A1CJX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C12 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C4 | sing | 1.51Å | 1.53Å | |
| C2 | C4 | sing | 1.53Å | 1.55Å | |
| C2 | C3 | sing | 1.51Å | 1.53Å | |
| C4 | N1 | sing | 1.46Å | 1.46Å | |
| O3 | C3 | doub | 1.21Å | 1.25Å | |
| N1 | C5 | sing | 1.35Å | 1.35Å | |
| C3 | O1 | sing | 1.34Å | 1.24Å | |
| N2 | C7 | doub | 1.32Å | 1.33Å | Aromatic |
| N2 | C6 | sing | 1.33Å | 1.36Å | Aromatic |
| C7 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.51Å | |
| C5 | O2 | doub | 1.21Å | 1.23Å | |
| C6 | C9 | doub | 1.40Å | 1.42Å | Aromatic |
| N3 | C8 | doub | 1.33Å | 1.36Å | Aromatic |
| C8 | C9 | sing | 1.42Å | 1.42Å | Aromatic |
| C8 | N4 | sing | 1.37Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.46Å | 1.44Å | Aromatic |
| N4 | C11 | sing | 1.37Å | 1.38Å | Aromatic |
| C10 | C11 | doub | 1.35Å | 1.37Å | Aromatic |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | 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 | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| 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 | 118.8° | 120.0° |
| C14 | C15 | C16 | 119.0° | 120.0° |
| C15 | C14 | H12 | 120.6° | 120.0° |
| C14 | C15 | H13 | 120.5° | 120.0° |
| C14 | C13 | C12 | 123.0° | 120.0° |
| C13 | C14 | H12 | 120.6° | 120.0° |
| C14 | C13 | H11 | 118.5° | 120.0° |
| C15 | C16 | C17 | 121.1° | 120.0° |
| C16 | C15 | H13 | 120.5° | 120.0° |
| C15 | C16 | H14 | 119.4° | 120.0° |
| C13 | C12 | C17 | 117.3° | 120.0° |
| C13 | C12 | C4 | 121.5° | 120.0° |
| C12 | C13 | H11 | 118.5° | 120.0° |
| C16 | C17 | C12 | 120.7° | 120.0° |
| C16 | C17 | H15 | 119.7° | 120.0° |
| C17 | C16 | H14 | 119.5° | 120.0° |
| C1 | C2 | C4 | 113.2° | 109.5° |
| C1 | C2 | C3 | 107.6° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C1 | C2 | H4 | 108.3° | 109.5° |
| C17 | C12 | C4 | 121.1° | 120.0° |
| C12 | C17 | H15 | 119.6° | 120.0° |
| C12 | C4 | C2 | 115.7° | 109.5° |
| C12 | C4 | N1 | 108.9° | 109.5° |
| C12 | C4 | H5 | 106.5° | 109.5° |
| C4 | C2 | C3 | 111.0° | 109.4° |
| C2 | C4 | N1 | 111.6° | 109.5° |
| C4 | C2 | H4 | 108.2° | 109.5° |
| C2 | C4 | H5 | 106.3° | 109.5° |
| C2 | C3 | O3 | 118.4° | 120.0° |
| C2 | C3 | O1 | 116.6° | 120.0° |
| C3 | C2 | H4 | 108.4° | 109.5° |
| C4 | N1 | C5 | 126.4° | 120.0° |
| N1 | C4 | H5 | 107.3° | 109.5° |
| C4 | N1 | H6 | 116.7° | 120.0° |
| O3 | C3 | O1 | 125.0° | 120.0° |
| N1 | C5 | C6 | 114.7° | 120.0° |
| N1 | C5 | O2 | 123.9° | 120.0° |
| C5 | N1 | H6 | 116.8° | 120.0° |
| C3 | O1 | H16 | 109.5° | 117.0° |
| C7 | N2 | C6 | 119.2° | 121.1° |
| N2 | C7 | N3 | 129.0° | 122.8° |
| N2 | C7 | H7 | 115.5° | 118.6° |
| N2 | C6 | C5 | 119.0° | 120.9° |
| N2 | C6 | C9 | 118.8° | 118.2° |
| C7 | N3 | C8 | 111.8° | 120.8° |
| N3 | C7 | H7 | 115.5° | 118.6° |
| C6 | C5 | O2 | 121.4° | 120.0° |
| C5 | C6 | C9 | 122.2° | 120.9° |
| C6 | C9 | C8 | 114.9° | 118.5° |
| C6 | C9 | C10 | 137.5° | 135.3° |
| N3 | C8 | C9 | 126.2° | 118.5° |
| N3 | C8 | N4 | 127.5° | 134.5° |
| C9 | C8 | N4 | 106.2° | 106.9° |
| C8 | C9 | C10 | 107.5° | 106.2° |
| C8 | N4 | C11 | 110.5° | 110.0° |
| C8 | N4 | H10 | 124.7° | 124.9° |
| C9 | C10 | C11 | 106.6° | 106.9° |
| C9 | C10 | H8 | 126.7° | 126.6° |
| N4 | C11 | C10 | 109.1° | 110.0° |
| N4 | C11 | H9 | 125.5° | 125.0° |
| C11 | N4 | H10 | 124.7° | 125.0° |
| C11 | C10 | H8 | 126.7° | 126.6° |
| C10 | C11 | H9 | 125.5° | 125.0° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H1 | 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° | 179.2° |
| C14 | C15 | C16 | H13 | 180.0° | 179.3° |
| C15 | C14 | C13 | C12 | 0.1° | 0.5° |
| C14 | C15 | C16 | C17 | 0.1° | 0.5° |
| C15 | C14 | C13 | H11 | 179.9° | 179.4° |
| C14 | C15 | C16 | H14 | 179.9° | 180.0° |
| C13 | C14 | C15 | C16 | 0.2° | 0.8° |
| C14 | C13 | C12 | H11 | 180.0° | 179.9° |
| C14 | C13 | C12 | C17 | 0.4° | 0.1° |
| C14 | C13 | C12 | C4 | 178.8° | 179.7° |
| C13 | C14 | C15 | H13 | 179.8° | 180.0° |
| C15 | C16 | C17 | H14 | 180.0° | 179.5° |
| C15 | C16 | C17 | C12 | 0.2° | 0.1° |
| C16 | C15 | C14 | H12 | 179.8° | 180.0° |
| C15 | C16 | C17 | H15 | 179.8° | 180.0° |
| C13 | C12 | C17 | C16 | 0.5° | 0.3° |
| C13 | C12 | C17 | C4 | 178.3° | 179.7° |
| C13 | C12 | C4 | C2 | 89.0° | 79.7° |
| C13 | C12 | C4 | N1 | 37.6° | 40.3° |
| C12 | C13 | C14 | H12 | 180.0° | 179.7° |
| C13 | C12 | C17 | H15 | 179.5° | 179.7° |
| C13 | C12 | C4 | H5 | 153.1° | 160.3° |
| C16 | C17 | C12 | H15 | 180.0° | 179.9° |
| C16 | C17 | C12 | C4 | 178.9° | 180.0° |
| C17 | C16 | C15 | H13 | 179.9° | 179.8° |
| C1 | C2 | C4 | C12 | 45.6° | 60.0° |
| C1 | C2 | C4 | C3 | 121.2° | 120.0° |
| C1 | C2 | C4 | H4 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 117.0° | 120.0° |
| C1 | C2 | C4 | N1 | 170.9° | 180.0° |
| C1 | C2 | C3 | O3 | 110.8° | 0.1° |
| C1 | C2 | C3 | O1 | 68.5° | 180.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C1 | C2 | C4 | H5 | 72.4° | 60.0° |
| C17 | C12 | C4 | C2 | 92.7° | 100.0° |
| C17 | C12 | C4 | N1 | 140.6° | 140.0° |
| C17 | C12 | C13 | H11 | 179.6° | 180.0° |
| C12 | C17 | C16 | H14 | 179.7° | 179.4° |
| C17 | C12 | C4 | H5 | 25.2° | 20.0° |
| C12 | C4 | C2 | N1 | 125.3° | 120.0° |
| C12 | C4 | C2 | H5 | 118.0° | 120.0° |
| C12 | C4 | C2 | C3 | 166.7° | 180.0° |
| C12 | C4 | N1 | H5 | 115.0° | 120.0° |
| C12 | C4 | N1 | C5 | 112.4° | 155.0° |
| C4 | C12 | C17 | H15 | 1.1° | 0.0° |
| C4 | C12 | C13 | H11 | 1.2° | 0.3° |
| C12 | C4 | C2 | H4 | 74.5° | 60.0° |
| C12 | C4 | N1 | H6 | 67.6° | 25.0° |
| C4 | C2 | C3 | H4 | 118.6° | 120.0° |
| C2 | C4 | N1 | H5 | 116.1° | 120.0° |
| C4 | C2 | C3 | O3 | 124.8° | 120.1° |
| C2 | C4 | N1 | C5 | 118.6° | 85.0° |
| C4 | C2 | C3 | O1 | 55.9° | 60.1° |
| C4 | C2 | C1 | H2 | 180.0° | 60.0° |
| C4 | C2 | C1 | H3 | 60.0° | 180.0° |
| C4 | C2 | C1 | H1 | 60.0° | 60.0° |
| C2 | C4 | N1 | H6 | 61.3° | 95.0° |
| C3 | C2 | C4 | N1 | 67.9° | 60.0° |
| C2 | C3 | O3 | O1 | 179.2° | 179.9° |
| C3 | C2 | C1 | H2 | 57.0° | 59.9° |
| C3 | C2 | C1 | H3 | 177.0° | 60.0° |
| C3 | C2 | C1 | H1 | 63.0° | 180.0° |
| C3 | C2 | C4 | H5 | 48.8° | 60.0° |
| C2 | C3 | O1 | H16 | 179.2° | 180.0° |
| C4 | N1 | C5 | H6 | 180.0° | 180.0° |
| C4 | N1 | C5 | C6 | 178.9° | 180.0° |
| C4 | N1 | C5 | O2 | 2.0° | 0.0° |
| N1 | C4 | C2 | H4 | 50.8° | 60.0° |
| O3 | C3 | C2 | H4 | 6.2° | 120.0° |
| O3 | C3 | O1 | H16 | 0.0° | 0.1° |
| N1 | C5 | C6 | N2 | 9.5° | 0.0° |
| N1 | C5 | C6 | O2 | 179.1° | 180.0° |
| N1 | C5 | C6 | C9 | 170.0° | 179.9° |
| C5 | N1 | C4 | H5 | 2.5° | 35.0° |
| O1 | C3 | C2 | H4 | 174.6° | 59.9° |
| N2 | C7 | N3 | H7 | 180.0° | 180.0° |
| C7 | N2 | C6 | C5 | 179.1° | 180.0° |
| C7 | N2 | C6 | C9 | 0.4° | 0.0° |
| N2 | C7 | N3 | C8 | 0.5° | 0.0° |
| C6 | N2 | C7 | N3 | 0.1° | 0.0° |
| N2 | C6 | C5 | C9 | 179.5° | 179.9° |
| N2 | C6 | C5 | O2 | 171.5° | 180.0° |
| N2 | C6 | C9 | C8 | 0.3° | 0.0° |
| N2 | C6 | C9 | C10 | 180.0° | 180.0° |
| C6 | N2 | C7 | H7 | 179.9° | 180.0° |
| C7 | N3 | C8 | C9 | 0.6° | 0.0° |
| C7 | N3 | C8 | N4 | 179.7° | 180.0° |
| C5 | C6 | C9 | C8 | 179.2° | 179.9° |
| C5 | C6 | C9 | C10 | 0.5° | 0.1° |
| C6 | C5 | N1 | H6 | 1.1° | 0.0° |
| O2 | C5 | C6 | C9 | 9.0° | 0.0° |
| O2 | C5 | N1 | H6 | 177.9° | 180.0° |
| C6 | C9 | C8 | N3 | 0.2° | 0.0° |
| C6 | C9 | C8 | C10 | 179.8° | 180.0° |
| C6 | C9 | C8 | N4 | 179.4° | 180.0° |
| C6 | C9 | C10 | C11 | 179.9° | 180.0° |
| C6 | C9 | C10 | H8 | 0.1° | 0.1° |
| N3 | C8 | C9 | N4 | 179.3° | 180.0° |
| N3 | C8 | C9 | C10 | 179.6° | 180.0° |
| N3 | C8 | N4 | C11 | 179.8° | 180.0° |
| C8 | N3 | C7 | H7 | 179.5° | 180.0° |
| N3 | C8 | N4 | H10 | 0.2° | 0.1° |
| C9 | C8 | N4 | C11 | 1.0° | 0.0° |
| C8 | C9 | C10 | C11 | 0.3° | 0.0° |
| C8 | C9 | C10 | H8 | 179.7° | 179.9° |
| C9 | C8 | N4 | H10 | 179.1° | 180.0° |
| N4 | C8 | C9 | C10 | 0.4° | 0.0° |
| C8 | N4 | C11 | H10 | 180.0° | 179.9° |
| C8 | N4 | C11 | C10 | 1.2° | 0.0° |
| C8 | N4 | C11 | H9 | 178.8° | 180.0° |
| C9 | C10 | C11 | N4 | 0.9° | 0.0° |
| C9 | C10 | C11 | H8 | 180.0° | 179.9° |
| C9 | C10 | C11 | H9 | 179.1° | 180.0° |
| N4 | C11 | C10 | H9 | 180.0° | 180.0° |
| N4 | C11 | C10 | H8 | 179.1° | 180.0° |
| C10 | C11 | N4 | H10 | 178.8° | 180.0° |
| H12 | C14 | C13 | H11 | 0.0° | 0.2° |
| H12 | C14 | C15 | H13 | 0.2° | 0.8° |
| H15 | C17 | C16 | H14 | 0.3° | 0.5° |
| H2 | C1 | H3 | H1 | 120.0° | 120.1° |
| H2 | C1 | C2 | H4 | 60.0° | 180.0° |
| H3 | C1 | C2 | H4 | 60.0° | 60.0° |
| H1 | C1 | C2 | H4 | 180.0° | 60.0° |
| H8 | C10 | C11 | H9 | 0.9° | 0.0° |
| H9 | C11 | N4 | H10 | 1.2° | 0.0° |
| H13 | C15 | C16 | H14 | 0.1° | 0.8° |
| H4 | C2 | C4 | H5 | 167.6° | 180.0° |
| H5 | C4 | N1 | H6 | 177.4° | 145.0° |
