A1AAF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C3 | sing | 1.35Å | 1.38Å | Aromatic |
| N1 | C4 | doub | 1.30Å | 1.32Å | Aromatic |
| C1 | N2 | sing | 1.46Å | 1.44Å | |
| N2 | C2 | sing | 1.38Å | 1.38Å | |
| C2 | C3 | doub | 1.41Å | 1.41Å | Aromatic |
| C2 | N5 | sing | 1.33Å | 1.36Å | Aromatic |
| C3 | C5 | sing | 1.41Å | 1.38Å | Aromatic |
| C4 | N3 | sing | 1.36Å | 1.37Å | Aromatic |
| N3 | C13 | sing | 1.46Å | 1.46Å | |
| N3 | C5 | sing | 1.37Å | 1.37Å | Aromatic |
| C5 | N4 | doub | 1.33Å | 1.34Å | Aromatic |
| N4 | C6 | sing | 1.33Å | 1.35Å | Aromatic |
| C6 | C7 | sing | 1.43Å | 1.42Å | |
| C6 | N5 | doub | 1.33Å | 1.35Å | Aromatic |
| C7 | C8 | trip | 1.17Å | 1.20Å | |
| C8 | C9 | sing | 1.43Å | 1.42Å | |
| C9 | C10 | doub | 1.37Å | 1.38Å | Aromatic |
| C9 | S1 | sing | 1.76Å | 1.71Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.43Å | Aromatic |
| C11 | C12 | doub | 1.34Å | 1.37Å | Aromatic |
| C12 | CL1 | sing | 1.74Å | 1.72Å | |
| C12 | S1 | sing | 1.76Å | 1.69Å | Aromatic |
| C13 | C14 | sing | 1.54Å | 1.51Å | |
| C13 | C18 | sing | 1.55Å | 1.55Å | |
| C14 | C16 | sing | 1.54Å | 1.51Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C16 | C19 | sing | 1.51Å | 1.48Å | |
| C16 | C17 | sing | 1.54Å | 1.51Å | |
| C17 | O2 | sing | 1.43Å | 1.42Å | |
| C17 | C18 | sing | 1.55Å | 1.55Å | |
| C18 | O1 | sing | 1.43Å | 1.44Å | |
| C19 | O3 | doub | 1.21Å | 1.22Å | |
| C19 | O4 | sing | 1.34Å | 1.35Å | |
| O4 | C20 | sing | 1.45Å | 1.43Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| O1 | H14 | sing | 0.97Å | 0.95Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| O2 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N1 | C4 | 105.0° | 109.5° |
| N1 | C3 | C2 | 132.2° | 134.5° |
| N1 | C3 | C5 | 110.6° | 107.1° |
| N1 | C4 | N3 | 112.0° | 110.0° |
| N1 | C4 | H5 | 124.0° | 125.0° |
| C1 | N2 | C2 | 121.3° | 120.0° |
| N2 | C1 | H1 | 109.5° | 109.5° |
| N2 | C1 | H3 | 109.5° | 109.5° |
| N2 | C1 | H2 | 109.5° | 109.5° |
| C1 | N2 | H4 | 106.5° | 120.0° |
| N2 | C2 | C3 | 121.6° | 120.7° |
| N2 | C2 | N5 | 120.7° | 120.7° |
| C2 | N2 | H4 | 106.4° | 119.9° |
| C3 | C2 | N5 | 117.7° | 118.6° |
| C2 | C3 | C5 | 117.3° | 118.4° |
| C2 | N5 | C6 | 118.4° | 121.1° |
| C3 | C5 | N3 | 105.1° | 106.0° |
| C3 | C5 | N4 | 127.3° | 119.2° |
| C4 | N3 | C13 | 128.2° | 126.3° |
| C4 | N3 | C5 | 107.3° | 107.4° |
| N3 | C4 | H5 | 124.0° | 125.0° |
| C13 | N3 | C5 | 124.5° | 126.3° |
| N3 | C13 | C14 | 114.5° | 110.5° |
| N3 | C13 | C18 | 110.4° | 110.5° |
| N3 | C13 | H8 | 109.4° | 110.5° |
| N3 | C5 | N4 | 127.6° | 134.8° |
| C5 | N4 | C6 | 110.2° | 120.6° |
| N4 | C6 | C7 | 115.8° | 118.9° |
| N4 | C6 | N5 | 129.0° | 122.2° |
| C7 | C6 | N5 | 115.2° | 118.9° |
| C6 | C7 | C8 | 179.5° | 180.0° |
| C7 | C8 | C9 | 179.4° | 180.0° |
| C8 | C9 | C10 | 124.9° | 125.3° |
| C8 | C9 | S1 | 123.3° | 125.3° |
| C10 | C9 | S1 | 111.7° | 109.3° |
| C9 | C10 | C11 | 112.2° | 114.4° |
| C9 | C10 | H6 | 123.9° | 122.8° |
| C9 | S1 | C12 | 91.6° | 91.1° |
| C10 | C11 | C12 | 110.9° | 115.2° |
| C11 | C10 | H6 | 123.9° | 122.8° |
| C10 | C11 | H7 | 124.5° | 122.4° |
| C11 | C12 | CL1 | 126.7° | 125.0° |
| C11 | C12 | S1 | 113.6° | 110.0° |
| C12 | C11 | H7 | 124.6° | 122.4° |
| CL1 | C12 | S1 | 119.7° | 125.0° |
| C14 | C13 | C18 | 105.5° | 104.2° |
| C13 | C14 | C16 | 109.5° | 106.6° |
| C13 | C14 | C15 | 122.2° | 118.2° |
| C14 | C13 | H8 | 108.7° | 110.5° |
| C13 | C14 | H9 | 116.9° | 117.4° |
| C13 | C18 | C17 | 105.5° | 102.8° |
| C13 | C18 | O1 | 111.1° | 110.8° |
| C18 | C13 | H8 | 108.2° | 110.5° |
| C13 | C18 | H13 | 109.8° | 110.8° |
| C16 | C14 | C15 | 60.5° | 59.8° |
| C14 | C16 | C15 | 59.7° | 59.8° |
| C14 | C16 | C19 | 118.1° | 121.3° |
| C14 | C16 | C17 | 107.3° | 106.6° |
| C16 | C14 | H9 | 117.0° | 121.3° |
| C14 | C15 | C16 | 59.8° | 60.4° |
| C15 | C14 | H9 | 117.0° | 119.8° |
| C14 | C15 | H10 | 120.0° | 117.4° |
| C14 | C15 | H11 | 120.0° | 117.5° |
| C15 | C16 | C19 | 119.5° | 119.3° |
| C15 | C16 | C17 | 120.0° | 118.2° |
| C16 | C15 | H10 | 120.0° | 117.4° |
| C16 | C15 | H11 | 120.0° | 117.5° |
| C19 | C16 | C17 | 117.4° | 117.8° |
| C16 | C19 | O3 | 121.1° | 120.0° |
| C16 | C19 | O4 | 112.3° | 120.0° |
| C16 | C17 | O2 | 110.3° | 110.5° |
| C16 | C17 | C18 | 106.8° | 104.2° |
| C16 | C17 | H12 | 109.3° | 110.4° |
| O2 | C17 | C18 | 110.8° | 110.5° |
| O2 | C17 | H12 | 110.7° | 110.5° |
| C17 | O2 | H15 | 109.5° | 114.0° |
| C17 | C18 | O1 | 109.3° | 110.7° |
| C18 | C17 | H12 | 108.8° | 110.6° |
| C17 | C18 | H13 | 109.7° | 110.8° |
| C18 | O1 | H14 | 109.5° | 114.0° |
| O1 | C18 | H13 | 111.3° | 110.8° |
| O3 | C19 | O4 | 126.6° | 120.0° |
| C19 | O4 | C20 | 113.7° | 117.0° |
| O4 | C20 | H18 | 109.5° | 109.4° |
| O4 | C20 | H16 | 109.5° | 109.5° |
| O4 | C20 | H17 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.4° |
| H3 | C1 | H2 | 109.4° | 109.4° |
| H10 | C15 | H11 | 109.5° | 115.6° |
| H18 | C20 | H16 | 109.4° | 109.5° |
| H18 | C20 | H17 | 109.5° | 109.5° |
| H16 | C20 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C3 | C2 | N2 | 0.0° | 0.3° |
| N1 | C3 | C2 | C5 | 180.0° | 179.9° |
| N1 | C3 | C2 | N5 | 180.0° | 179.9° |
| C3 | N1 | C4 | N3 | 0.0° | 0.0° |
| N1 | C3 | C5 | N3 | 0.1° | 0.0° |
| N1 | C3 | C5 | N4 | 180.0° | 180.0° |
| C3 | N1 | C4 | H5 | 180.0° | 179.9° |
| C4 | N1 | C3 | C2 | 180.0° | 179.9° |
| C4 | N1 | C3 | C5 | 0.0° | 0.0° |
| N1 | C4 | N3 | H5 | 180.0° | 179.9° |
| N1 | C4 | N3 | C13 | 180.0° | 180.0° |
| N1 | C4 | N3 | C5 | 0.1° | 0.0° |
| C1 | N2 | C2 | H4 | 121.6° | 179.9° |
| C1 | N2 | C2 | C3 | 175.9° | 179.9° |
| C1 | N2 | C2 | N5 | 4.1° | 0.2° |
| N2 | C1 | H1 | H3 | 120.0° | 120.1° |
| N2 | C1 | H1 | H2 | 120.0° | 120.0° |
| N2 | C1 | H3 | H2 | 120.0° | 120.0° |
| N2 | C2 | C3 | N5 | 180.0° | 179.7° |
| N2 | C2 | C3 | C5 | 180.0° | 179.8° |
| N2 | C2 | N5 | C6 | 180.0° | 179.8° |
| C2 | N2 | C1 | H1 | 180.0° | 180.0° |
| C2 | N2 | C1 | H3 | 60.0° | 59.9° |
| C2 | N2 | C1 | H2 | 60.0° | 60.0° |
| C2 | C3 | C5 | N3 | 180.0° | 180.0° |
| C2 | C3 | C5 | N4 | 0.0° | 0.1° |
| C3 | C2 | N5 | C6 | 0.0° | 0.0° |
| C3 | C2 | N2 | H4 | 54.3° | 0.1° |
| N5 | C2 | C3 | C5 | 0.0° | 0.0° |
| C2 | N5 | C6 | N4 | 0.0° | 0.0° |
| C2 | N5 | C6 | C7 | 179.9° | 180.0° |
| N5 | C2 | N2 | H4 | 125.7° | 179.7° |
| C3 | C5 | N3 | C4 | 0.1° | 0.1° |
| C3 | C5 | N3 | C13 | 180.0° | 180.0° |
| C3 | C5 | N3 | N4 | 179.9° | 180.0° |
| C3 | C5 | N4 | C6 | 0.0° | 0.1° |
| C4 | N3 | C13 | C5 | 179.9° | 180.0° |
| C4 | N3 | C5 | N4 | 180.0° | 180.0° |
| C4 | N3 | C13 | C14 | 109.3° | 60.0° |
| C4 | N3 | C13 | C18 | 9.5° | 54.8° |
| C4 | N3 | C13 | H8 | 128.5° | 177.4° |
| C13 | N3 | C5 | N4 | 0.1° | 0.0° |
| N3 | C13 | C14 | C18 | 121.5° | 118.7° |
| N3 | C13 | C14 | H8 | 122.6° | 122.6° |
| N3 | C13 | C18 | H8 | 119.7° | 122.7° |
| N3 | C13 | C14 | C16 | 106.2° | 142.3° |
| N3 | C13 | C14 | C15 | 173.0° | 153.5° |
| N3 | C13 | C18 | C17 | 101.5° | 156.7° |
| N3 | C13 | C18 | O1 | 140.2° | 85.0° |
| C13 | N3 | C4 | H5 | 0.0° | 0.1° |
| N3 | C13 | C14 | H9 | 29.8° | 2.3° |
| N3 | C13 | C18 | H13 | 16.7° | 38.3° |
| N3 | C5 | N4 | C6 | 179.9° | 180.0° |
| C5 | N3 | C13 | C14 | 70.7° | 120.0° |
| C5 | N3 | C13 | C18 | 170.5° | 125.3° |
| C5 | N3 | C13 | H8 | 51.6° | 2.6° |
| C5 | N3 | C4 | H5 | 179.9° | 180.0° |
| C5 | N4 | C6 | C7 | 179.9° | 180.0° |
| C5 | N4 | C6 | N5 | 0.0° | 0.0° |
| N4 | C6 | C7 | N5 | 180.0° | 179.9° |
| N4 | C6 | C7 | C8 | 162.1° | 104.4° |
| C6 | C7 | C8 | C9 | 31.0° | NaN° |
| N5 | C6 | C7 | C8 | 18.0° | 75.7° |
| C7 | C8 | C9 | C10 | 168.8° | 75.7° |
| C7 | C8 | C9 | S1 | 11.3° | 104.6° |
| C8 | C9 | C10 | S1 | 179.8° | 179.7° |
| C8 | C9 | C10 | C11 | 179.9° | 180.0° |
| C8 | C9 | S1 | C12 | 179.9° | 180.0° |
| C8 | C9 | C10 | H6 | 0.1° | 0.1° |
| C9 | C10 | C11 | H6 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.0° | 0.0° |
| C10 | C9 | S1 | C12 | 0.1° | 0.3° |
| C9 | C10 | C11 | H7 | 180.0° | 180.0° |
| S1 | C9 | C10 | C11 | 0.0° | 0.3° |
| C9 | S1 | C12 | C11 | 0.1° | 0.3° |
| C9 | S1 | C12 | CL1 | 179.9° | 179.9° |
| S1 | C9 | C10 | H6 | 180.0° | 179.8° |
| C10 | C11 | C12 | H7 | 180.0° | 180.0° |
| C10 | C11 | C12 | CL1 | 180.0° | 179.9° |
| C10 | C11 | C12 | S1 | 0.1° | 0.3° |
| C11 | C12 | CL1 | S1 | 180.0° | 179.8° |
| C12 | C11 | C10 | H6 | 180.0° | 180.0° |
| CL1 | C12 | C11 | H7 | 0.0° | 0.0° |
| S1 | C12 | C11 | H7 | 180.0° | 179.8° |
| C14 | C13 | C18 | H8 | 116.1° | 118.7° |
| C13 | C14 | C16 | C15 | 116.7° | 113.4° |
| C13 | C14 | C16 | H9 | 136.0° | 138.1° |
| C13 | C14 | C15 | H9 | 157.1° | 155.2° |
| C13 | C14 | C16 | C19 | 133.8° | 138.6° |
| C13 | C14 | C16 | C17 | 1.7° | 0.0° |
| C14 | C13 | C18 | C17 | 22.7° | 38.0° |
| C14 | C13 | C18 | O1 | 95.6° | 156.3° |
| C13 | C14 | C15 | H10 | 155.0° | 158.8° |
| C13 | C14 | C15 | H11 | 13.7° | 13.9° |
| C14 | C13 | C18 | H13 | 140.9° | 80.4° |
| C18 | C13 | C14 | C16 | 15.3° | 23.6° |
| C18 | C13 | C14 | C15 | 51.5° | 87.8° |
| C13 | C18 | C17 | C16 | 22.0° | 38.0° |
| C13 | C18 | C17 | O2 | 142.2° | 80.7° |
| C13 | C18 | C17 | O1 | 119.5° | 118.3° |
| C13 | C18 | C17 | H13 | 118.2° | 118.3° |
| C13 | C18 | O1 | H13 | 122.7° | 123.3° |
| C13 | C18 | O1 | H14 | 180.0° | 180.0° |
| C18 | C13 | C14 | H9 | 151.4° | 116.4° |
| C13 | C18 | C17 | H12 | 95.9° | 156.6° |
| C16 | C14 | C15 | H9 | 107.3° | 111.1° |
| C14 | C16 | C15 | C19 | 107.2° | 111.3° |
| C14 | C16 | C15 | C17 | 93.5° | 93.6° |
| C14 | C16 | C19 | C17 | 131.1° | 134.2° |
| C14 | C16 | C17 | O2 | 133.3° | 95.1° |
| C14 | C16 | C17 | C18 | 12.8° | 23.6° |
| C14 | C16 | C19 | O3 | 76.7° | 0.0° |
| C14 | C16 | C19 | O4 | 102.8° | 180.0° |
| C16 | C14 | C13 | H8 | 131.2° | 95.1° |
| C16 | C14 | C15 | H10 | 109.4° | 107.5° |
| C16 | C14 | C15 | H11 | 109.4° | 107.6° |
| C14 | C16 | C17 | H12 | 104.8° | 142.4° |
| C15 | C14 | C13 | H8 | 64.3° | 30.9° |
| C14 | C15 | H10 | H11 | 144.9° | 145.5° |
| C15 | C16 | C19 | C17 | 159.7° | 155.2° |
| C15 | C16 | C17 | O2 | 68.7° | 30.9° |
| C15 | C16 | C17 | C18 | 51.8° | 87.8° |
| C15 | C16 | C19 | O3 | 145.9° | 70.5° |
| C15 | C16 | C19 | O4 | 33.6° | 109.5° |
| C16 | C15 | H10 | H11 | 144.9° | 145.5° |
| C15 | C16 | C17 | H12 | 169.3° | 153.5° |
| C19 | C16 | C17 | O2 | 90.9° | 124.6° |
| C19 | C16 | C17 | C18 | 148.6° | 116.7° |
| C16 | C19 | O3 | O4 | 179.4° | 180.0° |
| C16 | C19 | O4 | C20 | 140.8° | 180.0° |
| C19 | C16 | C14 | H9 | 2.2° | 0.5° |
| C19 | C16 | C15 | H10 | 2.1° | 3.7° |
| C19 | C16 | C15 | H11 | 143.3° | 141.1° |
| C19 | C16 | C17 | H12 | 31.0° | 2.1° |
| C16 | C17 | O2 | C18 | 118.1° | 114.8° |
| C16 | C17 | O2 | H12 | 121.1° | 122.5° |
| C16 | C17 | C18 | H12 | 117.9° | 118.6° |
| C16 | C17 | C18 | O1 | 97.5° | 156.3° |
| C17 | C16 | C19 | O3 | 54.4° | 134.3° |
| C17 | C16 | C19 | O4 | 126.1° | 45.7° |
| C17 | C16 | C14 | H9 | 137.7° | 138.1° |
| C17 | C16 | C15 | H10 | 157.1° | 158.8° |
| C17 | C16 | C15 | H11 | 15.9° | 14.0° |
| C16 | C17 | C18 | H13 | 140.2° | 80.4° |
| C16 | C17 | O2 | H15 | 180.0° | 180.0° |
| O2 | C17 | C18 | H12 | 121.9° | 122.7° |
| O2 | C17 | C18 | O1 | 22.7° | 37.6° |
| O2 | C17 | C18 | H13 | 99.5° | 161.0° |
| C17 | C18 | O1 | H13 | 121.3° | 123.3° |
| C17 | C18 | O1 | H14 | 64.0° | 66.6° |
| C17 | C18 | C13 | H8 | 138.8° | 80.7° |
| C18 | C17 | O2 | H15 | 61.9° | 65.3° |
| O1 | C18 | C13 | H8 | 20.5° | 37.6° |
| O1 | C18 | C17 | H12 | 144.6° | 85.1° |
| O3 | C19 | O4 | C20 | 38.6° | 0.0° |
| C19 | O4 | C20 | H18 | 180.0° | 180.0° |
| C19 | O4 | C20 | H16 | 60.0° | 60.0° |
| C19 | O4 | C20 | H17 | 60.0° | 60.0° |
| O4 | C20 | H18 | H16 | 120.0° | 120.0° |
| O4 | C20 | H18 | H17 | 120.0° | 120.0° |
| O4 | C20 | H16 | H17 | 120.0° | 120.0° |
| H1 | C1 | H3 | H2 | 120.0° | 119.9° |
| H1 | C1 | N2 | H4 | 58.4° | 0.1° |
| H3 | C1 | N2 | H4 | 61.7° | 120.0° |
| H2 | C1 | N2 | H4 | 178.4° | 120.1° |
| H14 | O1 | C18 | H13 | 57.4° | 56.7° |
| H8 | C13 | C14 | H9 | 92.8° | 125.0° |
| H8 | C13 | C18 | H13 | 103.0° | 161.0° |
| H6 | C10 | C11 | H7 | 0.0° | 0.0° |
| H9 | C14 | C15 | H10 | 2.2° | 3.6° |
| H9 | C14 | C15 | H11 | 143.4° | 141.3° |
| H12 | C17 | C18 | H13 | 22.4° | 38.3° |
| H12 | C17 | O2 | H15 | 58.9° | 57.5° |
| H18 | C20 | H16 | H17 | 120.0° | 120.0° |
