A1C4I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | N1 | sing | 1.46Å | 1.46Å | |
| C2 | C12 | sing | 1.51Å | 1.50Å | |
| N1 | C3 | sing | 1.47Å | 1.47Å | |
| N1 | C4 | sing | 1.35Å | 1.33Å | |
| C4 | O1 | doub | 1.21Å | 1.23Å | |
| C4 | C5 | sing | 1.49Å | 1.47Å | |
| C5 | O2 | doub | 1.21Å | 1.21Å | |
| C5 | N2 | sing | 1.35Å | 1.34Å | |
| N2 | C6 | sing | 1.40Å | 1.40Å | |
| C6 | C7 | doub | 1.38Å | 1.36Å | Aromatic |
| C6 | C11 | sing | 1.40Å | 1.46Å | Aromatic |
| C7 | N3 | sing | 1.32Å | 1.32Å | Aromatic |
| N3 | C8 | doub | 1.32Å | 1.31Å | Aromatic |
| C8 | N4 | sing | 1.39Å | 1.38Å | |
| C8 | C9 | sing | 1.41Å | 1.46Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.38Å | Aromatic |
| C9 | C11 | doub | 1.41Å | 1.47Å | Aromatic |
| C10 | N5 | doub | 1.30Å | 1.34Å | Aromatic |
| N5 | N6 | sing | 1.40Å | 1.39Å | Aromatic |
| N6 | C11 | sing | 1.37Å | 1.32Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C18 | sing | 1.51Å | 1.49Å | |
| C16 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
| C18 | F1 | sing | 1.40Å | 1.40Å | |
| C18 | F2 | sing | 1.40Å | 1.39Å | |
| C18 | F3 | sing | 1.40Å | 1.40Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| N4 | H10 | sing | 0.97Å | 1.00Å | |
| N4 | H11 | sing | 0.97Å | 1.00Å | |
| N6 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N1 | 105.2° | 109.5° |
| C1 | C2 | C12 | 110.6° | 109.4° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 109.1° | 109.5° |
| N1 | C2 | C12 | 112.2° | 109.5° |
| C2 | N1 | C3 | 123.1° | 120.0° |
| C2 | N1 | C4 | 115.7° | 120.0° |
| N1 | C2 | H4 | 110.1° | 109.5° |
| C2 | C12 | C13 | 119.5° | 120.0° |
| C2 | C12 | C17 | 118.3° | 120.0° |
| C12 | C2 | H4 | 109.6° | 109.4° |
| C3 | N1 | C4 | 121.1° | 120.0° |
| N1 | C3 | H5 | 109.5° | 109.5° |
| N1 | C3 | H6 | 109.5° | 109.5° |
| N1 | C3 | H7 | 109.5° | 109.5° |
| N1 | C4 | O1 | 120.9° | 120.0° |
| N1 | C4 | C5 | 120.4° | 120.0° |
| O1 | C4 | C5 | 118.7° | 120.0° |
| C4 | C5 | O2 | 116.7° | 120.0° |
| C4 | C5 | N2 | 120.1° | 120.0° |
| O2 | C5 | N2 | 123.2° | 120.0° |
| C5 | N2 | C6 | 126.2° | 120.0° |
| C5 | N2 | H8 | 116.9° | 120.1° |
| N2 | C6 | C7 | 121.2° | 120.6° |
| N2 | C6 | C11 | 120.0° | 120.5° |
| C6 | N2 | H8 | 116.9° | 119.9° |
| C7 | C6 | C11 | 118.7° | 118.9° |
| C6 | C7 | N3 | 123.2° | 121.4° |
| C6 | C7 | H9 | 118.4° | 119.3° |
| C6 | C11 | C9 | 116.8° | 118.4° |
| C6 | C11 | N6 | 135.5° | 134.9° |
| C7 | N3 | C8 | 123.9° | 122.4° |
| N3 | C7 | H9 | 118.4° | 119.3° |
| N3 | C8 | N4 | 118.9° | 119.9° |
| N3 | C8 | C9 | 119.8° | 120.2° |
| N4 | C8 | C9 | 121.3° | 119.9° |
| C8 | N4 | H10 | 109.5° | 120.0° |
| C8 | N4 | H11 | 109.5° | 120.0° |
| C8 | C9 | C10 | 136.6° | 134.4° |
| C8 | C9 | C11 | 117.5° | 118.8° |
| C10 | C9 | C11 | 105.9° | 106.9° |
| C9 | C10 | N5 | 108.1° | 108.6° |
| C9 | C10 | H12 | 125.9° | 125.7° |
| C9 | C11 | N6 | 107.7° | 106.7° |
| C10 | N5 | N6 | 109.9° | 109.6° |
| N5 | C10 | H12 | 126.0° | 125.6° |
| N5 | N6 | C11 | 108.5° | 108.1° |
| N5 | N6 | H13 | 125.8° | 125.9° |
| C11 | N6 | H13 | 125.8° | 126.0° |
| C13 | C12 | C17 | 122.2° | 120.0° |
| C12 | C13 | C14 | 118.9° | 120.0° |
| C12 | C13 | H14 | 120.5° | 120.0° |
| C12 | C17 | C16 | 119.0° | 120.0° |
| C12 | C17 | H17 | 120.5° | 120.0° |
| C13 | C14 | C15 | 118.7° | 120.0° |
| C14 | C13 | H14 | 120.5° | 120.0° |
| C13 | C14 | H15 | 120.7° | 120.0° |
| C14 | C15 | C16 | 122.2° | 120.0° |
| C14 | C15 | C18 | 119.5° | 120.0° |
| C15 | C14 | H15 | 120.6° | 120.0° |
| C16 | C15 | C18 | 118.3° | 120.0° |
| C15 | C16 | C17 | 119.0° | 120.1° |
| C15 | C16 | H16 | 120.5° | 120.0° |
| C15 | C18 | F1 | 107.9° | 109.5° |
| C15 | C18 | F2 | 109.8° | 109.4° |
| C15 | C18 | F3 | 107.0° | 109.5° |
| C16 | C17 | H17 | 120.5° | 120.0° |
| C17 | C16 | H16 | 120.5° | 120.0° |
| F1 | C18 | F2 | 109.2° | 109.5° |
| F1 | C18 | F3 | 112.3° | 109.5° |
| F2 | C18 | F3 | 110.6° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.4° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.4° |
| H5 | C3 | H7 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H10 | N4 | H11 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N1 | C12 | 120.3° | 120.0° |
| C1 | C2 | N1 | H4 | 117.4° | 120.1° |
| C1 | C2 | C12 | H4 | 120.3° | 119.9° |
| C1 | C2 | N1 | C3 | 72.5° | 53.6° |
| C1 | C2 | N1 | C4 | 105.0° | 126.6° |
| C1 | C2 | C12 | C13 | 22.8° | 59.4° |
| C1 | C2 | C12 | C17 | 157.0° | 120.7° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| N1 | C2 | C12 | H4 | 122.6° | 120.0° |
| C2 | N1 | C3 | C4 | 177.4° | 179.7° |
| C2 | N1 | C4 | O1 | 1.5° | 5.4° |
| C2 | N1 | C4 | C5 | 176.5° | 174.6° |
| N1 | C2 | C12 | C13 | 94.3° | 179.4° |
| N1 | C2 | C12 | C17 | 85.9° | 0.6° |
| N1 | C2 | C1 | H1 | 180.0° | 60.0° |
| N1 | C2 | C1 | H2 | 60.0° | 180.0° |
| N1 | C2 | C1 | H3 | 60.0° | 60.0° |
| C2 | N1 | C3 | H5 | 180.0° | 122.4° |
| C2 | N1 | C3 | H6 | 60.0° | 2.4° |
| C2 | N1 | C3 | H7 | 60.0° | 117.6° |
| C12 | C2 | N1 | C3 | 47.7° | 66.4° |
| C12 | C2 | N1 | C4 | 134.7° | 113.4° |
| C2 | C12 | C13 | C17 | 179.8° | 179.9° |
| C2 | C12 | C13 | C14 | 179.6° | 180.0° |
| C2 | C12 | C17 | C16 | 179.9° | 179.5° |
| C2 | C12 | C13 | H14 | 0.3° | 0.3° |
| C2 | C12 | C17 | H17 | 0.0° | 0.1° |
| C12 | C2 | C1 | H1 | 58.7° | 180.0° |
| C12 | C2 | C1 | H2 | 61.3° | 60.0° |
| C12 | C2 | C1 | H3 | 178.7° | 60.0° |
| C3 | N1 | C4 | O1 | 179.1° | 174.8° |
| C3 | N1 | C4 | C5 | 1.1° | 5.2° |
| C3 | N1 | C2 | H4 | 170.0° | 173.7° |
| N1 | C3 | H5 | H6 | 120.0° | 120.0° |
| N1 | C3 | H5 | H7 | 120.0° | 120.0° |
| N1 | C3 | H6 | H7 | 120.0° | 120.0° |
| N1 | C4 | O1 | C5 | 178.0° | 180.0° |
| N1 | C4 | C5 | O2 | 73.3° | 5.1° |
| N1 | C4 | C5 | N2 | 107.0° | 174.9° |
| C4 | N1 | C2 | H4 | 12.4° | 6.6° |
| C4 | N1 | C3 | H5 | 2.6° | 57.9° |
| C4 | N1 | C3 | H6 | 117.4° | 177.9° |
| C4 | N1 | C3 | H7 | 122.6° | 62.1° |
| O1 | C4 | C5 | O2 | 104.7° | 174.9° |
| O1 | C4 | C5 | N2 | 75.0° | 5.1° |
| C4 | C5 | O2 | N2 | 179.7° | 179.9° |
| C4 | C5 | N2 | C6 | 176.6° | 174.9° |
| C4 | C5 | N2 | H8 | 3.4° | 5.0° |
| O2 | C5 | N2 | C6 | 3.1° | 5.1° |
| O2 | C5 | N2 | H8 | 177.0° | 174.9° |
| C5 | N2 | C6 | H8 | 180.0° | 180.0° |
| C5 | N2 | C6 | C7 | 37.0° | 33.3° |
| C5 | N2 | C6 | C11 | 147.3° | 146.7° |
| N2 | C6 | C7 | C11 | 175.7° | 179.9° |
| N2 | C6 | C7 | N3 | 177.8° | 180.0° |
| N2 | C6 | C11 | C9 | 177.2° | 180.0° |
| N2 | C6 | C11 | N6 | 3.5° | 0.1° |
| N2 | C6 | C7 | H9 | 2.2° | 0.1° |
| C6 | C7 | N3 | H9 | 180.0° | 179.9° |
| C6 | C7 | N3 | C8 | 1.2° | 0.1° |
| C7 | C6 | C11 | C9 | 1.4° | 0.0° |
| C7 | C6 | C11 | N6 | 179.3° | 180.0° |
| C7 | C6 | N2 | H8 | 142.9° | 146.6° |
| C11 | C6 | C7 | N3 | 2.0° | 0.1° |
| C6 | C11 | C9 | C8 | 0.2° | 0.0° |
| C6 | C11 | C9 | C10 | 179.7° | 180.0° |
| C6 | C11 | C9 | N6 | 179.4° | 180.0° |
| C6 | C11 | N6 | N5 | 179.5° | 180.0° |
| C11 | C6 | C7 | H9 | 177.9° | 180.0° |
| C11 | C6 | N2 | H8 | 32.7° | 33.3° |
| C6 | C11 | N6 | H13 | 0.5° | 0.1° |
| C7 | N3 | C8 | N4 | 179.8° | 180.0° |
| C7 | N3 | C8 | C9 | 0.2° | 0.0° |
| N3 | C8 | N4 | C9 | 179.6° | 180.0° |
| N3 | C8 | C9 | C10 | 179.5° | 180.0° |
| N3 | C8 | C9 | C11 | 0.7° | 0.1° |
| C8 | N3 | C7 | H9 | 178.8° | 180.0° |
| N3 | C8 | N4 | H10 | 0.0° | 0.1° |
| N3 | C8 | N4 | H11 | 120.0° | 179.9° |
| N4 | C8 | C9 | C10 | 0.1° | 0.0° |
| N4 | C8 | C9 | C11 | 179.7° | 180.0° |
| C8 | N4 | H10 | H11 | 120.0° | 179.9° |
| C8 | C9 | C10 | C11 | 179.8° | 179.9° |
| C8 | C9 | C10 | N5 | 179.6° | 180.0° |
| C8 | C9 | C11 | N6 | 179.6° | 179.9° |
| C8 | C9 | C10 | H12 | 0.4° | 0.1° |
| C9 | C8 | N4 | H10 | 179.6° | 179.9° |
| C9 | C8 | N4 | H11 | 60.4° | 0.0° |
| C9 | C10 | N5 | H12 | 180.0° | 180.0° |
| C9 | C10 | N5 | N6 | 0.0° | 0.1° |
| C10 | C9 | C11 | N6 | 0.2° | 0.0° |
| C11 | C9 | C10 | N5 | 0.2° | 0.0° |
| C9 | C11 | N6 | N5 | 0.2° | 0.1° |
| C11 | C9 | C10 | H12 | 179.8° | 180.0° |
| C9 | C11 | N6 | H13 | 179.8° | 179.9° |
| C10 | N5 | N6 | C11 | 0.1° | 0.1° |
| C10 | N5 | N6 | H13 | 179.9° | 180.0° |
| N5 | N6 | C11 | H13 | 180.0° | 179.9° |
| N6 | N5 | C10 | H12 | 180.0° | 180.0° |
| C12 | C13 | C14 | H14 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 0.4° | 0.3° |
| C13 | C12 | C17 | C16 | 0.1° | 0.5° |
| C13 | C12 | C17 | H17 | 179.8° | 180.0° |
| C12 | C13 | C14 | H15 | 179.6° | 179.7° |
| C13 | C12 | C2 | H4 | 143.1° | 60.6° |
| C17 | C12 | C13 | C14 | 0.6° | 0.1° |
| C12 | C17 | C16 | C15 | 0.4° | 0.7° |
| C12 | C17 | C16 | H17 | 180.0° | 179.5° |
| C17 | C12 | C13 | H14 | 179.4° | 179.8° |
| C12 | C17 | C16 | H16 | 179.6° | 179.2° |
| C17 | C12 | C2 | H4 | 36.7° | 119.4° |
| C13 | C14 | C15 | H15 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.2° | 0.1° |
| C13 | C14 | C15 | C18 | 179.7° | 179.5° |
| C14 | C15 | C16 | C18 | 179.5° | 179.6° |
| C14 | C15 | C16 | C17 | 0.6° | 0.5° |
| C14 | C15 | C18 | F1 | 138.7° | 90.4° |
| C14 | C15 | C18 | F2 | 19.9° | 29.6° |
| C14 | C15 | C18 | F3 | 100.3° | 149.5° |
| C15 | C14 | C13 | H14 | 179.6° | 179.9° |
| C14 | C15 | C16 | H16 | 179.4° | 179.5° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C16 | C15 | C18 | F1 | 41.8° | 90.0° |
| C16 | C15 | C18 | F2 | 160.7° | 150.0° |
| C16 | C15 | C18 | F3 | 79.2° | 30.0° |
| C15 | C16 | C17 | H17 | 179.6° | 179.7° |
| C16 | C15 | C14 | H15 | 179.8° | 180.0° |
| C18 | C15 | C16 | C17 | 179.9° | 180.0° |
| C15 | C18 | F1 | F2 | 119.2° | 120.0° |
| C15 | C18 | F1 | F3 | 117.7° | 120.0° |
| C15 | C18 | F2 | F3 | 117.9° | 120.0° |
| C18 | C15 | C14 | H15 | 0.3° | 0.4° |
| C18 | C15 | C16 | H16 | 0.1° | 0.1° |
| F1 | C18 | F2 | F3 | 124.0° | 120.0° |
| H14 | C13 | C14 | H15 | 0.4° | 0.0° |
| H17 | C17 | C16 | H16 | 0.4° | 0.3° |
| H1 | C1 | H2 | H3 | 120.0° | 119.9° |
| H1 | C1 | C2 | H4 | 61.9° | 60.1° |
| H2 | C1 | C2 | H4 | 178.1° | 59.9° |
| H3 | C1 | C2 | H4 | 58.1° | 179.9° |
| H5 | C3 | H6 | H7 | 120.0° | 120.0° |
