10 | C9 | H8 | 179.6° | 179.8° |
| C10 | C11 | C12 | H11 | 179.5° | 179.8° |
| C9 | C8 | C5 | C13 | 178.4° | 180.0° |
| C9 | C8 | C5 | C6 | 64.0° | 100.0° |
| C9 | C8 | C5 | N2 | 179.7° | 140.0° |
| C9 | C8 | C13 | C12 | 1.0° | 0.5° |
| C8 | C9 | C10 | H9 | 179.7° | 180.0° |
| C9 | C8 | C13 | H12 | 179.0° | 179.4° |
| C9 | C8 | C5 | H5 | 56.8° | 20.0° |
| C11 | C12 | C13 | C8 | 0.9° | 0.5° |
| C11 | C12 | C13 | H11 | 180.0° | 179.5° |
| C12 | C11 | C10 | H9 | 179.8° | 180.0° |
| C11 | C12 | C13 | H12 | 179.1° | 179.4° |
| C8 | C5 | C6 | N2 | 119.6° | 120.0° |
| C8 | C5 | C6 | H5 | 121.0° | 120.0° |
| C8 | C5 | N2 | H5 | 123.0° | 120.1° |
| C8 | C5 | C6 | C7 | 67.5° | 174.4° |
| C5 | C8 | C13 | C12 | 179.4° | 179.5° |
| C8 | C5 | N2 | C4 | 83.6° | 86.1° |
| C8 | C5 | N2 | H4 | 96.4° | 94.2° |
| C8 | C5 | C6 | H7 | 52.9° | 65.6° |
| C8 | C5 | C6 | H6 | 172.2° | 54.4° |
| C5 | C8 | C9 | H8 | 0.8° | 0.0° |
| C5 | C8 | C13 | H12 | 0.6° | 0.6° |
| C13 | C8 | C5 | C6 | 114.4° | 80.0° |
| C13 | C8 | C5 | N2 | 1.3° | 40.0° |
| C8 | C13 | C12 | H12 | 180.0° | 179.9° |
| C13 | C8 | C9 | H8 | 179.2° | 180.0° |
| C8 | C13 | C12 | H11 | 179.1° | 180.0° |
| C13 | C8 | C5 | H5 | 124.8° | 160.0° |
| C6 | C5 | N2 | H5 | 118.4° | 120.0° |
| C5 | C6 | C7 | H7 | 120.4° | 120.0° |
| C5 | C6 | C7 | H6 | 120.3° | 120.0° |
| C5 | C6 | C7 | O2 | 87.0° | 4.1° |
| C6 | C5 | N2 | C4 | 157.8° | 154.0° |
| C5 | C6 | C7 | O3 | 91.0° | 175.9° |
| C6 | C5 | N2 | H4 | 22.2° | 25.8° |
| C5 | C6 | H7 | H6 | 119.0° | 120.0° |
| N2 | C5 | C6 | C7 | 52.2° | 65.6° |
| C5 | N2 | C4 | O1 | 1.6° | 4.7° |
| C5 | N2 | C4 | H4 | 180.0° | 179.8° |
| C5 | N2 | C4 | C3 | 179.5° | 175.2° |
| N2 | C5 | C6 | H7 | 172.5° | 54.4° |
| N2 | C5 | C6 | H6 | 68.2° | 174.4° |
| C6 | C7 | O2 | O3 | 177.8° | 180.0° |
| C7 | C6 | H7 | H6 | 119.0° | 120.0° |
| C7 | C6 | C5 | H5 | 171.5° | 54.3° |
| C6 | C7 | O3 | H16 | 177.9° | 180.0° |
| C13 | C12 | C11 | H10 | 179.5° | 179.7° |
| O1 | C4 | N2 | C3 | 177.9° | 179.9° |
| O1 | C4 | C3 | N1 | 155.1° | 180.0° |
| O1 | C4 | C3 | C14 | 26.4° | 0.4° |
| O1 | C4 | N2 | H4 | 178.4° | 175.0° |
| O2 | C7 | C6 | H7 | 33.3° | 115.9° |
| O2 | C7 | C6 | H6 | 152.6° | 124.1° |
| O2 | C7 | O3 | H16 | 0.0° | 0.0° |
| N2 | C4 | C3 | N1 | 26.9° | 0.1° |
| N2 | C4 | C3 | C14 | 151.5° | 179.7° |
| C4 | N2 | C5 | H5 | 39.4° | 34.0° |
| O3 | C7 | C6 | H7 | 148.6° | 64.1° |
| O3 | C7 | C6 | H6 | 29.3° | 56.0° |
| C4 | C3 | N1 | C14 | 178.5° | 179.6° |
| C4 | C3 | C14 | C15 | 1.2° | 0.4° |
| C4 | C3 | N1 | C2 | 178.4° | 179.7° |
| C4 | C3 | C14 | C17 | 178.4° | 179.7° |
| C3 | C4 | N2 | H4 | 0.5° | 5.0° |
| N1 | C3 | C14 | C15 | 179.7° | 180.0° |
| N1 | C3 | C14 | C17 | 0.0° | 0.1° |
| C3 | N1 | C2 | C1 | 180.0° | 180.0° |
| C3 | N1 | C2 | N4 | 0.1° | 0.0° |
| C3 | C14 | C15 | C17 | 179.7° | 179.9° |
| C3 | C14 | C15 | C16 | 179.7° | 180.0° |
| C14 | C3 | N1 | C2 | 0.1° | 0.1° |
| C3 | C14 | C17 | N3 | 179.8° | 180.0° |
| C3 | C14 | C17 | N4 | 0.1° | 0.1° |
| C3 | C14 | C15 | H13 | 0.4° | 0.1° |
| C14 | C15 | C16 | H13 | 180.0° | 179.9° |
| C14 | C15 | C16 | N3 | 0.0° | 0.1° |
| C15 | C14 | C17 | N3 | 0.0° | 0.0° |
| C15 | C14 | C17 | N4 | 179.7° | 180.0° |
| C14 | C15 | C16 | H14 | 180.0° | 180.0° |
| C16 | C15 | C14 | C17 | 0.0° | 0.1° |
| C15 | C16 | N3 | H14 | 180.0° | 179.9° |
| C15 | C16 | N3 | C17 | 0.0° | 0.0° |
| C15 | C16 | N3 | H15 | 180.0° | 179.9° |
| N1 | C2 | C1 | N4 | 179.9° | 180.0° |
| N1 | C2 | N4 | C17 | 0.0° | 0.0° |
| N1 | C2 | C1 | H1 | 0.0° | 90.0° |
| N1 | C2 | C1 | H3 | 120.0° | 30.0° |
| N1 | C2 | C1 | H2 | 120.0° | 150.0° |
| C14 | C17 | N3 | C16 | 0.0° | 0.0° |
| C14 | C17 | N4 | C2 | 0.1° | 0.0° |
| C14 | C17 | N3 | N4 | 179.7° | 180.0° |
| C17 | C14 | C15 | H13 | 180.0° | 179.9° |
| C14 | C17 | N3 | H15 | 180.0° | 180.0° |
| C16 | N3 | C17 | H15 | 180.0° | 180.0° |
| C16 | N3 | C17 | N4 | 179.6° | 180.0° |
| N3 | C16 | C15 | H13 | 180.0° | 179.9° |
| C1 | C2 | N4 | C17 | 179.9° | 180.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 119.9° |
| C2 | N4 | C17 | N3 | 179.7° | 180.0° |
| N4 | C2 | C1 | H1 | 179.9° | 89.9° |
| N4 | C2 | C1 | H3 | 59.8° | 150.0° |
| N4 | C2 | C1 | H2 | 60.1° | 30.0° |
| C17 | N3 | C16 | H14 | 180.0° | 180.0° |
| N4 | C17 | N3 | H15 | 0.4° | 0.1° |
| H4 | N2 | C5 | H5 | 140.6° | 145.8° |
| H7 | C6 | C5 | H5 | 68.2° | 174.3° |
| H6 | C6 | C5 | H5 | 51.1° | 65.6° |
| H8 | C9 | C10 | H9 | 0.3° | 0.3° |
| H11 | C12 | C11 | H10 | 0.5° | 0.2° |
| H11 | C12 | C13 | H12 | 0.9° | 0.1° |
| H1 | C1 | H3 | H2 | 120.0° | 120.0° |
| H9 | C10 | C11 | H10 | 0.2° | 0.0° |
| H13 | C15 | C16 | H14 | 0.0° | 0.1° |
| H14 | C16 | N3 | H15 | 0.0° | 0.0° |
