A1DAG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C4 | sing | 1.74Å | 1.74Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| N3 | C12 | doub | 1.29Å | 1.28Å | |
| C12 | C10 | sing | 1.48Å | 1.51Å | |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| C10 | N2 | sing | 1.33Å | 1.35Å | Aromatic |
| O | C7 | doub | 1.21Å | 1.22Å | |
| N1 | C9 | sing | 1.32Å | 1.34Å | Aromatic |
| N2 | C11 | doub | 1.32Å | 1.34Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.51Å | 1.52Å | |
| C8 | N | sing | 1.40Å | 1.41Å | |
| C7 | N | sing | 1.35Å | 1.34Å | |
| C7 | C6 | sing | 1.51Å | 1.52Å | |
| C6 | C13 | sing | 1.53Å | 1.55Å | |
| C13 | C17 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C16 | N4 | sing | 1.47Å | 1.47Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | N4 | sing | 1.47Å | 1.47Å | |
| N4 | C18 | sing | 1.35Å | 1.36Å | |
| C18 | C19 | sing | 1.51Å | 1.50Å | |
| C18 | O1 | doub | 1.21Å | 1.23Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C6 | H17 | sing | 1.09Å | 1.10Å | |
| C5 | H18 | sing | 1.08Å | 1.08Å | |
| C | H19 | sing | 1.08Å | 1.08Å | |
| N | H20 | sing | 0.97Å | 1.00Å | |
| N3 | H21 | sing | 0.97Å | 1.00Å | |
| C9 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C4 | C3 | 119.2° | 120.0° |
| CL | C4 | C5 | 119.5° | 120.0° |
| C4 | C3 | C2 | 119.1° | 120.0° |
| C3 | C4 | C5 | 121.2° | 120.0° |
| C4 | C3 | H2 | 120.4° | 120.0° |
| C3 | C2 | C1 | 121.1° | 120.0° |
| C3 | C2 | H1 | 119.4° | 120.0° |
| C2 | C3 | H2 | 120.5° | 120.0° |
| N3 | C12 | C10 | 116.9° | 120.0° |
| N3 | C12 | H4 | 121.5° | 120.0° |
| C12 | N3 | H21 | 112.0° | 120.0° |
| C12 | C10 | N1 | 120.7° | 119.1° |
| C12 | C10 | N2 | 115.8° | 119.1° |
| C10 | C12 | H4 | 121.6° | 120.0° |
| C4 | C5 | C | 119.1° | 120.0° |
| C4 | C5 | H18 | 120.5° | 120.0° |
| C2 | C1 | C | 118.4° | 120.0° |
| C2 | C1 | C6 | 120.4° | 119.9° |
| C1 | C2 | H1 | 119.4° | 120.0° |
| N1 | C10 | N2 | 123.5° | 121.8° |
| C10 | N1 | C9 | 117.4° | 120.8° |
| C10 | N2 | C11 | 117.6° | 120.8° |
| O | C7 | N | 123.8° | 120.0° |
| O | C7 | C6 | 121.9° | 120.0° |
| N1 | C9 | C8 | 123.5° | 119.1° |
| N1 | C9 | H22 | 118.2° | 120.4° |
| N2 | C11 | C8 | 123.6° | 119.0° |
| N2 | C11 | H3 | 118.2° | 120.5° |
| C9 | C8 | C11 | 114.4° | 118.4° |
| C9 | C8 | N | 127.6° | 120.8° |
| C8 | C9 | H22 | 118.3° | 120.5° |
| C5 | C | C1 | 121.1° | 120.0° |
| C | C5 | H18 | 120.5° | 120.0° |
| C5 | C | H19 | 119.4° | 120.0° |
| C11 | C8 | N | 117.9° | 120.7° |
| C8 | C11 | H3 | 118.2° | 120.4° |
| C | C1 | C6 | 121.1° | 120.0° |
| C1 | C | H19 | 119.5° | 120.0° |
| C1 | C6 | C7 | 106.6° | 109.5° |
| C1 | C6 | C13 | 113.8° | 109.4° |
| C1 | C6 | H17 | 108.3° | 109.4° |
| C8 | N | C7 | 128.7° | 120.0° |
| C8 | N | H20 | 115.6° | 120.0° |
| N | C7 | C6 | 114.0° | 120.0° |
| C7 | N | H20 | 115.6° | 120.0° |
| C7 | C6 | C13 | 111.9° | 109.5° |
| C7 | C6 | H17 | 108.2° | 109.5° |
| C6 | C13 | C17 | 111.7° | 109.5° |
| C6 | C13 | C14 | 111.7° | 109.4° |
| C6 | C13 | H5 | 107.7° | 109.4° |
| C13 | C6 | H17 | 107.9° | 109.5° |
| C17 | C13 | C14 | 109.7° | 109.5° |
| C13 | C17 | C16 | 109.4° | 109.3° |
| C17 | C13 | H5 | 107.9° | 109.5° |
| C13 | C17 | H12 | 109.5° | 109.5° |
| C13 | C17 | H13 | 109.5° | 109.5° |
| C13 | C14 | C15 | 109.5° | 109.3° |
| C14 | C13 | H5 | 107.9° | 109.5° |
| C13 | C14 | H6 | 109.5° | 109.6° |
| C13 | C14 | H7 | 109.5° | 109.5° |
| C17 | C16 | N4 | 110.9° | 108.8° |
| C17 | C16 | H10 | 109.1° | 109.6° |
| C17 | C16 | H11 | 109.1° | 109.7° |
| C16 | C17 | H12 | 109.5° | 109.5° |
| C16 | C17 | H13 | 109.5° | 109.5° |
| C16 | N4 | C15 | 113.0° | 118.7° |
| C16 | N4 | C18 | 121.7° | 120.7° |
| N4 | C16 | H10 | 109.1° | 109.6° |
| N4 | C16 | H11 | 109.1° | 109.6° |
| C14 | C15 | N4 | 110.9° | 108.7° |
| C15 | C14 | H6 | 109.5° | 109.5° |
| C15 | C14 | H7 | 109.4° | 109.5° |
| C14 | C15 | H8 | 109.1° | 109.6° |
| C14 | C15 | H9 | 109.1° | 109.6° |
| C15 | N4 | C18 | 125.3° | 120.6° |
| N4 | C15 | H8 | 109.1° | 109.6° |
| N4 | C15 | H9 | 109.1° | 109.6° |
| N4 | C18 | C19 | 118.3° | 119.9° |
| N4 | C18 | O1 | 120.8° | 120.1° |
| C19 | C18 | O1 | 120.9° | 120.0° |
| C18 | C19 | H14 | 109.5° | 109.5° |
| C18 | C19 | H15 | 109.5° | 109.5° |
| C18 | C19 | H16 | 109.5° | 109.5° |
| H6 | C14 | H7 | 109.4° | 109.5° |
| H8 | C15 | H9 | 109.4° | 109.7° |
| H10 | C16 | H11 | 109.5° | 109.6° |
| H12 | C17 | H13 | 109.5° | 109.5° |
| H14 | C19 | H15 | 109.5° | 109.5° |
| H14 | C19 | H16 | 109.4° | 109.4° |
| H15 | C19 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C4 | C3 | C5 | 176.9° | 180.0° |
| CL | C4 | C3 | C2 | 175.6° | 180.0° |
| CL | C4 | C5 | C | 176.0° | 180.0° |
| CL | C4 | C3 | H2 | 4.4° | 0.0° |
| CL | C4 | C5 | H18 | 4.0° | 0.0° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.6° | 0.0° |
| C3 | C4 | C5 | C | 0.9° | 0.0° |
| C4 | C3 | C2 | H1 | 179.4° | 180.0° |
| C3 | C4 | C5 | H18 | 179.1° | 180.0° |
| C2 | C3 | C4 | C5 | 1.3° | 0.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | C | 0.5° | 0.0° |
| C3 | C2 | C1 | C6 | 178.3° | 179.7° |
| N3 | C12 | C10 | H4 | 180.0° | 180.0° |
| N3 | C12 | C10 | N1 | 16.9° | 180.0° |
| N3 | C12 | C10 | N2 | 164.1° | 0.0° |
| C12 | C10 | N1 | N2 | 179.0° | 180.0° |
| C12 | C10 | N1 | C9 | 177.8° | 179.7° |
| C12 | C10 | N2 | C11 | 177.9° | 180.0° |
| C10 | C12 | N3 | H21 | 180.0° | 180.0° |
| C4 | C5 | C | H18 | 180.0° | 180.0° |
| C4 | C5 | C | C1 | 0.2° | 0.0° |
| C5 | C4 | C3 | H2 | 178.7° | 180.0° |
| C4 | C5 | C | H19 | 179.8° | 179.8° |
| C2 | C1 | C | C5 | 0.9° | 0.0° |
| C2 | C1 | C | C6 | 177.8° | 179.7° |
| C2 | C1 | C6 | C7 | 65.7° | 60.3° |
| C2 | C1 | C6 | C13 | 58.1° | 59.7° |
| C1 | C2 | C3 | H2 | 179.4° | 180.0° |
| C2 | C1 | C6 | H17 | 178.1° | 179.8° |
| C2 | C1 | C | H19 | 179.1° | 179.8° |
| N1 | C10 | N2 | C11 | 1.2° | 0.0° |
| C10 | N1 | C9 | C8 | 0.3° | 0.7° |
| N1 | C10 | C12 | H4 | 163.1° | 0.0° |
| C10 | N1 | C9 | H22 | 179.6° | 180.0° |
| N2 | C10 | N1 | C9 | 1.2° | 0.4° |
| C10 | N2 | C11 | C8 | 0.4° | 0.0° |
| C10 | N2 | C11 | H3 | 179.6° | 179.7° |
| N2 | C10 | C12 | H4 | 15.9° | 180.0° |
| O | C7 | C6 | C1 | 81.5° | 120.0° |
| O | C7 | N | C8 | 7.1° | 5.2° |
| O | C7 | N | C6 | 173.3° | 179.9° |
| O | C7 | C6 | C13 | 43.6° | 0.0° |
| O | C7 | C6 | H17 | 162.3° | 120.1° |
| O | C7 | N | H20 | 172.9° | 174.8° |
| N1 | C9 | C8 | H22 | 180.0° | 179.3° |
| N1 | C9 | C8 | C11 | 0.4° | 0.7° |
| N1 | C9 | C8 | N | 179.2° | 179.4° |
| N2 | C11 | C8 | C9 | 0.4° | 0.4° |
| N2 | C11 | C8 | H3 | 180.0° | 179.7° |
| N2 | C11 | C8 | N | 179.3° | 179.7° |
| C9 | C8 | C11 | N | 179.0° | 179.9° |
| C9 | C8 | N | C7 | 56.8° | 32.6° |
| C9 | C8 | C11 | H3 | 179.6° | 180.0° |
| C9 | C8 | N | H20 | 123.2° | 147.4° |
| C5 | C | C1 | H19 | 180.0° | 179.8° |
| C5 | C | C1 | C6 | 178.6° | 179.8° |
| C11 | C8 | N | C7 | 124.4° | 147.5° |
| C11 | C8 | N | H20 | 55.6° | 32.6° |
| C11 | C8 | C9 | H22 | 179.6° | 180.0° |
| C | C1 | C6 | C7 | 112.0° | 120.0° |
| C | C1 | C6 | C13 | 124.1° | 120.0° |
| C | C1 | C2 | H1 | 179.6° | 180.0° |
| C | C1 | C6 | H17 | 4.2° | 0.0° |
| C1 | C | C5 | H18 | 179.8° | 180.0° |
| C1 | C6 | C7 | N | 92.0° | 59.9° |
| C1 | C6 | C7 | C13 | 125.1° | 120.0° |
| C1 | C6 | C7 | H17 | 116.3° | 119.9° |
| C1 | C6 | C13 | H17 | 120.2° | 119.9° |
| C1 | C6 | C13 | C17 | 56.9° | 60.0° |
| C1 | C6 | C13 | C14 | 179.7° | 180.0° |
| C6 | C1 | C2 | H1 | 1.8° | 0.2° |
| C1 | C6 | C13 | H5 | 61.4° | 60.1° |
| C6 | C1 | C | H19 | 1.4° | 0.0° |
| C8 | N | C7 | H20 | 180.0° | 180.0° |
| C8 | N | C7 | C6 | 166.2° | 174.7° |
| N | C8 | C11 | H3 | 0.7° | 0.0° |
| N | C8 | C9 | H22 | 0.8° | 0.1° |
| N | C7 | C6 | C13 | 143.0° | 180.0° |
| N | C7 | C6 | H17 | 24.3° | 60.0° |
| C7 | C6 | C13 | H17 | 118.9° | 120.0° |
| C7 | C6 | C13 | C17 | 177.9° | 180.0° |
| C7 | C6 | C13 | C14 | 58.7° | 60.0° |
| C7 | C6 | C13 | H5 | 59.6° | 60.0° |
| C6 | C7 | N | H20 | 13.8° | 5.3° |
| C6 | C13 | C17 | C14 | 124.5° | 120.0° |
| C6 | C13 | C17 | H5 | 118.2° | 120.0° |
| C6 | C13 | C14 | H5 | 118.2° | 119.9° |
| C6 | C13 | C17 | C16 | 177.7° | 178.7° |
| C6 | C13 | C14 | C15 | 177.8° | 178.6° |
| C6 | C13 | C14 | H6 | 62.2° | 61.4° |
| C6 | C13 | C14 | H7 | 57.8° | 58.7° |
| C6 | C13 | C17 | H12 | 57.7° | 58.7° |
| C6 | C13 | C17 | H13 | 62.3° | 61.4° |
| C17 | C13 | C14 | H5 | 117.3° | 120.1° |
| C13 | C17 | C16 | H12 | 120.0° | 119.9° |
| C13 | C17 | C16 | H13 | 120.0° | 120.0° |
| C13 | C17 | C16 | N4 | 56.8° | 54.6° |
| C17 | C13 | C14 | C15 | 57.7° | 61.4° |
| C17 | C13 | C14 | H6 | 62.3° | 58.6° |
| C17 | C13 | C14 | H7 | 177.7° | 178.7° |
| C13 | C17 | C16 | H10 | 63.4° | 65.1° |
| C13 | C17 | C16 | H11 | 177.0° | 174.6° |
| C13 | C17 | H12 | H13 | 120.1° | 120.1° |
| C17 | C13 | C6 | H17 | 63.3° | 59.9° |
| C14 | C13 | C17 | C16 | 57.7° | 61.4° |
| C13 | C14 | C15 | H6 | 120.0° | 120.1° |
| C13 | C14 | C15 | H7 | 120.0° | 119.9° |
| C13 | C14 | C15 | N4 | 56.6° | 54.7° |
| C13 | C14 | H6 | H7 | 120.0° | 120.1° |
| C13 | C14 | C15 | H8 | 176.8° | 174.5° |
| C13 | C14 | C15 | H9 | 63.7° | 65.1° |
| C14 | C13 | C17 | H12 | 177.8° | 178.7° |
| C14 | C13 | C17 | H13 | 62.2° | 58.6° |
| C14 | C13 | C6 | H17 | 60.1° | 60.1° |
| C17 | C16 | N4 | H10 | 120.2° | 119.8° |
| C17 | C16 | N4 | H11 | 120.2° | 119.9° |
| C17 | C16 | N4 | C15 | 57.2° | 53.6° |
| C17 | C16 | N4 | C18 | 122.0° | 126.4° |
| C16 | C17 | C13 | H5 | 59.6° | 58.7° |
| C17 | C16 | H10 | H11 | 119.3° | 120.4° |
| C16 | C17 | H12 | H13 | 120.0° | 120.1° |
| C16 | N4 | C15 | C14 | 57.0° | 53.7° |
| C16 | N4 | C15 | C18 | 179.2° | 180.0° |
| C16 | N4 | C18 | C19 | 164.7° | 0.0° |
| C16 | N4 | C18 | O1 | 15.0° | 180.0° |
| C16 | N4 | C15 | H8 | 177.2° | 173.4° |
| C16 | N4 | C15 | H9 | 63.2° | 66.2° |
| N4 | C16 | H10 | H11 | 119.3° | 120.3° |
| N4 | C16 | C17 | H12 | 176.8° | 174.6° |
| N4 | C16 | C17 | H13 | 63.1° | 65.3° |
| C14 | C15 | N4 | H8 | 120.2° | 119.7° |
| C14 | C15 | N4 | H9 | 120.3° | 119.8° |
| C14 | C15 | N4 | C18 | 122.1° | 126.4° |
| C15 | C14 | C13 | H5 | 59.6° | 58.7° |
| C15 | C14 | H6 | H7 | 120.0° | 120.1° |
| C14 | C15 | H8 | H9 | 119.3° | 120.4° |
| C15 | N4 | C18 | C19 | 16.2° | 180.0° |
| C15 | N4 | C18 | O1 | 164.1° | 0.0° |
| N4 | C15 | C14 | H6 | 63.4° | 65.3° |
| N4 | C15 | C14 | H7 | 176.6° | 174.6° |
| N4 | C15 | H8 | H9 | 119.3° | 120.4° |
| C15 | N4 | C16 | H10 | 63.0° | 66.1° |
| C15 | N4 | C16 | H11 | 177.4° | 173.6° |
| N4 | C18 | C19 | O1 | 179.7° | 180.0° |
| C18 | N4 | C15 | H8 | 1.9° | 6.6° |
| C18 | N4 | C15 | H9 | 117.6° | 113.8° |
| C18 | N4 | C16 | H10 | 117.8° | 113.8° |
| C18 | N4 | C16 | H11 | 1.8° | 6.5° |
| N4 | C18 | C19 | H14 | 179.6° | 179.9° |
| N4 | C18 | C19 | H15 | 60.4° | 60.0° |
| N4 | C18 | C19 | H16 | 59.7° | 60.0° |
| C18 | C19 | H14 | H15 | 120.0° | 120.1° |
| C18 | C19 | H14 | H16 | 120.0° | 120.0° |
| C18 | C19 | H15 | H16 | 120.0° | 120.1° |
| O1 | C18 | C19 | H14 | 0.0° | 0.0° |
| O1 | C18 | C19 | H15 | 120.0° | 120.0° |
| O1 | C18 | C19 | H16 | 120.0° | 119.9° |
| H1 | C2 | C3 | H2 | 0.6° | 0.0° |
| H4 | C12 | N3 | H21 | 0.0° | 0.0° |
| H5 | C13 | C14 | H6 | 179.6° | 178.7° |
| H5 | C13 | C14 | H7 | 60.4° | 61.2° |
| H5 | C13 | C17 | H12 | 60.4° | 61.3° |
| H5 | C13 | C17 | H13 | 179.5° | 178.6° |
| H5 | C13 | C6 | H17 | 178.5° | 180.0° |
| H6 | C14 | C15 | H8 | 56.8° | 54.4° |
| H6 | C14 | C15 | H9 | 176.3° | 174.8° |
| H7 | C14 | C15 | H8 | 63.1° | 65.7° |
| H7 | C14 | C15 | H9 | 56.4° | 54.7° |
| H10 | C16 | C17 | H12 | 56.6° | 54.8° |
| H10 | C16 | C17 | H13 | 176.6° | 174.9° |
| H11 | C16 | C17 | H12 | 63.0° | 65.5° |
| H11 | C16 | C17 | H13 | 57.1° | 54.6° |
| H14 | C19 | H15 | H16 | 120.0° | 119.9° |
| H18 | C5 | C | H19 | 0.2° | 0.2° |
