PRD_000981
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C4 | sing | 1.51Å | 1.50Å | |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| O8 | C7 | sing | 1.45Å | 1.42Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C9 | O8 | sing | 1.35Å | 1.42Å | |
| N10 | C9 | sing | 1.35Å | 1.30Å | |
| O21 | C9 | doub | 1.21Å | 1.23Å | |
| C11 | N10 | sing | 1.46Å | 1.44Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| P12 | C11 | sing | 1.82Å | 1.81Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| N13 | P12 | sing | 1.68Å | 1.66Å | |
| P12 | O22 | doub | 1.48Å | 1.48Å | |
| P12 | O23 | sing | 1.61Å | 1.52Å | |
| C14 | N13 | sing | 1.47Å | 1.46Å | |
| N13 | HN13 | sing | 1.01Å | 1.00Å | |
| C20 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.51Å | 1.50Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | O24 | doub | 1.21Å | 1.24Å | |
| C15 | N16 | sing | 1.35Å | 1.34Å | |
| N16 | C17 | sing | 1.47Å | 1.47Å | |
| N16 | HN16 | sing | 0.97Å | 1.00Å | |
| C25 | C17 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.51Å | 1.50Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | O32 | doub | 1.21Å | 1.25Å | |
| C18 | O19 | sing | 1.34Å | 1.25Å | |
| O19 | HO19 | sing | 0.97Å | 0.95Å | |
| C21 | C20 | sing | 1.53Å | 1.52Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C22 | C21 | sing | 1.53Å | 1.52Å | |
| C21 | C23 | sing | 1.53Å | 1.53Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C22 | H22B | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C23 | H23B | sing | 1.09Å | 1.10Å | |
| O23 | HO23 | sing | 0.97Å | 0.95Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C25 | H25B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 118.6° | 120.0° |
| C6 | C1 | H1 | 120.7° | 120.0° |
| C1 | C6 | C5 | 120.6° | 120.0° |
| C1 | C6 | H6 | 119.7° | 120.0° |
| C2 | C1 | H1 | 120.7° | 120.0° |
| C1 | C2 | C3 | 120.9° | 120.0° |
| C1 | C2 | H2 | 119.6° | 120.0° |
| C3 | C2 | H2 | 119.6° | 120.0° |
| C2 | C3 | C4 | 120.2° | 120.0° |
| C2 | C3 | H3 | 119.9° | 120.0° |
| C4 | C3 | H3 | 119.9° | 120.0° |
| C3 | C4 | C5 | 119.7° | 120.0° |
| C3 | C4 | C7 | 119.8° | 120.0° |
| C5 | C4 | C7 | 120.5° | 120.0° |
| C4 | C5 | C6 | 120.0° | 120.0° |
| C4 | C5 | H5 | 120.0° | 120.0° |
| C4 | C7 | O8 | 115.1° | 109.5° |
| C4 | C7 | H7 | 107.6° | 109.5° |
| C4 | C7 | H7A | 107.6° | 109.5° |
| C6 | C5 | H5 | 120.0° | 119.9° |
| C5 | C6 | H6 | 119.7° | 120.1° |
| O8 | C7 | H7 | 107.6° | 109.4° |
| O8 | C7 | H7A | 107.6° | 109.5° |
| C7 | O8 | C9 | 117.4° | 117.0° |
| H7 | C7 | H7A | 111.3° | 109.5° |
| O8 | C9 | N10 | 114.6° | 120.0° |
| O8 | C9 | O21 | 120.1° | 120.0° |
| N10 | C9 | O21 | 125.2° | 120.0° |
| C9 | N10 | C11 | 121.8° | 120.1° |
| C9 | N10 | HN10 | 119.1° | 120.0° |
| C11 | N10 | HN10 | 119.1° | 120.0° |
| N10 | C11 | P12 | 112.7° | 109.5° |
| N10 | C11 | H11 | 108.4° | 109.5° |
| N10 | C11 | H11A | 108.4° | 109.4° |
| P12 | C11 | H11 | 108.4° | 109.5° |
| P12 | C11 | H11A | 108.4° | 109.5° |
| C11 | P12 | N13 | 102.8° | 109.5° |
| C11 | P12 | O22 | 108.5° | 109.5° |
| C11 | P12 | O23 | 111.0° | 109.5° |
| H11 | C11 | H11A | 110.5° | 109.5° |
| N13 | P12 | O22 | 112.8° | 109.4° |
| N13 | P12 | O23 | 108.2° | 109.5° |
| P12 | N13 | C14 | 121.6° | 111.0° |
| P12 | N13 | HN13 | 105.6° | 111.0° |
| O22 | P12 | O23 | 113.1° | 109.4° |
| P12 | O23 | HO23 | 109.5° | 114.0° |
| C14 | N13 | HN13 | 105.6° | 110.9° |
| N13 | C14 | C20 | 107.2° | 109.5° |
| N13 | C14 | C15 | 113.2° | 109.5° |
| N13 | C14 | H14 | 108.1° | 109.4° |
| C20 | C14 | C15 | 108.1° | 109.5° |
| C20 | C14 | H14 | 113.2° | 109.5° |
| C14 | C20 | C21 | 114.3° | 109.4° |
| C14 | C20 | H20 | 107.9° | 109.5° |
| C14 | C20 | H20A | 107.9° | 109.5° |
| C15 | C14 | H14 | 107.1° | 109.5° |
| C14 | C15 | O24 | 120.8° | 120.0° |
| C14 | C15 | N16 | 116.6° | 120.0° |
| O24 | C15 | N16 | 122.6° | 120.0° |
| C15 | N16 | C17 | 124.0° | 120.0° |
| C15 | N16 | HN16 | 118.0° | 120.0° |
| C17 | N16 | HN16 | 118.0° | 120.0° |
| N16 | C17 | C25 | 108.2° | 109.5° |
| N16 | C17 | C18 | 112.4° | 109.4° |
| N16 | C17 | H17 | 108.3° | 109.5° |
| C25 | C17 | C18 | 109.3° | 109.5° |
| C25 | C17 | H17 | 111.4° | 109.5° |
| C17 | C25 | H25 | 109.5° | 109.5° |
| C17 | C25 | H25A | 109.5° | 109.5° |
| C17 | C25 | H25B | 109.5° | 109.5° |
| C18 | C17 | H17 | 107.2° | 109.5° |
| C17 | C18 | O32 | 116.8° | 120.0° |
| C17 | C18 | O19 | 119.2° | 120.0° |
| O32 | C18 | O19 | 124.0° | 120.0° |
| C18 | O19 | HO19 | 109.5° | 117.0° |
| C21 | C20 | H20 | 107.9° | 109.4° |
| C21 | C20 | H20A | 107.9° | 109.5° |
| C20 | C21 | C22 | 111.5° | 109.5° |
| C20 | C21 | C23 | 111.8° | 109.5° |
| C20 | C21 | H21 | 107.3° | 109.5° |
| H20 | C20 | H20A | 111.0° | 109.5° |
| C22 | C21 | C23 | 111.8° | 109.4° |
| C22 | C21 | H21 | 107.3° | 109.5° |
| C21 | C22 | H22 | 109.5° | 109.5° |
| C21 | C22 | H22A | 109.4° | 109.4° |
| C21 | C22 | H22B | 109.5° | 109.5° |
| C23 | C21 | H21 | 106.9° | 109.4° |
| C21 | C23 | H23 | 109.5° | 109.5° |
| C21 | C23 | H23A | 109.5° | 109.5° |
| C21 | C23 | H23B | 109.5° | 109.5° |
| H22 | C22 | H22A | 109.5° | 109.5° |
| H22 | C22 | H22B | 109.5° | 109.5° |
| H22A | C22 | H22B | 109.5° | 109.4° |
| H23 | C23 | H23A | 109.5° | 109.4° |
| H23 | C23 | H23B | 109.4° | 109.4° |
| H23A | C23 | H23B | 109.5° | 109.5° |
| H25 | C25 | H25A | 109.4° | 109.5° |
| H25 | C25 | H25B | 109.5° | 109.4° |
| H25A | C25 | H25B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | H1 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 1.0° | 0.0° |
| C6 | C1 | C2 | H2 | 179.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.6° | 0.3° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.4° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.3° |
| C1 | C2 | C3 | H3 | 179.6° | 180.0° |
| C2 | C1 | C6 | C5 | 1.5° | 0.0° |
| C2 | C1 | C6 | H6 | 178.6° | 180.0° |
| H1 | C1 | C2 | C3 | 179.0° | 180.0° |
| H1 | C1 | C2 | H2 | 1.0° | 0.0° |
| H1 | C1 | C6 | C5 | 178.5° | 180.0° |
| H1 | C1 | C6 | H6 | 1.5° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 1.2° | 0.6° |
| C2 | C3 | C4 | C7 | 179.1° | 180.0° |
| H2 | C2 | C3 | C4 | 179.6° | 179.7° |
| H2 | C2 | C3 | H3 | 0.3° | 0.0° |
| C3 | C4 | C5 | C7 | 177.8° | 179.4° |
| C3 | C4 | C5 | C6 | 0.8° | 0.6° |
| C3 | C4 | C5 | H5 | 179.2° | 180.0° |
| C3 | C4 | C7 | O8 | 92.9° | 90.6° |
| C3 | C4 | C7 | H7 | 147.1° | 29.4° |
| C3 | C4 | C7 | H7A | 27.0° | 149.4° |
| H3 | C3 | C4 | C5 | 178.8° | 179.7° |
| H3 | C3 | C4 | C7 | 1.0° | 0.3° |
| C4 | C5 | C6 | H5 | 180.0° | 179.4° |
| C4 | C5 | C6 | H6 | 179.4° | 179.7° |
| C5 | C4 | C7 | O8 | 89.3° | 90.0° |
| C5 | C4 | C7 | H7 | 30.7° | 150.0° |
| C5 | C4 | C7 | H7A | 150.7° | 30.0° |
| C7 | C4 | C5 | C6 | 178.6° | 180.0° |
| C7 | C4 | C5 | H5 | 1.4° | 0.6° |
| C4 | C7 | O8 | H7 | 120.0° | 120.0° |
| C4 | C7 | O8 | H7A | 120.0° | 120.0° |
| C4 | C7 | H7 | H7A | 117.7° | 120.0° |
| C4 | C7 | O8 | C9 | 101.8° | 180.0° |
| H5 | C5 | C6 | H6 | 0.6° | 0.3° |
| O8 | C7 | H7 | H7A | 117.7° | 120.0° |
| C7 | O8 | C9 | N10 | 173.3° | 180.0° |
| C7 | O8 | C9 | O21 | 8.4° | 0.1° |
| H7 | C7 | O8 | C9 | 18.1° | 60.1° |
| H7A | C7 | O8 | C9 | 138.2° | 59.9° |
| O8 | C9 | N10 | O21 | 178.1° | 180.0° |
| O8 | C9 | N10 | C11 | 178.7° | 180.0° |
| O8 | C9 | N10 | HN10 | 1.3° | 0.0° |
| C9 | N10 | C11 | HN10 | 180.0° | 179.9° |
| C9 | N10 | C11 | P12 | 152.7° | 95.0° |
| C9 | N10 | C11 | H11 | 32.6° | 145.0° |
| C9 | N10 | C11 | H11A | 87.4° | 25.0° |
| O21 | C9 | N10 | C11 | 3.1° | 0.0° |
| O21 | C9 | N10 | HN10 | 176.8° | 179.9° |
| N10 | C11 | P12 | H11 | 120.0° | 120.0° |
| N10 | C11 | P12 | H11A | 120.0° | 119.9° |
| N10 | C11 | H11 | H11A | 118.6° | 119.9° |
| N10 | C11 | P12 | N13 | 175.2° | 180.0° |
| N10 | C11 | P12 | O22 | 65.0° | 60.0° |
| N10 | C11 | P12 | O23 | 59.8° | 60.0° |
| HN10 | N10 | C11 | P12 | 27.3° | 85.1° |
| HN10 | N10 | C11 | H11 | 147.3° | 34.9° |
| HN10 | N10 | C11 | H11A | 92.7° | 154.9° |
| P12 | C11 | H11 | H11A | 118.7° | 120.0° |
| C11 | P12 | N13 | O22 | 116.7° | 120.0° |
| C11 | P12 | N13 | O23 | 117.5° | 120.1° |
| C11 | P12 | O22 | O23 | 123.6° | 120.0° |
| C11 | P12 | N13 | C14 | 133.1° | 175.2° |
| C11 | P12 | N13 | HN13 | 107.0° | 60.9° |
| C11 | P12 | O23 | HO23 | 122.2° | 60.0° |
| H11 | C11 | P12 | N13 | 64.8° | 60.0° |
| H11 | C11 | P12 | O22 | 55.0° | 60.0° |
| H11 | C11 | P12 | O23 | 179.8° | 180.0° |
| H11A | C11 | P12 | N13 | 55.2° | 60.0° |
| H11A | C11 | P12 | O22 | 175.0° | 180.0° |
| H11A | C11 | P12 | O23 | 60.2° | 60.0° |
| N13 | P12 | O22 | O23 | 123.1° | 120.0° |
| P12 | N13 | C14 | HN13 | 120.0° | 123.9° |
| P12 | N13 | C14 | C20 | 161.1° | 95.1° |
| P12 | N13 | C14 | C15 | 79.7° | 144.9° |
| P12 | N13 | C14 | H14 | 38.8° | 24.9° |
| N13 | P12 | O23 | HO23 | 125.7° | 60.0° |
| O22 | P12 | N13 | C14 | 110.2° | 64.8° |
| O22 | P12 | N13 | HN13 | 9.7° | 59.1° |
| O22 | P12 | O23 | HO23 | 0.0° | 180.0° |
| O23 | P12 | N13 | C14 | 15.6° | 55.1° |
| O23 | P12 | N13 | HN13 | 135.5° | 179.0° |
| N13 | C14 | C20 | C15 | 122.4° | 120.0° |
| N13 | C14 | C20 | H14 | 119.1° | 120.0° |
| N13 | C14 | C15 | H14 | 119.1° | 120.0° |
| N13 | C14 | C15 | O24 | 145.0° | 13.9° |
| N13 | C14 | C15 | N16 | 37.7° | 166.1° |
| N13 | C14 | C20 | C21 | 176.2° | 174.2° |
| N13 | C14 | C20 | H20 | 56.2° | 54.3° |
| N13 | C14 | C20 | H20A | 63.7° | 65.7° |
| HN13 | N13 | C14 | C20 | 41.2° | 28.9° |
| HN13 | N13 | C14 | C15 | 160.3° | 91.1° |
| HN13 | N13 | C14 | H14 | 81.2° | 148.9° |
| C20 | C14 | C15 | H14 | 122.3° | 120.1° |
| C20 | C14 | C15 | O24 | 96.4° | 106.1° |
| C20 | C14 | C15 | N16 | 80.9° | 74.0° |
| C14 | C20 | C21 | H20 | 120.0° | 120.0° |
| C14 | C20 | C21 | H20A | 120.0° | 120.0° |
| C14 | C20 | H20 | H20A | 118.0° | 120.1° |
| C14 | C20 | C21 | C22 | 164.8° | 66.9° |
| C14 | C20 | C21 | C23 | 69.2° | 173.1° |
| C14 | C20 | C21 | H21 | 47.7° | 53.1° |
| C14 | C15 | O24 | N16 | 177.1° | 179.9° |
| C14 | C15 | N16 | C17 | 175.6° | 175.1° |
| C14 | C15 | N16 | HN16 | 4.4° | 5.0° |
| C15 | C14 | C20 | C21 | 61.4° | 65.8° |
| C15 | C14 | C20 | H20 | 178.6° | 174.3° |
| C15 | C14 | C20 | H20A | 58.6° | 54.2° |
| H14 | C14 | C15 | O24 | 25.9° | 133.8° |
| H14 | C14 | C15 | N16 | 156.8° | 46.1° |
| H14 | C14 | C20 | C21 | 57.1° | 54.3° |
| H14 | C14 | C20 | H20 | 62.9° | 65.7° |
| H14 | C14 | C20 | H20A | 177.1° | 174.3° |
| O24 | C15 | N16 | C17 | 1.7° | 4.9° |
| O24 | C15 | N16 | HN16 | 178.3° | 175.1° |
| C15 | N16 | C17 | HN16 | 180.0° | 180.0° |
| C15 | N16 | C17 | C25 | 115.6° | 85.1° |
| C15 | N16 | C17 | C18 | 123.6° | 155.0° |
| C15 | N16 | C17 | H17 | 5.4° | 35.0° |
| N16 | C17 | C25 | C18 | 122.7° | 120.0° |
| N16 | C17 | C25 | H17 | 119.0° | 120.0° |
| N16 | C17 | C18 | H17 | 118.9° | 120.0° |
| N16 | C17 | C18 | O32 | 160.2° | 0.0° |
| N16 | C17 | C18 | O19 | 21.3° | 180.0° |
| N16 | C17 | C25 | H25 | 180.0° | 180.0° |
| N16 | C17 | C25 | H25A | 60.0° | 60.0° |
| N16 | C17 | C25 | H25B | 60.0° | 60.0° |
| HN16 | N16 | C17 | C25 | 64.4° | 95.0° |
| HN16 | N16 | C17 | C18 | 56.4° | 25.0° |
| HN16 | N16 | C17 | H17 | 174.6° | 145.0° |
| C25 | C17 | C18 | H17 | 120.9° | 120.0° |
| C25 | C17 | C18 | O32 | 79.6° | 120.0° |
| C25 | C17 | C18 | O19 | 99.0° | 60.0° |
| C17 | C25 | H25 | H25A | 120.0° | 120.0° |
| C17 | C25 | H25 | H25B | 120.0° | 120.0° |
| C17 | C25 | H25A | H25B | 120.0° | 120.0° |
| C17 | C18 | O32 | O19 | 178.4° | 180.0° |
| C17 | C18 | O19 | HO19 | 178.4° | 180.0° |
| C18 | C17 | C25 | H25 | 57.3° | 60.0° |
| C18 | C17 | C25 | H25A | 177.3° | 180.0° |
| C18 | C17 | C25 | H25B | 62.7° | 60.0° |
| H17 | C17 | C18 | O32 | 41.3° | 120.0° |
| H17 | C17 | C18 | O19 | 140.1° | 60.0° |
| H17 | C17 | C25 | H25 | 61.0° | 60.0° |
| H17 | C17 | C25 | H25A | 59.0° | 60.0° |
| H17 | C17 | C25 | H25B | 179.0° | NaN° |
| O32 | C18 | O19 | HO19 | 0.0° | 0.0° |
| C21 | C20 | H20 | H20A | 118.0° | 120.0° |
| C20 | C21 | C22 | C23 | 126.0° | 120.0° |
| C20 | C21 | C22 | H21 | 117.2° | 120.0° |
| C20 | C21 | C23 | H21 | 117.1° | 120.0° |
| C20 | C21 | C22 | H22 | 180.0° | 175.8° |
| C20 | C21 | C22 | H22A | 60.0° | 55.8° |
| C20 | C21 | C22 | H22B | 60.0° | 64.1° |
| C20 | C21 | C23 | H23 | 180.0° | 60.0° |
| C20 | C21 | C23 | H23A | 60.0° | 180.0° |
| C20 | C21 | C23 | H23B | 60.0° | 60.0° |
| H20 | C20 | C21 | C22 | 75.2° | 53.1° |
| H20 | C20 | C21 | C23 | 50.8° | 66.9° |
| H20 | C20 | C21 | H21 | 167.7° | 173.1° |
| H20A | C20 | C21 | C22 | 44.8° | 173.1° |
| H20A | C20 | C21 | C23 | 170.8° | 53.1° |
| H20A | C20 | C21 | H21 | 72.3° | 66.9° |
| C22 | C21 | C23 | H21 | 117.1° | 120.0° |
| C21 | C22 | H22 | H22A | 120.0° | 120.0° |
| C21 | C22 | H22 | H22B | 120.0° | 120.0° |
| C21 | C22 | H22A | H22B | 120.0° | 119.9° |
| C22 | C21 | C23 | H23 | 54.2° | 180.0° |
| C22 | C21 | C23 | H23A | 174.2° | 60.0° |
| C22 | C21 | C23 | H23B | 65.8° | 60.0° |
| C23 | C21 | C22 | H22 | 54.0° | 64.2° |
| C23 | C21 | C22 | H22A | 65.9° | 175.8° |
| C23 | C21 | C22 | H22B | 174.1° | 55.9° |
| C21 | C23 | H23 | H23A | 120.0° | 120.0° |
| C21 | C23 | H23 | H23B | 120.0° | 120.0° |
| C21 | C23 | H23A | H23B | 120.0° | 120.0° |
| H21 | C21 | C22 | H22 | 62.8° | 55.8° |
| H21 | C21 | C22 | H22A | 177.2° | 64.2° |
| H21 | C21 | C22 | H22B | 57.2° | 175.8° |
| H21 | C21 | C23 | H23 | 62.9° | 60.0° |
| H21 | C21 | C23 | H23A | 57.1° | 60.0° |
| H21 | C21 | C23 | H23B | 177.1° | 180.0° |
| H22 | C22 | H22A | H22B | 120.0° | 120.1° |
| H23 | C23 | H23A | H23B | 120.0° | 119.9° |
| H25 | C25 | H25A | H25B | 120.0° | 120.0° |
