A1CJ3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.53Å | |
| C7 | C6 | sing | 1.53Å | 1.55Å | |
| C7 | C8 | sing | 1.51Å | 1.53Å | |
| C6 | N1 | sing | 1.47Å | 1.46Å | |
| O3 | C8 | doub | 1.21Å | 1.25Å | |
| C8 | O1 | sing | 1.34Å | 1.25Å | |
| N1 | C9 | sing | 1.35Å | 1.34Å | |
| N2 | C11 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C10 | sing | 1.33Å | 1.35Å | Aromatic |
| C11 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| C9 | C10 | sing | 1.48Å | 1.51Å | |
| C9 | O2 | doub | 1.22Å | 1.23Å | |
| C10 | C13 | doub | 1.40Å | 1.42Å | Aromatic |
| N3 | C12 | doub | 1.33Å | 1.36Å | Aromatic |
| C12 | C13 | sing | 1.42Å | 1.43Å | Aromatic |
| C12 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.46Å | 1.44Å | Aromatic |
| N4 | C15 | sing | 1.37Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.35Å | 1.37Å | Aromatic |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| N4 | H13 | 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) |
| C1 | C2 | C17 | 120.1° | 120.0° |
| C1 | C2 | C3 | 120.5° | 120.0° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C17 | C2 | C3 | 119.4° | 120.0° |
| C2 | C17 | C16 | 120.1° | 120.0° |
| C2 | C17 | H15 | 120.0° | 120.0° |
| C2 | C3 | C4 | 120.6° | 120.1° |
| C2 | C3 | H4 | 119.7° | 120.0° |
| C17 | C16 | C5 | 120.7° | 120.0° |
| C16 | C17 | H15 | 119.9° | 120.0° |
| C17 | C16 | H14 | 119.6° | 120.0° |
| C3 | C4 | C5 | 120.3° | 120.0° |
| C4 | C3 | H4 | 119.7° | 120.0° |
| C3 | C4 | H5 | 119.8° | 120.1° |
| C16 | C5 | C4 | 118.9° | 120.0° |
| C16 | C5 | C6 | 120.2° | 120.0° |
| C5 | C16 | H14 | 119.6° | 120.0° |
| C4 | C5 | C6 | 121.0° | 120.0° |
| C5 | C4 | H5 | 119.8° | 120.0° |
| C5 | C6 | C7 | 113.3° | 109.4° |
| C5 | C6 | N1 | 108.6° | 109.5° |
| C5 | C6 | H6 | 107.9° | 109.4° |
| C6 | C7 | C8 | 116.1° | 109.4° |
| C7 | C6 | N1 | 110.3° | 109.4° |
| C7 | C6 | H6 | 107.7° | 109.5° |
| C6 | C7 | H7 | 107.8° | 109.5° |
| C6 | C7 | H8 | 107.8° | 109.5° |
| C7 | C8 | O3 | 116.0° | 120.0° |
| C7 | C8 | O1 | 118.8° | 120.0° |
| C8 | C7 | H7 | 107.8° | 109.5° |
| C8 | C7 | H8 | 107.8° | 109.4° |
| C6 | N1 | C9 | 126.4° | 120.0° |
| N1 | C6 | H6 | 108.9° | 109.5° |
| C6 | N1 | H9 | 116.8° | 120.0° |
| O3 | C8 | O1 | 125.2° | 120.0° |
| C8 | O1 | H16 | 109.5° | 117.0° |
| N1 | C9 | C10 | 114.7° | 120.0° |
| N1 | C9 | O2 | 123.5° | 120.0° |
| C9 | N1 | H9 | 116.8° | 120.0° |
| C11 | N2 | C10 | 119.6° | 121.1° |
| N2 | C11 | N3 | 129.1° | 122.8° |
| N2 | C11 | H10 | 115.5° | 118.6° |
| N2 | C10 | C9 | 118.5° | 120.9° |
| N2 | C10 | C13 | 118.4° | 118.2° |
| C11 | N3 | C12 | 110.9° | 120.8° |
| N3 | C11 | H10 | 115.4° | 118.6° |
| C10 | C9 | O2 | 121.7° | 120.0° |
| C9 | C10 | C13 | 123.1° | 120.9° |
| C10 | C13 | C12 | 115.2° | 118.6° |
| C10 | C13 | C14 | 137.1° | 135.3° |
| N3 | C12 | C13 | 126.7° | 118.5° |
| N3 | C12 | N4 | 127.2° | 134.5° |
| C13 | C12 | N4 | 106.0° | 107.0° |
| C12 | C13 | C14 | 107.7° | 106.1° |
| C12 | N4 | C15 | 110.5° | 110.0° |
| C12 | N4 | H13 | 124.7° | 125.0° |
| C13 | C14 | C15 | 106.6° | 106.8° |
| C13 | C14 | H11 | 126.7° | 126.6° |
| N4 | C15 | C14 | 109.1° | 110.0° |
| N4 | C15 | H12 | 125.4° | 125.0° |
| C15 | N4 | H13 | 124.7° | 125.0° |
| C15 | C14 | H11 | 126.7° | 126.6° |
| C14 | C15 | H12 | 125.5° | 125.0° |
| H3 | C1 | H2 | 109.4° | 109.4° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C17 | C3 | 179.6° | 179.8° |
| C1 | C2 | C17 | C16 | 179.5° | 179.5° |
| C1 | C2 | C3 | C4 | 180.0° | 180.0° |
| C1 | C2 | C3 | H4 | 0.0° | 0.4° |
| C1 | C2 | C17 | H15 | 0.5° | 0.2° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H2 | H1 | 120.0° | 120.0° |
| C2 | C17 | C16 | H15 | 180.0° | 179.3° |
| C17 | C2 | C3 | C4 | 0.4° | 0.2° |
| C2 | C17 | C16 | C5 | 0.3° | 0.7° |
| C17 | C2 | C3 | H4 | 179.6° | 179.8° |
| C17 | C2 | C1 | H3 | 90.2° | 90.0° |
| C17 | C2 | C1 | H2 | 149.8° | 150.1° |
| C17 | C2 | C1 | H1 | 29.8° | 30.0° |
| C2 | C17 | C16 | H14 | 179.7° | 179.2° |
| C3 | C2 | C17 | C16 | 0.1° | 0.4° |
| C2 | C3 | C4 | H4 | 180.0° | 179.6° |
| C2 | C3 | C4 | C5 | 0.6° | 0.4° |
| C3 | C2 | C17 | H15 | 179.9° | 179.7° |
| C3 | C2 | C1 | H3 | 90.2° | 89.9° |
| C3 | C2 | C1 | H2 | 29.8° | 30.1° |
| C3 | C2 | C1 | H1 | 149.8° | 150.1° |
| C2 | C3 | C4 | H5 | 179.4° | 179.7° |
| C17 | C16 | C5 | H14 | 180.0° | 179.9° |
| C17 | C16 | C5 | C4 | 0.1° | 0.5° |
| C17 | C16 | C5 | C6 | 179.8° | 180.0° |
| C3 | C4 | C5 | C16 | 0.4° | 0.0° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 179.7° | 179.5° |
| C16 | C5 | C4 | C6 | 180.0° | 179.5° |
| C16 | C5 | C6 | C7 | 104.6° | 100.1° |
| C16 | C5 | C6 | N1 | 18.4° | 140.0° |
| C16 | C5 | C6 | H6 | 136.3° | 20.0° |
| C5 | C16 | C17 | H15 | 179.7° | 180.0° |
| C16 | C5 | C4 | H5 | 179.6° | 180.0° |
| C4 | C5 | C6 | C7 | 75.5° | 79.4° |
| C4 | C5 | C6 | N1 | 161.6° | 40.5° |
| C5 | C4 | C3 | H4 | 179.4° | 180.0° |
| C4 | C5 | C6 | H6 | 43.7° | 160.5° |
| C4 | C5 | C16 | H14 | 179.9° | 179.4° |
| C5 | C6 | C7 | N1 | 122.0° | 120.0° |
| C5 | C6 | C7 | H6 | 119.3° | 120.0° |
| C5 | C6 | C7 | C8 | 154.4° | 174.4° |
| C5 | C6 | N1 | H6 | 117.3° | 120.0° |
| C5 | C6 | N1 | C9 | 110.6° | 88.5° |
| C6 | C5 | C16 | H14 | 0.1° | 0.1° |
| C6 | C5 | C4 | H5 | 0.3° | 0.5° |
| C5 | C6 | C7 | H7 | 84.6° | 65.6° |
| C5 | C6 | C7 | H8 | 33.5° | 54.4° |
| C5 | C6 | N1 | H9 | 69.4° | 91.6° |
| C6 | C7 | C8 | H7 | 121.0° | 120.0° |
| C6 | C7 | C8 | H8 | 121.0° | 120.0° |
| C7 | C6 | N1 | H6 | 118.0° | 120.1° |
| C6 | C7 | C8 | O3 | 127.2° | 5.5° |
| C6 | C7 | C8 | O1 | 54.5° | 174.5° |
| C7 | C6 | N1 | C9 | 124.7° | 151.6° |
| C6 | C7 | H7 | H8 | 117.0° | 120.0° |
| C7 | C6 | N1 | H9 | 55.3° | 28.4° |
| C8 | C7 | C6 | N1 | 83.6° | 65.7° |
| C7 | C8 | O3 | O1 | 178.2° | 180.0° |
| C8 | C7 | C6 | H6 | 35.2° | 54.4° |
| C8 | C7 | H7 | H8 | 117.0° | 120.0° |
| C7 | C8 | O1 | H16 | 178.2° | 180.0° |
| C6 | N1 | C9 | H9 | 180.0° | 180.0° |
| C6 | N1 | C9 | C10 | 178.1° | 175.2° |
| C6 | N1 | C9 | O2 | 1.2° | 4.9° |
| N1 | C6 | C7 | H7 | 37.4° | 54.4° |
| N1 | C6 | C7 | H8 | 155.4° | 174.4° |
| O3 | C8 | C7 | H7 | 6.2° | 125.5° |
| O3 | C8 | C7 | H8 | 111.8° | 114.5° |
| O3 | C8 | O1 | H16 | 0.0° | 0.1° |
| O1 | C8 | C7 | H7 | 175.4° | 54.4° |
| O1 | C8 | C7 | H8 | 66.5° | 65.6° |
| N1 | C9 | C10 | N2 | 16.2° | 0.1° |
| N1 | C9 | C10 | O2 | 179.3° | 179.9° |
| N1 | C9 | C10 | C13 | 164.3° | 180.0° |
| C9 | N1 | C6 | H6 | 6.7° | 31.5° |
| N2 | C11 | N3 | H10 | 180.0° | 180.0° |
| C11 | N2 | C10 | C9 | 179.5° | 180.0° |
| C11 | N2 | C10 | C13 | 0.0° | 0.1° |
| N2 | C11 | N3 | C12 | 0.7° | 0.0° |
| C10 | N2 | C11 | N3 | 0.7° | 0.0° |
| N2 | C10 | C9 | C13 | 179.4° | 179.9° |
| N2 | C10 | C9 | O2 | 163.1° | 180.0° |
| N2 | C10 | C13 | C12 | 0.6° | 0.1° |
| N2 | C10 | C13 | C14 | 179.9° | 180.0° |
| C10 | N2 | C11 | H10 | 179.2° | 180.0° |
| C11 | N3 | C12 | C13 | 0.1° | 0.0° |
| C11 | N3 | C12 | N4 | 179.8° | 180.0° |
| C9 | C10 | C13 | C12 | 179.9° | 180.0° |
| C9 | C10 | C13 | C14 | 0.7° | 0.1° |
| C10 | C9 | N1 | H9 | 1.9° | 4.8° |
| O2 | C9 | C10 | C13 | 16.4° | 0.1° |
| O2 | C9 | N1 | H9 | 178.8° | 175.1° |
| C10 | C13 | C12 | N3 | 0.7° | 0.0° |
| C10 | C13 | C12 | C14 | 179.5° | 179.9° |
| C10 | C13 | C12 | N4 | 179.5° | 180.0° |
| C10 | C13 | C14 | C15 | 179.5° | 180.0° |
| C10 | C13 | C14 | H11 | 0.5° | 0.1° |
| N3 | C12 | C13 | N4 | 179.8° | 180.0° |
| N3 | C12 | C13 | C14 | 179.8° | 180.0° |
| N3 | C12 | N4 | C15 | 179.6° | 180.0° |
| C12 | N3 | C11 | H10 | 179.3° | 180.0° |
| N3 | C12 | N4 | H13 | 0.3° | 0.0° |
| C13 | C12 | N4 | C15 | 0.1° | 0.0° |
| C12 | C13 | C14 | C15 | 0.2° | 0.1° |
| C12 | C13 | C14 | H11 | 179.7° | 179.9° |
| C13 | C12 | N4 | H13 | 179.9° | 180.0° |
| N4 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | N4 | C15 | H13 | 180.0° | 180.0° |
| C12 | N4 | C15 | C14 | 0.3° | 0.1° |
| C12 | N4 | C15 | H12 | 179.7° | 179.9° |
| C13 | C14 | C15 | N4 | 0.3° | 0.1° |
| C13 | C14 | C15 | H11 | 180.0° | 179.9° |
| C13 | C14 | C15 | H12 | 179.7° | 179.9° |
| N4 | C15 | C14 | H12 | 180.0° | 180.0° |
| N4 | C15 | C14 | H11 | 179.7° | 180.0° |
| C14 | C15 | N4 | H13 | 179.8° | 179.9° |
| H4 | C3 | C4 | H5 | 0.6° | 0.0° |
| H6 | C6 | C7 | H7 | 156.1° | 174.4° |
| H6 | C6 | C7 | H8 | 85.8° | 65.6° |
| H6 | C6 | N1 | H9 | 173.3° | 148.4° |
| H11 | C14 | C15 | H12 | 0.3° | 0.0° |
| H15 | C17 | C16 | H14 | 0.3° | 0.1° |
| H3 | C1 | H2 | H1 | 120.0° | 120.0° |
| H12 | C15 | N4 | H13 | 0.2° | 0.1° |
