PRD_000334
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | doub | 1.21Å | 1.26Å | |
| C1 | O2 | sing | 1.35Å | 1.41Å | |
| O2 | C2 | sing | 1.45Å | 1.42Å | |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.45Å | Aromatic |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.35Å | Aromatic |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.38Å | 1.47Å | Aromatic |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| N1 | C9 | sing | 1.46Å | 1.47Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.51Å | 1.55Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | O3 | doub | 1.21Å | 1.32Å | |
| N2 | C11 | sing | 1.47Å | 1.47Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C11 | C12 | sing | 1.51Å | 1.57Å | |
| C11 | C13 | sing | 1.53Å | 1.50Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | O4 | doub | 1.21Å | 1.30Å | |
| C13 | C14 | sing | 1.51Å | 1.53Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | doub | 1.38Å | 1.44Å | Aromatic |
| C14 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C17 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C19 | doub | 1.38Å | 1.42Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | sing | 1.38Å | 1.45Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| N3 | C20 | sing | 1.46Å | 1.43Å | |
| N3 | H20 | sing | 0.97Å | 1.00Å | |
| C20 | C21 | sing | 1.51Å | 1.52Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| C20 | H22 | sing | 1.09Å | 1.10Å | |
| C21 | O5 | doub | 1.21Å | 1.29Å | |
| C22 | CL1 | sing | 1.80Å | 35.98Å | |
| C22 | H23 | sing | 1.09Å | 1.10Å | |
| C22 | H24 | sing | 1.09Å | 1.10Å | |
| C1 | N1 | sing | 1.35Å | 1.34Å | |
| C21 | C22 | sing | 1.51Å | 1.45Å | |
| C10 | N2 | sing | 1.35Å | 1.35Å | |
| C12 | N3 | sing | 1.35Å | 1.38Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | O2 | 124.4° | 120.0° |
| O1 | C1 | N1 | 119.2° | 120.0° |
| C1 | O2 | C2 | 104.6° | 117.0° |
| O2 | C1 | N1 | 115.3° | 120.0° |
| O2 | C2 | C3 | 109.3° | 109.5° |
| O2 | C2 | H1 | 109.5° | 109.5° |
| O2 | C2 | H2 | 109.5° | 109.5° |
| C3 | C2 | H1 | 109.5° | 109.4° |
| C3 | C2 | H2 | 109.5° | 109.5° |
| C2 | C3 | C4 | 123.3° | 120.0° |
| C2 | C3 | C8 | 116.6° | 120.0° |
| H1 | C2 | H2 | 109.4° | 109.5° |
| C4 | C3 | C8 | 119.0° | 120.0° |
| C3 | C4 | C5 | 116.8° | 120.0° |
| C3 | C4 | H3 | 121.6° | 120.0° |
| C3 | C8 | C7 | 124.5° | 120.1° |
| C3 | C8 | H7 | 117.8° | 120.0° |
| C5 | C4 | H3 | 121.6° | 120.0° |
| C4 | C5 | C6 | 123.6° | 120.0° |
| C4 | C5 | H4 | 118.2° | 119.9° |
| C6 | C5 | H4 | 118.2° | 120.0° |
| C5 | C6 | C7 | 119.0° | 120.0° |
| C5 | C6 | H5 | 120.5° | 120.0° |
| C7 | C6 | H5 | 120.5° | 120.0° |
| C6 | C7 | C8 | 116.6° | 119.9° |
| C6 | C7 | H6 | 121.7° | 120.0° |
| C8 | C7 | H6 | 121.7° | 120.0° |
| C7 | C8 | H7 | 117.7° | 120.0° |
| C9 | N1 | H8 | 119.4° | 120.0° |
| N1 | C9 | C10 | 115.4° | 109.5° |
| N1 | C9 | H9 | 108.0° | 109.5° |
| N1 | C9 | H10 | 108.0° | 109.5° |
| C9 | N1 | C1 | 121.2° | 120.0° |
| H8 | N1 | C1 | 119.4° | 120.0° |
| C10 | C9 | H9 | 108.0° | 109.5° |
| C10 | C9 | H10 | 108.0° | 109.4° |
| C9 | C10 | O3 | 124.0° | 120.0° |
| C9 | C10 | N2 | 119.0° | 120.1° |
| H9 | C9 | H10 | 109.5° | 109.5° |
| O3 | C10 | N2 | 117.0° | 120.0° |
| C11 | N2 | H11 | 112.8° | 120.0° |
| N2 | C11 | C12 | 105.4° | 109.5° |
| N2 | C11 | C13 | 107.9° | 109.5° |
| N2 | C11 | H12 | 109.7° | 109.4° |
| C11 | N2 | C10 | 134.4° | 120.0° |
| H11 | N2 | C10 | 112.8° | 120.0° |
| C12 | C11 | C13 | 115.8° | 109.5° |
| C12 | C11 | H12 | 108.4° | 109.5° |
| C11 | C12 | O4 | 110.2° | 120.0° |
| C11 | C12 | N3 | 125.0° | 120.0° |
| C13 | C11 | H12 | 109.4° | 109.5° |
| C11 | C13 | C14 | 111.8° | 109.5° |
| C11 | C13 | H13 | 108.9° | 109.5° |
| C11 | C13 | H14 | 108.9° | 109.4° |
| O4 | C12 | N3 | 124.7° | 120.0° |
| C14 | C13 | H13 | 108.9° | 109.5° |
| C14 | C13 | H14 | 108.9° | 109.5° |
| C13 | C14 | C15 | 116.3° | 120.0° |
| C13 | C14 | C16 | 122.0° | 120.0° |
| H13 | C13 | H14 | 109.5° | 109.5° |
| C15 | C14 | C16 | 120.1° | 120.0° |
| C14 | C15 | C17 | 116.4° | 120.0° |
| C14 | C15 | H15 | 121.8° | 120.0° |
| C14 | C16 | C18 | 121.5° | 120.0° |
| C14 | C16 | H16 | 119.2° | 120.0° |
| C17 | C15 | H15 | 121.8° | 120.0° |
| C15 | C17 | C19 | 124.8° | 120.0° |
| C15 | C17 | H17 | 117.6° | 120.0° |
| C18 | C16 | H16 | 119.2° | 120.0° |
| C16 | C18 | C19 | 121.0° | 120.0° |
| C16 | C18 | H18 | 119.5° | 120.0° |
| C19 | C17 | H17 | 117.6° | 120.0° |
| C17 | C19 | C18 | 115.1° | 120.0° |
| C17 | C19 | H19 | 122.4° | 120.0° |
| C19 | C18 | H18 | 119.5° | 119.9° |
| C18 | C19 | H19 | 122.4° | 120.0° |
| C20 | N3 | H20 | 118.9° | 120.0° |
| N3 | C20 | C21 | 110.4° | 109.5° |
| N3 | C20 | H21 | 109.2° | 109.5° |
| N3 | C20 | H22 | 109.2° | 109.4° |
| C20 | N3 | C12 | 122.2° | 120.0° |
| H20 | N3 | C12 | 118.9° | 120.0° |
| C21 | C20 | H21 | 109.3° | 109.5° |
| C21 | C20 | H22 | 109.2° | 109.5° |
| C20 | C21 | O5 | 112.4° | 120.0° |
| C20 | C21 | C22 | 132.1° | 120.0° |
| H21 | C20 | H22 | 109.5° | 109.5° |
| O5 | C21 | C22 | 115.4° | 120.0° |
| CL1 | C22 | H23 | 125.0° | 109.5° |
| CL1 | C22 | H24 | 125.0° | 109.5° |
| CL1 | C22 | C21 | 13.1° | 109.5° |
| H23 | C22 | H24 | 109.5° | 109.4° |
| H23 | C22 | C21 | 125.0° | 109.5° |
| H24 | C22 | C21 | 125.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | O2 | N1 | 167.3° | 179.7° |
| O1 | C1 | O2 | C2 | 91.3° | 0.0° |
| O1 | C1 | N1 | C9 | 6.2° | 0.0° |
| O1 | C1 | N1 | H8 | 173.8° | 180.0° |
| C1 | O2 | C2 | C3 | 144.7° | 180.0° |
| C1 | O2 | C2 | H1 | 95.3° | 60.0° |
| C1 | O2 | C2 | H2 | 24.8° | 60.0° |
| O2 | C1 | N1 | C9 | 174.2° | 179.7° |
| O2 | C1 | N1 | H8 | 5.8° | 0.3° |
| O2 | C2 | C3 | H1 | 120.0° | 120.0° |
| O2 | C2 | C3 | H2 | 120.0° | 120.0° |
| O2 | C2 | H1 | H2 | 120.1° | 120.1° |
| O2 | C2 | C3 | C4 | 26.0° | 90.0° |
| O2 | C2 | C3 | C8 | 141.8° | 90.3° |
| C2 | O2 | C1 | N1 | 76.0° | 179.7° |
| C3 | C2 | H1 | H2 | 120.1° | 120.0° |
| C2 | C3 | C4 | C8 | 167.6° | 179.7° |
| C2 | C3 | C4 | C5 | 174.4° | 180.0° |
| C2 | C3 | C4 | H3 | 5.7° | 0.1° |
| C2 | C3 | C8 | C7 | 176.7° | 179.8° |
| C2 | C3 | C8 | H7 | 3.3° | 0.0° |
| H1 | C2 | C3 | C4 | 94.0° | 30.0° |
| H1 | C2 | C3 | C8 | 98.2° | 149.7° |
| H2 | C2 | C3 | C4 | 146.0° | 149.9° |
| H2 | C2 | C3 | C8 | 21.8° | 29.7° |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 4.3° | 0.0° |
| C3 | C4 | C5 | H4 | 175.8° | 179.9° |
| C4 | C3 | C8 | C7 | 8.3° | 0.5° |
| C4 | C3 | C8 | H7 | 171.7° | 179.7° |
| C8 | C3 | C4 | C5 | 6.8° | 0.3° |
| C8 | C3 | C4 | H3 | 173.2° | 179.8° |
| C3 | C8 | C7 | C6 | 6.2° | 0.4° |
| C3 | C8 | C7 | H7 | 180.0° | 179.8° |
| C3 | C8 | C7 | H6 | 173.8° | 179.8° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 2.4° | 0.1° |
| C4 | C5 | C6 | H5 | 177.6° | 180.0° |
| H3 | C4 | C5 | C6 | 175.8° | 180.0° |
| H3 | C4 | C5 | H4 | 4.2° | 0.0° |
| C5 | C6 | C7 | H5 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 3.1° | 0.1° |
| C5 | C6 | C7 | H6 | 176.9° | 180.0° |
| H4 | C5 | C6 | C7 | 177.6° | 180.0° |
| H4 | C5 | C6 | H5 | 2.4° | 0.0° |
| C6 | C7 | C8 | H6 | 180.0° | 179.8° |
| C6 | C7 | C8 | H7 | 173.7° | 179.8° |
| H5 | C6 | C7 | C8 | 176.9° | 179.8° |
| H5 | C6 | C7 | H6 | 3.1° | 0.0° |
| H6 | C7 | C8 | H7 | 6.2° | 0.0° |
| C9 | N1 | H8 | C1 | 180.0° | 180.0° |
| N1 | C9 | C10 | H9 | 120.8° | 120.0° |
| N1 | C9 | C10 | H10 | 120.8° | 120.0° |
| N1 | C9 | H9 | H10 | 117.3° | 120.0° |
| N1 | C9 | C10 | O3 | 3.8° | 0.0° |
| N1 | C9 | C10 | N2 | 177.9° | 180.0° |
| H8 | N1 | C9 | C10 | 113.3° | 0.0° |
| H8 | N1 | C9 | H9 | 7.6° | 120.0° |
| H8 | N1 | C9 | H10 | 125.8° | 120.0° |
| C10 | C9 | H9 | H10 | 117.4° | 120.0° |
| C9 | C10 | O3 | N2 | 178.3° | 180.0° |
| C9 | C10 | N2 | C11 | 171.1° | 180.0° |
| C9 | C10 | N2 | H11 | 8.9° | 0.0° |
| C10 | C9 | N1 | C1 | 66.7° | 180.0° |
| H9 | C9 | C10 | O3 | 117.1° | 120.0° |
| H9 | C9 | N1 | C1 | 172.4° | 60.0° |
| H9 | C9 | C10 | N2 | 61.2° | 60.0° |
| H10 | C9 | C10 | O3 | 124.6° | 120.0° |
| H10 | C9 | N1 | C1 | 54.2° | 60.0° |
| H10 | C9 | C10 | N2 | 57.1° | 60.0° |
| O3 | C10 | N2 | C11 | 7.3° | 0.0° |
| O3 | C10 | N2 | H11 | 172.7° | 180.0° |
| C11 | N2 | H11 | C10 | 180.0° | 180.0° |
| N2 | C11 | C12 | C13 | 119.2° | 120.0° |
| N2 | C11 | C12 | H12 | 117.4° | 119.9° |
| N2 | C11 | C13 | H12 | 119.3° | 120.0° |
| N2 | C11 | C12 | O4 | 46.2° | 0.0° |
| N2 | C11 | C13 | C14 | 72.1° | 65.0° |
| N2 | C11 | C13 | H13 | 48.3° | 55.1° |
| N2 | C11 | C13 | H14 | 167.6° | 175.0° |
| N2 | C11 | C12 | N3 | 130.0° | 179.9° |
| H11 | N2 | C11 | C12 | 94.2° | 25.0° |
| H11 | N2 | C11 | C13 | 30.1° | 95.0° |
| H11 | N2 | C11 | H12 | 149.2° | 145.0° |
| C12 | C11 | C13 | H12 | 122.9° | 120.0° |
| C11 | C12 | O4 | N3 | 176.3° | 180.0° |
| C12 | C11 | C13 | C14 | 170.2° | 175.0° |
| C12 | C11 | C13 | H13 | 69.5° | 64.9° |
| C12 | C11 | C13 | H14 | 49.8° | 55.0° |
| C11 | C12 | N3 | C20 | 177.8° | 180.0° |
| C11 | C12 | N3 | H20 | 2.2° | 0.0° |
| C12 | C11 | N2 | C10 | 85.8° | 155.0° |
| C13 | C11 | C12 | O4 | 72.9° | 120.0° |
| C11 | C13 | C14 | H13 | 120.4° | 120.0° |
| C11 | C13 | C14 | H14 | 120.4° | 119.9° |
| C11 | C13 | H13 | H14 | 118.9° | 119.9° |
| C11 | C13 | C14 | C15 | 70.7° | 90.1° |
| C11 | C13 | C14 | C16 | 94.8° | 90.3° |
| C13 | C11 | N2 | C10 | 149.9° | 85.0° |
| C13 | C11 | C12 | N3 | 110.8° | 60.1° |
| H12 | C11 | C12 | O4 | 163.7° | 119.9° |
| H12 | C11 | C13 | C14 | 47.3° | 55.0° |
| H12 | C11 | C13 | H13 | 167.6° | 175.0° |
| H12 | C11 | C13 | H14 | 73.1° | 65.0° |
| H12 | C11 | N2 | C10 | 30.8° | 35.1° |
| H12 | C11 | C12 | N3 | 12.6° | 60.0° |
| O4 | C12 | N3 | C20 | 6.5° | 0.1° |
| O4 | C12 | N3 | H20 | 173.5° | 180.0° |
| C14 | C13 | H13 | H14 | 118.9° | 120.0° |
| C13 | C14 | C15 | C16 | 165.8° | 179.6° |
| C13 | C14 | C15 | C17 | 176.9° | 180.0° |
| C13 | C14 | C15 | H15 | 3.1° | 0.1° |
| C13 | C14 | C16 | C18 | 175.0° | 180.0° |
| C13 | C14 | C16 | H16 | 5.0° | 0.1° |
| H13 | C13 | C14 | C15 | 168.9° | 30.0° |
| H13 | C13 | C14 | C16 | 25.6° | 149.7° |
| H14 | C13 | C14 | C15 | 49.7° | 150.0° |
| H14 | C13 | C14 | C16 | 144.8° | 29.7° |
| C14 | C15 | C17 | H15 | 180.0° | 180.0° |
| C15 | C14 | C16 | C18 | 10.0° | 0.3° |
| C15 | C14 | C16 | H16 | 170.0° | 179.7° |
| C14 | C15 | C17 | C19 | 9.6° | 0.0° |
| C14 | C15 | C17 | H17 | 170.4° | 179.9° |
| C16 | C14 | C15 | C17 | 11.1° | 0.3° |
| C16 | C14 | C15 | H15 | 168.9° | 179.7° |
| C14 | C16 | C18 | H16 | 180.0° | 179.9° |
| C14 | C16 | C18 | C19 | 6.5° | 0.0° |
| C14 | C16 | C18 | H18 | 173.5° | 180.0° |
| C15 | C17 | C19 | H17 | 180.0° | 179.9° |
| C15 | C17 | C19 | C18 | 6.2° | 0.3° |
| C15 | C17 | C19 | H19 | 173.7° | 180.0° |
| H15 | C15 | C17 | C19 | 170.4° | 180.0° |
| H15 | C15 | C17 | H17 | 9.6° | 0.0° |
| C16 | C18 | C19 | C17 | 4.3° | 0.3° |
| C16 | C18 | C19 | H18 | 180.0° | 180.0° |
| C16 | C18 | C19 | H19 | 175.7° | 180.0° |
| H16 | C16 | C18 | C19 | 173.5° | 180.0° |
| H16 | C16 | C18 | H18 | 6.5° | 0.0° |
| C17 | C19 | C18 | H19 | 180.0° | 179.7° |
| C17 | C19 | C18 | H18 | 175.7° | 179.7° |
| H17 | C17 | C19 | C18 | 173.8° | 179.8° |
| H17 | C17 | C19 | H19 | 6.3° | 0.1° |
| H18 | C18 | C19 | H19 | 4.3° | 0.0° |
| C20 | N3 | H20 | C12 | 180.0° | 179.9° |
| N3 | C20 | C21 | H21 | 120.1° | 120.0° |
| N3 | C20 | C21 | H22 | 120.1° | 120.0° |
| N3 | C20 | H21 | H22 | 119.6° | 120.0° |
| N3 | C20 | C21 | O5 | 170.6° | 0.0° |
| N3 | C20 | C21 | C22 | 5.2° | 180.0° |
| H20 | N3 | C20 | C21 | 76.1° | 0.0° |
| H20 | N3 | C20 | H21 | 163.8° | 120.0° |
| H20 | N3 | C20 | H22 | 44.0° | 120.0° |
| C21 | C20 | H21 | H22 | 119.6° | 120.0° |
| C20 | C21 | O5 | C22 | 176.5° | 179.9° |
| C20 | C21 | C22 | CL1 | 144.6° | 180.0° |
| C20 | C21 | C22 | H23 | 49.9° | 60.0° |
| C20 | C21 | C22 | H24 | 120.8° | 59.9° |
| C21 | C20 | N3 | C12 | 103.9° | 180.0° |
| H21 | C20 | C21 | O5 | 50.5° | 120.0° |
| H21 | C20 | C21 | C22 | 125.3° | 60.0° |
| H21 | C20 | N3 | C12 | 16.2° | 60.0° |
| H22 | C20 | C21 | O5 | 69.3° | 120.0° |
| H22 | C20 | C21 | C22 | 115.0° | 60.0° |
| H22 | C20 | N3 | C12 | 136.0° | 60.0° |
| O5 | C21 | C22 | CL1 | 31.1° | 0.0° |
| O5 | C21 | C22 | H23 | 125.7° | 120.0° |
| O5 | C21 | C22 | H24 | 63.6° | 120.0° |
| CL1 | C22 | H23 | H24 | 172.0° | 120.0° |
| CL1 | C22 | H23 | C21 | 16.0° | 120.0° |
| CL1 | C22 | H24 | C21 | 16.0° | 120.0° |
| H23 | C22 | H24 | C21 | 172.0° | 119.9° |
