A1CJ6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| C7 | C8 | sing | 1.51Å | 1.53Å | |
| C9 | C8 | sing | 1.53Å | 1.54Å | |
| C9 | C10 | sing | 1.51Å | 1.53Å | |
| C8 | N1 | sing | 1.46Å | 1.47Å | |
| O1 | C10 | doub | 1.21Å | 1.24Å | |
| C10 | O3 | sing | 1.34Å | 1.26Å | |
| N1 | C11 | sing | 1.35Å | 1.34Å | |
| C11 | O2 | doub | 1.22Å | 1.23Å | |
| C11 | C12 | sing | 1.48Å | 1.50Å | |
| N2 | C13 | doub | 1.32Å | 1.33Å | Aromatic |
| N2 | C12 | sing | 1.33Å | 1.36Å | Aromatic |
| C13 | N3 | sing | 1.32Å | 1.34Å | Aromatic |
| C12 | C15 | doub | 1.40Å | 1.42Å | Aromatic |
| N3 | C14 | doub | 1.33Å | 1.36Å | Aromatic |
| C15 | C14 | sing | 1.42Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.46Å | 1.45Å | Aromatic |
| C14 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.34Å | 1.37Å | Aromatic |
| N4 | C17 | sing | 1.37Å | 1.38Å | Aromatic |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| N1 | H11 | sing | 0.97Å | 1.00Å | |
| N4 | 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) |
| C5 | C4 | C3 | 119.6° | 120.0° |
| C4 | C5 | C6 | 120.0° | 120.0° |
| C5 | C4 | H5 | 120.2° | 120.0° |
| C4 | C5 | H6 | 120.0° | 120.0° |
| C4 | C3 | C2 | 120.6° | 120.1° |
| C4 | C3 | H4 | 119.7° | 120.0° |
| C3 | C4 | H5 | 120.2° | 120.0° |
| C5 | C6 | C7 | 121.0° | 120.0° |
| C5 | C6 | H7 | 119.5° | 120.0° |
| C6 | C5 | H6 | 120.0° | 120.1° |
| C3 | C2 | C7 | 119.9° | 119.9° |
| C3 | C2 | C1 | 118.8° | 120.1° |
| C2 | C3 | H4 | 119.7° | 119.9° |
| C6 | C7 | C2 | 118.9° | 120.0° |
| C6 | C7 | C8 | 118.7° | 120.0° |
| C7 | C6 | H7 | 119.5° | 120.0° |
| C7 | C2 | C1 | 121.3° | 120.0° |
| C2 | C7 | C8 | 122.4° | 120.0° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C7 | C8 | C9 | 111.5° | 109.5° |
| C7 | C8 | N1 | 110.6° | 109.5° |
| C7 | C8 | H8 | 107.2° | 109.4° |
| C8 | C9 | C10 | 111.8° | 109.4° |
| C9 | C8 | N1 | 112.3° | 109.5° |
| C8 | C9 | H10 | 108.9° | 109.5° |
| C8 | C9 | H9 | 108.9° | 109.5° |
| C9 | C8 | H8 | 107.0° | 109.5° |
| C9 | C10 | O1 | 115.5° | 120.0° |
| C9 | C10 | O3 | 117.7° | 120.0° |
| C10 | C9 | H10 | 108.9° | 109.4° |
| C10 | C9 | H9 | 108.9° | 109.5° |
| C8 | N1 | C11 | 124.0° | 120.0° |
| N1 | C8 | H8 | 108.0° | 109.5° |
| C8 | N1 | H11 | 118.0° | 120.0° |
| O1 | C10 | O3 | 126.8° | 120.0° |
| C10 | O3 | H16 | 109.5° | 116.9° |
| N1 | C11 | O2 | 121.9° | 120.0° |
| N1 | C11 | C12 | 117.4° | 120.0° |
| C11 | N1 | H11 | 118.0° | 120.0° |
| O2 | C11 | C12 | 120.7° | 120.0° |
| C11 | C12 | N2 | 120.3° | 120.9° |
| C11 | C12 | C15 | 120.7° | 120.9° |
| C13 | N2 | C12 | 118.9° | 121.1° |
| N2 | C13 | N3 | 129.0° | 122.8° |
| N2 | C13 | H12 | 115.5° | 118.6° |
| N2 | C12 | C15 | 119.0° | 118.2° |
| C13 | N3 | C14 | 111.5° | 120.7° |
| N3 | C13 | H12 | 115.5° | 118.5° |
| C12 | C15 | C14 | 115.3° | 118.6° |
| C12 | C15 | C16 | 136.8° | 135.3° |
| N3 | C14 | C15 | 126.2° | 118.6° |
| N3 | C14 | N4 | 127.8° | 134.4° |
| C14 | C15 | C16 | 107.8° | 106.1° |
| C15 | C14 | N4 | 106.0° | 107.0° |
| C15 | C16 | C17 | 106.6° | 106.9° |
| C15 | C16 | H13 | 126.6° | 126.5° |
| C14 | N4 | C17 | 110.9° | 110.0° |
| C14 | N4 | H15 | 124.6° | 125.0° |
| C16 | C17 | N4 | 108.7° | 110.0° |
| C16 | C17 | H14 | 125.7° | 125.0° |
| C17 | C16 | H13 | 126.7° | 126.6° |
| N4 | C17 | H14 | 125.7° | 125.0° |
| C17 | N4 | H15 | 124.5° | 125.0° |
| H10 | C9 | H9 | 109.5° | 109.5° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.4° |
| H1 | C1 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C3 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | H6 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.1° | 0.1° |
| C4 | C5 | C6 | C7 | 0.2° | 0.2° |
| C5 | C4 | C3 | H4 | 180.0° | 179.7° |
| C4 | C5 | C6 | H7 | 179.8° | 179.7° |
| C3 | C4 | C5 | C6 | 0.1° | 0.1° |
| C4 | C3 | C2 | H4 | 180.0° | 179.8° |
| C4 | C3 | C2 | C7 | 0.2° | 0.2° |
| C4 | C3 | C2 | C1 | 179.9° | 179.8° |
| C3 | C4 | C5 | H6 | 179.9° | 180.0° |
| C5 | C6 | C7 | H7 | 180.0° | 179.5° |
| C5 | C6 | C7 | C2 | 0.4° | 0.5° |
| C5 | C6 | C7 | C8 | 179.1° | 180.0° |
| C6 | C5 | C4 | H5 | 179.9° | 180.0° |
| C3 | C2 | C7 | C6 | 0.5° | 0.5° |
| C3 | C2 | C7 | C1 | 179.7° | 179.9° |
| C3 | C2 | C7 | C8 | 179.0° | 180.0° |
| C3 | C2 | C1 | H3 | 90.1° | 89.9° |
| C3 | C2 | C1 | H1 | 149.8° | 150.0° |
| C3 | C2 | C1 | H2 | 29.9° | 30.0° |
| C2 | C3 | C4 | H5 | 180.0° | 180.0° |
| C6 | C7 | C2 | C8 | 178.6° | 179.5° |
| C6 | C7 | C2 | C1 | 179.9° | 179.5° |
| C6 | C7 | C8 | C9 | 92.2° | 93.0° |
| C6 | C7 | C8 | N1 | 33.5° | 27.0° |
| C7 | C6 | C5 | H6 | 179.8° | 179.7° |
| C6 | C7 | C8 | H8 | 150.9° | 147.0° |
| C2 | C7 | C8 | C9 | 89.2° | 87.5° |
| C2 | C7 | C8 | N1 | 145.1° | 152.5° |
| C7 | C2 | C3 | H4 | 179.8° | 179.9° |
| C2 | C7 | C6 | H7 | 179.5° | 180.0° |
| C7 | C2 | C1 | H3 | 90.2° | 90.0° |
| C7 | C2 | C1 | H1 | 29.8° | 30.1° |
| C7 | C2 | C1 | H2 | 149.8° | 150.1° |
| C2 | C7 | C8 | H8 | 27.6° | 32.6° |
| C1 | C2 | C7 | C8 | 1.3° | 0.0° |
| C1 | C2 | C3 | H4 | 0.1° | 0.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.1° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C7 | C8 | C9 | N1 | 124.7° | 120.0° |
| C7 | C8 | C9 | H8 | 117.0° | 120.0° |
| C7 | C8 | C9 | C10 | 171.1° | 174.4° |
| C7 | C8 | N1 | H8 | 117.0° | 120.0° |
| C7 | C8 | N1 | C11 | 90.5° | 81.9° |
| C8 | C7 | C6 | H7 | 0.9° | 0.5° |
| C7 | C8 | C9 | H10 | 68.5° | 54.4° |
| C7 | C8 | C9 | H9 | 50.8° | 65.6° |
| C7 | C8 | N1 | H11 | 89.5° | 98.1° |
| C8 | C9 | C10 | H10 | 120.3° | 120.0° |
| C8 | C9 | C10 | H9 | 120.4° | 120.0° |
| C9 | C8 | N1 | H8 | 117.7° | 120.0° |
| C8 | C9 | C10 | O1 | 127.2° | 4.8° |
| C8 | C9 | C10 | O3 | 53.3° | 175.2° |
| C9 | C8 | N1 | C11 | 144.3° | 158.1° |
| C8 | C9 | H10 | H9 | 118.9° | 120.1° |
| C9 | C8 | N1 | H11 | 35.7° | 21.9° |
| C10 | C9 | C8 | N1 | 64.2° | 65.6° |
| C9 | C10 | O1 | O3 | 179.5° | 180.0° |
| C10 | C9 | H10 | H9 | 118.9° | 120.0° |
| C10 | C9 | C8 | H8 | 54.1° | 54.4° |
| C9 | C10 | O3 | H16 | 179.5° | 180.0° |
| C8 | N1 | C11 | H11 | 180.0° | 180.0° |
| C8 | N1 | C11 | O2 | 0.6° | 5.1° |
| C8 | N1 | C11 | C12 | 179.4° | 175.0° |
| N1 | C8 | C9 | H10 | 56.2° | 174.4° |
| N1 | C8 | C9 | H9 | 175.5° | 54.4° |
| O1 | C10 | C9 | H10 | 6.8° | 124.8° |
| O1 | C10 | C9 | H9 | 112.5° | 115.2° |
| O1 | C10 | O3 | H16 | 0.0° | 0.0° |
| O3 | C10 | C9 | H10 | 173.6° | 55.3° |
| O3 | C10 | C9 | H9 | 67.1° | 64.8° |
| N1 | C11 | O2 | C12 | 179.9° | 180.0° |
| N1 | C11 | C12 | N2 | 4.8° | 0.0° |
| N1 | C11 | C12 | C15 | 174.3° | 180.0° |
| C11 | N1 | C8 | H8 | 26.5° | 38.0° |
| O2 | C11 | C12 | N2 | 175.2° | 180.0° |
| O2 | C11 | C12 | C15 | 5.7° | 0.0° |
| O2 | C11 | N1 | H11 | 179.4° | 175.0° |
| C11 | C12 | N2 | C13 | 179.7° | 180.0° |
| C11 | C12 | N2 | C15 | 179.1° | 180.0° |
| C11 | C12 | C15 | C14 | 179.4° | 180.0° |
| C11 | C12 | C15 | C16 | 0.8° | 0.0° |
| C12 | C11 | N1 | H11 | 0.6° | 5.0° |
| N2 | C13 | N3 | H12 | 180.0° | 179.9° |
| C13 | N2 | C12 | C15 | 1.2° | 0.0° |
| N2 | C13 | N3 | C14 | 0.7° | 0.0° |
| C12 | N2 | C13 | N3 | 0.8° | 0.0° |
| N2 | C12 | C15 | C14 | 1.4° | 0.0° |
| N2 | C12 | C15 | C16 | 179.9° | 180.0° |
| C12 | N2 | C13 | H12 | 179.2° | 179.9° |
| C13 | N3 | C14 | C15 | 1.1° | 0.0° |
| C13 | N3 | C14 | N4 | 179.6° | 180.0° |
| C12 | C15 | C14 | N3 | 1.5° | 0.0° |
| C12 | C15 | C14 | C16 | 179.0° | 180.0° |
| C12 | C15 | C14 | N4 | 179.7° | 180.0° |
| C12 | C15 | C16 | C17 | 178.9° | 180.0° |
| C12 | C15 | C16 | H13 | 1.1° | 0.0° |
| N3 | C14 | C15 | N4 | 178.8° | 180.0° |
| N3 | C14 | C15 | C16 | 179.5° | 180.0° |
| N3 | C14 | N4 | C17 | 179.6° | 180.0° |
| C14 | N3 | C13 | H12 | 179.3° | 179.9° |
| N3 | C14 | N4 | H15 | 0.4° | 0.1° |
| C14 | C15 | C16 | C17 | 0.2° | 0.0° |
| C15 | C14 | N4 | C17 | 0.9° | 0.1° |
| C14 | C15 | C16 | H13 | 179.8° | 180.0° |
| C15 | C14 | N4 | H15 | 179.1° | 179.9° |
| C16 | C15 | C14 | N4 | 0.7° | 0.0° |
| C15 | C16 | C17 | H13 | 180.0° | 180.0° |
| C15 | C16 | C17 | N4 | 0.3° | 0.0° |
| C15 | C16 | C17 | H14 | 179.7° | 180.0° |
| C14 | N4 | C17 | C16 | 0.8° | 0.1° |
| C14 | N4 | C17 | H15 | 180.0° | 179.9° |
| C14 | N4 | C17 | H14 | 179.2° | 180.0° |
| C16 | C17 | N4 | H14 | 180.0° | 179.9° |
| C16 | C17 | N4 | H15 | 179.3° | 179.9° |
| N4 | C17 | C16 | H13 | 179.7° | 180.0° |
| H4 | C3 | C4 | H5 | 0.0° | 0.2° |
| H7 | C6 | C5 | H6 | 0.2° | 0.2° |
| H10 | C9 | C8 | H8 | 174.5° | 65.5° |
| H9 | C9 | C8 | H8 | 66.2° | 174.4° |
| H14 | C17 | C16 | H13 | 0.3° | 0.0° |
| H14 | C17 | N4 | H15 | 0.8° | 0.1° |
| H3 | C1 | H1 | H2 | 120.0° | 119.9° |
| H5 | C4 | C5 | H6 | 0.1° | 0.1° |
| H8 | C8 | N1 | H11 | 153.4° | 142.0° |
