A1CJ4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.42Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C12 | C17 | sing | 1.38Å | 1.42Å | Aromatic |
| C12 | C2 | sing | 1.51Å | 1.55Å | |
| C3 | C2 | sing | 1.53Å | 1.56Å | |
| C3 | C4 | sing | 1.51Å | 1.54Å | |
| C2 | N1 | sing | 1.46Å | 1.46Å | |
| O3 | C4 | doub | 1.21Å | 1.26Å | |
| C4 | O1 | sing | 1.34Å | 1.25Å | |
| O2 | C5 | doub | 1.22Å | 1.22Å | |
| N1 | C5 | sing | 1.35Å | 1.33Å | |
| C5 | C6 | sing | 1.48Å | 1.48Å | |
| C6 | N2 | doub | 1.33Å | 1.35Å | Aromatic |
| C6 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C9 | sing | 1.46Å | 1.43Å | Aromatic |
| C10 | C11 | doub | 1.35Å | 1.37Å | Aromatic |
| N2 | C7 | sing | 1.32Å | 1.33Å | Aromatic |
| C9 | C8 | doub | 1.41Å | 1.41Å | Aromatic |
| C11 | N4 | sing | 1.37Å | 1.39Å | Aromatic |
| C7 | N3 | doub | 1.32Å | 1.33Å | Aromatic |
| C8 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C8 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| N4 | H10 | sing | 0.97Å | 1.00Å | |
| O1 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 120.1° | 120.0° |
| C14 | C15 | C16 | 119.4° | 120.0° |
| C15 | C14 | H12 | 120.0° | 120.0° |
| C14 | C15 | H13 | 120.3° | 120.0° |
| C14 | C13 | C12 | 121.5° | 120.0° |
| C13 | C14 | H12 | 120.0° | 120.0° |
| C14 | C13 | H11 | 119.3° | 120.0° |
| C15 | C16 | C17 | 120.4° | 120.0° |
| C16 | C15 | H13 | 120.3° | 120.0° |
| C15 | C16 | H14 | 119.8° | 120.0° |
| C13 | C12 | C17 | 117.3° | 120.0° |
| C13 | C12 | C2 | 122.1° | 120.0° |
| C12 | C13 | H11 | 119.2° | 120.0° |
| C16 | C17 | C12 | 121.2° | 120.0° |
| C16 | C17 | H15 | 119.4° | 120.0° |
| C17 | C16 | H14 | 119.8° | 120.0° |
| C1 | C2 | C12 | 113.1° | 109.5° |
| C1 | C2 | C3 | 109.4° | 109.5° |
| C1 | C2 | N1 | 108.4° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C17 | C12 | C2 | 120.5° | 120.0° |
| C12 | C17 | H15 | 119.4° | 120.0° |
| C12 | C2 | C3 | 117.4° | 109.5° |
| C12 | C2 | N1 | 103.2° | 109.5° |
| C2 | C3 | C4 | 114.8° | 109.5° |
| C3 | C2 | N1 | 104.3° | 109.5° |
| C2 | C3 | H5 | 108.1° | 109.5° |
| C2 | C3 | H4 | 108.1° | 109.5° |
| C3 | C4 | O3 | 120.4° | 120.0° |
| C3 | C4 | O1 | 115.3° | 120.0° |
| C4 | C3 | H5 | 108.1° | 109.4° |
| C4 | C3 | H4 | 108.1° | 109.5° |
| C2 | N1 | C5 | 127.1° | 120.0° |
| C2 | N1 | H6 | 116.4° | 120.0° |
| O3 | C4 | O1 | 124.3° | 120.0° |
| C4 | O1 | H16 | 109.5° | 117.0° |
| O2 | C5 | N1 | 124.2° | 120.0° |
| O2 | C5 | C6 | 121.9° | 120.0° |
| N1 | C5 | C6 | 113.8° | 120.0° |
| C5 | N1 | H6 | 116.4° | 120.0° |
| C5 | C6 | N2 | 118.6° | 120.9° |
| C5 | C6 | C9 | 121.8° | 120.9° |
| N2 | C6 | C9 | 119.6° | 118.2° |
| C6 | N2 | C7 | 119.6° | 121.1° |
| C6 | C9 | C10 | 137.4° | 135.2° |
| C6 | C9 | C8 | 114.3° | 118.6° |
| C9 | C10 | C11 | 106.0° | 106.8° |
| C10 | C9 | C8 | 108.3° | 106.2° |
| C9 | C10 | H8 | 127.0° | 126.6° |
| C10 | C11 | N4 | 109.5° | 110.0° |
| C11 | C10 | H8 | 127.0° | 126.5° |
| C10 | C11 | H9 | 125.2° | 125.0° |
| N2 | C7 | N3 | 127.1° | 122.9° |
| N2 | C7 | H7 | 116.5° | 118.5° |
| C9 | C8 | N4 | 106.6° | 107.0° |
| C9 | C8 | N3 | 126.5° | 118.5° |
| C11 | N4 | C8 | 109.6° | 110.0° |
| N4 | C11 | H9 | 125.3° | 125.1° |
| C11 | N4 | H10 | 125.2° | 125.0° |
| C7 | N3 | C8 | 112.9° | 120.7° |
| N3 | C7 | H7 | 116.5° | 118.6° |
| N4 | C8 | N3 | 126.9° | 134.4° |
| C8 | N4 | H10 | 125.2° | 125.0° |
| H5 | C3 | H4 | 109.4° | 109.5° |
| H2 | C1 | H1 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H12 | 180.0° | 179.1° |
| C14 | C15 | C16 | H13 | 180.0° | 179.1° |
| C15 | C14 | C13 | C12 | 0.9° | 0.6° |
| C14 | C15 | C16 | C17 | 0.1° | 0.6° |
| C15 | C14 | C13 | H11 | 179.1° | 179.4° |
| C14 | C15 | C16 | H14 | 179.9° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.9° |
| C14 | C13 | C12 | H11 | 180.0° | 180.0° |
| C14 | C13 | C12 | C17 | 2.1° | 0.0° |
| C14 | C13 | C12 | C2 | 178.6° | 179.7° |
| C13 | C14 | C15 | H13 | 179.9° | 180.0° |
| C15 | C16 | C17 | H14 | 180.0° | 179.4° |
| C15 | C16 | C17 | C12 | 1.3° | 0.0° |
| C16 | C15 | C14 | H12 | 179.9° | 180.0° |
| C15 | C16 | C17 | H15 | 178.6° | 180.0° |
| C13 | C12 | C17 | C16 | 2.3° | 0.3° |
| C13 | C12 | C2 | C1 | 7.4° | 90.3° |
| C13 | C12 | C17 | C2 | 176.5° | 179.7° |
| C13 | C12 | C2 | C3 | 136.4° | 29.7° |
| C13 | C12 | C2 | N1 | 109.5° | 149.7° |
| C12 | C13 | C14 | H12 | 179.0° | 179.7° |
| C13 | C12 | C17 | H15 | 177.7° | 179.7° |
| C16 | C17 | C12 | H15 | 180.0° | 180.0° |
| C16 | C17 | C12 | C2 | 178.8° | 180.0° |
| C17 | C16 | C15 | H13 | 179.9° | 179.7° |
| C1 | C2 | C12 | C17 | 176.2° | 90.0° |
| C1 | C2 | C12 | C3 | 129.0° | 120.0° |
| C1 | C2 | C12 | N1 | 116.9° | 120.0° |
| C1 | C2 | C3 | N1 | 115.8° | 120.0° |
| C1 | C2 | C3 | C4 | 76.4° | 175.0° |
| C1 | C2 | N1 | C5 | 64.6° | 60.0° |
| C1 | C2 | C3 | H5 | 44.5° | 55.0° |
| C1 | C2 | C3 | H4 | 162.9° | 65.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C1 | C2 | N1 | H6 | 115.4° | 120.0° |
| C17 | C12 | C2 | C3 | 47.2° | 150.0° |
| C17 | C12 | C2 | N1 | 66.8° | 30.0° |
| C17 | C12 | C13 | H11 | 177.9° | 180.0° |
| C12 | C17 | C16 | H14 | 178.7° | 179.4° |
| C12 | C2 | C3 | N1 | 113.5° | 120.0° |
| C12 | C2 | C3 | C4 | 152.9° | 65.0° |
| C12 | C2 | N1 | C5 | 55.6° | 180.0° |
| C12 | C2 | C3 | H5 | 86.3° | 175.0° |
| C12 | C2 | C3 | H4 | 32.1° | 55.0° |
| C2 | C12 | C17 | H15 | 1.2° | 0.0° |
| C12 | C2 | C1 | H2 | 180.0° | 180.0° |
| C12 | C2 | C1 | H1 | 60.0° | 60.0° |
| C12 | C2 | C1 | H3 | 60.0° | 60.0° |
| C2 | C12 | C13 | H11 | 1.4° | 0.3° |
| C12 | C2 | N1 | H6 | 124.3° | 0.0° |
| C2 | C3 | C4 | H5 | 120.8° | 120.0° |
| C2 | C3 | C4 | H4 | 120.8° | 120.0° |
| C2 | C3 | C4 | O3 | 94.7° | 0.0° |
| C2 | C3 | C4 | O1 | 84.0° | 180.0° |
| C3 | C2 | N1 | C5 | 178.9° | 60.0° |
| C2 | C3 | H5 | H4 | 117.5° | 120.0° |
| C3 | C2 | C1 | H2 | 47.0° | 60.0° |
| C3 | C2 | C1 | H1 | 167.0° | 179.9° |
| C3 | C2 | C1 | H3 | 73.0° | 60.1° |
| C3 | C2 | N1 | H6 | 1.1° | 120.0° |
| C4 | C3 | C2 | N1 | 39.5° | 55.0° |
| C3 | C4 | O3 | O1 | 178.7° | 180.0° |
| C4 | C3 | H5 | H4 | 117.6° | 120.0° |
| C3 | C4 | O1 | H16 | 178.7° | 180.0° |
| C2 | N1 | C5 | O2 | 4.1° | 0.0° |
| C2 | N1 | C5 | H6 | 180.0° | 180.0° |
| C2 | N1 | C5 | C6 | 178.9° | 180.0° |
| N1 | C2 | C3 | H5 | 160.3° | 65.0° |
| N1 | C2 | C3 | H4 | 81.3° | 175.0° |
| N1 | C2 | C1 | H2 | 66.2° | 60.0° |
| N1 | C2 | C1 | H1 | 53.8° | 60.0° |
| N1 | C2 | C1 | H3 | 173.9° | 180.0° |
| O3 | C4 | C3 | H5 | 26.1° | 120.0° |
| O3 | C4 | C3 | H4 | 144.5° | 120.0° |
| O3 | C4 | O1 | H16 | 0.0° | 0.0° |
| O1 | C4 | C3 | H5 | 155.2° | 60.0° |
| O1 | C4 | C3 | H4 | 36.7° | 60.0° |
| O2 | C5 | N1 | C6 | 177.0° | 179.9° |
| O2 | C5 | C6 | N2 | 159.9° | 180.0° |
| O2 | C5 | C6 | C9 | 20.7° | 0.1° |
| O2 | C5 | N1 | H6 | 176.0° | 180.0° |
| N1 | C5 | C6 | N2 | 23.1° | 0.0° |
| N1 | C5 | C6 | C9 | 156.3° | 180.0° |
| C5 | C6 | N2 | C9 | 179.4° | 179.9° |
| C5 | C6 | C9 | C10 | 0.4° | 0.1° |
| C5 | C6 | N2 | C7 | 179.1° | 180.0° |
| C5 | C6 | C9 | C8 | 178.8° | 180.0° |
| C6 | C5 | N1 | H6 | 1.0° | 0.0° |
| N2 | C6 | C9 | C10 | 179.0° | 180.0° |
| N2 | C6 | C9 | C8 | 0.6° | 0.0° |
| C6 | N2 | C7 | N3 | 0.2° | 0.1° |
| C6 | N2 | C7 | H7 | 179.8° | 180.0° |
| C6 | C9 | C10 | C8 | 178.4° | 180.0° |
| C6 | C9 | C10 | C11 | 179.2° | 180.0° |
| C9 | C6 | N2 | C7 | 0.3° | 0.0° |
| C6 | C9 | C8 | N4 | 179.3° | 180.0° |
| C6 | C9 | C8 | N3 | 0.4° | 0.0° |
| C6 | C9 | C10 | H8 | 0.8° | 0.1° |
| C9 | C10 | C11 | H8 | 180.0° | 179.9° |
| C9 | C10 | C11 | N4 | 0.8° | 0.1° |
| C10 | C9 | C8 | N4 | 0.5° | 0.0° |
| C10 | C9 | C8 | N3 | 179.2° | 180.0° |
| C9 | C10 | C11 | H9 | 179.2° | 180.0° |
| C11 | C10 | C9 | C8 | 0.8° | 0.0° |
| C10 | C11 | N4 | H9 | 180.0° | 180.0° |
| C10 | C11 | N4 | C8 | 0.6° | 0.1° |
| C10 | C11 | N4 | H10 | 179.5° | 180.0° |
| N2 | C7 | N3 | H7 | 180.0° | 180.0° |
| N2 | C7 | N3 | C8 | 0.4° | 0.1° |
| C9 | C8 | N4 | C11 | 0.0° | 0.0° |
| C9 | C8 | N3 | C7 | 0.1° | 0.0° |
| C9 | C8 | N4 | N3 | 179.7° | 180.0° |
| C8 | C9 | C10 | H8 | 179.2° | 180.0° |
| C9 | C8 | N4 | H10 | 180.0° | 179.9° |
| C11 | N4 | C8 | H10 | 180.0° | 179.9° |
| C11 | N4 | C8 | N3 | 179.7° | 180.0° |
| N4 | C11 | C10 | H8 | 179.2° | 180.0° |
| C7 | N3 | C8 | N4 | 179.7° | 179.9° |
| C8 | N4 | C11 | H9 | 179.4° | 180.0° |
| C8 | N3 | C7 | H7 | 179.5° | 180.0° |
| N3 | C8 | N4 | H10 | 0.3° | 0.1° |
| H12 | C14 | C13 | H11 | 1.0° | 0.3° |
| H12 | C14 | C15 | H13 | 0.1° | 0.9° |
| H15 | C17 | C16 | H14 | 1.3° | 0.5° |
| H2 | C1 | H1 | H3 | 120.0° | 120.0° |
| H8 | C10 | C11 | H9 | 0.9° | 0.0° |
| H9 | C11 | N4 | H10 | 0.6° | 0.1° |
| H13 | C15 | C16 | H14 | 0.1° | 0.9° |
