A1CEU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N4 | C18 | sing | 1.38Å | 1.45Å | |
| N2 | C18 | doub | 1.33Å | 1.29Å | Aromatic |
| N2 | C17 | sing | 1.33Å | 1.31Å | Aromatic |
| N5 | C17 | sing | 1.38Å | 1.45Å | |
| C18 | N3 | sing | 1.32Å | 1.30Å | Aromatic |
| C17 | C14 | doub | 1.42Å | 1.40Å | Aromatic |
| N3 | C15 | doub | 1.34Å | 1.33Å | Aromatic |
| C14 | C15 | sing | 1.42Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.36Å | 1.39Å | Aromatic |
| C16 | C11 | doub | 1.36Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.53Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C4 | sing | 1.51Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | N1 | sing | 1.46Å | 1.46Å | |
| C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.45Å | |
| C6 | CL1 | sing | 1.74Å | 1.78Å | |
| N1 | C9 | sing | 1.35Å | 1.45Å | |
| C8 | C9 | sing | 1.50Å | 1.53Å | |
| C9 | O1 | doub | 1.21Å | 1.40Å | |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| N4 | H14 | sing | 0.97Å | 1.00Å | |
| N5 | H15 | sing | 0.97Å | 1.00Å | |
| N5 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C18 | N2 | 119.5° | 118.6° |
| N4 | C18 | N3 | 119.5° | 118.6° |
| C18 | N4 | H13 | 109.5° | 120.0° |
| C18 | N4 | H14 | 109.4° | 120.0° |
| C18 | N2 | C17 | 123.6° | 121.4° |
| N2 | C18 | N3 | 120.9° | 122.8° |
| N2 | C17 | N5 | 120.9° | 120.8° |
| N2 | C17 | C14 | 118.0° | 118.3° |
| N5 | C17 | C14 | 121.0° | 120.9° |
| C17 | N5 | H15 | 109.5° | 120.0° |
| C17 | N5 | H16 | 109.5° | 120.0° |
| C18 | N3 | C15 | 121.3° | 120.4° |
| C17 | C14 | C15 | 117.1° | 118.3° |
| C17 | C14 | C13 | 122.9° | 122.0° |
| N3 | C15 | C14 | 119.0° | 118.8° |
| N3 | C15 | C16 | 120.7° | 121.9° |
| C15 | C14 | C13 | 120.0° | 119.7° |
| C14 | C15 | C16 | 120.3° | 119.3° |
| C14 | C13 | C12 | 119.8° | 119.5° |
| C14 | C13 | H6 | 120.1° | 120.3° |
| C15 | C16 | C11 | 119.8° | 119.6° |
| C15 | C16 | H9 | 120.1° | 120.2° |
| C13 | C12 | C11 | 120.7° | 120.8° |
| C13 | C12 | H5 | 119.6° | 119.6° |
| C12 | C13 | H6 | 120.1° | 120.2° |
| C16 | C11 | C12 | 119.3° | 121.0° |
| C16 | C11 | C10 | 120.1° | 119.5° |
| C11 | C16 | H9 | 120.1° | 120.2° |
| C12 | C11 | C10 | 120.6° | 119.5° |
| C11 | C12 | H5 | 119.7° | 119.6° |
| C11 | C10 | N1 | 110.8° | 109.5° |
| C11 | C10 | H3 | 109.2° | 109.5° |
| C11 | C10 | H4 | 109.1° | 109.4° |
| C2 | C3 | C4 | 118.3° | 120.1° |
| C3 | C2 | C1 | 119.9° | 120.2° |
| C3 | C2 | H8 | 120.0° | 119.9° |
| C2 | C3 | H10 | 120.8° | 120.0° |
| C3 | C4 | C7 | 114.4° | 120.2° |
| C3 | C4 | C5 | 123.8° | 120.0° |
| C4 | C3 | H10 | 120.8° | 120.0° |
| C2 | C1 | C6 | 119.2° | 120.0° |
| C2 | C1 | H7 | 120.4° | 119.9° |
| C1 | C2 | H8 | 120.0° | 119.9° |
| C4 | C7 | C8 | 112.3° | 109.6° |
| C7 | C4 | C5 | 121.8° | 119.8° |
| C4 | C7 | H11 | 108.8° | 109.4° |
| C4 | C7 | H12 | 108.8° | 109.5° |
| C7 | C8 | C9 | 109.6° | 110.2° |
| C7 | C8 | H1 | 109.4° | 108.7° |
| C7 | C8 | H2 | 109.4° | 109.8° |
| C8 | C7 | H11 | 108.7° | 109.4° |
| C8 | C7 | H12 | 108.8° | 109.5° |
| C4 | C5 | C6 | 115.9° | 119.9° |
| C4 | C5 | N1 | 115.4° | 120.0° |
| C1 | C6 | C5 | 122.8° | 119.9° |
| C1 | C6 | CL1 | 118.2° | 120.0° |
| C6 | C1 | H7 | 120.4° | 120.0° |
| C10 | N1 | C5 | 119.1° | 119.8° |
| C10 | N1 | C9 | 118.2° | 119.8° |
| N1 | C10 | H3 | 109.2° | 109.5° |
| N1 | C10 | H4 | 109.2° | 109.4° |
| C6 | C5 | N1 | 128.7° | 120.2° |
| C5 | C6 | CL1 | 119.0° | 120.1° |
| C5 | N1 | C9 | 119.9° | 120.4° |
| N1 | C9 | C8 | 119.9° | 120.9° |
| N1 | C9 | O1 | 120.0° | 119.5° |
| C8 | C9 | O1 | 120.1° | 119.6° |
| C9 | C8 | H1 | 109.5° | 109.4° |
| C9 | C8 | H2 | 109.5° | 109.4° |
| H1 | C8 | H2 | 109.5° | 109.4° |
| H3 | C10 | H4 | 109.5° | 109.4° |
| H11 | C7 | H12 | 109.5° | 109.4° |
| H13 | N4 | H14 | 109.5° | 120.0° |
| H15 | N5 | H16 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C18 | N2 | N3 | 180.0° | 179.9° |
| N4 | C18 | N2 | C17 | 180.0° | 180.0° |
| N4 | C18 | N3 | C15 | 180.0° | 179.9° |
| C18 | N4 | H13 | H14 | 120.0° | 180.0° |
| C18 | N2 | C17 | N5 | 180.0° | 180.0° |
| C18 | N2 | C17 | C14 | 0.0° | 0.0° |
| N2 | C18 | N3 | C15 | 0.1° | 0.2° |
| N2 | C18 | N4 | H13 | 0.0° | 179.9° |
| N2 | C18 | N4 | H14 | 120.0° | 0.0° |
| N2 | C17 | N5 | C14 | 180.0° | 180.0° |
| C17 | N2 | C18 | N3 | 0.1° | 0.1° |
| N2 | C17 | C14 | C15 | 0.0° | 0.0° |
| N2 | C17 | C14 | C13 | 180.0° | 179.8° |
| N2 | C17 | N5 | H15 | 0.0° | 180.0° |
| N2 | C17 | N5 | H16 | 120.0° | 0.0° |
| N5 | C17 | C14 | C15 | 180.0° | 180.0° |
| N5 | C17 | C14 | C13 | 0.0° | 0.2° |
| C17 | N5 | H15 | H16 | 120.0° | 180.0° |
| C18 | N3 | C15 | C14 | 0.0° | 0.1° |
| C18 | N3 | C15 | C16 | 180.0° | 180.0° |
| N3 | C18 | N4 | H13 | 180.0° | 0.0° |
| N3 | C18 | N4 | H14 | 60.0° | 179.9° |
| C17 | C14 | C15 | N3 | 0.0° | 0.1° |
| C17 | C14 | C15 | C13 | 180.0° | 179.8° |
| C17 | C14 | C15 | C16 | 180.0° | 179.9° |
| C17 | C14 | C13 | C12 | 179.9° | 180.0° |
| C17 | C14 | C13 | H6 | 0.1° | 0.0° |
| C14 | C17 | N5 | H15 | 180.0° | 0.0° |
| C14 | C17 | N5 | H16 | 59.9° | 180.0° |
| N3 | C15 | C14 | C16 | 180.0° | 179.8° |
| N3 | C15 | C14 | C13 | 180.0° | 179.8° |
| N3 | C15 | C16 | C11 | 179.9° | 179.9° |
| N3 | C15 | C16 | H9 | 0.1° | 0.2° |
| C15 | C14 | C13 | C12 | 0.0° | 0.3° |
| C14 | C15 | C16 | C11 | 0.1° | 0.1° |
| C15 | C14 | C13 | H6 | 180.0° | 179.8° |
| C14 | C15 | C16 | H9 | 179.9° | 180.0° |
| C13 | C14 | C15 | C16 | 0.0° | 0.3° |
| C14 | C13 | C12 | H6 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.2° | 0.0° |
| C14 | C13 | C12 | H5 | 179.8° | 180.0° |
| C15 | C16 | C11 | H9 | 180.0° | 179.9° |
| C15 | C16 | C11 | C12 | 0.3° | 0.2° |
| C15 | C16 | C11 | C10 | 179.8° | 179.9° |
| C13 | C12 | C11 | C16 | 0.3° | 0.3° |
| C13 | C12 | C11 | H5 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 179.8° | 180.0° |
| C16 | C11 | C12 | C10 | 179.5° | 179.7° |
| C16 | C11 | C10 | N1 | 152.6° | 90.3° |
| C16 | C11 | C10 | H3 | 32.4° | 29.8° |
| C16 | C11 | C10 | H4 | 87.2° | 149.8° |
| C16 | C11 | C12 | H5 | 179.7° | 179.7° |
| C12 | C11 | C10 | N1 | 27.9° | 90.0° |
| C12 | C11 | C10 | H3 | 148.1° | 150.0° |
| C12 | C11 | C10 | H4 | 92.3° | 30.0° |
| C11 | C12 | C13 | H6 | 179.8° | 179.9° |
| C12 | C11 | C16 | H9 | 179.7° | 179.7° |
| C11 | C10 | N1 | H3 | 120.2° | 120.1° |
| C11 | C10 | N1 | H4 | 120.2° | 119.9° |
| C11 | C10 | N1 | C5 | 77.5° | 140.4° |
| C11 | C10 | N1 | C9 | 83.8° | 39.6° |
| C11 | C10 | H3 | H4 | 119.4° | 120.0° |
| C10 | C11 | C12 | H5 | 0.2° | 0.0° |
| C10 | C11 | C16 | H9 | 0.2° | 0.0° |
| C2 | C3 | C4 | H10 | 180.0° | 179.9° |
| C3 | C2 | C1 | H8 | 180.0° | 179.9° |
| C2 | C3 | C4 | C7 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 0.5° | 0.1° |
| C3 | C2 | C1 | C6 | 0.0° | 0.1° |
| C3 | C2 | C1 | H7 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.2° | 0.1° |
| C3 | C4 | C7 | C5 | 179.5° | 179.8° |
| C3 | C4 | C7 | C8 | 141.1° | 146.3° |
| C3 | C4 | C5 | C6 | 0.6° | 0.0° |
| C3 | C4 | C5 | N1 | 179.9° | 180.0° |
| C4 | C3 | C2 | H8 | 179.8° | 180.0° |
| C3 | C4 | C7 | H11 | 98.5° | 93.7° |
| C3 | C4 | C7 | H12 | 20.7° | 26.2° |
| C2 | C1 | C6 | H7 | 180.0° | 179.9° |
| C2 | C1 | C6 | C5 | 0.2° | 0.1° |
| C2 | C1 | C6 | CL1 | 180.0° | 179.9° |
| C1 | C2 | C3 | H10 | 179.8° | 179.9° |
| C4 | C7 | C8 | H11 | 120.4° | 120.0° |
| C4 | C7 | C8 | H12 | 120.5° | 120.1° |
| C7 | C4 | C5 | C6 | 180.0° | 179.8° |
| C7 | C4 | C5 | N1 | 0.5° | 0.2° |
| C4 | C7 | C8 | C9 | 45.7° | 48.1° |
| C4 | C7 | C8 | H1 | 165.7° | 71.7° |
| C4 | C7 | C8 | H2 | 74.4° | 168.7° |
| C7 | C4 | C3 | H10 | 0.0° | 0.2° |
| C4 | C7 | H11 | H12 | 118.7° | 120.0° |
| C8 | C7 | C4 | C5 | 39.4° | 33.9° |
| C7 | C8 | C9 | N1 | 19.4° | 34.5° |
| C7 | C8 | C9 | H1 | 120.0° | 119.4° |
| C7 | C8 | C9 | H2 | 120.0° | 120.8° |
| C7 | C8 | C9 | O1 | 160.3° | 145.5° |
| C7 | C8 | H1 | H2 | 119.9° | 119.9° |
| C8 | C7 | H11 | H12 | 118.7° | 120.0° |
| C4 | C5 | C6 | C1 | 0.4° | 0.1° |
| C4 | C5 | N1 | C10 | 131.4° | 161.5° |
| C4 | C5 | C6 | N1 | 179.4° | 180.0° |
| C4 | C5 | C6 | CL1 | 179.7° | 179.9° |
| C4 | C5 | N1 | C9 | 29.6° | 18.5° |
| C5 | C4 | C3 | H10 | 179.5° | 180.0° |
| C5 | C4 | C7 | H11 | 81.0° | 86.1° |
| C5 | C4 | C7 | H12 | 159.8° | 154.0° |
| C1 | C6 | C5 | CL1 | 179.9° | 180.0° |
| C1 | C6 | C5 | N1 | 179.8° | 179.9° |
| C6 | C1 | C2 | H8 | 180.0° | 180.0° |
| C10 | N1 | C5 | C6 | 49.2° | 18.5° |
| C10 | N1 | C5 | C9 | 161.0° | 180.0° |
| C10 | N1 | C9 | C8 | 141.9° | 179.7° |
| C10 | N1 | C9 | O1 | 37.8° | 0.3° |
| N1 | C10 | H3 | H4 | 119.4° | 120.0° |
| C6 | C5 | N1 | C9 | 149.8° | 161.5° |
| C5 | C6 | C1 | H7 | 179.9° | 180.0° |
| N1 | C5 | C6 | CL1 | 0.3° | 0.1° |
| C5 | N1 | C9 | C8 | 19.3° | 0.3° |
| C5 | N1 | C9 | O1 | 161.0° | 179.7° |
| C5 | N1 | C10 | H3 | 42.7° | 20.3° |
| C5 | N1 | C10 | H4 | 162.3° | 99.7° |
| CL1 | C6 | C1 | H7 | 0.0° | 0.0° |
| N1 | C9 | C8 | O1 | 179.7° | 179.9° |
| N1 | C9 | C8 | H1 | 139.4° | 85.0° |
| N1 | C9 | C8 | H2 | 100.6° | 155.2° |
| C9 | N1 | C10 | H3 | 156.0° | 159.7° |
| C9 | N1 | C10 | H4 | 36.3° | 80.3° |
| C9 | C8 | H1 | H2 | 120.0° | 119.8° |
| C9 | C8 | C7 | H11 | 74.8° | 71.8° |
| C9 | C8 | C7 | H12 | 166.1° | 168.3° |
| O1 | C9 | C8 | H1 | 40.3° | 95.1° |
| O1 | C9 | C8 | H2 | 79.7° | 24.7° |
| H1 | C8 | C7 | H11 | 45.3° | 168.4° |
| H1 | C8 | C7 | H12 | 73.8° | 48.4° |
| H2 | C8 | C7 | H11 | 165.2° | 48.7° |
| H2 | C8 | C7 | H12 | 46.1° | 71.2° |
| H5 | C12 | C13 | H6 | 0.2° | 0.0° |
| H7 | C1 | C2 | H8 | 0.0° | 0.1° |
| H8 | C2 | C3 | H10 | 0.2° | 0.1° |
