AJR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | N3 | doub | 1.30Å | 1.34Å | Aromatic |
| C5 | N4 | sing | 1.36Å | 1.34Å | Aromatic |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | N4 | sing | 1.47Å | 1.48Å | |
| C6 | C8 | sing | 1.53Å | 1.51Å | |
| N3 | C2 | sing | 1.36Å | 1.36Å | Aromatic |
| N4 | C3 | sing | 1.37Å | 1.31Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.41Å | 1.39Å | Aromatic |
| C3 | N2 | sing | 1.33Å | 1.37Å | Aromatic |
| N6 | C1 | sing | 1.38Å | 1.30Å | |
| N6 | C13 | sing | 1.47Å | 1.49Å | |
| C1 | N1 | doub | 1.33Å | 1.36Å | Aromatic |
| N2 | C4 | doub | 1.32Å | 1.35Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| N1 | C4 | sing | 1.33Å | 1.35Å | Aromatic |
| C4 | N5 | sing | 1.39Å | 1.40Å | |
| C11 | O1 | sing | 1.43Å | 1.44Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| N5 | C10 | sing | 1.47Å | 1.47Å | |
| N5 | C9 | sing | 1.47Å | 1.44Å | |
| C16 | C17 | doub | 1.39Å | 1.42Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C12 | sing | 1.53Å | 1.51Å | |
| C12 | O2 | sing | 1.43Å | 1.41Å | |
| C17 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | O3 | sing | 1.36Å | 1.37Å | |
| C20 | O3 | sing | 1.43Å | 1.43Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H22 | sing | 1.08Å | 1.08Å | |
| C20 | H26 | sing | 1.09Å | 1.10Å | |
| C20 | H27 | sing | 1.09Å | 1.10Å | |
| C20 | H28 | sing | 1.09Å | 1.10Å | |
| O2 | H18 | sing | 0.97Å | 0.95Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| O1 | H15 | sing | 0.97Å | 0.95Å | |
| N6 | H19 | sing | 0.97Å | 1.00Å | |
| C19 | H25 | sing | 1.08Å | 1.08Å | |
| C18 | H24 | sing | 1.08Å | 1.08Å | |
| C16 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C5 | N4 | 109.9° | 109.9° |
| C5 | N3 | C2 | 105.3° | 109.5° |
| N3 | C5 | H1 | 125.1° | 125.0° |
| C5 | N4 | C6 | 123.1° | 126.3° |
| C5 | N4 | C3 | 108.9° | 107.4° |
| N4 | C5 | H1 | 125.0° | 125.0° |
| C7 | C6 | N4 | 112.8° | 109.5° |
| C7 | C6 | C8 | 109.0° | 109.5° |
| C7 | C6 | H2 | 106.7° | 109.5° |
| C6 | C7 | H3 | 109.5° | 109.5° |
| C6 | C7 | H4 | 109.4° | 109.5° |
| C6 | C7 | H5 | 109.5° | 109.4° |
| N4 | C6 | C8 | 113.6° | 109.5° |
| C6 | N4 | C3 | 127.6° | 126.3° |
| N4 | C6 | H2 | 107.3° | 109.5° |
| C8 | C6 | H2 | 106.9° | 109.5° |
| C6 | C8 | H7 | 109.5° | 109.5° |
| C6 | C8 | H8 | 109.5° | 109.5° |
| C6 | C8 | H6 | 109.5° | 109.5° |
| N3 | C2 | C3 | 108.5° | 107.1° |
| N3 | C2 | C1 | 133.3° | 134.6° |
| N4 | C3 | C2 | 107.2° | 106.0° |
| N4 | C3 | N2 | 130.5° | 134.8° |
| C3 | C2 | C1 | 117.9° | 118.3° |
| C2 | C3 | N2 | 122.3° | 119.1° |
| C2 | C1 | N6 | 120.1° | 120.8° |
| C2 | C1 | N1 | 120.3° | 118.5° |
| C3 | N2 | C4 | 117.0° | 120.6° |
| C1 | N6 | C13 | 122.2° | 120.0° |
| N6 | C1 | N1 | 119.6° | 120.7° |
| C1 | N6 | H19 | 106.2° | 120.0° |
| N6 | C13 | C14 | 113.9° | 109.5° |
| N6 | C13 | H21 | 108.3° | 109.5° |
| N6 | C13 | H20 | 108.4° | 109.4° |
| C13 | N6 | H19 | 106.2° | 120.0° |
| C1 | N1 | C4 | 119.0° | 121.1° |
| N2 | C4 | N1 | 123.4° | 122.3° |
| N2 | C4 | N5 | 116.5° | 118.9° |
| C13 | C14 | C15 | 120.1° | 119.9° |
| C13 | C14 | C19 | 121.8° | 120.0° |
| C14 | C13 | H21 | 108.4° | 109.5° |
| C14 | C13 | H20 | 108.3° | 109.5° |
| N1 | C4 | N5 | 120.1° | 118.8° |
| C4 | N5 | C10 | 120.4° | 120.1° |
| C4 | N5 | C9 | 119.0° | 120.0° |
| O1 | C11 | C10 | 107.4° | 109.5° |
| O1 | C11 | H13 | 110.0° | 109.5° |
| O1 | C11 | H14 | 110.0° | 109.5° |
| C11 | O1 | H15 | 109.5° | 114.0° |
| C11 | C10 | N5 | 111.3° | 109.4° |
| C11 | C10 | H11 | 109.1° | 109.5° |
| C11 | C10 | H12 | 109.0° | 109.4° |
| C10 | C11 | H13 | 110.0° | 109.5° |
| C10 | C11 | H14 | 110.0° | 109.5° |
| C14 | C15 | C16 | 122.2° | 120.0° |
| C15 | C14 | C19 | 118.1° | 120.1° |
| C14 | C15 | H22 | 118.9° | 120.0° |
| C15 | C16 | C17 | 119.2° | 120.0° |
| C16 | C15 | H22 | 118.9° | 120.0° |
| C15 | C16 | H23 | 120.4° | 120.0° |
| C14 | C19 | C18 | 121.1° | 120.1° |
| C14 | C19 | H25 | 119.4° | 120.0° |
| C10 | N5 | C9 | 120.3° | 119.9° |
| N5 | C10 | H11 | 109.0° | 109.5° |
| N5 | C10 | H12 | 109.0° | 109.4° |
| N5 | C9 | C12 | 104.0° | 109.4° |
| N5 | C9 | H10 | 110.8° | 109.5° |
| N5 | C9 | H9 | 110.8° | 109.5° |
| C16 | C17 | C18 | 118.8° | 119.8° |
| C16 | C17 | O3 | 122.8° | 120.1° |
| C17 | C16 | H23 | 120.4° | 120.0° |
| C19 | C18 | C17 | 120.5° | 120.0° |
| C18 | C19 | H25 | 119.4° | 119.9° |
| C19 | C18 | H24 | 119.8° | 120.1° |
| C9 | C12 | O2 | 97.0° | 109.5° |
| C9 | C12 | H17 | 112.5° | 109.5° |
| C9 | C12 | H16 | 112.5° | 109.5° |
| C12 | C9 | H10 | 110.8° | 109.5° |
| C12 | C9 | H9 | 110.8° | 109.5° |
| C12 | O2 | H18 | 109.5° | 114.0° |
| O2 | C12 | H17 | 112.5° | 109.5° |
| O2 | C12 | H16 | 112.5° | 109.4° |
| C18 | C17 | O3 | 118.4° | 120.1° |
| C17 | C18 | H24 | 119.8° | 120.0° |
| C17 | O3 | C20 | 120.2° | 117.0° |
| O3 | C20 | H26 | 109.5° | 109.4° |
| O3 | C20 | H27 | 109.5° | 109.5° |
| O3 | C20 | H28 | 109.5° | 109.5° |
| H3 | C7 | H4 | 109.5° | 109.5° |
| H3 | C7 | H5 | 109.5° | 109.5° |
| H4 | C7 | H5 | 109.5° | 109.4° |
| H7 | C8 | H8 | 109.5° | 109.4° |
| H7 | C8 | H6 | 109.5° | 109.5° |
| H8 | C8 | H6 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.4° | 109.5° |
| H21 | C13 | H20 | 109.5° | 109.4° |
| H26 | C20 | H27 | 109.5° | 109.5° |
| H26 | C20 | H28 | 109.4° | 109.5° |
| H27 | C20 | H28 | 109.4° | 109.5° |
| H17 | C12 | H16 | 109.5° | 109.5° |
| H10 | C9 | H9 | 109.5° | 109.5° |
| H13 | C11 | H14 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C5 | N4 | H1 | 180.0° | 180.0° |
| N3 | C5 | N4 | C6 | 175.9° | 179.9° |
| N3 | C5 | N4 | C3 | 2.5° | 0.0° |
| C5 | N3 | C2 | C3 | 2.6° | 0.1° |
| C5 | N3 | C2 | C1 | 176.2° | 180.0° |
| C5 | N4 | C6 | C7 | 102.7° | 60.0° |
| C5 | N4 | C6 | C3 | 172.1° | 179.9° |
| C5 | N4 | C6 | C8 | 132.6° | 60.0° |
| N4 | C5 | N3 | C2 | 0.1° | 0.0° |
| C5 | N4 | C3 | C2 | 4.1° | 0.1° |
| C5 | N4 | C3 | N2 | 178.7° | 179.9° |
| C5 | N4 | C6 | H2 | 14.6° | 180.0° |
| C7 | C6 | N4 | C8 | 124.7° | 120.0° |
| C7 | C6 | N4 | H2 | 117.3° | 120.0° |
| C7 | C6 | C8 | H2 | 115.0° | 120.0° |
| C7 | C6 | N4 | C3 | 69.4° | 119.9° |
| C6 | C7 | H3 | H4 | 120.0° | 120.0° |
| C6 | C7 | H3 | H5 | 120.0° | 120.0° |
| C6 | C7 | H4 | H5 | 120.0° | 120.0° |
| C7 | C6 | C8 | H7 | 180.0° | 60.0° |
| C7 | C6 | C8 | H8 | 60.0° | 179.9° |
| C7 | C6 | C8 | H6 | 60.0° | 60.0° |
| N4 | C6 | C8 | H2 | 118.2° | 120.0° |
| C6 | N4 | C3 | C2 | 177.0° | 180.0° |
| C6 | N4 | C3 | N2 | 5.7° | 0.1° |
| C6 | N4 | C5 | H1 | 4.1° | 0.0° |
| N4 | C6 | C7 | H3 | 180.0° | 60.0° |
| N4 | C6 | C7 | H4 | 60.0° | 180.0° |
| N4 | C6 | C7 | H5 | 60.0° | 60.0° |
| N4 | C6 | C8 | H7 | 53.2° | 60.0° |
| N4 | C6 | C8 | H8 | 66.8° | 60.0° |
| N4 | C6 | C8 | H6 | 173.3° | 180.0° |
| C8 | C6 | N4 | C3 | 55.3° | 120.1° |
| C8 | C6 | C7 | H3 | 52.8° | 60.0° |
| C8 | C6 | C7 | H4 | 67.2° | 60.0° |
| C8 | C6 | C7 | H5 | 172.8° | 180.0° |
| C6 | C8 | H7 | H8 | 120.0° | 120.0° |
| C6 | C8 | H7 | H6 | 120.0° | 120.1° |
| C6 | C8 | H8 | H6 | 120.0° | 120.1° |
| N3 | C2 | C3 | N4 | 4.2° | 0.1° |
| N3 | C2 | C3 | C1 | 174.7° | 179.9° |
| N3 | C2 | C3 | N2 | 178.3° | 180.0° |
| N3 | C2 | C1 | N6 | 1.5° | 0.1° |
| N3 | C2 | C1 | N1 | 176.6° | 180.0° |
| C2 | N3 | C5 | H1 | 179.9° | 180.0° |
| N4 | C3 | C2 | N2 | 177.5° | 179.9° |
| N4 | C3 | C2 | C1 | 178.9° | 180.0° |
| N4 | C3 | N2 | C4 | 178.8° | 180.0° |
| C3 | N4 | C5 | H1 | 177.5° | 180.0° |
| C3 | N4 | C6 | H2 | 173.3° | 0.1° |
| C3 | C2 | C1 | N6 | 174.7° | 180.0° |
| C3 | C2 | C1 | N1 | 3.4° | 0.1° |
| C2 | C3 | N2 | C4 | 2.0° | 0.1° |
| C1 | C2 | C3 | N2 | 3.6° | 0.1° |
| C2 | C1 | N6 | N1 | 178.1° | 180.0° |
| C2 | C1 | N6 | C13 | 172.0° | 180.0° |
| C2 | C1 | N1 | C4 | 1.7° | 0.0° |
| C2 | C1 | N6 | H19 | 66.3° | 0.1° |
| C3 | N2 | C4 | N1 | 0.1° | 0.1° |
| C3 | N2 | C4 | N5 | 178.7° | 180.0° |
| C1 | N6 | C13 | H19 | 121.8° | 179.9° |
| C1 | N6 | C13 | C14 | 93.7° | 180.0° |
| N6 | C1 | N1 | C4 | 176.4° | 180.0° |
| C1 | N6 | C13 | H21 | 145.7° | 59.9° |
| C1 | N6 | C13 | H20 | 27.0° | 60.0° |
| C13 | N6 | C1 | N1 | 6.1° | 0.0° |
| N6 | C13 | C14 | H21 | 120.7° | 120.1° |
| N6 | C13 | C14 | H20 | 120.7° | 120.0° |
| N6 | C13 | C14 | C15 | 63.3° | 90.0° |
| N6 | C13 | C14 | C19 | 116.1° | 90.0° |
| N6 | C13 | H21 | H20 | 118.0° | 119.9° |
| C1 | N1 | C4 | N2 | 0.0° | 0.0° |
| C1 | N1 | C4 | N5 | 178.5° | 180.0° |
| N1 | C1 | N6 | H19 | 115.6° | 180.0° |
| N2 | C4 | N1 | N5 | 178.6° | 180.0° |
| N2 | C4 | N5 | C10 | 9.5° | 180.0° |
| N2 | C4 | N5 | C9 | 164.6° | 0.0° |
| C13 | C14 | C15 | C19 | 179.5° | 179.9° |
| C13 | C14 | C15 | C16 | 179.4° | 180.0° |
| C13 | C14 | C19 | C18 | 178.6° | 180.0° |
| C14 | C13 | H21 | H20 | 118.0° | 120.0° |
| C13 | C14 | C15 | H22 | 0.6° | 0.2° |
| C14 | C13 | N6 | H19 | 28.1° | 0.1° |
| C13 | C14 | C19 | H25 | 1.5° | 0.0° |
| N1 | C4 | N5 | C10 | 171.8° | 0.0° |
| N1 | C4 | N5 | C9 | 14.1° | 180.0° |
| C4 | N5 | C10 | C11 | 70.0° | 90.0° |
| C4 | N5 | C10 | C9 | 174.0° | 180.0° |
| C4 | N5 | C9 | C12 | 99.0° | 90.0° |
| C4 | N5 | C10 | H11 | 169.7° | 150.0° |
| C4 | N5 | C10 | H12 | 50.3° | 30.0° |
| C4 | N5 | C9 | H10 | 141.9° | 30.0° |
| C4 | N5 | C9 | H9 | 20.2° | 150.0° |
| O1 | C11 | C10 | H13 | 119.7° | 120.0° |
| O1 | C11 | C10 | H14 | 119.7° | 120.0° |
| O1 | C11 | C10 | N5 | 177.2° | 65.0° |
| O1 | C11 | C10 | H11 | 56.9° | 55.0° |
| O1 | C11 | C10 | H12 | 62.5° | 175.0° |
| O1 | C11 | H13 | H14 | 121.0° | 120.0° |
| C11 | C10 | N5 | H11 | 120.3° | 120.0° |
| C11 | C10 | N5 | H12 | 120.3° | 119.9° |
| C11 | C10 | N5 | C9 | 116.0° | 90.0° |
| C11 | C10 | H11 | H12 | 119.2° | 120.0° |
| C10 | C11 | H13 | H14 | 120.9° | 120.0° |
| C10 | C11 | O1 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | H22 | 180.0° | 179.8° |
| C14 | C15 | C16 | C17 | 0.6° | 0.0° |
| C15 | C14 | C19 | C18 | 2.0° | 0.0° |
| C15 | C14 | C13 | H21 | 57.3° | 30.1° |
| C15 | C14 | C13 | H20 | 176.0° | 150.1° |
| C15 | C14 | C19 | H25 | 178.0° | 180.0° |
| C14 | C15 | C16 | H23 | 179.4° | 179.9° |
| C16 | C15 | C14 | C19 | 1.1° | 0.0° |
| C15 | C16 | C17 | H23 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.9° | 0.0° |
| C15 | C16 | C17 | O3 | 179.1° | 180.0° |
| C14 | C19 | C18 | H25 | 180.0° | 180.0° |
| C14 | C19 | C18 | C17 | 2.3° | 0.0° |
| C19 | C14 | C13 | H21 | 123.2° | 149.9° |
| C19 | C14 | C13 | H20 | 4.5° | 30.0° |
| C19 | C14 | C15 | H22 | 178.9° | 179.7° |
| C14 | C19 | C18 | H24 | 177.6° | 180.0° |
| C10 | N5 | C9 | C12 | 86.9° | 90.0° |
| N5 | C10 | H11 | H12 | 119.2° | 120.0° |
| C10 | N5 | C9 | H10 | 32.2° | 150.0° |
| C10 | N5 | C9 | H9 | 153.9° | 30.0° |
| N5 | C10 | C11 | H13 | 63.1° | 175.0° |
| N5 | C10 | C11 | H14 | 57.5° | 55.0° |
| N5 | C9 | C12 | H10 | 119.1° | 120.0° |
| N5 | C9 | C12 | H9 | 119.1° | 120.0° |
| N5 | C9 | C12 | O2 | 150.4° | 65.0° |
| C9 | N5 | C10 | H11 | 4.3° | 30.0° |
| C9 | N5 | C10 | H12 | 123.8° | 150.0° |
| N5 | C9 | C12 | H17 | 32.5° | 55.0° |
| N5 | C9 | C12 | H16 | 91.7° | 175.0° |
| N5 | C9 | H10 | H9 | 122.5° | 120.0° |
| C16 | C17 | C18 | C19 | 1.7° | 0.0° |
| C16 | C17 | C18 | O3 | 179.9° | 180.0° |
| C16 | C17 | O3 | C20 | 31.1° | 0.0° |
| C17 | C16 | C15 | H22 | 179.4° | 179.7° |
| C16 | C17 | C18 | H24 | 178.2° | 180.0° |
| C19 | C18 | C17 | H24 | 180.0° | 180.0° |
| C19 | C18 | C17 | O3 | 178.2° | 180.0° |
| C9 | C12 | O2 | H17 | 117.9° | 120.0° |
| C9 | C12 | O2 | H16 | 117.9° | 120.0° |
| C9 | C12 | O2 | H18 | 180.0° | 179.9° |
| C9 | C12 | H17 | H16 | 125.9° | 120.0° |
| C12 | C9 | H10 | H9 | 122.5° | 120.0° |
| O2 | C12 | H17 | H16 | 125.9° | 120.0° |
| O2 | C12 | C9 | H10 | 90.5° | 175.0° |
| O2 | C12 | C9 | H9 | 31.3° | 55.0° |
| C18 | C17 | O3 | C20 | 148.9° | 180.0° |
| C17 | C18 | C19 | H25 | 177.6° | 180.0° |
| C18 | C17 | C16 | H23 | 179.2° | 180.0° |
| C17 | O3 | C20 | H26 | 180.0° | 180.0° |
| C17 | O3 | C20 | H27 | 60.0° | 60.1° |
| C17 | O3 | C20 | H28 | 60.0° | 60.0° |
| O3 | C17 | C18 | H24 | 1.8° | 0.0° |
| O3 | C17 | C16 | H23 | 0.9° | 0.1° |
| O3 | C20 | H26 | H27 | 120.0° | 120.0° |
| O3 | C20 | H26 | H28 | 120.0° | 120.0° |
| O3 | C20 | H27 | H28 | 120.0° | 120.0° |
| H2 | C6 | C7 | H3 | 62.4° | 180.0° |
| H2 | C6 | C7 | H4 | 177.6° | 60.0° |
| H2 | C6 | C7 | H5 | 57.7° | 60.0° |
| H2 | C6 | C8 | H7 | 65.0° | 180.0° |
| H2 | C6 | C8 | H8 | 175.0° | 60.1° |
| H2 | C6 | C8 | H6 | 55.0° | 60.0° |
| H3 | C7 | H4 | H5 | 120.0° | 120.0° |
| H7 | C8 | H8 | H6 | 120.0° | 120.0° |
| H11 | C10 | C11 | H13 | 176.6° | 65.0° |
| H11 | C10 | C11 | H14 | 62.7° | 175.0° |
| H12 | C10 | C11 | H13 | 57.2° | 55.0° |
| H12 | C10 | C11 | H14 | 177.8° | 64.9° |
| H21 | C13 | N6 | H19 | 92.6° | 120.0° |
| H20 | C13 | N6 | H19 | 148.8° | 120.1° |
| H22 | C15 | C16 | H23 | 0.6° | 0.3° |
| H26 | C20 | H27 | H28 | 119.9° | 120.0° |
| H18 | O2 | C12 | H17 | 62.1° | 60.0° |
| H18 | O2 | C12 | H16 | 62.1° | 59.9° |
| H17 | C12 | C9 | H10 | 151.6° | 65.0° |
| H17 | C12 | C9 | H9 | 86.6° | 175.0° |
| H16 | C12 | C9 | H10 | 27.4° | 55.0° |
| H16 | C12 | C9 | H9 | 149.2° | 65.0° |
| H13 | C11 | O1 | H15 | 60.4° | 60.0° |
| H14 | C11 | O1 | H15 | 60.3° | 60.0° |
| H25 | C19 | C18 | H24 | 2.4° | 0.0° |
