A1CTP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | sing | 1.39Å | 1.37Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.34Å | Aromatic |
| C14 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
| CL1 | C18 | sing | 1.74Å | 1.78Å | |
| C12 | C13 | sing | 1.51Å | 1.50Å | |
| C12 | C11 | sing | 1.40Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C17 | C11 | doub | 1.41Å | 1.41Å | Aromatic |
| C17 | N2 | sing | 1.39Å | 1.29Å | Aromatic |
| C11 | N4 | sing | 1.36Å | 1.39Å | Aromatic |
| C18 | C2 | doub | 1.38Å | 1.35Å | Aromatic |
| C18 | C7 | sing | 1.39Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | C9 | sing | 1.46Å | 1.49Å | |
| N2 | C10 | sing | 1.37Å | 1.27Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.52Å | |
| N1 | C8 | sing | 1.35Å | 1.35Å | |
| N1 | C7 | sing | 1.40Å | 1.47Å | |
| C8 | O2 | doub | 1.21Å | 1.21Å | |
| C7 | C6 | doub | 1.39Å | 1.36Å | Aromatic |
| N4 | C10 | doub | 1.31Å | 1.35Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.54Å | |
| C3 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | N3 | sing | 1.38Å | 1.36Å | |
| C4 | O1 | sing | 1.43Å | 1.36Å | |
| C6 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| N3 | H13 | sing | 0.97Å | 1.00Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.08Å | 1.08Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å | |
| O1 | H6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C15 | C16 | 123.6° | 120.4° |
| C15 | C14 | C12 | 121.5° | 120.5° |
| C15 | C14 | H17 | 119.2° | 119.7° |
| C14 | C15 | H18 | 118.2° | 119.8° |
| C15 | C16 | C17 | 117.1° | 119.8° |
| C16 | C15 | H18 | 118.2° | 119.8° |
| C15 | C16 | H19 | 121.5° | 120.1° |
| C14 | C12 | C13 | 121.2° | 120.1° |
| C14 | C12 | C11 | 116.0° | 119.8° |
| C12 | C14 | H17 | 119.2° | 119.8° |
| C16 | C17 | C11 | 119.1° | 120.0° |
| C16 | C17 | N2 | 136.6° | 133.9° |
| C17 | C16 | H19 | 121.4° | 120.1° |
| CL1 | C18 | C2 | 117.8° | 120.0° |
| CL1 | C18 | C7 | 117.6° | 120.0° |
| C13 | C12 | C11 | 122.8° | 120.1° |
| C12 | C13 | H15 | 109.5° | 109.5° |
| C12 | C13 | H16 | 109.5° | 109.5° |
| C12 | C13 | H14 | 109.5° | 109.4° |
| C12 | C11 | C17 | 122.6° | 119.5° |
| C12 | C11 | N4 | 130.3° | 133.4° |
| C1 | C2 | C18 | 123.0° | 120.0° |
| C1 | C2 | C3 | 120.3° | 119.9° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C11 | C17 | N2 | 104.2° | 106.1° |
| C17 | C11 | N4 | 107.0° | 107.1° |
| C17 | N2 | C9 | 122.4° | 126.4° |
| C17 | N2 | C10 | 114.7° | 107.2° |
| C11 | N4 | C10 | 104.9° | 109.6° |
| C2 | C18 | C7 | 124.6° | 119.9° |
| C18 | C2 | C3 | 116.8° | 120.1° |
| C18 | C7 | N1 | 119.1° | 120.0° |
| C18 | C7 | C6 | 119.4° | 119.8° |
| C2 | C3 | C4 | 115.7° | 119.9° |
| C2 | C3 | C5 | 120.9° | 120.1° |
| C9 | N2 | C10 | 122.9° | 126.4° |
| N2 | C9 | C8 | 109.9° | 109.5° |
| N2 | C9 | H11 | 109.4° | 109.5° |
| N2 | C9 | H10 | 109.4° | 109.5° |
| N2 | C10 | N4 | 109.2° | 109.9° |
| N2 | C10 | N3 | 130.3° | 125.0° |
| C9 | C8 | N1 | 112.7° | 120.0° |
| C9 | C8 | O2 | 123.2° | 120.0° |
| C8 | C9 | H11 | 109.4° | 109.4° |
| C8 | C9 | H10 | 109.4° | 109.5° |
| C8 | N1 | C7 | 121.4° | 120.0° |
| N1 | C8 | O2 | 124.0° | 120.0° |
| C8 | N1 | H9 | 119.3° | 120.0° |
| N1 | C7 | C6 | 121.3° | 120.1° |
| C7 | N1 | H9 | 119.3° | 120.0° |
| C7 | C6 | C5 | 118.1° | 120.0° |
| C7 | C6 | H8 | 120.9° | 120.0° |
| N4 | C10 | N3 | 120.4° | 125.0° |
| C4 | C3 | C5 | 123.3° | 120.0° |
| C3 | C4 | O1 | 109.5° | 109.5° |
| C3 | C4 | H4 | 109.5° | 109.5° |
| C3 | C4 | H5 | 109.5° | 109.4° |
| C3 | C5 | C6 | 120.1° | 120.1° |
| C3 | C5 | H7 | 119.9° | 119.9° |
| C10 | N3 | H12 | 109.5° | 120.0° |
| C10 | N3 | H13 | 109.4° | 120.0° |
| O1 | C4 | H4 | 109.5° | 109.5° |
| O1 | C4 | H5 | 109.5° | 109.5° |
| C4 | O1 | H6 | 109.5° | 114.0° |
| C6 | C5 | H7 | 119.9° | 120.0° |
| C5 | C6 | H8 | 121.0° | 120.0° |
| H4 | C4 | H5 | 109.4° | 109.5° |
| H11 | C9 | H10 | 109.4° | 109.5° |
| H15 | C13 | H16 | 109.5° | 109.5° |
| H15 | C13 | H14 | 109.5° | 109.5° |
| H16 | C13 | H14 | 109.5° | 109.5° |
| H12 | N3 | H13 | 109.5° | 120.0° |
| H3 | C1 | H1 | 109.4° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C15 | C16 | H18 | 180.0° | 180.0° |
| C15 | C14 | C12 | H17 | 180.0° | 179.7° |
| C14 | C15 | C16 | C17 | 0.2° | 0.0° |
| C15 | C14 | C12 | C13 | 179.7° | 179.8° |
| C15 | C14 | C12 | C11 | 1.2° | 0.3° |
| C14 | C15 | C16 | H19 | 179.8° | 180.0° |
| C16 | C15 | C14 | C12 | 0.7° | 0.0° |
| C15 | C16 | C17 | H19 | 180.0° | 180.0° |
| C15 | C16 | C17 | C11 | 0.4° | 0.3° |
| C15 | C16 | C17 | N2 | 176.7° | 180.0° |
| C16 | C15 | C14 | H17 | 179.3° | 179.8° |
| C14 | C12 | C13 | C11 | 179.0° | 179.9° |
| C14 | C12 | C11 | C17 | 1.0° | 0.6° |
| C14 | C12 | C11 | N4 | 179.1° | 180.0° |
| C14 | C12 | C13 | H15 | 90.5° | 90.0° |
| C14 | C12 | C13 | H16 | 149.5° | 150.0° |
| C14 | C12 | C13 | H14 | 29.5° | 30.0° |
| C12 | C14 | C15 | H18 | 179.3° | 180.0° |
| C16 | C17 | C11 | C12 | 0.2° | 0.5° |
| C16 | C17 | C11 | N2 | 177.4° | 179.8° |
| C16 | C17 | C11 | N4 | 178.7° | 179.9° |
| C16 | C17 | N2 | C9 | 3.1° | 0.0° |
| C16 | C17 | N2 | C10 | 178.4° | 180.0° |
| C17 | C16 | C15 | H18 | 179.8° | 180.0° |
| CL1 | C18 | C2 | C1 | 0.2° | 0.3° |
| CL1 | C18 | C2 | C7 | 179.3° | 179.7° |
| CL1 | C18 | C2 | C3 | 178.7° | 180.0° |
| CL1 | C18 | C7 | N1 | 2.4° | 0.0° |
| CL1 | C18 | C7 | C6 | 177.3° | 180.0° |
| C13 | C12 | C11 | C17 | 179.9° | 179.5° |
| C13 | C12 | C11 | N4 | 1.8° | 0.1° |
| C13 | C12 | C14 | H17 | 0.3° | 0.0° |
| C12 | C13 | H15 | H16 | 120.0° | 120.0° |
| C12 | C13 | H15 | H14 | 120.0° | 120.0° |
| C12 | C13 | H16 | H14 | 120.0° | 120.0° |
| C12 | C11 | C17 | N4 | 178.5° | 179.6° |
| C12 | C11 | C17 | N2 | 177.2° | 179.7° |
| C12 | C11 | N4 | C10 | 177.8° | 179.4° |
| C11 | C12 | C14 | H17 | 178.8° | 180.0° |
| C11 | C12 | C13 | H15 | 90.5° | 90.0° |
| C11 | C12 | C13 | H16 | 29.5° | 30.0° |
| C11 | C12 | C13 | H14 | 149.5° | 150.0° |
| C1 | C2 | C18 | C3 | 178.9° | 179.8° |
| C1 | C2 | C18 | C7 | 179.5° | 180.0° |
| C1 | C2 | C3 | C4 | 0.8° | 0.2° |
| C1 | C2 | C3 | C5 | 176.8° | 179.8° |
| C2 | C1 | H3 | H1 | 120.0° | 120.0° |
| C2 | C1 | H3 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H2 | 120.0° | 119.9° |
| C11 | C17 | N2 | C9 | 179.8° | 179.7° |
| C11 | C17 | N2 | C10 | 1.7° | 0.2° |
| C17 | C11 | N4 | C10 | 0.6° | 0.1° |
| C11 | C17 | C16 | H19 | 179.6° | 179.7° |
| N2 | C17 | C11 | N4 | 1.3° | 0.1° |
| C17 | N2 | C9 | C10 | 178.4° | 180.0° |
| C17 | N2 | C9 | C8 | 85.5° | 90.1° |
| C17 | N2 | C10 | N4 | 1.4° | 0.3° |
| C17 | N2 | C10 | N3 | 178.4° | 180.0° |
| C17 | N2 | C9 | H11 | 154.4° | 150.0° |
| C17 | N2 | C9 | H10 | 34.5° | 30.0° |
| N2 | C17 | C16 | H19 | 3.3° | 0.0° |
| C11 | N4 | C10 | N2 | 0.4° | 0.2° |
| C11 | N4 | C10 | N3 | 177.8° | 179.9° |
| C2 | C18 | C7 | N1 | 176.9° | 179.7° |
| C2 | C18 | C7 | C6 | 2.0° | 0.3° |
| C18 | C2 | C3 | C4 | 178.2° | 180.0° |
| C18 | C2 | C3 | C5 | 2.1° | 0.0° |
| C18 | C2 | C1 | H3 | 90.6° | 90.0° |
| C18 | C2 | C1 | H1 | 149.4° | 150.0° |
| C18 | C2 | C1 | H2 | 29.4° | 30.0° |
| C7 | C18 | C2 | C3 | 0.6° | 0.3° |
| C18 | C7 | N1 | C8 | 93.1° | 155.2° |
| C18 | C7 | N1 | C6 | 174.8° | 180.0° |
| C18 | C7 | C6 | C5 | 0.7° | 0.0° |
| C18 | C7 | C6 | H8 | 179.3° | 180.0° |
| C18 | C7 | N1 | H9 | 86.9° | 24.9° |
| C2 | C3 | C4 | C5 | 175.9° | 180.0° |
| C2 | C3 | C4 | O1 | 178.0° | 180.0° |
| C2 | C3 | C5 | C6 | 3.3° | 0.3° |
| C2 | C3 | C4 | H4 | 57.9° | 60.0° |
| C2 | C3 | C4 | H5 | 62.0° | 60.0° |
| C2 | C3 | C5 | H7 | 176.7° | 180.0° |
| C3 | C2 | C1 | H3 | 90.5° | 90.3° |
| C3 | C2 | C1 | H1 | 29.4° | 29.8° |
| C3 | C2 | C1 | H2 | 149.5° | 149.7° |
| N2 | C9 | C8 | H11 | 120.1° | 120.0° |
| N2 | C9 | C8 | H10 | 120.1° | 120.1° |
| N2 | C9 | C8 | N1 | 168.2° | 180.0° |
| N2 | C9 | C8 | O2 | 14.1° | 0.1° |
| C9 | N2 | C10 | N4 | 179.9° | 179.7° |
| C9 | N2 | C10 | N3 | 3.1° | 0.0° |
| N2 | C9 | H11 | H10 | 119.8° | 120.0° |
| C10 | N2 | C9 | C8 | 92.9° | 90.0° |
| N2 | C10 | N4 | N3 | 177.4° | 179.7° |
| C10 | N2 | C9 | H11 | 27.2° | 29.9° |
| C10 | N2 | C9 | H10 | 147.0° | 150.0° |
| N2 | C10 | N3 | H12 | 176.8° | 0.0° |
| N2 | C10 | N3 | H13 | 56.8° | 180.0° |
| C9 | C8 | N1 | O2 | 177.6° | 179.9° |
| C9 | C8 | N1 | C7 | 179.0° | 174.4° |
| C8 | C9 | H11 | H10 | 119.8° | 120.0° |
| C9 | C8 | N1 | H9 | 1.0° | 5.5° |
| C8 | N1 | C7 | H9 | 180.0° | 179.9° |
| C8 | N1 | C7 | C6 | 92.1° | 24.8° |
| N1 | C8 | C9 | H11 | 71.7° | 60.0° |
| N1 | C8 | C9 | H10 | 48.1° | 60.0° |
| C7 | N1 | C8 | O2 | 1.4° | 5.5° |
| N1 | C7 | C6 | C5 | 175.5° | 180.0° |
| N1 | C7 | C6 | H8 | 4.5° | 0.0° |
| O2 | C8 | C9 | H11 | 106.0° | 120.1° |
| O2 | C8 | C9 | H10 | 134.2° | 120.0° |
| O2 | C8 | N1 | H9 | 178.6° | 174.6° |
| C7 | C6 | C5 | C3 | 1.8° | 0.3° |
| C7 | C6 | C5 | H8 | 180.0° | 180.0° |
| C7 | C6 | C5 | H7 | 178.2° | 179.9° |
| C6 | C7 | N1 | H9 | 87.9° | 155.1° |
| N4 | C10 | N3 | H12 | 0.0° | 179.7° |
| N4 | C10 | N3 | H13 | 120.0° | 0.3° |
| C3 | C4 | O1 | H4 | 120.0° | 120.0° |
| C3 | C4 | O1 | H5 | 120.0° | 120.0° |
| C4 | C3 | C5 | C6 | 179.1° | 179.7° |
| C3 | C4 | H4 | H5 | 120.0° | 120.0° |
| C4 | C3 | C5 | H7 | 0.9° | 0.0° |
| C3 | C4 | O1 | H6 | 180.0° | 180.0° |
| C5 | C3 | C4 | O1 | 2.0° | 0.0° |
| C3 | C5 | C6 | H7 | 180.0° | 179.7° |
| C5 | C3 | C4 | H4 | 118.0° | 120.0° |
| C5 | C3 | C4 | H5 | 122.0° | 120.0° |
| C3 | C5 | C6 | H8 | 178.2° | 179.7° |
| C10 | N3 | H12 | H13 | 120.0° | 180.0° |
| O1 | C4 | H4 | H5 | 120.0° | 120.0° |
| H4 | C4 | O1 | H6 | 60.0° | 60.1° |
| H5 | C4 | O1 | H6 | 60.0° | 60.0° |
| H17 | C14 | C15 | H18 | 0.7° | 0.3° |
| H7 | C5 | C6 | H8 | 1.8° | 0.1° |
| H15 | C13 | H16 | H14 | 120.0° | 120.0° |
| H3 | C1 | H1 | H2 | 120.0° | 120.0° |
| H18 | C15 | C16 | H19 | 0.2° | 0.0° |
