83A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C3 | sing | 1.37Å | 1.33Å | |
| N1 | C3 | sing | 1.36Å | 1.37Å | |
| N1 | C2 | sing | 1.35Å | 1.38Å | |
| C3 | N2 | doub | 1.31Å | 1.34Å | |
| O1 | C2 | doub | 1.22Å | 1.23Å | |
| C2 | C1 | sing | 1.41Å | 1.42Å | |
| N2 | C4 | sing | 1.34Å | 1.35Å | |
| C1 | C4 | doub | 1.40Å | 1.43Å | Aromatic |
| C1 | C6 | sing | 1.46Å | 1.42Å | Aromatic |
| C4 | N4 | sing | 1.36Å | 1.36Å | Aromatic |
| C6 | C5 | doub | 1.34Å | 1.35Å | Aromatic |
| N4 | C5 | sing | 1.37Å | 1.37Å | Aromatic |
| C5 | C7 | sing | 1.51Å | 1.49Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C8 | N5 | sing | 1.46Å | 1.44Å | |
| O6 | C20 | doub | 1.21Å | 1.25Å | |
| N5 | C9 | sing | 1.39Å | 1.37Å | |
| C20 | O5 | sing | 1.34Å | 1.25Å | |
| C20 | C19 | sing | 1.51Å | 1.52Å | |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
| C18 | C16 | sing | 1.53Å | 1.53Å | |
| C12 | C15 | sing | 1.47Å | 1.49Å | |
| N6 | C15 | sing | 1.35Å | 1.34Å | |
| N6 | C16 | sing | 1.47Å | 1.45Å | |
| C15 | O2 | doub | 1.22Å | 1.23Å | |
| C16 | C17 | sing | 1.51Å | 1.54Å | |
| C17 | O3 | doub | 1.21Å | 1.25Å | |
| C17 | O4 | sing | 1.34Å | 1.26Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| O4 | H5 | sing | 0.97Å | 0.95Å | |
| N5 | H6 | sing | 0.97Å | 1.00Å | |
| O5 | H7 | sing | 0.97Å | 0.95Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| N6 | H9 | sing | 0.97Å | 1.00Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C3 | N1 | 117.0° | 118.9° |
| N3 | C3 | N2 | 119.3° | 118.9° |
| C3 | N3 | H2 | 120.0° | 120.1° |
| C3 | N3 | H3 | 120.0° | 120.0° |
| C3 | N1 | C2 | 125.1° | 120.2° |
| N1 | C3 | N2 | 123.7° | 122.2° |
| C3 | N1 | H1 | 117.4° | 119.9° |
| N1 | C2 | O1 | 120.7° | 120.9° |
| N1 | C2 | C1 | 112.9° | 118.2° |
| C2 | N1 | H1 | 117.5° | 119.9° |
| C3 | N2 | C4 | 113.2° | 121.2° |
| O1 | C2 | C1 | 126.4° | 120.9° |
| C2 | C1 | C4 | 118.1° | 119.1° |
| C2 | C1 | C6 | 135.6° | 134.6° |
| N2 | C4 | C1 | 126.9° | 119.1° |
| N2 | C4 | N4 | 126.1° | 133.6° |
| C4 | C1 | C6 | 106.2° | 106.3° |
| C1 | C4 | N4 | 107.0° | 107.3° |
| C1 | C6 | C5 | 107.8° | 106.7° |
| C1 | C6 | H8 | 126.1° | 126.6° |
| C4 | N4 | C5 | 109.3° | 110.1° |
| C4 | N4 | H4 | 125.4° | 124.9° |
| C6 | C5 | N4 | 109.7° | 109.6° |
| C6 | C5 | C7 | 124.0° | 125.2° |
| C5 | C6 | H8 | 126.1° | 126.6° |
| N4 | C5 | C7 | 126.1° | 125.2° |
| C5 | N4 | H4 | 125.3° | 125.0° |
| C5 | C7 | C8 | 112.4° | 109.5° |
| C5 | C7 | H10 | 108.7° | 109.5° |
| C5 | C7 | H11 | 108.7° | 109.5° |
| C7 | C8 | N5 | 107.6° | 109.5° |
| C8 | C7 | H10 | 108.7° | 109.5° |
| C8 | C7 | H11 | 108.7° | 109.5° |
| C7 | C8 | H12 | 109.9° | 109.4° |
| C7 | C8 | H13 | 109.9° | 109.5° |
| C8 | N5 | C9 | 126.8° | 120.0° |
| C8 | N5 | H6 | 105.0° | 120.0° |
| N5 | C8 | H12 | 109.9° | 109.5° |
| N5 | C8 | H13 | 109.9° | 109.5° |
| O6 | C20 | O5 | 124.2° | 120.0° |
| O6 | C20 | C19 | 118.1° | 120.0° |
| N5 | C9 | C10 | 125.4° | 119.9° |
| N5 | C9 | C14 | 116.2° | 120.0° |
| C9 | N5 | H6 | 105.0° | 120.0° |
| O5 | C20 | C19 | 117.7° | 120.0° |
| C20 | O5 | H7 | 109.5° | 117.0° |
| C20 | C19 | C18 | 114.7° | 109.5° |
| C20 | C19 | H21 | 108.1° | 109.5° |
| C20 | C19 | H22 | 108.2° | 109.5° |
| C10 | C9 | C14 | 118.4° | 120.1° |
| C9 | C10 | C11 | 121.1° | 120.1° |
| C9 | C10 | H14 | 119.4° | 120.0° |
| C9 | C14 | C13 | 120.7° | 120.1° |
| C9 | C14 | H17 | 119.6° | 120.0° |
| C10 | C11 | C12 | 119.8° | 120.0° |
| C11 | C10 | H14 | 119.4° | 119.9° |
| C10 | C11 | H15 | 120.1° | 120.0° |
| C19 | C18 | C16 | 112.6° | 109.5° |
| C19 | C18 | H19 | 108.7° | 109.5° |
| C19 | C18 | H20 | 108.7° | 109.5° |
| C18 | C19 | H21 | 108.1° | 109.5° |
| C18 | C19 | H22 | 108.1° | 109.4° |
| C14 | C13 | C12 | 121.2° | 119.9° |
| C14 | C13 | H16 | 119.4° | 120.0° |
| C13 | C14 | H17 | 119.7° | 120.0° |
| C11 | C12 | C13 | 118.7° | 119.8° |
| C11 | C12 | C15 | 127.0° | 120.1° |
| C12 | C11 | H15 | 120.1° | 120.0° |
| C13 | C12 | C15 | 114.2° | 120.1° |
| C12 | C13 | H16 | 119.4° | 120.1° |
| C18 | C16 | N6 | 110.2° | 109.5° |
| C18 | C16 | C17 | 112.7° | 109.5° |
| C18 | C16 | H18 | 107.2° | 109.5° |
| C16 | C18 | H19 | 108.7° | 109.5° |
| C16 | C18 | H20 | 108.7° | 109.4° |
| C12 | C15 | N6 | 116.7° | 120.0° |
| C12 | C15 | O2 | 120.8° | 120.0° |
| C15 | N6 | C16 | 121.4° | 120.0° |
| N6 | C15 | O2 | 122.4° | 120.0° |
| C15 | N6 | H9 | 119.3° | 120.0° |
| N6 | C16 | C17 | 111.4° | 109.4° |
| C16 | N6 | H9 | 119.3° | 120.0° |
| N6 | C16 | H18 | 108.1° | 109.5° |
| C16 | C17 | O3 | 116.9° | 120.1° |
| C16 | C17 | O4 | 117.7° | 119.9° |
| C17 | C16 | H18 | 107.1° | 109.5° |
| O3 | C17 | O4 | 125.3° | 120.0° |
| C17 | O4 | H5 | 109.5° | 117.0° |
| H2 | N3 | H3 | 120.0° | 119.9° |
| H10 | C7 | H11 | 109.5° | 109.5° |
| H12 | C8 | H13 | 109.5° | 109.5° |
| H19 | C18 | H20 | 109.5° | 109.5° |
| H21 | C19 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C3 | N1 | N2 | 179.0° | 179.8° |
| N3 | C3 | N1 | C2 | 177.9° | 179.9° |
| N3 | C3 | N2 | C4 | 177.8° | 179.7° |
| N3 | C3 | N1 | H1 | 2.1° | 0.3° |
| C3 | N3 | H2 | H3 | 180.0° | 179.9° |
| C3 | N1 | C2 | H1 | 180.0° | 179.6° |
| C3 | N1 | C2 | O1 | 176.9° | 179.9° |
| C3 | N1 | C2 | C1 | 0.6° | 0.1° |
| N1 | C3 | N2 | C4 | 1.2° | 0.5° |
| N1 | C3 | N3 | H2 | 179.1° | 0.1° |
| N1 | C3 | N3 | H3 | 0.9° | 180.0° |
| C2 | N1 | C3 | N2 | 1.1° | 0.3° |
| N1 | C2 | O1 | C1 | 177.1° | 179.9° |
| N1 | C2 | C1 | C4 | 2.0° | 0.1° |
| N1 | C2 | C1 | C6 | 178.4° | 179.7° |
| C3 | N2 | C4 | C1 | 0.4° | 0.5° |
| C3 | N2 | C4 | N4 | 178.3° | 179.6° |
| N2 | C3 | N1 | H1 | 178.9° | 179.9° |
| N2 | C3 | N3 | H2 | 0.0° | 179.7° |
| N2 | C3 | N3 | H3 | 180.0° | 0.2° |
| O1 | C2 | C1 | C4 | 175.3° | 179.9° |
| O1 | C2 | C1 | C6 | 1.1° | 0.5° |
| O1 | C2 | N1 | H1 | 3.2° | 0.4° |
| C2 | C1 | C4 | N2 | 2.1° | 0.3° |
| C2 | C1 | C4 | C6 | 177.4° | 179.7° |
| C2 | C1 | C4 | N4 | 176.8° | 179.8° |
| C2 | C1 | C6 | C5 | 175.7° | 179.7° |
| C1 | C2 | N1 | H1 | 179.4° | 179.7° |
| C2 | C1 | C6 | H8 | 4.4° | 0.4° |
| N2 | C4 | C1 | N4 | 179.0° | 180.0° |
| N2 | C4 | C1 | C6 | 179.5° | 180.0° |
| N2 | C4 | N4 | C5 | 178.9° | 180.0° |
| N2 | C4 | N4 | H4 | 1.1° | 0.1° |
| C4 | C1 | C6 | C5 | 1.0° | 0.0° |
| C1 | C4 | N4 | C5 | 0.1° | 0.1° |
| C1 | C4 | N4 | H4 | 179.9° | 180.0° |
| C4 | C1 | C6 | H8 | 178.9° | 179.9° |
| C6 | C1 | C4 | N4 | 0.6° | 0.1° |
| C1 | C6 | C5 | H8 | 180.0° | 179.9° |
| C1 | C6 | C5 | N4 | 1.1° | 0.0° |
| C1 | C6 | C5 | C7 | 174.4° | 180.0° |
| C4 | N4 | C5 | C6 | 0.8° | 0.0° |
| C4 | N4 | C5 | H4 | 180.0° | 179.9° |
| C4 | N4 | C5 | C7 | 174.7° | 180.0° |
| C6 | C5 | N4 | C7 | 175.4° | 180.0° |
| C6 | C5 | C7 | C8 | 54.7° | 84.9° |
| C6 | C5 | N4 | H4 | 179.2° | 180.0° |
| C6 | C5 | C7 | H10 | 175.2° | 35.0° |
| C6 | C5 | C7 | H11 | 65.7° | 155.0° |
| N4 | C5 | C7 | C8 | 120.1° | 95.1° |
| N4 | C5 | C6 | H8 | 178.8° | 179.9° |
| N4 | C5 | C7 | H10 | 0.3° | 144.9° |
| N4 | C5 | C7 | H11 | 119.5° | 24.9° |
| C5 | C7 | C8 | H10 | 120.4° | 120.0° |
| C5 | C7 | C8 | H11 | 120.4° | 120.0° |
| C5 | C7 | C8 | N5 | 133.7° | 180.0° |
| C7 | C5 | N4 | H4 | 5.3° | 0.1° |
| C7 | C5 | C6 | H8 | 5.6° | 0.1° |
| C5 | C7 | H10 | H11 | 118.7° | 120.0° |
| C5 | C7 | C8 | H12 | 14.0° | 60.0° |
| C5 | C7 | C8 | H13 | 106.6° | 60.0° |
| C7 | C8 | N5 | H12 | 119.7° | 120.0° |
| C7 | C8 | N5 | H13 | 119.7° | 120.0° |
| C7 | C8 | N5 | C9 | 179.6° | 180.0° |
| C7 | C8 | N5 | H6 | 58.1° | 0.1° |
| C8 | C7 | H10 | H11 | 118.7° | 120.0° |
| C7 | C8 | H12 | H13 | 120.9° | 120.0° |
| C8 | N5 | C9 | H6 | 122.3° | 180.0° |
| C8 | N5 | C9 | C10 | 4.2° | 180.0° |
| C8 | N5 | C9 | C14 | 174.2° | 0.3° |
| N5 | C8 | C7 | H10 | 105.9° | 60.0° |
| N5 | C8 | C7 | H11 | 13.3° | 60.0° |
| N5 | C8 | H12 | H13 | 120.9° | 120.0° |
| O6 | C20 | O5 | C19 | 179.8° | 180.0° |
| O6 | C20 | C19 | C18 | 179.6° | 0.0° |
| O6 | C20 | O5 | H7 | 0.0° | 0.0° |
| O6 | C20 | C19 | H21 | 58.8° | 120.0° |
| O6 | C20 | C19 | H22 | 59.7° | 119.9° |
| N5 | C9 | C10 | C14 | 178.3° | 179.7° |
| N5 | C9 | C10 | C11 | 178.3° | 180.0° |
| N5 | C9 | C14 | C13 | 178.3° | 179.8° |
| C9 | N5 | C8 | H12 | 59.9° | 60.0° |
| C9 | N5 | C8 | H13 | 60.7° | 60.0° |
| N5 | C9 | C10 | H14 | 1.7° | 0.0° |
| N5 | C9 | C14 | H17 | 1.7° | 0.0° |
| O5 | C20 | C19 | C18 | 0.6° | 180.0° |
| O5 | C20 | C19 | H21 | 121.3° | 60.0° |
| O5 | C20 | C19 | H22 | 120.2° | 60.1° |
| C20 | C19 | C18 | H21 | 120.8° | 120.0° |
| C20 | C19 | C18 | H22 | 120.8° | 120.0° |
| C20 | C19 | C18 | C16 | 177.9° | 180.0° |
| C19 | C20 | O5 | H7 | 179.9° | 180.0° |
| C20 | C19 | C18 | H19 | 57.4° | 60.0° |
| C20 | C19 | C18 | H20 | 61.6° | 60.1° |
| C20 | C19 | H21 | H22 | 117.6° | 120.1° |
| C9 | C10 | C11 | H14 | 180.0° | 180.0° |
| C10 | C9 | C14 | C13 | 0.2° | 0.5° |
| C9 | C10 | C11 | C12 | 0.9° | 0.0° |
| C10 | C9 | N5 | H6 | 118.1° | 0.0° |
| C9 | C10 | C11 | H15 | 179.2° | 180.0° |
| C10 | C9 | C14 | H17 | 179.8° | 179.7° |
| C14 | C9 | C10 | C11 | 0.0° | 0.3° |
| C9 | C14 | C13 | H17 | 180.0° | 179.8° |
| C9 | C14 | C13 | C12 | 0.5° | 0.5° |
| C14 | C9 | N5 | H6 | 63.5° | 179.7° |
| C14 | C9 | C10 | H14 | 179.9° | 179.7° |
| C9 | C14 | C13 | H16 | 179.5° | 179.6° |
| C10 | C11 | C12 | H15 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 1.6° | 0.0° |
| C10 | C11 | C12 | C15 | 173.5° | 180.0° |
| C19 | C18 | C16 | H19 | 120.5° | 120.1° |
| C19 | C18 | C16 | H20 | 120.5° | 120.0° |
| C19 | C18 | C16 | N6 | 24.3° | 65.0° |
| C19 | C18 | C16 | C17 | 149.4° | 175.0° |
| C19 | C18 | C16 | H18 | 93.1° | 55.0° |
| C19 | C18 | H19 | H20 | 118.6° | 120.0° |
| C18 | C19 | H21 | H22 | 117.6° | 119.9° |
| C14 | C13 | C12 | C11 | 1.4° | 0.2° |
| C14 | C13 | C12 | H16 | 180.0° | 179.9° |
| C14 | C13 | C12 | C15 | 174.3° | 179.8° |
| C11 | C12 | C13 | C15 | 175.7° | 180.0° |
| C11 | C12 | C15 | N6 | 31.7° | 180.0° |
| C11 | C12 | C15 | O2 | 151.9° | 0.0° |
| C12 | C11 | C10 | H14 | 179.2° | 180.0° |
| C11 | C12 | C13 | H16 | 178.6° | 179.9° |
| C13 | C12 | C15 | N6 | 143.6° | 0.0° |
| C13 | C12 | C15 | O2 | 32.8° | 180.0° |
| C13 | C12 | C11 | H15 | 178.5° | 180.0° |
| C12 | C13 | C14 | H17 | 179.5° | 179.8° |
| C18 | C16 | N6 | C15 | 104.3° | 155.0° |
| C18 | C16 | N6 | C17 | 125.8° | 120.0° |
| C18 | C16 | N6 | H18 | 116.8° | 120.0° |
| C18 | C16 | C17 | H18 | 117.6° | 120.1° |
| C18 | C16 | C17 | O3 | 134.1° | 120.0° |
| C18 | C16 | C17 | O4 | 46.7° | 60.0° |
| C18 | C16 | N6 | H9 | 75.7° | 25.0° |
| C16 | C18 | H19 | H20 | 118.6° | 119.9° |
| C16 | C18 | C19 | H21 | 61.3° | 60.0° |
| C16 | C18 | C19 | H22 | 57.1° | 60.0° |
| C12 | C15 | N6 | O2 | 176.3° | 180.0° |
| C12 | C15 | N6 | C16 | 168.4° | 180.0° |
| C12 | C15 | N6 | H9 | 11.6° | 0.0° |
| C15 | C12 | C11 | H15 | 6.4° | 0.0° |
| C15 | C12 | C13 | H16 | 5.7° | 0.1° |
| C15 | N6 | C16 | H9 | 180.0° | 180.0° |
| C15 | N6 | C16 | C17 | 129.9° | 85.0° |
| C15 | N6 | C16 | H18 | 12.5° | 35.0° |
| C16 | N6 | C15 | O2 | 8.0° | 0.0° |
| N6 | C16 | C17 | H18 | 118.0° | 120.0° |
| N6 | C16 | C17 | O3 | 9.7° | 0.0° |
| N6 | C16 | C17 | O4 | 171.1° | 180.0° |
| N6 | C16 | C18 | H19 | 144.8° | 55.0° |
| N6 | C16 | C18 | H20 | 96.1° | 175.0° |
| O2 | C15 | N6 | H9 | 172.0° | 180.0° |
| C16 | C17 | O3 | O4 | 179.1° | 180.0° |
| C16 | C17 | O4 | H5 | 179.1° | 180.0° |
| C17 | C16 | N6 | H9 | 50.1° | 95.0° |
| C17 | C16 | C18 | H19 | 90.1° | 64.9° |
| C17 | C16 | C18 | H20 | 28.9° | 55.0° |
| O3 | C17 | O4 | H5 | 0.0° | 0.0° |
| O3 | C17 | C16 | H18 | 108.3° | 120.0° |
| O4 | C17 | C16 | H18 | 70.9° | 60.1° |
| H6 | N5 | C8 | H12 | 177.8° | 120.0° |
| H6 | N5 | C8 | H13 | 61.6° | 119.9° |
| H9 | N6 | C16 | H18 | 167.5° | 145.0° |
| H10 | C7 | C8 | H12 | 134.4° | 60.0° |
| H10 | C7 | C8 | H13 | 13.8° | 180.0° |
| H11 | C7 | C8 | H12 | 106.4° | 180.0° |
| H11 | C7 | C8 | H13 | 133.0° | 60.0° |
| H14 | C10 | C11 | H15 | 0.8° | 0.0° |
| H16 | C13 | C14 | H17 | 0.5° | 0.1° |
| H18 | C16 | C18 | H19 | 27.4° | 175.0° |
| H18 | C16 | C18 | H20 | 146.4° | 65.0° |
| H19 | C18 | C19 | H21 | 178.2° | 180.0° |
| H19 | C18 | C19 | H22 | 63.4° | 60.0° |
| H20 | C18 | C19 | H21 | 59.1° | 60.0° |
| H20 | C18 | C19 | H22 | 177.6° | 180.0° |
