PRD_002413
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | C3 | sing | 1.47Å | 1.45Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | doub | 1.21Å | 1.22Å | |
| N2 | C5 | sing | 1.46Å | 1.45Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C5 | C7 | sing | 1.53Å | 1.54Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | O3 | doub | 1.21Å | 1.23Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| N5 | C17 | sing | 1.37Å | 1.37Å | Aromatic |
| N5 | C18 | sing | 1.35Å | 1.34Å | Aromatic |
| C17 | C16 | doub | 1.35Å | 1.36Å | Aromatic |
| O4 | C19 | doub | 1.21Å | 1.20Å | |
| C18 | N4 | doub | 1.30Å | 1.32Å | Aromatic |
| C16 | N4 | sing | 1.34Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.51Å | 1.50Å | |
| C14 | C19 | sing | 1.51Å | 1.54Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C14 | N3 | sing | 1.46Å | 1.46Å | |
| N3 | H16 | sing | 0.97Å | 1.00Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| N4 | H20 | sing | 0.97Å | 1.00Å | |
| C17 | H21 | sing | 1.08Å | 1.08Å | |
| C18 | H22 | sing | 1.08Å | 1.08Å | |
| N5 | H23 | sing | 0.97Å | 1.00Å | |
| C19 | H24 | sing | 1.08Å | 1.08Å | |
| C1 | N1 | sing | 1.35Å | 1.33Å | |
| C4 | N2 | sing | 1.35Å | 1.33Å | |
| C6 | N3 | sing | 1.35Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 121.9° | 120.0° |
| O1 | C1 | N1 | 121.9° | 120.0° |
| C1 | C2 | H1 | 109.5° | 109.5° |
| C1 | C2 | H2 | 109.5° | 109.5° |
| C1 | C2 | H3 | 109.4° | 109.5° |
| C2 | C1 | N1 | 116.2° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.4° |
| H1 | C2 | H3 | 109.5° | 109.5° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| C3 | N1 | H4 | 119.2° | 120.0° |
| N1 | C3 | C4 | 113.1° | 109.5° |
| N1 | C3 | H5 | 108.6° | 109.4° |
| N1 | C3 | H6 | 108.6° | 109.5° |
| C3 | N1 | C1 | 121.5° | 120.0° |
| H4 | N1 | C1 | 119.3° | 120.0° |
| C4 | C3 | H5 | 108.5° | 109.5° |
| C4 | C3 | H6 | 108.5° | 109.5° |
| C3 | C4 | O2 | 121.0° | 120.0° |
| C3 | C4 | N2 | 116.2° | 120.0° |
| H5 | C3 | H6 | 109.5° | 109.4° |
| O2 | C4 | N2 | 122.8° | 120.0° |
| C5 | N2 | H7 | 119.2° | 120.0° |
| N2 | C5 | C6 | 110.9° | 109.5° |
| N2 | C5 | C7 | 111.4° | 109.5° |
| N2 | C5 | H8 | 108.0° | 109.5° |
| C5 | N2 | C4 | 121.6° | 120.0° |
| H7 | N2 | C4 | 119.2° | 120.0° |
| C6 | C5 | C7 | 112.2° | 109.5° |
| C6 | C5 | H8 | 107.1° | 109.4° |
| C5 | C6 | O3 | 120.9° | 120.0° |
| C5 | C6 | N3 | 116.2° | 120.0° |
| C7 | C5 | H8 | 106.9° | 109.4° |
| C5 | C7 | C8 | 112.0° | 109.5° |
| C5 | C7 | H9 | 108.8° | 109.5° |
| C5 | C7 | H10 | 108.9° | 109.5° |
| O3 | C6 | N3 | 123.0° | 120.0° |
| C8 | C7 | H9 | 108.9° | 109.5° |
| C8 | C7 | H10 | 108.8° | 109.5° |
| C7 | C8 | C9 | 120.7° | 120.0° |
| C7 | C8 | C10 | 120.5° | 120.0° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| C9 | C8 | C10 | 118.4° | 120.0° |
| C8 | C9 | C11 | 120.7° | 120.0° |
| C8 | C9 | H11 | 119.7° | 120.0° |
| C8 | C10 | C12 | 120.7° | 120.0° |
| C8 | C10 | H12 | 119.7° | 120.0° |
| C11 | C9 | H11 | 119.7° | 119.9° |
| C9 | C11 | C13 | 120.3° | 120.0° |
| C9 | C11 | H13 | 119.8° | 120.0° |
| C12 | C10 | H12 | 119.7° | 120.0° |
| C10 | C12 | C13 | 120.3° | 120.0° |
| C10 | C12 | H14 | 119.8° | 120.0° |
| C13 | C11 | H13 | 119.9° | 120.0° |
| C11 | C13 | C12 | 119.6° | 120.0° |
| C11 | C13 | H15 | 120.2° | 120.0° |
| C13 | C12 | H14 | 119.8° | 120.0° |
| C12 | C13 | H15 | 120.3° | 120.0° |
| C17 | N5 | C18 | 107.3° | 107.2° |
| N5 | C17 | C16 | 106.6° | 106.8° |
| N5 | C17 | H21 | 126.7° | 126.6° |
| C17 | N5 | H23 | 126.3° | 126.3° |
| N5 | C18 | N4 | 111.8° | 108.7° |
| N5 | C18 | H22 | 124.1° | 125.6° |
| C18 | N5 | H23 | 126.3° | 126.5° |
| C17 | C16 | N4 | 108.9° | 108.0° |
| C17 | C16 | C15 | 129.9° | 126.0° |
| C16 | C17 | H21 | 126.7° | 126.6° |
| O4 | C19 | C14 | 119.2° | 120.0° |
| O4 | C19 | H24 | 120.4° | 120.0° |
| C18 | N4 | C16 | 105.3° | 109.3° |
| C18 | N4 | H20 | 127.4° | 125.4° |
| N4 | C18 | H22 | 124.1° | 125.7° |
| N4 | C16 | C15 | 121.1° | 126.0° |
| C16 | N4 | H20 | 127.4° | 125.4° |
| C16 | C15 | C14 | 114.7° | 109.4° |
| C16 | C15 | H18 | 108.1° | 109.4° |
| C16 | C15 | H19 | 108.1° | 109.5° |
| C19 | C14 | C15 | 109.8° | 109.4° |
| C19 | C14 | N3 | 110.8° | 109.5° |
| C19 | C14 | H17 | 107.6° | 109.5° |
| C14 | C19 | H24 | 120.4° | 120.0° |
| C15 | C14 | N3 | 112.2° | 109.5° |
| C15 | C14 | H17 | 107.6° | 109.5° |
| C14 | C15 | H18 | 108.1° | 109.5° |
| C14 | C15 | H19 | 108.2° | 109.5° |
| C14 | N3 | H16 | 119.4° | 120.0° |
| N3 | C14 | H17 | 108.6° | 109.5° |
| C14 | N3 | C6 | 121.3° | 120.0° |
| H16 | N3 | C6 | 119.4° | 120.0° |
| H18 | C15 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N1 | 179.0° | 179.7° |
| O1 | C1 | C2 | H1 | 0.0° | 90.0° |
| O1 | C1 | C2 | H2 | 120.0° | 150.0° |
| O1 | C1 | C2 | H3 | 120.0° | 30.0° |
| O1 | C1 | N1 | C3 | 6.9° | 0.0° |
| O1 | C1 | N1 | H4 | 173.1° | 180.0° |
| C1 | C2 | H1 | H2 | 120.0° | 120.0° |
| C1 | C2 | H1 | H3 | 120.0° | 120.0° |
| C1 | C2 | H2 | H3 | 119.9° | 120.0° |
| C2 | C1 | N1 | C3 | 172.1° | 179.7° |
| C2 | C1 | N1 | H4 | 7.9° | 0.3° |
| H1 | C2 | H2 | H3 | 120.0° | 120.0° |
| H1 | C2 | C1 | N1 | 179.0° | 89.7° |
| H2 | C2 | C1 | N1 | 58.9° | 30.3° |
| H3 | C2 | C1 | N1 | 61.0° | 150.3° |
| C3 | N1 | H4 | C1 | 180.0° | 180.0° |
| N1 | C3 | C4 | H5 | 120.5° | 120.0° |
| N1 | C3 | C4 | H6 | 120.5° | 120.0° |
| N1 | C3 | H5 | H6 | 118.4° | 119.9° |
| N1 | C3 | C4 | O2 | 6.4° | 0.0° |
| N1 | C3 | C4 | N2 | 173.0° | 180.0° |
| H4 | N1 | C3 | C4 | 59.7° | 0.0° |
| H4 | N1 | C3 | H5 | 60.8° | 120.0° |
| H4 | N1 | C3 | H6 | 179.8° | 120.0° |
| C4 | C3 | H5 | H6 | 118.3° | 120.1° |
| C3 | C4 | O2 | N2 | 179.4° | 179.9° |
| C3 | C4 | N2 | C5 | 178.2° | 180.0° |
| C3 | C4 | N2 | H7 | 1.8° | 0.1° |
| C4 | C3 | N1 | C1 | 120.3° | 180.0° |
| H5 | C3 | C4 | O2 | 114.2° | 119.9° |
| H5 | C3 | N1 | C1 | 119.2° | 60.0° |
| H5 | C3 | C4 | N2 | 66.4° | 60.0° |
| H6 | C3 | C4 | O2 | 126.9° | 120.0° |
| H6 | C3 | N1 | C1 | 0.2° | 60.0° |
| H6 | C3 | C4 | N2 | 52.5° | 60.0° |
| O2 | C4 | N2 | C5 | 2.4° | 0.1° |
| O2 | C4 | N2 | H7 | 177.6° | 180.0° |
| C5 | N2 | H7 | C4 | 180.0° | 179.9° |
| N2 | C5 | C6 | C7 | 125.3° | 120.0° |
| N2 | C5 | C6 | H8 | 117.6° | 120.0° |
| N2 | C5 | C7 | H8 | 117.8° | 120.0° |
| N2 | C5 | C6 | O3 | 58.2° | 0.1° |
| N2 | C5 | C7 | C8 | 67.0° | 65.0° |
| N2 | C5 | C7 | H9 | 53.4° | 55.0° |
| N2 | C5 | C7 | H10 | 172.6° | 175.0° |
| N2 | C5 | C6 | N3 | 119.6° | 180.0° |
| H7 | N2 | C5 | C6 | 87.3° | 25.0° |
| H7 | N2 | C5 | C7 | 38.5° | 95.1° |
| H7 | N2 | C5 | H8 | 155.6° | 145.0° |
| C6 | C5 | C7 | H8 | 117.2° | 119.9° |
| C5 | C6 | O3 | N3 | 177.7° | 179.9° |
| C6 | C5 | C7 | C8 | 168.0° | 175.0° |
| C6 | C5 | C7 | H9 | 71.6° | 65.0° |
| C6 | C5 | C7 | H10 | 47.6° | 55.0° |
| C5 | C6 | N3 | C14 | 178.8° | 180.0° |
| C5 | C6 | N3 | H16 | 1.3° | 0.0° |
| C6 | C5 | N2 | C4 | 92.7° | 154.9° |
| C7 | C5 | C6 | O3 | 67.1° | 120.0° |
| C5 | C7 | C8 | H9 | 120.4° | 120.0° |
| C5 | C7 | C8 | H10 | 120.4° | 120.0° |
| C5 | C7 | H9 | H10 | 118.9° | 120.0° |
| C5 | C7 | C8 | C9 | 92.0° | 90.0° |
| C5 | C7 | C8 | C10 | 81.2° | 90.3° |
| C7 | C5 | N2 | C4 | 141.6° | 85.0° |
| C7 | C5 | C6 | N3 | 115.1° | 59.9° |
| H8 | C5 | C6 | O3 | 175.9° | 120.1° |
| H8 | C5 | C7 | C8 | 50.8° | 55.0° |
| H8 | C5 | C7 | H9 | 171.2° | 175.0° |
| H8 | C5 | C7 | H10 | 69.6° | 65.0° |
| H8 | C5 | N2 | C4 | 24.4° | 35.0° |
| H8 | C5 | C6 | N3 | 2.0° | 60.0° |
| O3 | C6 | N3 | C14 | 1.0° | 0.1° |
| O3 | C6 | N3 | H16 | 179.1° | 180.0° |
| C8 | C7 | H9 | H10 | 118.8° | 120.0° |
| C7 | C8 | C9 | C10 | 173.4° | 179.7° |
| C7 | C8 | C9 | C11 | 170.3° | 180.0° |
| C7 | C8 | C9 | H11 | 9.6° | 0.1° |
| C7 | C8 | C10 | C12 | 171.1° | 180.0° |
| C7 | C8 | C10 | H12 | 8.9° | 0.0° |
| H9 | C7 | C8 | C9 | 28.4° | 30.0° |
| H9 | C7 | C8 | C10 | 158.4° | 149.7° |
| H10 | C7 | C8 | C9 | 147.6° | 150.0° |
| H10 | C7 | C8 | C10 | 39.2° | 29.7° |
| C8 | C9 | C11 | H11 | 180.0° | 179.9° |
| C9 | C8 | C10 | C12 | 2.2° | 0.3° |
| C9 | C8 | C10 | H12 | 177.7° | 179.7° |
| C8 | C9 | C11 | C13 | 1.5° | 0.1° |
| C8 | C9 | C11 | H13 | 178.5° | 179.9° |
| C10 | C8 | C9 | C11 | 3.0° | 0.4° |
| C10 | C8 | C9 | H11 | 177.0° | 179.7° |
| C8 | C10 | C12 | H12 | 180.0° | 180.0° |
| C8 | C10 | C12 | C13 | 0.1° | 0.0° |
| C8 | C10 | C12 | H14 | 179.9° | 180.0° |
| C9 | C11 | C13 | H13 | 180.0° | 180.0° |
| C9 | C11 | C13 | C12 | 0.8° | 0.2° |
| C9 | C11 | C13 | H15 | 179.2° | 180.0° |
| H11 | C9 | C11 | C13 | 178.5° | 180.0° |
| H11 | C9 | C11 | H13 | 1.5° | 0.0° |
| C10 | C12 | C13 | C11 | 1.6° | 0.3° |
| C10 | C12 | C13 | H14 | 180.0° | 180.0° |
| C10 | C12 | C13 | H15 | 178.4° | 180.0° |
| H12 | C10 | C12 | C13 | 180.0° | 180.0° |
| H12 | C10 | C12 | H14 | 0.1° | 0.0° |
| C11 | C13 | C12 | H15 | 180.0° | 179.8° |
| C11 | C13 | C12 | H14 | 178.4° | 179.7° |
| H13 | C11 | C13 | C12 | 179.2° | 179.7° |
| H13 | C11 | C13 | H15 | 0.8° | 0.0° |
| H14 | C12 | C13 | H15 | 1.7° | 0.0° |
| C17 | N5 | C18 | H23 | 180.0° | 179.8° |
| N5 | C17 | C16 | H21 | 180.0° | 180.0° |
| C17 | N5 | C18 | N4 | 0.1° | 0.4° |
| N5 | C17 | C16 | N4 | 0.8° | 0.1° |
| N5 | C17 | C16 | C15 | 177.1° | 179.7° |
| C17 | N5 | C18 | H22 | 179.8° | 180.0° |
| C18 | N5 | C17 | C16 | 0.4° | 0.2° |
| N5 | C18 | N4 | H22 | 180.0° | 179.7° |
| N5 | C18 | N4 | C16 | 0.6° | 0.4° |
| N5 | C18 | N4 | H20 | 179.4° | 179.7° |
| C18 | N5 | C17 | H21 | 179.6° | 179.8° |
| C17 | C16 | N4 | C18 | 0.9° | 0.3° |
| C17 | C16 | N4 | C15 | 178.1° | 179.6° |
| C17 | C16 | C15 | C14 | 15.5° | 85.4° |
| C17 | C16 | C15 | H18 | 105.3° | 154.7° |
| C17 | C16 | C15 | H19 | 136.2° | 34.6° |
| C17 | C16 | N4 | H20 | 179.2° | 179.8° |
| C16 | C17 | N5 | H23 | 179.6° | 180.0° |
| O4 | C19 | C14 | H24 | 180.0° | 180.0° |
| O4 | C19 | C14 | C15 | 92.8° | 120.0° |
| O4 | C19 | C14 | N3 | 142.7° | 0.0° |
| O4 | C19 | C14 | H17 | 24.1° | 120.0° |
| C18 | N4 | C16 | H20 | 180.0° | 179.9° |
| C18 | N4 | C16 | C15 | 177.3° | 179.9° |
| N4 | C18 | N5 | H23 | 179.9° | 179.8° |
| N4 | C16 | C15 | C14 | 166.8° | 95.1° |
| N4 | C16 | C15 | H18 | 72.4° | 24.9° |
| N4 | C16 | C15 | H19 | 46.1° | 144.9° |
| N4 | C16 | C17 | H21 | 179.2° | 179.9° |
| C16 | N4 | C18 | H22 | 179.4° | 179.9° |
| C16 | C15 | C14 | C19 | 162.3° | 175.0° |
| C16 | C15 | C14 | H18 | 120.8° | 120.0° |
| C16 | C15 | C14 | H19 | 120.8° | 120.0° |
| C16 | C15 | C14 | N3 | 74.0° | 65.0° |
| C16 | C15 | C14 | H17 | 45.4° | 55.0° |
| C16 | C15 | H18 | H19 | 117.6° | 120.0° |
| C15 | C16 | N4 | H20 | 2.7° | 0.2° |
| C15 | C16 | C17 | H21 | 2.9° | 0.3° |
| C19 | C14 | C15 | N3 | 123.7° | 120.0° |
| C19 | C14 | C15 | H17 | 116.9° | 120.0° |
| C19 | C14 | N3 | H17 | 118.0° | 120.0° |
| C19 | C14 | N3 | H16 | 90.9° | 95.0° |
| C19 | C14 | C15 | H18 | 41.5° | 65.1° |
| C19 | C14 | C15 | H19 | 77.0° | 55.0° |
| C19 | C14 | N3 | C6 | 89.1° | 85.0° |
| C15 | C14 | N3 | H17 | 118.9° | 120.0° |
| C15 | C14 | N3 | H16 | 32.3° | 25.0° |
| C14 | C15 | H18 | H19 | 117.6° | 120.0° |
| C15 | C14 | C19 | H24 | 87.2° | 60.0° |
| C15 | C14 | N3 | C6 | 147.7° | 155.0° |
| C14 | N3 | H16 | C6 | 180.0° | 180.0° |
| N3 | C14 | C15 | H18 | 165.2° | 54.9° |
| N3 | C14 | C15 | H19 | 46.7° | 175.0° |
| N3 | C14 | C19 | H24 | 37.3° | 180.0° |
| H16 | N3 | C14 | H17 | 151.1° | 145.0° |
| H17 | C14 | C15 | H18 | 75.4° | 175.0° |
| H17 | C14 | C15 | H19 | 166.1° | 65.0° |
| H17 | C14 | C19 | H24 | 155.9° | 60.0° |
| H17 | C14 | N3 | C6 | 28.9° | 35.0° |
| H20 | N4 | C18 | H22 | 0.6° | 0.1° |
| H21 | C17 | N5 | H23 | 0.4° | 0.0° |
| H22 | C18 | N5 | H23 | 0.2° | 0.1° |
