A1CTQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C7 | sing | 1.38Å | 1.34Å | |
| CL1 | C17 | sing | 1.74Å | 1.73Å | |
| C7 | N2 | doub | 1.31Å | 1.32Å | Aromatic |
| C7 | N1 | sing | 1.37Å | 1.37Å | Aromatic |
| N2 | C2 | sing | 1.36Å | 1.39Å | Aromatic |
| O1 | C11 | doub | 1.21Å | 1.22Å | |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| N1 | C10 | sing | 1.47Å | 1.46Å | |
| N1 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C11 | N4 | sing | 1.35Å | 1.35Å | |
| C2 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| N4 | C12 | sing | 1.40Å | 1.42Å | |
| C12 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | CL3 | sing | 1.74Å | 1.74Å | |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | CL2 | sing | 1.74Å | 1.73Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.42Å | Aromatic |
| C4 | C8 | sing | 1.51Å | 1.51Å | |
| C5 | C9 | sing | 1.51Å | 1.51Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| N4 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C7 | N2 | 125.6° | 125.0° |
| N3 | C7 | N1 | 122.2° | 125.1° |
| C7 | N3 | H1 | 109.5° | 120.0° |
| C7 | N3 | H2 | 109.5° | 120.0° |
| CL1 | C17 | C16 | 118.7° | 120.0° |
| CL1 | C17 | C12 | 120.0° | 120.0° |
| N2 | C7 | N1 | 112.1° | 109.9° |
| C7 | N2 | C2 | 106.4° | 109.6° |
| C7 | N1 | C10 | 128.9° | 126.4° |
| C7 | N1 | C1 | 106.2° | 107.3° |
| N2 | C2 | C1 | 108.5° | 107.1° |
| N2 | C2 | C3 | 131.9° | 133.4° |
| O1 | C11 | C10 | 121.2° | 120.0° |
| O1 | C11 | N4 | 124.2° | 120.0° |
| C16 | C17 | C12 | 121.3° | 119.9° |
| C17 | C16 | C15 | 118.6° | 120.1° |
| C17 | C16 | H10 | 120.7° | 119.9° |
| C17 | C12 | N4 | 121.5° | 120.1° |
| C17 | C12 | C13 | 117.9° | 119.8° |
| C16 | C15 | CL3 | 117.9° | 119.9° |
| C16 | C15 | C14 | 122.2° | 120.2° |
| C15 | C16 | H10 | 120.7° | 120.0° |
| C10 | N1 | C1 | 124.9° | 126.3° |
| N1 | C10 | C11 | 111.0° | 109.5° |
| N1 | C10 | H7 | 109.1° | 109.5° |
| N1 | C10 | H8 | 109.1° | 109.5° |
| N1 | C1 | C2 | 106.8° | 106.1° |
| N1 | C1 | C6 | 131.2° | 133.9° |
| C10 | C11 | N4 | 114.6° | 120.0° |
| C11 | C10 | H7 | 109.1° | 109.5° |
| C11 | C10 | H8 | 109.1° | 109.4° |
| C11 | N4 | C12 | 122.6° | 120.0° |
| C11 | N4 | H15 | 118.7° | 120.0° |
| C1 | C2 | C3 | 119.6° | 119.5° |
| C2 | C1 | C6 | 122.0° | 120.0° |
| C2 | C3 | C4 | 119.3° | 119.8° |
| C2 | C3 | H11 | 120.4° | 120.1° |
| N4 | C12 | C13 | 120.6° | 120.0° |
| C12 | N4 | H15 | 118.7° | 120.0° |
| C12 | C13 | C14 | 122.3° | 119.9° |
| C12 | C13 | CL2 | 117.8° | 120.1° |
| C1 | C6 | C5 | 118.7° | 119.8° |
| C1 | C6 | H3 | 120.7° | 120.1° |
| C3 | C4 | C5 | 120.4° | 120.5° |
| C3 | C4 | C8 | 120.0° | 119.7° |
| C4 | C3 | H11 | 120.4° | 120.1° |
| CL3 | C15 | C14 | 119.9° | 119.9° |
| C15 | C14 | C13 | 117.7° | 120.0° |
| C15 | C14 | H9 | 121.2° | 120.0° |
| C14 | C13 | CL2 | 120.0° | 120.0° |
| C13 | C14 | H9 | 121.1° | 120.0° |
| C6 | C5 | C4 | 120.1° | 120.5° |
| C6 | C5 | C9 | 119.8° | 119.7° |
| C5 | C6 | H3 | 120.6° | 120.1° |
| C5 | C4 | C8 | 119.6° | 119.7° |
| C4 | C5 | C9 | 120.1° | 119.8° |
| C4 | C8 | H4 | 109.5° | 109.5° |
| C4 | C8 | H5 | 109.4° | 109.5° |
| C4 | C8 | H6 | 109.5° | 109.5° |
| C5 | C9 | H12 | 109.5° | 109.5° |
| C5 | C9 | H13 | 109.5° | 109.5° |
| C5 | C9 | H14 | 109.5° | 109.5° |
| H1 | N3 | H2 | 109.5° | 120.0° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H4 | C8 | H6 | 109.5° | 109.5° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H7 | C10 | H8 | 109.5° | 109.5° |
| H12 | C9 | H13 | 109.5° | 109.5° |
| H12 | C9 | H14 | 109.5° | 109.4° |
| H13 | C9 | H14 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C7 | N2 | N1 | 179.7° | 180.0° |
| N3 | C7 | N2 | C2 | 179.7° | 179.9° |
| N3 | C7 | N1 | C10 | 0.3° | 0.1° |
| N3 | C7 | N1 | C1 | 179.6° | 179.8° |
| C7 | N3 | H1 | H2 | 120.0° | 180.0° |
| CL1 | C17 | C16 | C12 | 179.6° | 179.2° |
| CL1 | C17 | C16 | C15 | 179.4° | 180.0° |
| CL1 | C17 | C12 | N4 | 0.5° | 0.3° |
| CL1 | C17 | C12 | C13 | 179.7° | 179.7° |
| CL1 | C17 | C16 | H10 | 0.6° | 0.8° |
| N2 | C7 | N1 | C10 | 179.4° | 180.0° |
| N2 | C7 | N1 | C1 | 0.0° | 0.2° |
| C7 | N2 | C2 | C1 | 0.0° | 0.0° |
| C7 | N2 | C2 | C3 | 179.5° | 179.8° |
| N2 | C7 | N3 | H1 | 0.0° | 0.1° |
| N2 | C7 | N3 | H2 | 120.0° | 180.0° |
| N1 | C7 | N2 | C2 | 0.0° | 0.1° |
| C7 | N1 | C10 | C1 | 179.2° | 179.7° |
| C7 | N1 | C10 | C11 | 111.0° | 90.3° |
| C7 | N1 | C1 | C2 | 0.0° | 0.2° |
| C7 | N1 | C1 | C6 | 179.8° | 179.8° |
| N1 | C7 | N3 | H1 | 179.7° | 180.0° |
| N1 | C7 | N3 | H2 | 59.6° | 0.0° |
| C7 | N1 | C10 | H7 | 9.3° | 29.7° |
| C7 | N1 | C10 | H8 | 128.8° | 149.8° |
| N2 | C2 | C1 | N1 | 0.0° | 0.2° |
| N2 | C2 | C1 | C3 | 179.6° | 179.8° |
| N2 | C2 | C1 | C6 | 179.8° | 179.9° |
| N2 | C2 | C3 | C4 | 180.0° | 179.8° |
| N2 | C2 | C3 | H11 | 0.0° | 0.2° |
| O1 | C11 | C10 | N1 | 19.2° | 0.0° |
| O1 | C11 | C10 | N4 | 180.0° | 180.0° |
| O1 | C11 | N4 | C12 | 0.4° | 5.0° |
| O1 | C11 | C10 | H7 | 101.0° | 120.0° |
| O1 | C11 | C10 | H8 | 139.5° | 119.9° |
| O1 | C11 | N4 | H15 | 179.6° | 175.0° |
| C17 | C16 | C15 | H10 | 180.0° | 179.2° |
| C16 | C17 | C12 | N4 | 180.0° | 179.5° |
| C16 | C17 | C12 | C13 | 0.1° | 0.5° |
| C17 | C16 | C15 | CL3 | 179.9° | 179.5° |
| C17 | C16 | C15 | C14 | 0.2° | 0.5° |
| C12 | C17 | C16 | C15 | 0.2° | 0.8° |
| C17 | C12 | N4 | C11 | 76.7° | 88.9° |
| C17 | C12 | N4 | C13 | 179.8° | 180.0° |
| C17 | C12 | C13 | C14 | 0.4° | 0.0° |
| C17 | C12 | C13 | CL2 | 179.3° | 179.7° |
| C12 | C17 | C16 | H10 | 179.9° | 180.0° |
| C17 | C12 | N4 | H15 | 103.2° | 91.1° |
| C16 | C15 | CL3 | C14 | 179.7° | 180.0° |
| C16 | C15 | C14 | C13 | 0.0° | 0.0° |
| C16 | C15 | C14 | H9 | 180.0° | 180.0° |
| N1 | C10 | C11 | H7 | 120.2° | 120.0° |
| N1 | C10 | C11 | H8 | 120.2° | 120.0° |
| N1 | C10 | C11 | N4 | 160.7° | 180.0° |
| C10 | N1 | C1 | C2 | 179.4° | 180.0° |
| C10 | N1 | C1 | C6 | 0.4° | 0.1° |
| N1 | C10 | H7 | H8 | 119.3° | 120.0° |
| C1 | N1 | C10 | C11 | 69.8° | 90.0° |
| N1 | C1 | C2 | C6 | 179.9° | 179.9° |
| N1 | C1 | C2 | C3 | 179.6° | 180.0° |
| N1 | C1 | C6 | C5 | 179.7° | 180.0° |
| N1 | C1 | C6 | H3 | 0.3° | 0.1° |
| C1 | N1 | C10 | H7 | 170.0° | 150.0° |
| C1 | N1 | C10 | H8 | 50.4° | 29.9° |
| C10 | C11 | N4 | C12 | 179.6° | 175.0° |
| C11 | C10 | H7 | H8 | 119.3° | 120.0° |
| C10 | C11 | N4 | H15 | 0.4° | 5.0° |
| C11 | N4 | C12 | H15 | 180.0° | 179.9° |
| C11 | N4 | C12 | C13 | 103.1° | 91.2° |
| N4 | C11 | C10 | H7 | 79.1° | 60.0° |
| N4 | C11 | C10 | H8 | 40.5° | 60.1° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.1° |
| C2 | C1 | C6 | H3 | 179.9° | 180.0° |
| C1 | C2 | C3 | H11 | 179.5° | 179.9° |
| C3 | C2 | C1 | C6 | 0.2° | 0.1° |
| C2 | C3 | C4 | H11 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.6° | 0.0° |
| C2 | C3 | C4 | C8 | 179.2° | 179.9° |
| N4 | C12 | C13 | C14 | 179.8° | 180.0° |
| N4 | C12 | C13 | CL2 | 0.8° | 0.3° |
| C12 | C13 | C14 | C15 | 0.3° | 0.3° |
| C12 | C13 | C14 | CL2 | 178.9° | 179.7° |
| C12 | C13 | C14 | H9 | 179.7° | 179.7° |
| C13 | C12 | N4 | H15 | 76.9° | 88.9° |
| C1 | C6 | C5 | H3 | 180.0° | 179.9° |
| C1 | C6 | C5 | C4 | 0.3° | 0.1° |
| C1 | C6 | C5 | C9 | 179.7° | 180.0° |
| C3 | C4 | C5 | C6 | 0.5° | 0.0° |
| C3 | C4 | C5 | C8 | 179.9° | 180.0° |
| C3 | C4 | C5 | C9 | 179.4° | 180.0° |
| C3 | C4 | C8 | H4 | 89.9° | 89.9° |
| C3 | C4 | C8 | H5 | 150.1° | 30.1° |
| C3 | C4 | C8 | H6 | 30.1° | 150.0° |
| CL3 | C15 | C14 | C13 | 179.7° | 180.0° |
| CL3 | C15 | C14 | H9 | 0.3° | 0.0° |
| CL3 | C15 | C16 | H10 | 0.1° | 0.2° |
| C15 | C14 | C13 | H9 | 180.0° | 180.0° |
| C15 | C14 | C13 | CL2 | 179.3° | 180.0° |
| C14 | C15 | C16 | H10 | 179.8° | 179.8° |
| CL2 | C13 | C14 | H9 | 0.7° | 0.0° |
| C6 | C5 | C4 | C9 | 179.9° | 180.0° |
| C6 | C5 | C4 | C8 | 179.3° | 180.0° |
| C6 | C5 | C9 | H12 | 89.9° | 90.0° |
| C6 | C5 | C9 | H13 | 150.0° | 30.0° |
| C6 | C5 | C9 | H14 | 30.1° | 150.0° |
| C4 | C5 | C6 | H3 | 179.7° | 180.0° |
| C5 | C4 | C8 | H4 | 89.9° | 90.0° |
| C5 | C4 | C8 | H5 | 30.1° | 150.0° |
| C5 | C4 | C8 | H6 | 150.1° | 30.0° |
| C5 | C4 | C3 | H11 | 179.3° | 180.0° |
| C4 | C5 | C9 | H12 | 90.0° | 90.0° |
| C4 | C5 | C9 | H13 | 30.0° | 150.0° |
| C4 | C5 | C9 | H14 | 150.0° | 30.0° |
| C8 | C4 | C5 | C9 | 0.8° | 0.0° |
| C4 | C8 | H4 | H5 | 120.0° | 120.0° |
| C4 | C8 | H4 | H6 | 120.0° | 120.0° |
| C4 | C8 | H5 | H6 | 120.0° | 120.0° |
| C8 | C4 | C3 | H11 | 0.8° | 0.0° |
| C9 | C5 | C6 | H3 | 0.4° | 0.0° |
| C5 | C9 | H12 | H13 | 120.0° | 120.0° |
| C5 | C9 | H12 | H14 | 120.0° | 120.0° |
| C5 | C9 | H13 | H14 | 120.0° | 120.0° |
| H4 | C8 | H5 | H6 | 120.0° | 120.0° |
| H12 | C9 | H13 | H14 | 120.0° | 119.9° |
