A1CQR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C10 | doub | 1.38Å | 1.36Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.50Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | N2 | sing | 1.47Å | 1.47Å | |
| N2 | N1 | sing | 1.40Å | 1.41Å | Aromatic |
| N2 | C12 | sing | 1.37Å | 1.35Å | Aromatic |
| N1 | C3 | doub | 1.30Å | 1.34Å | Aromatic |
| N3 | C12 | doub | 1.33Å | 1.37Å | Aromatic |
| N3 | C13 | sing | 1.32Å | 1.37Å | Aromatic |
| C12 | C16 | sing | 1.41Å | 1.45Å | Aromatic |
| C3 | C16 | sing | 1.46Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.53Å | |
| C13 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C16 | C15 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.53Å | |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | CL1 | sing | 1.74Å | 1.77Å | |
| C17 | N4 | sing | 1.47Å | 1.45Å | |
| C17 | C18 | sing | 1.54Å | 1.51Å | |
| C1 | N4 | sing | 1.35Å | 1.33Å | |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| N4 | C20 | sing | 1.47Å | 1.46Å | |
| C18 | C19 | sing | 1.55Å | 1.43Å | |
| C20 | C19 | sing | 1.55Å | 1.52Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C8 | 119.2° | 120.0° |
| C9 | C10 | C11 | 118.8° | 120.0° |
| C10 | C9 | H9 | 120.4° | 120.0° |
| C9 | C10 | H10 | 120.6° | 120.0° |
| C9 | C8 | C7 | 122.5° | 120.0° |
| C9 | C8 | H8 | 118.7° | 120.0° |
| C8 | C9 | H9 | 120.4° | 120.0° |
| C10 | C11 | C6 | 122.2° | 120.0° |
| C10 | C11 | H11 | 118.9° | 120.0° |
| C11 | C10 | H10 | 120.6° | 120.0° |
| C8 | C7 | C6 | 119.1° | 120.0° |
| C8 | C7 | H7 | 120.5° | 120.0° |
| C7 | C8 | H8 | 118.8° | 120.0° |
| C11 | C6 | C7 | 118.0° | 120.0° |
| C11 | C6 | C5 | 121.5° | 120.0° |
| C6 | C11 | H11 | 118.9° | 120.0° |
| C7 | C6 | C5 | 120.4° | 120.0° |
| C6 | C7 | H7 | 120.5° | 120.0° |
| C6 | C5 | C4 | 112.8° | 109.5° |
| C6 | C5 | H6 | 108.7° | 109.5° |
| C6 | C5 | H5 | 108.6° | 109.5° |
| C5 | C4 | N2 | 114.5° | 109.5° |
| C5 | C4 | H4 | 108.2° | 109.5° |
| C5 | C4 | H3 | 108.2° | 109.5° |
| C4 | C5 | H6 | 108.6° | 109.4° |
| C4 | C5 | H5 | 108.7° | 109.4° |
| C4 | N2 | N1 | 120.7° | 125.4° |
| C4 | N2 | C12 | 128.7° | 125.4° |
| N2 | C4 | H4 | 108.2° | 109.4° |
| N2 | C4 | H3 | 108.2° | 109.5° |
| N1 | N2 | C12 | 109.8° | 109.2° |
| N2 | N1 | C3 | 107.2° | 110.1° |
| N2 | C12 | N3 | 129.4° | 133.5° |
| N2 | C12 | C16 | 107.5° | 106.6° |
| N1 | C3 | C16 | 110.7° | 107.7° |
| N1 | C3 | C2 | 118.6° | 126.1° |
| C12 | N3 | C13 | 115.0° | 121.7° |
| N3 | C12 | C16 | 122.9° | 119.9° |
| N3 | C13 | C14 | 125.6° | 121.6° |
| N3 | C13 | H12 | 117.2° | 119.2° |
| C12 | C16 | C3 | 104.6° | 106.5° |
| C12 | C16 | C15 | 119.5° | 119.3° |
| C16 | C3 | C2 | 130.3° | 126.2° |
| C3 | C16 | C15 | 135.9° | 134.2° |
| C3 | C2 | C1 | 108.8° | 109.5° |
| C3 | C2 | H2 | 109.6° | 109.4° |
| C3 | C2 | H1 | 109.6° | 109.5° |
| C13 | C14 | C15 | 118.8° | 119.5° |
| C13 | C14 | H13 | 120.6° | 120.2° |
| C14 | C13 | H12 | 117.2° | 119.2° |
| C16 | C15 | C14 | 117.7° | 118.0° |
| C16 | C15 | CL1 | 121.5° | 121.0° |
| C2 | C1 | N4 | 117.7° | 120.0° |
| C2 | C1 | O1 | 126.1° | 120.0° |
| C1 | C2 | H2 | 109.6° | 109.5° |
| C1 | C2 | H1 | 109.7° | 109.5° |
| C14 | C15 | CL1 | 120.8° | 121.0° |
| C15 | C14 | H13 | 120.6° | 120.3° |
| N4 | C17 | C18 | 102.7° | 107.2° |
| C17 | N4 | C1 | 126.9° | 125.7° |
| C17 | N4 | C20 | 112.5° | 108.8° |
| N4 | C17 | H14 | 111.1° | 109.9° |
| N4 | C17 | H15 | 111.1° | 109.9° |
| C17 | C18 | C19 | 106.6° | 102.9° |
| C18 | C17 | H14 | 111.1° | 109.9° |
| C18 | C17 | H15 | 111.1° | 109.9° |
| C17 | C18 | H16 | 110.2° | 110.7° |
| C17 | C18 | H17 | 110.2° | 110.7° |
| N4 | C1 | O1 | 115.7° | 120.1° |
| C1 | N4 | C20 | 120.2° | 125.6° |
| N4 | C20 | C19 | 102.7° | 104.8° |
| N4 | C20 | H21 | 111.1° | 110.4° |
| N4 | C20 | H20 | 111.1° | 110.4° |
| C18 | C19 | C20 | 107.7° | 101.6° |
| C19 | C18 | H16 | 110.2° | 110.7° |
| C19 | C18 | H17 | 110.2° | 110.7° |
| C18 | C19 | H18 | 109.9° | 111.0° |
| C18 | C19 | H19 | 109.9° | 111.0° |
| C19 | C20 | H21 | 111.1° | 110.3° |
| C19 | C20 | H20 | 111.1° | 110.3° |
| C20 | C19 | H18 | 109.9° | 111.0° |
| C20 | C19 | H19 | 109.9° | 111.0° |
| H21 | C20 | H20 | 109.5° | 110.4° |
| H2 | C2 | H1 | 109.5° | 109.5° |
| H4 | C4 | H3 | 109.4° | 109.5° |
| H6 | C5 | H5 | 109.4° | 109.4° |
| H14 | C17 | H15 | 109.5° | 110.0° |
| H16 | C18 | H17 | 109.5° | 110.8° |
| H18 | C19 | H19 | 109.4° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C8 | H9 | 180.0° | 179.6° |
| C9 | C10 | C11 | H10 | 180.0° | 179.5° |
| C10 | C9 | C8 | C7 | 1.9° | 0.2° |
| C9 | C10 | C11 | C6 | 4.5° | 0.4° |
| C9 | C10 | C11 | H11 | 175.6° | 179.8° |
| C10 | C9 | C8 | H8 | 178.2° | 179.7° |
| C8 | C9 | C10 | C11 | 0.2° | 0.5° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.4° | 0.0° |
| C9 | C8 | C7 | H7 | 179.6° | 180.0° |
| C8 | C9 | C10 | H10 | 179.8° | 180.0° |
| C10 | C11 | C6 | H11 | 180.0° | 179.8° |
| C10 | C11 | C6 | C7 | 6.6° | 0.2° |
| C10 | C11 | C6 | C5 | 175.7° | 179.8° |
| C11 | C10 | C9 | H9 | 179.8° | 180.0° |
| C8 | C7 | C6 | C11 | 4.5° | 0.1° |
| C8 | C7 | C6 | H7 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 177.8° | 180.0° |
| C7 | C8 | C9 | H9 | 178.2° | 179.8° |
| C11 | C6 | C7 | C5 | 177.7° | 180.0° |
| C11 | C6 | C5 | C4 | 100.8° | 90.0° |
| C11 | C6 | C5 | H6 | 19.7° | 30.0° |
| C11 | C6 | C5 | H5 | 138.7° | 150.0° |
| C11 | C6 | C7 | H7 | 175.5° | 180.0° |
| C6 | C11 | C10 | H10 | 175.5° | 180.0° |
| C7 | C6 | C5 | C4 | 76.9° | 90.0° |
| C7 | C6 | C11 | H11 | 173.4° | 179.9° |
| C7 | C6 | C5 | H6 | 162.6° | 150.0° |
| C7 | C6 | C5 | H5 | 43.7° | 30.0° |
| C6 | C7 | C8 | H8 | 179.6° | 180.0° |
| C6 | C5 | C4 | H6 | 120.5° | 120.0° |
| C6 | C5 | C4 | H5 | 120.5° | 120.1° |
| C6 | C5 | C4 | N2 | 60.5° | 179.9° |
| C5 | C6 | C11 | H11 | 4.3° | 0.0° |
| C6 | C5 | C4 | H4 | 178.8° | 60.0° |
| C6 | C5 | C4 | H3 | 60.3° | 60.0° |
| C6 | C5 | H6 | H5 | 118.5° | 120.1° |
| C5 | C6 | C7 | H7 | 2.2° | 0.0° |
| C5 | C4 | N2 | H4 | 120.8° | 120.0° |
| C5 | C4 | N2 | H3 | 120.7° | 120.0° |
| C5 | C4 | N2 | N1 | 104.8° | 90.0° |
| C5 | C4 | N2 | C12 | 87.1° | 90.1° |
| C5 | C4 | H4 | H3 | 117.7° | 120.0° |
| C4 | C5 | H6 | H5 | 118.5° | 119.9° |
| C4 | N2 | N1 | C12 | 170.1° | 179.9° |
| C4 | N2 | N1 | C3 | 174.7° | 180.0° |
| C4 | N2 | C12 | N3 | 11.3° | 0.2° |
| C4 | N2 | C12 | C16 | 173.5° | 179.8° |
| N2 | C4 | H4 | H3 | 117.7° | 120.0° |
| N2 | C4 | C5 | H6 | 60.1° | 59.9° |
| N2 | C4 | C5 | H5 | 179.1° | 60.0° |
| N1 | N2 | C12 | N3 | 179.7° | 179.9° |
| N1 | N2 | C12 | C16 | 4.4° | 0.1° |
| N2 | N1 | C3 | C16 | 2.8° | 0.2° |
| N2 | N1 | C3 | C2 | 176.9° | 179.7° |
| N1 | N2 | C4 | H4 | 134.4° | 30.0° |
| N1 | N2 | C4 | H3 | 15.9° | 150.0° |
| C12 | N2 | N1 | C3 | 4.6° | 0.1° |
| N2 | C12 | N3 | C16 | 174.6° | 179.9° |
| N2 | C12 | N3 | C13 | 173.7° | 180.0° |
| N2 | C12 | C16 | C3 | 2.6° | 0.2° |
| N2 | C12 | C16 | C15 | 178.9° | 180.0° |
| C12 | N2 | C4 | H4 | 33.6° | 149.9° |
| C12 | N2 | C4 | H3 | 152.1° | 29.9° |
| N1 | C3 | C16 | C12 | 0.2° | 0.3° |
| N1 | C3 | C16 | C2 | 173.2° | 180.0° |
| N1 | C3 | C16 | C15 | 177.9° | 180.0° |
| N1 | C3 | C2 | C1 | 79.2° | 90.0° |
| N1 | C3 | C2 | H2 | 40.7° | 150.0° |
| N1 | C3 | C2 | H1 | 160.9° | 30.1° |
| N3 | C12 | C16 | C3 | 178.2° | 179.8° |
| C12 | N3 | C13 | C14 | 6.6° | 0.0° |
| N3 | C12 | C16 | C15 | 3.3° | 0.1° |
| C12 | N3 | C13 | H12 | 173.4° | 180.0° |
| C13 | N3 | C12 | C16 | 0.9° | 0.0° |
| N3 | C13 | C14 | H12 | 180.0° | 180.0° |
| N3 | C13 | C14 | C15 | 7.9° | 0.1° |
| N3 | C13 | C14 | H13 | 172.1° | 179.9° |
| C12 | C16 | C3 | C15 | 178.1° | 179.8° |
| C12 | C16 | C3 | C2 | 173.4° | 179.7° |
| C12 | C16 | C15 | C14 | 2.1° | 0.1° |
| C12 | C16 | C15 | CL1 | 176.1° | 180.0° |
| C16 | C3 | C2 | C1 | 93.6° | 90.0° |
| C3 | C16 | C15 | C14 | 179.9° | 179.7° |
| C3 | C16 | C15 | CL1 | 1.8° | 0.2° |
| C16 | C3 | C2 | H2 | 146.6° | 30.0° |
| C16 | C3 | C2 | H1 | 26.3° | 150.0° |
| C2 | C3 | C16 | C15 | 4.7° | 0.1° |
| C3 | C2 | C1 | H2 | 119.9° | 119.9° |
| C3 | C2 | C1 | H1 | 119.9° | 120.0° |
| C3 | C2 | C1 | N4 | 169.0° | 180.0° |
| C3 | C2 | C1 | O1 | 2.2° | 0.0° |
| C3 | C2 | H2 | H1 | 120.3° | 120.0° |
| C13 | C14 | C15 | C16 | 3.0° | 0.1° |
| C13 | C14 | C15 | H13 | 180.0° | 179.9° |
| C13 | C14 | C15 | CL1 | 178.8° | 180.0° |
| C16 | C15 | C14 | CL1 | 178.2° | 179.9° |
| C16 | C15 | C14 | H13 | 177.0° | 180.0° |
| C2 | C1 | N4 | C17 | 6.1° | 0.0° |
| C2 | C1 | N4 | O1 | 172.1° | 180.0° |
| C2 | C1 | N4 | C20 | 167.2° | 180.0° |
| C1 | C2 | H2 | H1 | 120.4° | 120.1° |
| C15 | C14 | C13 | H12 | 172.1° | 180.0° |
| CL1 | C15 | C14 | H13 | 1.2° | 0.1° |
| N4 | C17 | C18 | H14 | 118.9° | 119.4° |
| N4 | C17 | C18 | H15 | 118.9° | 119.4° |
| C17 | N4 | C1 | C20 | 173.3° | 179.9° |
| C17 | N4 | C1 | O1 | 166.0° | 180.0° |
| N4 | C17 | C18 | C19 | 26.4° | 22.2° |
| C17 | N4 | C20 | C19 | 0.8° | 24.1° |
| C17 | N4 | C20 | H21 | 118.1° | 142.9° |
| C17 | N4 | C20 | H20 | 119.7° | 94.7° |
| N4 | C17 | H14 | H15 | 123.2° | 121.1° |
| N4 | C17 | C18 | H16 | 145.9° | 96.2° |
| N4 | C17 | C18 | H17 | 93.2° | 140.6° |
| C18 | C17 | N4 | C1 | 170.9° | 178.9° |
| C18 | C17 | N4 | C20 | 15.3° | 1.0° |
| C17 | C18 | C19 | H16 | 119.5° | 118.4° |
| C17 | C18 | C19 | H17 | 119.5° | 118.3° |
| C17 | C18 | C19 | C20 | 28.1° | 35.5° |
| C18 | C17 | H14 | H15 | 123.1° | 121.1° |
| C17 | C18 | H16 | H17 | 121.3° | 123.2° |
| C17 | C18 | C19 | H18 | 91.7° | 82.6° |
| C17 | C18 | C19 | H19 | 147.8° | 153.6° |
| C1 | N4 | C20 | C19 | 173.5° | 155.8° |
| C1 | N4 | C20 | H21 | 67.7° | 37.0° |
| C1 | N4 | C20 | H20 | 54.6° | 85.4° |
| N4 | C1 | C2 | H2 | 71.1° | 60.0° |
| N4 | C1 | C2 | H1 | 49.2° | 60.0° |
| C1 | N4 | C17 | H14 | 70.2° | 61.7° |
| C1 | N4 | C17 | H15 | 52.0° | 59.5° |
| O1 | C1 | N4 | C20 | 20.6° | 0.0° |
| O1 | C1 | C2 | H2 | 117.7° | 120.0° |
| O1 | C1 | C2 | H1 | 122.1° | 120.0° |
| N4 | C20 | C19 | C18 | 18.0° | 37.0° |
| N4 | C20 | C19 | H21 | 118.9° | 118.9° |
| N4 | C20 | C19 | H20 | 118.9° | 118.9° |
| N4 | C20 | H21 | H20 | 123.2° | 122.4° |
| C20 | N4 | C17 | H14 | 103.6° | 118.4° |
| C20 | N4 | C17 | H15 | 134.2° | 120.4° |
| N4 | C20 | C19 | H18 | 101.7° | 81.1° |
| N4 | C20 | C19 | H19 | 137.8° | 155.0° |
| C18 | C19 | C20 | H18 | 119.8° | 118.1° |
| C18 | C19 | C20 | H19 | 119.7° | 118.0° |
| C18 | C19 | C20 | H21 | 100.9° | 155.9° |
| C18 | C19 | C20 | H20 | 136.9° | 81.9° |
| C19 | C18 | C17 | H14 | 92.5° | 141.6° |
| C19 | C18 | C17 | H15 | 145.3° | 97.2° |
| C19 | C18 | H16 | H17 | 121.4° | 123.2° |
| C18 | C19 | H18 | H19 | 120.8° | 123.9° |
| C19 | C20 | H21 | H20 | 123.2° | 122.2° |
| C20 | C19 | C18 | H16 | 147.6° | 82.9° |
| C20 | C19 | C18 | H17 | 91.5° | 153.8° |
| C20 | C19 | H18 | H19 | 120.8° | 123.9° |
| H21 | C20 | C19 | H18 | 139.4° | 37.8° |
| H21 | C20 | C19 | H19 | 18.9° | 86.1° |
| H20 | C20 | C19 | H18 | 17.1° | 160.0° |
| H20 | C20 | C19 | H19 | 103.4° | 36.2° |
| H11 | C11 | C10 | H10 | 4.5° | 0.3° |
| H4 | C4 | C5 | H6 | 60.7° | 60.0° |
| H4 | C4 | C5 | H5 | 58.3° | 180.0° |
| H3 | C4 | C5 | H6 | 179.2° | 180.0° |
| H3 | C4 | C5 | H5 | 60.2° | 60.0° |
| H7 | C7 | C8 | H8 | 0.4° | 0.0° |
| H8 | C8 | C9 | H9 | 1.8° | 0.2° |
| H9 | C9 | C10 | H10 | 0.2° | 0.5° |
| H13 | C14 | C13 | H12 | 7.9° | 0.1° |
| H14 | C17 | C18 | H16 | 27.0° | 23.3° |
| H14 | C17 | C18 | H17 | 147.9° | 100.0° |
| H15 | C17 | C18 | H16 | 95.2° | 144.4° |
| H15 | C17 | C18 | H17 | 25.8° | 21.2° |
| H16 | C18 | C19 | H18 | 27.8° | 159.0° |
| H16 | C18 | C19 | H19 | 92.6° | 35.2° |
| H17 | C18 | C19 | H18 | 148.8° | 35.7° |
| H17 | C18 | C19 | H19 | 28.3° | 88.1° |
