A1B1R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.46Å | 1.47Å | |
| C5 | N3 | sing | 1.46Å | 1.44Å | |
| O1 | C2 | doub | 1.22Å | 1.24Å | |
| N1 | C2 | sing | 1.35Å | 1.39Å | |
| N1 | C3 | sing | 1.37Å | 1.38Å | |
| N2 | C3 | doub | 1.33Å | 1.34Å | Aromatic |
| N2 | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C2 | C9 | sing | 1.46Å | 1.45Å | |
| N3 | C4 | sing | 1.38Å | 1.35Å | |
| C3 | C7 | sing | 1.41Å | 1.41Å | Aromatic |
| C4 | N4 | doub | 1.33Å | 1.34Å | Aromatic |
| C9 | C10 | sing | 1.48Å | 1.49Å | |
| C9 | C8 | doub | 1.37Å | 1.37Å | |
| C16 | C15 | sing | 1.53Å | 1.50Å | |
| C16 | C17 | sing | 1.53Å | 1.50Å | |
| C19 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.41Å | 1.43Å | |
| C7 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C17 | sing | 1.53Å | 1.50Å | |
| C15 | C14 | sing | 1.53Å | 1.49Å | |
| N4 | C6 | sing | 1.32Å | 1.32Å | Aromatic |
| C18 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | CL1 | sing | 1.74Å | 1.74Å | |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | O2 | sing | 1.36Å | 1.38Å | |
| O2 | C14 | sing | 1.43Å | 1.46Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 118.6° | 119.7° |
| C1 | N1 | C3 | 119.1° | 119.6° |
| N1 | C1 | H10 | 109.5° | 109.5° |
| N1 | C1 | H11 | 109.5° | 109.5° |
| N1 | C1 | H12 | 109.5° | 109.5° |
| C5 | N3 | C4 | 123.2° | 120.0° |
| C5 | N3 | H1 | 105.9° | 120.0° |
| N3 | C5 | H2 | 109.5° | 109.5° |
| N3 | C5 | H3 | 109.5° | 109.5° |
| N3 | C5 | H4 | 109.4° | 109.5° |
| O1 | C2 | N1 | 119.7° | 119.8° |
| O1 | C2 | C9 | 121.7° | 119.8° |
| C2 | N1 | C3 | 122.2° | 120.7° |
| N1 | C2 | C9 | 118.6° | 120.4° |
| N1 | C3 | N2 | 117.3° | 121.0° |
| N1 | C3 | C7 | 119.8° | 120.4° |
| C3 | N2 | C4 | 116.4° | 120.5° |
| N2 | C3 | C7 | 122.9° | 118.7° |
| N2 | C4 | N3 | 119.6° | 118.8° |
| N2 | C4 | N4 | 125.3° | 122.4° |
| C2 | C9 | C10 | 118.3° | 120.3° |
| C2 | C9 | C8 | 119.0° | 119.4° |
| N3 | C4 | N4 | 115.1° | 118.8° |
| C4 | N3 | H1 | 105.9° | 120.0° |
| C3 | C7 | C8 | 118.6° | 120.2° |
| C3 | C7 | C6 | 115.1° | 118.6° |
| C4 | N4 | C6 | 118.3° | 121.2° |
| C10 | C9 | C8 | 122.6° | 120.3° |
| C9 | C10 | C19 | 123.1° | 120.0° |
| C9 | C10 | C11 | 119.9° | 120.1° |
| C9 | C8 | C7 | 121.7° | 119.0° |
| C9 | C8 | H6 | 119.1° | 120.5° |
| C15 | C16 | C17 | 60.3° | 60.0° |
| C16 | C15 | C17 | 59.7° | 60.0° |
| C16 | C15 | C14 | 120.1° | 117.5° |
| C16 | C15 | H7 | 116.0° | 117.5° |
| C15 | C16 | H16 | 119.9° | 117.5° |
| C15 | C16 | H17 | 120.0° | 117.5° |
| C16 | C17 | C15 | 60.0° | 60.0° |
| C16 | C17 | H8 | 120.0° | 117.5° |
| C16 | C17 | H9 | 120.0° | 117.5° |
| C17 | C16 | H16 | 120.0° | 117.5° |
| C17 | C16 | H17 | 119.9° | 117.5° |
| C10 | C19 | C18 | 121.2° | 119.9° |
| C19 | C10 | C11 | 116.8° | 119.9° |
| C10 | C19 | H19 | 119.4° | 120.1° |
| C19 | C18 | C13 | 120.3° | 120.1° |
| C19 | C18 | H18 | 119.8° | 119.9° |
| C18 | C19 | H19 | 119.4° | 120.1° |
| C8 | C7 | C6 | 126.3° | 121.2° |
| C7 | C8 | H6 | 119.2° | 120.5° |
| C7 | C6 | N4 | 121.9° | 118.6° |
| C7 | C6 | H5 | 119.1° | 120.7° |
| C10 | C11 | CL1 | 121.4° | 120.1° |
| C10 | C11 | C12 | 122.6° | 119.9° |
| C17 | C15 | C14 | 117.0° | 117.5° |
| C17 | C15 | H7 | 115.9° | 117.5° |
| C15 | C17 | H8 | 120.0° | 117.5° |
| C15 | C17 | H9 | 120.0° | 117.5° |
| C15 | C14 | O2 | 109.2° | 109.5° |
| C14 | C15 | H7 | 116.2° | 115.6° |
| C15 | C14 | H14 | 109.5° | 109.4° |
| C15 | C14 | H15 | 109.6° | 109.5° |
| N4 | C6 | H5 | 119.0° | 120.7° |
| C18 | C13 | C12 | 119.7° | 120.2° |
| C18 | C13 | O2 | 124.0° | 119.9° |
| C13 | C18 | H18 | 119.8° | 120.0° |
| CL1 | C11 | C12 | 115.9° | 120.1° |
| C11 | C12 | C13 | 119.1° | 120.1° |
| C11 | C12 | H13 | 120.4° | 119.9° |
| C12 | C13 | O2 | 116.2° | 119.9° |
| C13 | C12 | H13 | 120.4° | 120.0° |
| C13 | O2 | C14 | 118.9° | 117.0° |
| O2 | C14 | H14 | 109.5° | 109.5° |
| O2 | C14 | H15 | 109.6° | 109.5° |
| H2 | C5 | H3 | 109.5° | 109.4° |
| H2 | C5 | H4 | 109.5° | 109.4° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H8 | C17 | H9 | 109.5° | 115.6° |
| H10 | C1 | H11 | 109.4° | 109.5° |
| H10 | C1 | H12 | 109.4° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.4° |
| H14 | C14 | H15 | 109.5° | 109.5° |
| H16 | C16 | H17 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | O1 | 0.6° | 0.3° |
| C1 | N1 | C2 | C3 | 179.3° | 179.8° |
| C1 | N1 | C3 | N2 | 0.5° | 0.3° |
| C1 | N1 | C2 | C9 | 179.0° | 179.8° |
| C1 | N1 | C3 | C7 | 178.5° | 179.7° |
| N1 | C1 | H10 | H11 | 120.0° | 120.1° |
| N1 | C1 | H10 | H12 | 120.0° | 120.0° |
| N1 | C1 | H11 | H12 | 120.0° | 120.0° |
| C5 | N3 | C4 | N2 | 3.5° | 180.0° |
| C5 | N3 | C4 | H1 | 121.9° | 179.9° |
| C5 | N3 | C4 | N4 | 179.1° | 0.1° |
| N3 | C5 | H2 | H3 | 120.0° | 120.1° |
| N3 | C5 | H2 | H4 | 120.0° | 120.0° |
| N3 | C5 | H3 | H4 | 120.0° | 120.0° |
| O1 | C2 | N1 | C9 | 178.4° | 180.0° |
| O1 | C2 | N1 | C3 | 179.9° | 180.0° |
| O1 | C2 | C9 | C10 | 4.0° | 0.0° |
| O1 | C2 | C9 | C8 | 178.7° | 180.0° |
| C2 | N1 | C3 | N2 | 179.8° | 180.0° |
| C2 | N1 | C3 | C7 | 0.8° | 0.0° |
| N1 | C2 | C9 | C10 | 174.4° | 180.0° |
| N1 | C2 | C9 | C8 | 3.0° | 0.0° |
| C2 | N1 | C1 | H10 | 180.0° | 0.0° |
| C2 | N1 | C1 | H11 | 60.0° | 120.0° |
| C2 | N1 | C1 | H12 | 60.0° | 120.1° |
| N1 | C3 | N2 | C7 | 179.0° | 180.0° |
| N1 | C3 | N2 | C4 | 178.3° | 180.0° |
| C3 | N1 | C2 | C9 | 1.7° | 0.0° |
| N1 | C3 | C7 | C8 | 2.0° | 0.0° |
| N1 | C3 | C7 | C6 | 178.9° | 180.0° |
| C3 | N1 | C1 | H10 | 0.7° | 179.7° |
| C3 | N1 | C1 | H11 | 119.3° | 60.2° |
| C3 | N1 | C1 | H12 | 120.7° | 59.7° |
| C3 | N2 | C4 | N3 | 177.7° | 180.0° |
| C3 | N2 | C4 | N4 | 5.1° | 0.0° |
| N2 | C3 | C7 | C8 | 179.0° | 180.0° |
| N2 | C3 | C7 | C6 | 0.1° | 0.0° |
| N2 | C4 | N3 | N4 | 177.4° | 179.9° |
| C4 | N2 | C3 | C7 | 2.7° | 0.0° |
| N2 | C4 | N4 | C6 | 4.4° | 0.0° |
| N2 | C4 | N3 | H1 | 118.4° | 0.1° |
| C2 | C9 | C10 | C8 | 177.2° | 180.0° |
| C2 | C9 | C10 | C19 | 52.4° | 75.3° |
| C2 | C9 | C8 | C7 | 1.7° | 0.0° |
| C2 | C9 | C10 | C11 | 122.2° | 105.0° |
| C2 | C9 | C8 | H6 | 178.3° | 180.0° |
| N3 | C4 | N4 | C6 | 178.3° | 179.9° |
| C4 | N3 | C5 | H2 | 180.0° | 180.0° |
| C4 | N3 | C5 | H3 | 60.0° | 60.0° |
| C4 | N3 | C5 | H4 | 60.0° | 60.0° |
| C3 | C7 | C8 | C9 | 0.7° | 0.0° |
| C3 | C7 | C8 | C6 | 179.0° | 180.0° |
| C3 | C7 | C6 | N4 | 0.9° | 0.1° |
| C3 | C7 | C6 | H5 | 179.1° | 180.0° |
| C3 | C7 | C8 | H6 | 179.2° | 180.0° |
| C4 | N4 | C6 | C7 | 1.2° | 0.1° |
| N4 | C4 | N3 | H1 | 59.1° | 179.9° |
| C4 | N4 | C6 | H5 | 178.8° | 180.0° |
| C9 | C10 | C19 | C11 | 174.8° | 179.7° |
| C9 | C10 | C19 | C18 | 179.6° | 179.7° |
| C10 | C9 | C8 | C7 | 175.4° | 180.0° |
| C9 | C10 | C11 | CL1 | 1.4° | 0.3° |
| C9 | C10 | C11 | C12 | 177.6° | 179.7° |
| C10 | C9 | C8 | H6 | 4.5° | 0.0° |
| C9 | C10 | C19 | H19 | 0.4° | 0.3° |
| C8 | C9 | C10 | C19 | 130.4° | 104.7° |
| C9 | C8 | C7 | H6 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 179.7° | 180.0° |
| C8 | C9 | C10 | C11 | 55.0° | 75.0° |
| C15 | C16 | C17 | H16 | 109.5° | 107.5° |
| C15 | C16 | C17 | H17 | 109.6° | 107.5° |
| C16 | C15 | C17 | C14 | 110.8° | 107.5° |
| C16 | C15 | C17 | H7 | 106.3° | 107.5° |
| C16 | C15 | C14 | H7 | 148.2° | 145.6° |
| C16 | C15 | C14 | O2 | 163.1° | 116.4° |
| C15 | C16 | C17 | H8 | 109.5° | 107.5° |
| C15 | C16 | C17 | H9 | 109.5° | 107.5° |
| C16 | C15 | C14 | H14 | 77.0° | 123.7° |
| C16 | C15 | C14 | H15 | 43.1° | 3.7° |
| C15 | C16 | H16 | H17 | 144.6° | 145.7° |
| C16 | C17 | H8 | H9 | 144.7° | 145.7° |
| C17 | C16 | H16 | H17 | 144.6° | 145.6° |
| C10 | C19 | C18 | H19 | 180.0° | 180.0° |
| C10 | C19 | C18 | C13 | 4.0° | 0.0° |
| C19 | C10 | C11 | CL1 | 173.5° | 180.0° |
| C19 | C10 | C11 | C12 | 2.6° | 0.0° |
| C10 | C19 | C18 | H18 | 176.0° | 180.0° |
| C18 | C19 | C10 | C11 | 4.8° | 0.0° |
| C19 | C18 | C13 | H18 | 180.0° | 180.0° |
| C19 | C18 | C13 | C12 | 0.6° | 0.0° |
| C19 | C18 | C13 | O2 | 179.0° | 180.0° |
| C8 | C7 | C6 | N4 | 178.1° | 179.9° |
| C8 | C7 | C6 | H5 | 1.9° | 0.0° |
| C7 | C6 | N4 | H5 | 180.0° | 179.9° |
| C6 | C7 | C8 | H6 | 0.3° | 0.0° |
| C10 | C11 | CL1 | C12 | 176.4° | 180.0° |
| C10 | C11 | C12 | C13 | 0.6° | 0.0° |
| C10 | C11 | C12 | H13 | 179.4° | 180.0° |
| C11 | C10 | C19 | H19 | 175.2° | 180.0° |
| C17 | C15 | C14 | H7 | 142.8° | 145.7° |
| C17 | C15 | C14 | O2 | 128.0° | 175.0° |
| C15 | C17 | H8 | H9 | 144.8° | 145.7° |
| C17 | C15 | C14 | H14 | 8.0° | 55.0° |
| C17 | C15 | C14 | H15 | 112.1° | 65.0° |
| C15 | C14 | O2 | C13 | 111.7° | 180.0° |
| C15 | C14 | O2 | H14 | 120.0° | 120.0° |
| C15 | C14 | O2 | H15 | 120.0° | 120.0° |
| C14 | C15 | C17 | H8 | 139.8° | 0.1° |
| C14 | C15 | C17 | H9 | 1.3° | 145.0° |
| C15 | C14 | H14 | H15 | 120.1° | 120.0° |
| C14 | C15 | C16 | H16 | 144.9° | 145.0° |
| C14 | C15 | C16 | H17 | 4.0° | 0.1° |
| C18 | C13 | C12 | C11 | 1.6° | 0.0° |
| C18 | C13 | C12 | O2 | 179.7° | 180.0° |
| C18 | C13 | O2 | C14 | 10.5° | 0.0° |
| C18 | C13 | C12 | H13 | 178.4° | 180.0° |
| C13 | C18 | C19 | H19 | 176.0° | 180.0° |
| CL1 | C11 | C12 | C13 | 176.9° | 180.0° |
| CL1 | C11 | C12 | H13 | 3.1° | 0.0° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C11 | C12 | C13 | O2 | 178.7° | 180.0° |
| C12 | C13 | O2 | C14 | 169.8° | 180.0° |
| C12 | C13 | C18 | H18 | 179.4° | 179.9° |
| O2 | C13 | C12 | H13 | 1.3° | 0.0° |
| C13 | O2 | C14 | H14 | 128.3° | 60.0° |
| C13 | O2 | C14 | H15 | 8.3° | 60.0° |
| O2 | C13 | C18 | H18 | 1.0° | 0.0° |
| O2 | C14 | C15 | H7 | 14.9° | 29.3° |
| O2 | C14 | H14 | H15 | 120.1° | 120.0° |
| H1 | N3 | C5 | H2 | 58.1° | 0.1° |
| H1 | N3 | C5 | H3 | 61.9° | 119.9° |
| H1 | N3 | C5 | H4 | 178.1° | 120.1° |
| H2 | C5 | H3 | H4 | 120.0° | 119.9° |
| H7 | C15 | C17 | H8 | 3.2° | 145.1° |
| H7 | C15 | C17 | H9 | 144.3° | 0.0° |
| H7 | C15 | C14 | H14 | 134.8° | 90.7° |
| H7 | C15 | C14 | H15 | 105.1° | 149.3° |
| H7 | C15 | C16 | H16 | 3.4° | 0.0° |
| H7 | C15 | C16 | H17 | 144.3° | 145.1° |
| H8 | C17 | C16 | H16 | 0.1° | 145.0° |
| H8 | C17 | C16 | H17 | 141.0° | 0.0° |
| H9 | C17 | C16 | H16 | 141.0° | 0.1° |
| H9 | C17 | C16 | H17 | 0.1° | 145.0° |
| H10 | C1 | H11 | H12 | 120.0° | 120.0° |
| H18 | C18 | C19 | H19 | 4.0° | 0.0° |
