A1CKJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C9 | sing | 1.43Å | 1.42Å | |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.54Å | |
| C9 | C2 | sing | 1.53Å | 1.54Å | |
| C8 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| O4 | C10 | doub | 1.21Å | 1.25Å | |
| C4 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | O3 | sing | 1.34Å | 1.25Å | |
| C3 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C1 | sing | 1.35Å | 1.33Å | |
| N2 | C12 | doub | 1.32Å | 1.33Å | Aromatic |
| N2 | C11 | sing | 1.33Å | 1.36Å | Aromatic |
| C1 | C11 | sing | 1.48Å | 1.48Å | |
| C1 | O1 | doub | 1.22Å | 1.23Å | |
| C12 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C11 | C14 | doub | 1.40Å | 1.42Å | Aromatic |
| N3 | C13 | doub | 1.32Å | 1.36Å | Aromatic |
| C14 | C13 | sing | 1.42Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.46Å | 1.45Å | Aromatic |
| C13 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.35Å | 1.37Å | Aromatic |
| N4 | C16 | sing | 1.37Å | 1.38Å | Aromatic |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| O2 | H9 | sing | 0.97Å | 0.95Å | |
| O3 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C9 | C10 | 109.7° | 109.5° |
| O2 | C9 | C2 | 108.8° | 109.5° |
| O2 | C9 | H8 | 110.1° | 109.4° |
| C9 | O2 | H9 | 109.5° | 114.0° |
| C7 | C6 | C5 | 119.9° | 120.1° |
| C6 | C7 | C8 | 119.7° | 120.0° |
| C7 | C6 | H5 | 120.1° | 120.0° |
| C6 | C7 | H6 | 120.2° | 120.0° |
| C6 | C5 | C4 | 120.6° | 119.9° |
| C5 | C6 | H5 | 120.0° | 119.9° |
| C6 | C5 | H4 | 119.7° | 120.1° |
| C7 | C8 | C3 | 120.4° | 120.0° |
| C8 | C7 | H6 | 120.2° | 120.0° |
| C7 | C8 | H7 | 119.8° | 120.0° |
| C5 | C4 | C3 | 119.3° | 120.0° |
| C5 | C4 | H3 | 120.3° | 120.0° |
| C4 | C5 | H4 | 119.7° | 120.0° |
| C10 | C9 | C2 | 111.4° | 109.5° |
| C9 | C10 | O4 | 115.0° | 120.0° |
| C9 | C10 | O3 | 117.8° | 120.0° |
| C10 | C9 | H8 | 108.5° | 109.5° |
| C9 | C2 | C3 | 111.0° | 109.5° |
| C9 | C2 | N1 | 109.4° | 109.5° |
| C2 | C9 | H8 | 108.4° | 109.5° |
| C9 | C2 | H2 | 106.9° | 109.5° |
| C8 | C3 | C4 | 120.0° | 120.0° |
| C8 | C3 | C2 | 118.9° | 120.0° |
| C3 | C8 | H7 | 119.8° | 120.0° |
| O4 | C10 | O3 | 127.2° | 120.0° |
| C4 | C3 | C2 | 121.0° | 120.0° |
| C3 | C4 | H3 | 120.3° | 120.0° |
| C10 | O3 | H14 | 109.5° | 117.0° |
| C3 | C2 | N1 | 114.0° | 109.5° |
| C3 | C2 | H2 | 107.3° | 109.5° |
| C2 | N1 | C1 | 124.2° | 120.0° |
| N1 | C2 | H2 | 108.0° | 109.4° |
| C2 | N1 | H1 | 117.9° | 120.0° |
| N1 | C1 | C11 | 114.9° | 120.0° |
| N1 | C1 | O1 | 124.3° | 120.0° |
| C1 | N1 | H1 | 117.9° | 120.0° |
| C12 | N2 | C11 | 116.7° | 121.1° |
| N2 | C12 | N3 | 128.1° | 122.8° |
| N2 | C12 | H10 | 116.0° | 118.6° |
| N2 | C11 | C1 | 117.8° | 120.9° |
| N2 | C11 | C14 | 122.1° | 118.2° |
| C11 | C1 | O1 | 120.7° | 120.0° |
| C1 | C11 | C14 | 120.0° | 120.9° |
| C12 | N3 | C13 | 114.2° | 120.8° |
| N3 | C12 | H10 | 116.0° | 118.5° |
| C11 | C14 | C13 | 114.1° | 118.6° |
| C11 | C14 | C15 | 138.3° | 135.3° |
| N3 | C13 | C14 | 124.7° | 118.5° |
| N3 | C13 | N4 | 128.9° | 134.5° |
| C13 | C14 | C15 | 107.6° | 106.1° |
| C14 | C13 | N4 | 106.3° | 107.0° |
| C14 | C15 | C16 | 106.9° | 106.9° |
| C14 | C15 | H11 | 126.5° | 126.6° |
| C13 | N4 | C16 | 110.6° | 110.0° |
| C13 | N4 | H13 | 124.7° | 125.0° |
| C15 | C16 | N4 | 108.5° | 110.0° |
| C16 | C15 | H11 | 126.6° | 126.6° |
| C15 | C16 | H12 | 125.7° | 125.0° |
| N4 | C16 | H12 | 125.8° | 125.0° |
| C16 | N4 | H13 | 124.7° | 125.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C9 | C10 | C2 | 120.5° | 120.0° |
| O2 | C9 | C10 | H8 | 120.3° | 120.0° |
| O2 | C9 | C2 | H8 | 119.7° | 119.9° |
| O2 | C9 | C10 | O4 | 9.5° | 5.0° |
| O2 | C9 | C10 | O3 | 171.1° | 175.0° |
| O2 | C9 | C2 | C3 | 70.5° | 180.0° |
| O2 | C9 | C2 | N1 | 56.1° | 60.0° |
| O2 | C9 | C2 | H2 | 172.8° | 60.0° |
| C7 | C6 | C5 | H5 | 180.0° | 179.7° |
| C6 | C7 | C8 | H6 | 180.0° | 179.6° |
| C7 | C6 | C5 | C4 | 0.1° | 0.3° |
| C6 | C7 | C8 | C3 | 0.2° | 0.1° |
| C7 | C6 | C5 | H4 | 179.9° | 179.7° |
| C6 | C7 | C8 | H7 | 179.9° | 179.9° |
| C5 | C6 | C7 | C8 | 0.1° | 0.4° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.2° | 0.0° |
| C6 | C5 | C4 | H3 | 179.8° | 180.0° |
| C5 | C6 | C7 | H6 | 179.9° | 180.0° |
| C7 | C8 | C3 | H7 | 180.0° | 179.9° |
| C7 | C8 | C3 | C4 | 0.4° | 0.2° |
| C7 | C8 | C3 | C2 | 178.9° | 180.0° |
| C8 | C7 | C6 | H5 | 179.9° | 180.0° |
| C5 | C4 | C3 | C8 | 0.4° | 0.3° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 178.9° | 180.0° |
| C4 | C5 | C6 | H5 | 179.9° | 180.0° |
| C10 | C9 | C2 | H8 | 119.2° | 120.0° |
| C9 | C10 | O4 | O3 | 179.4° | 180.0° |
| C10 | C9 | C2 | C3 | 168.4° | 60.0° |
| C10 | C9 | C2 | N1 | 64.9° | 180.0° |
| C10 | C9 | C2 | H2 | 51.7° | 60.0° |
| C10 | C9 | O2 | H9 | 4.6° | 180.0° |
| C9 | C10 | O3 | H14 | 179.3° | 180.0° |
| C9 | C2 | C3 | C8 | 79.7° | 80.3° |
| C2 | C9 | C10 | O4 | 111.0° | 115.0° |
| C9 | C2 | C3 | C4 | 98.8° | 100.0° |
| C2 | C9 | C10 | O3 | 68.4° | 65.0° |
| C9 | C2 | C3 | N1 | 124.1° | 120.0° |
| C9 | C2 | C3 | H2 | 116.5° | 120.0° |
| C9 | C2 | N1 | H2 | 116.0° | 120.0° |
| C9 | C2 | N1 | C1 | 147.5° | 85.0° |
| C9 | C2 | N1 | H1 | 32.5° | 95.0° |
| C2 | C9 | O2 | H9 | 117.5° | 59.9° |
| C8 | C3 | C4 | C2 | 178.5° | 179.7° |
| C8 | C3 | C2 | N1 | 156.2° | 39.7° |
| C8 | C3 | C2 | H2 | 36.8° | 159.7° |
| C8 | C3 | C4 | H3 | 179.6° | 179.7° |
| C3 | C8 | C7 | H6 | 179.8° | 179.7° |
| O4 | C10 | C9 | H8 | 129.8° | 125.0° |
| O4 | C10 | O3 | H14 | 0.0° | 0.0° |
| C4 | C3 | C2 | N1 | 25.2° | 140.0° |
| C4 | C3 | C2 | H2 | 144.7° | 20.0° |
| C3 | C4 | C5 | H4 | 179.9° | 180.0° |
| C4 | C3 | C8 | H7 | 179.6° | 179.6° |
| O3 | C10 | C9 | H8 | 50.8° | 55.0° |
| C3 | C2 | N1 | H2 | 119.1° | 120.0° |
| C3 | C2 | N1 | C1 | 87.6° | 155.0° |
| C3 | C2 | C9 | H8 | 49.2° | 60.0° |
| C2 | C3 | C4 | H3 | 1.1° | 0.0° |
| C2 | C3 | C8 | H7 | 1.1° | 0.1° |
| C3 | C2 | N1 | H1 | 92.4° | 25.0° |
| C2 | N1 | C1 | H1 | 180.0° | 180.0° |
| C2 | N1 | C1 | C11 | 179.1° | 180.0° |
| C2 | N1 | C1 | O1 | 1.8° | 0.0° |
| N1 | C2 | C9 | H8 | 175.8° | 60.0° |
| N1 | C1 | C11 | N2 | 8.3° | 0.0° |
| N1 | C1 | C11 | O1 | 177.4° | 180.0° |
| N1 | C1 | C11 | C14 | 173.1° | 180.0° |
| C1 | N1 | C2 | H2 | 31.5° | 35.0° |
| C12 | N2 | C11 | C1 | 178.2° | 180.0° |
| N2 | C12 | N3 | H10 | 180.0° | 179.9° |
| C12 | N2 | C11 | C14 | 0.4° | 0.0° |
| N2 | C12 | N3 | C13 | 2.4° | 0.0° |
| N2 | C11 | C1 | C14 | 178.6° | 180.0° |
| N2 | C11 | C1 | O1 | 169.2° | 180.0° |
| C11 | N2 | C12 | N3 | 0.9° | 0.0° |
| N2 | C11 | C14 | C13 | 0.1° | 0.0° |
| N2 | C11 | C14 | C15 | 178.9° | 179.9° |
| C11 | N2 | C12 | H10 | 179.1° | 180.0° |
| C1 | C11 | C14 | C13 | 178.6° | 180.0° |
| C1 | C11 | C14 | C15 | 2.5° | 0.1° |
| C11 | C1 | N1 | H1 | 0.9° | 0.0° |
| O1 | C1 | C11 | C14 | 9.4° | 0.0° |
| O1 | C1 | N1 | H1 | 178.2° | 180.0° |
| C12 | N3 | C13 | C14 | 2.8° | 0.0° |
| C12 | N3 | C13 | N4 | 179.1° | 179.9° |
| C11 | C14 | C13 | N3 | 1.8° | 0.0° |
| C11 | C14 | C13 | C15 | 179.2° | 179.9° |
| C11 | C14 | C13 | N4 | 179.8° | 179.9° |
| C11 | C14 | C15 | C16 | 179.3° | 179.9° |
| C11 | C14 | C15 | H11 | 0.7° | 0.1° |
| N3 | C13 | C14 | N4 | 178.4° | 180.0° |
| N3 | C13 | C14 | C15 | 179.0° | 180.0° |
| N3 | C13 | N4 | C16 | 178.9° | 180.0° |
| C13 | N3 | C12 | H10 | 177.6° | 180.0° |
| N3 | C13 | N4 | H13 | 1.1° | 0.0° |
| C13 | C14 | C15 | C16 | 0.4° | 0.0° |
| C14 | C13 | N4 | C16 | 0.5° | 0.0° |
| C13 | C14 | C15 | H11 | 179.6° | 180.0° |
| C14 | C13 | N4 | H13 | 179.4° | 180.0° |
| C15 | C14 | C13 | N4 | 0.6° | 0.0° |
| C14 | C15 | C16 | H11 | 180.0° | 180.0° |
| C14 | C15 | C16 | N4 | 0.0° | 0.0° |
| C14 | C15 | C16 | H12 | 179.9° | 180.0° |
| C13 | N4 | C16 | C15 | 0.3° | 0.0° |
| C13 | N4 | C16 | H13 | 180.0° | 180.0° |
| C13 | N4 | C16 | H12 | 179.7° | 180.0° |
| C15 | C16 | N4 | H12 | 180.0° | 180.0° |
| C15 | C16 | N4 | H13 | 179.7° | 179.9° |
| N4 | C16 | C15 | H11 | 180.0° | 180.0° |
| H5 | C6 | C5 | H4 | 0.1° | 0.0° |
| H5 | C6 | C7 | H6 | 0.1° | 0.4° |
| H8 | C9 | C2 | H2 | 67.5° | 179.9° |
| H8 | C9 | O2 | H9 | 123.9° | 60.0° |
| H11 | C15 | C16 | H12 | 0.0° | 0.0° |
| H12 | C16 | N4 | H13 | 0.3° | 0.1° |
| H2 | C2 | N1 | H1 | 148.5° | 145.0° |
| H3 | C4 | C5 | H4 | 0.1° | 0.0° |
| H6 | C7 | C8 | H7 | 0.1° | 0.4° |
