A1C04
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.46Å | |
| C10 | C9 | sing | 1.51Å | 1.53Å | |
| C10 | F1 | sing | 1.40Å | 1.35Å | |
| C10 | F2 | sing | 1.40Å | 1.37Å | |
| C10 | F3 | sing | 1.40Å | 1.38Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C9 | sing | 1.39Å | 1.37Å | Aromatic |
| C12 | N4 | sing | 1.32Å | 1.34Å | Aromatic |
| C13 | C14 | doub | 1.41Å | 1.37Å | Aromatic |
| C13 | C16 | sing | 1.41Å | 1.46Å | Aromatic |
| C13 | C6 | sing | 1.46Å | 1.46Å | Aromatic |
| C14 | N5 | sing | 1.38Å | 1.45Å | |
| C14 | N6 | sing | 1.33Å | 1.35Å | Aromatic |
| C15 | N6 | doub | 1.32Å | 1.38Å | Aromatic |
| C15 | N7 | sing | 1.31Å | 1.36Å | Aromatic |
| C16 | N2 | sing | 1.36Å | 1.43Å | Aromatic |
| C16 | N7 | doub | 1.33Å | 1.31Å | Aromatic |
| C17 | C18 | sing | 1.53Å | 1.55Å | |
| C17 | C5 | sing | 1.53Å | 1.53Å | |
| C18 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | N1 | sing | 1.47Å | 1.45Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | N2 | sing | 1.47Å | 1.49Å | |
| C6 | N3 | doub | 1.31Å | 1.27Å | Aromatic |
| C6 | O1 | sing | 1.36Å | 1.42Å | |
| C7 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| C7 | O1 | sing | 1.36Å | 1.42Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.29Å | Aromatic |
| N1 | H4 | sing | 1.01Å | 1.00Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| N5 | H15 | sing | 0.97Å | 1.00Å | |
| N5 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 110.3° | 111.0° |
| C1 | N1 | H4 | 109.3° | 111.0° |
| N1 | C1 | H3 | 109.5° | 109.5° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H2 | 109.4° | 109.4° |
| C9 | C10 | F1 | 108.6° | 109.5° |
| C9 | C10 | F2 | 110.1° | 109.4° |
| C9 | C10 | F3 | 111.3° | 109.5° |
| C10 | C9 | C11 | 120.3° | 120.8° |
| C10 | C9 | C8 | 122.6° | 120.8° |
| F1 | C10 | F2 | 107.9° | 109.5° |
| F1 | C10 | F3 | 109.6° | 109.5° |
| F2 | C10 | F3 | 109.3° | 109.5° |
| C12 | C11 | C9 | 120.7° | 119.3° |
| C11 | C12 | N4 | 121.5° | 120.9° |
| C12 | C11 | H12 | 119.6° | 120.4° |
| C11 | C12 | H13 | 119.3° | 119.6° |
| C11 | C9 | C8 | 117.1° | 118.4° |
| C9 | C11 | H12 | 119.6° | 120.3° |
| C12 | N4 | C7 | 119.6° | 121.6° |
| N4 | C12 | H13 | 119.2° | 119.5° |
| C14 | C13 | C16 | 116.8° | 118.5° |
| C14 | C13 | C6 | 142.0° | 135.0° |
| C13 | C14 | N5 | 122.8° | 120.9° |
| C13 | C14 | N6 | 119.2° | 118.3° |
| C16 | C13 | C6 | 101.2° | 106.4° |
| C13 | C16 | N2 | 99.9° | 106.8° |
| C13 | C16 | N7 | 122.5° | 118.6° |
| C13 | C6 | N3 | 117.6° | 107.4° |
| C13 | C6 | O1 | 122.8° | 126.2° |
| N5 | C14 | N6 | 117.9° | 120.8° |
| C14 | N5 | H15 | 109.5° | 120.0° |
| C14 | N5 | H14 | 109.5° | 120.0° |
| C14 | N6 | C15 | 122.4° | 121.1° |
| N6 | C15 | N7 | 119.8° | 122.7° |
| N6 | C15 | H16 | 120.1° | 118.7° |
| C15 | N7 | C16 | 119.2° | 120.7° |
| N7 | C15 | H16 | 120.1° | 118.6° |
| N2 | C16 | N7 | 137.6° | 134.6° |
| C16 | N2 | C5 | 117.3° | 125.3° |
| C16 | N2 | N3 | 119.4° | 109.3° |
| C18 | C17 | C5 | 116.2° | 109.5° |
| C17 | C18 | C2 | 114.5° | 109.4° |
| C18 | C17 | H18 | 107.8° | 109.5° |
| C18 | C17 | H17 | 107.8° | 109.5° |
| C17 | C18 | H19 | 108.2° | 109.5° |
| C17 | C18 | H20 | 108.2° | 109.5° |
| C17 | C5 | C4 | 109.5° | 109.5° |
| C17 | C5 | N2 | 106.2° | 109.5° |
| C17 | C5 | H10 | 107.7° | 109.5° |
| C5 | C17 | H18 | 107.7° | 109.5° |
| C5 | C17 | H17 | 107.7° | 109.5° |
| C18 | C2 | C3 | 107.1° | 109.5° |
| C18 | C2 | N1 | 111.7° | 109.4° |
| C2 | C18 | H19 | 108.2° | 109.4° |
| C2 | C18 | H20 | 108.2° | 109.4° |
| C18 | C2 | H5 | 109.7° | 109.5° |
| C3 | C2 | N1 | 107.6° | 109.5° |
| C2 | C3 | C4 | 108.9° | 109.5° |
| C3 | C2 | H5 | 109.8° | 109.5° |
| C2 | C3 | H6 | 109.6° | 109.5° |
| C2 | C3 | H7 | 109.6° | 109.4° |
| C2 | N1 | H4 | 109.3° | 111.0° |
| N1 | C2 | H5 | 110.8° | 109.5° |
| C3 | C4 | C5 | 107.6° | 109.5° |
| C3 | C4 | H8 | 109.9° | 109.5° |
| C3 | C4 | H9 | 109.9° | 109.5° |
| C4 | C3 | H6 | 109.6° | 109.5° |
| C4 | C3 | H7 | 109.6° | 109.4° |
| C4 | C5 | N2 | 117.2° | 109.4° |
| C5 | C4 | H8 | 109.9° | 109.5° |
| C5 | C4 | H9 | 110.0° | 109.4° |
| C4 | C5 | H10 | 107.8° | 109.5° |
| C5 | N2 | N3 | 123.3° | 125.4° |
| N2 | C5 | H10 | 108.2° | 109.4° |
| N3 | C6 | O1 | 119.5° | 126.3° |
| C6 | N3 | N2 | 102.0° | 110.0° |
| C6 | O1 | C7 | 122.5° | 117.9° |
| C8 | C7 | N4 | 120.7° | 120.6° |
| C8 | C7 | O1 | 118.2° | 119.6° |
| C7 | C8 | C9 | 120.4° | 119.1° |
| C7 | C8 | H11 | 119.8° | 120.5° |
| N4 | C7 | O1 | 121.1° | 119.7° |
| C9 | C8 | H11 | 119.8° | 120.4° |
| H8 | C4 | H9 | 109.5° | 109.5° |
| H18 | C17 | H17 | 109.5° | 109.4° |
| H3 | C1 | H1 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H19 | C18 | H20 | 109.5° | 109.5° |
| H6 | C3 | H7 | 109.5° | 109.5° |
| H15 | N5 | H14 | 109.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | C18 | 81.4° | 158.1° |
| C1 | N1 | C2 | C3 | 161.4° | 81.9° |
| C1 | N1 | C2 | H4 | 120.1° | 123.9° |
| N1 | C1 | H3 | H1 | 120.0° | 120.0° |
| N1 | C1 | H3 | H2 | 120.0° | 120.0° |
| N1 | C1 | H1 | H2 | 120.0° | 119.9° |
| C1 | N1 | C2 | H5 | 41.3° | 38.2° |
| C9 | C10 | F1 | F2 | 119.3° | 120.0° |
| C9 | C10 | F1 | F3 | 121.8° | 120.0° |
| C9 | C10 | F2 | F3 | 122.5° | 120.0° |
| C10 | C9 | C11 | C12 | 179.5° | 180.0° |
| C10 | C9 | C11 | C8 | 179.6° | 179.9° |
| C10 | C9 | C8 | C7 | 179.9° | 180.0° |
| C10 | C9 | C8 | H11 | 0.1° | 0.1° |
| C10 | C9 | C11 | H12 | 0.5° | 0.1° |
| F1 | C10 | F2 | F3 | 119.2° | 120.0° |
| F1 | C10 | C9 | C11 | 71.1° | 89.9° |
| F1 | C10 | C9 | C8 | 108.5° | 90.0° |
| F2 | C10 | C9 | C11 | 171.1° | 30.0° |
| F2 | C10 | C9 | C8 | 9.4° | 150.0° |
| F3 | C10 | C9 | C11 | 49.7° | 150.1° |
| F3 | C10 | C9 | C8 | 130.8° | 30.0° |
| C12 | C11 | C9 | H12 | 180.0° | 179.9° |
| C11 | C12 | N4 | H13 | 180.0° | 180.0° |
| C11 | C12 | N4 | C7 | 0.6° | 0.1° |
| C12 | C11 | C9 | C8 | 0.9° | 0.1° |
| C9 | C11 | C12 | N4 | 1.1° | 0.1° |
| C11 | C9 | C8 | C7 | 0.3° | 0.1° |
| C11 | C9 | C8 | H11 | 179.7° | 180.0° |
| C9 | C11 | C12 | H13 | 178.9° | 179.9° |
| C12 | N4 | C7 | C8 | 0.1° | 0.0° |
| C12 | N4 | C7 | O1 | 179.6° | 179.8° |
| N4 | C12 | C11 | H12 | 179.0° | 180.0° |
| C14 | C13 | C16 | C6 | 179.8° | 179.9° |
| C13 | C14 | N5 | N6 | 177.8° | 179.9° |
| C13 | C14 | N6 | C15 | 0.6° | 0.0° |
| C14 | C13 | C16 | N2 | 179.5° | 180.0° |
| C14 | C13 | C16 | N7 | 1.2° | 0.0° |
| C14 | C13 | C6 | N3 | 178.8° | 179.9° |
| C14 | C13 | C6 | O1 | 3.0° | 0.0° |
| C13 | C14 | N5 | H15 | 177.8° | 0.0° |
| C13 | C14 | N5 | H14 | 57.8° | 180.0° |
| C16 | C13 | C14 | N5 | 178.9° | 180.0° |
| C16 | C13 | C14 | N6 | 1.1° | 0.1° |
| C13 | C16 | N7 | C15 | 0.6° | 0.0° |
| C13 | C16 | N2 | N7 | 179.2° | 180.0° |
| C13 | C16 | N2 | C5 | 178.8° | 180.0° |
| C16 | C13 | C6 | N3 | 1.5° | 0.0° |
| C16 | C13 | C6 | O1 | 177.2° | 180.0° |
| C13 | C16 | N2 | N3 | 0.1° | 0.0° |
| C6 | C13 | C14 | N5 | 0.9° | 0.1° |
| C6 | C13 | C14 | N6 | 178.7° | 180.0° |
| C6 | C13 | C16 | N2 | 0.7° | 0.0° |
| C6 | C13 | C16 | N7 | 178.7° | 180.0° |
| C13 | C6 | N3 | O1 | 175.9° | 179.9° |
| C13 | C6 | O1 | C7 | 74.0° | 174.7° |
| C13 | C6 | N3 | N2 | 1.5° | 0.0° |
| N5 | C14 | N6 | C15 | 178.5° | 179.9° |
| C14 | N5 | H15 | H14 | 120.0° | 180.0° |
| C14 | N6 | C15 | N7 | 0.0° | 0.1° |
| C14 | N6 | C15 | H16 | 180.0° | 180.0° |
| N6 | C14 | N5 | H15 | 0.0° | 180.0° |
| N6 | C14 | N5 | H14 | 120.0° | 0.0° |
| N6 | C15 | N7 | H16 | 180.0° | 179.9° |
| N6 | C15 | N7 | C16 | 0.1° | 0.1° |
| C15 | N7 | C16 | N2 | 179.7° | 180.0° |
| C16 | N2 | C5 | C17 | 81.8° | 37.3° |
| C16 | N2 | C5 | C4 | 155.5° | 157.3° |
| C16 | N2 | C5 | N3 | 178.9° | 180.0° |
| C16 | N2 | N3 | C6 | 1.0° | 0.0° |
| C16 | N2 | C5 | H10 | 33.5° | 82.7° |
| N7 | C16 | N2 | C5 | 0.4° | 0.0° |
| N7 | C16 | N2 | N3 | 179.3° | 180.0° |
| C16 | N7 | C15 | H16 | 179.9° | 180.0° |
| C18 | C17 | C5 | H18 | 121.0° | 120.0° |
| C18 | C17 | C5 | H17 | 121.0° | 120.0° |
| C17 | C18 | C2 | H19 | 120.7° | 120.0° |
| C17 | C18 | C2 | H20 | 120.7° | 120.0° |
| C17 | C18 | C2 | C3 | 49.0° | 60.0° |
| C17 | C18 | C2 | N1 | 68.5° | 180.0° |
| C18 | C17 | C5 | C4 | 44.5° | 60.0° |
| C18 | C17 | C5 | N2 | 171.9° | 60.0° |
| C18 | C17 | C5 | H10 | 72.4° | 180.0° |
| C18 | C17 | H18 | H17 | 116.9° | 120.0° |
| C17 | C18 | H19 | H20 | 117.7° | 120.1° |
| C17 | C18 | C2 | H5 | 168.1° | 60.0° |
| C5 | C17 | C18 | C2 | 40.7° | 60.0° |
| C17 | C5 | C4 | C3 | 58.5° | 60.0° |
| C17 | C5 | C4 | N2 | 120.9° | 120.0° |
| C17 | C5 | C4 | H10 | 116.9° | 120.1° |
| C17 | C5 | N2 | H10 | 115.4° | 120.0° |
| C17 | C5 | N2 | N3 | 99.3° | 142.7° |
| C17 | C5 | C4 | H8 | 178.1° | 180.0° |
| C17 | C5 | C4 | H9 | 61.3° | 60.0° |
| C5 | C17 | H18 | H17 | 116.9° | 120.0° |
| C5 | C17 | C18 | H19 | 80.0° | 179.9° |
| C5 | C17 | C18 | H20 | 161.4° | 59.9° |
| C18 | C2 | C3 | N1 | 120.2° | 119.9° |
| C18 | C2 | C3 | H5 | 119.1° | 120.0° |
| C18 | C2 | N1 | H5 | 122.7° | 120.0° |
| C18 | C2 | C3 | C4 | 65.0° | 60.1° |
| C18 | C2 | N1 | H4 | 158.5° | 77.9° |
| C2 | C18 | C17 | H18 | 80.3° | 60.0° |
| C2 | C18 | C17 | H17 | 161.7° | 180.0° |
| C2 | C18 | H19 | H20 | 117.7° | 120.0° |
| C18 | C2 | C3 | H6 | 54.9° | 60.0° |
| C18 | C2 | C3 | H7 | 175.0° | 180.0° |
| C3 | C2 | N1 | H5 | 120.1° | 120.1° |
| C2 | C3 | C4 | H6 | 119.9° | 120.1° |
| C2 | C3 | C4 | H7 | 119.9° | 119.9° |
| C2 | C3 | C4 | C5 | 72.0° | 60.0° |
| C3 | C2 | N1 | H4 | 41.3° | 42.0° |
| C2 | C3 | C4 | H8 | 168.3° | 180.0° |
| C2 | C3 | C4 | H9 | 47.7° | 59.9° |
| C3 | C2 | C18 | H19 | 71.7° | 180.0° |
| C3 | C2 | C18 | H20 | 169.7° | 59.9° |
| C2 | C3 | H6 | H7 | 120.2° | 120.0° |
| N1 | C2 | C3 | C4 | 55.2° | 180.0° |
| C2 | N1 | C1 | H3 | 180.0° | 60.0° |
| C2 | N1 | C1 | H1 | 60.0° | 60.0° |
| C2 | N1 | C1 | H2 | 60.0° | 180.0° |
| N1 | C2 | C18 | H19 | 170.7° | 60.0° |
| N1 | C2 | C18 | H20 | 52.2° | 60.0° |
| N1 | C2 | C3 | H6 | 175.1° | 60.0° |
| N1 | C2 | C3 | H7 | 64.8° | 60.1° |
| C3 | C4 | C5 | H8 | 119.7° | 120.0° |
| C3 | C4 | C5 | H9 | 119.7° | 120.0° |
| C3 | C4 | C5 | N2 | 179.4° | 60.0° |
| C3 | C4 | H8 | H9 | 120.9° | 120.0° |
| C3 | C4 | C5 | H10 | 58.4° | 180.0° |
| C4 | C3 | C2 | H5 | 175.9° | 60.0° |
| C4 | C3 | H6 | H7 | 120.3° | 120.0° |
| C4 | C5 | N2 | H10 | 122.0° | 120.0° |
| C4 | C5 | N2 | N3 | 23.4° | 22.7° |
| C5 | C4 | H8 | H9 | 120.9° | 119.9° |
| C4 | C5 | C17 | H18 | 76.4° | 60.1° |
| C4 | C5 | C17 | H17 | 165.5° | 180.0° |
| C5 | C4 | C3 | H6 | 47.9° | 60.1° |
| C5 | C4 | C3 | H7 | 168.1° | 179.9° |
| C5 | N2 | N3 | C6 | 177.9° | 180.0° |
| N2 | C5 | C4 | H8 | 61.0° | 60.0° |
| N2 | C5 | C4 | H9 | 59.6° | 180.0° |
| N2 | C5 | C17 | H18 | 50.9° | 180.0° |
| N2 | C5 | C17 | H17 | 67.1° | 60.0° |
| N3 | C6 | O1 | C7 | 110.3° | 5.4° |
| C6 | O1 | C7 | C8 | 167.4° | 174.5° |
| C6 | O1 | C7 | N4 | 13.1° | 5.8° |
| O1 | C6 | N3 | N2 | 177.4° | 180.0° |
| C8 | C7 | N4 | O1 | 179.6° | 179.7° |
| C7 | C8 | C9 | H11 | 180.0° | 179.9° |
| N4 | C7 | C8 | C9 | 0.2° | 0.0° |
| N4 | C7 | C8 | H11 | 179.8° | 179.9° |
| C7 | N4 | C12 | H13 | 179.4° | 180.0° |
| O1 | C7 | C8 | C9 | 179.8° | 179.8° |
| O1 | C7 | C8 | H11 | 0.3° | 0.3° |
| C8 | C9 | C11 | H12 | 179.1° | 180.0° |
| N3 | N2 | C5 | H10 | 145.4° | 97.3° |
| H4 | N1 | C1 | H3 | 59.9° | 63.9° |
| H4 | N1 | C1 | H1 | 60.2° | 176.1° |
| H4 | N1 | C1 | H2 | 179.9° | 56.2° |
| H4 | N1 | C2 | H5 | 78.8° | 162.1° |
| H8 | C4 | C5 | H10 | 61.2° | 59.9° |
| H8 | C4 | C3 | H6 | 71.8° | 60.0° |
| H8 | C4 | C3 | H7 | 48.4° | 60.0° |
| H9 | C4 | C5 | H10 | 178.1° | 60.0° |
| H9 | C4 | C3 | H6 | 167.6° | 180.0° |
| H9 | C4 | C3 | H7 | 72.2° | 60.0° |
| H10 | C5 | C17 | H18 | 166.6° | 60.0° |
| H10 | C5 | C17 | H17 | 48.6° | 59.9° |
| H18 | C17 | C18 | H19 | 159.0° | 59.9° |
| H18 | C17 | C18 | H20 | 40.4° | 180.0° |
| H17 | C17 | C18 | H19 | 40.9° | 60.1° |
| H17 | C17 | C18 | H20 | 77.6° | 60.1° |
| H3 | C1 | H1 | H2 | 120.0° | 120.0° |
| H12 | C11 | C12 | H13 | 1.1° | 0.1° |
| H19 | C18 | C2 | H5 | 47.4° | 59.9° |
| H20 | C18 | C2 | H5 | 71.2° | 180.0° |
| H5 | C2 | C3 | H6 | 64.2° | 180.0° |
| H5 | C2 | C3 | H7 | 55.9° | 59.9° |
