PRD_000986
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | 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 |
| C4 | C7 | sing | 1.51Å | 1.51Å | |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | O8 | sing | 1.45Å | 1.43Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| O8 | C9 | sing | 1.35Å | 1.45Å | |
| C9 | O19 | doub | 1.22Å | 1.21Å | |
| C9 | N10 | sing | 1.35Å | 1.33Å | |
| N10 | C11 | sing | 1.47Å | 1.46Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| C11 | P12 | sing | 1.82Å | 1.81Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| O20 | P12 | doub | 1.48Å | 1.52Å | |
| O21 | P12 | sing | 1.61Å | 1.51Å | |
| P12 | N13 | sing | 1.68Å | 1.68Å | |
| N13 | C14 | sing | 1.47Å | 1.46Å | |
| N13 | HN13 | sing | 1.01Å | 1.00Å | |
| C15 | C14 | sing | 1.51Å | 1.51Å | |
| C14 | C18 | sing | 1.53Å | 1.53Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| N16 | C15 | sing | 1.35Å | 1.34Å | |
| O23 | C15 | doub | 1.21Å | 1.23Å | |
| C17 | N16 | sing | 1.46Å | 1.46Å | |
| N16 | HN16 | sing | 0.97Å | 1.00Å | |
| C27 | C17 | sing | 1.51Å | 1.51Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C18 | C20 | sing | 1.53Å | 1.54Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C22 | C20 | sing | 1.53Å | 1.52Å | |
| C20 | C24 | sing | 1.53Å | 1.53Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| O21 | HO21 | sing | 0.97Å | 0.95Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C22 | H22B | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C24 | H24B | sing | 1.09Å | 1.10Å | |
| O28 | C27 | doub | 1.21Å | 1.25Å | |
| O31 | C27 | sing | 1.34Å | 1.26Å | |
| O31 | HO31 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C1 | C2 | 119.9° | 120.0° |
| C6 | C1 | H1 | 120.1° | 120.0° |
| C1 | C6 | C5 | 120.4° | 120.0° |
| C1 | C6 | H6 | 119.8° | 120.0° |
| C2 | C1 | H1 | 120.1° | 120.0° |
| C1 | C2 | C3 | 119.7° | 120.0° |
| C1 | C2 | H2 | 120.2° | 120.0° |
| C3 | C2 | H2 | 120.1° | 120.0° |
| C2 | C3 | C4 | 120.3° | 120.0° |
| C2 | C3 | H3 | 119.8° | 120.0° |
| C4 | C3 | H3 | 119.8° | 120.0° |
| C3 | C4 | C5 | 120.1° | 120.0° |
| C3 | C4 | C7 | 119.6° | 120.0° |
| C5 | C4 | C7 | 120.3° | 120.0° |
| C4 | C5 | C6 | 119.6° | 120.0° |
| C4 | C5 | H5 | 120.1° | 120.0° |
| C4 | C7 | O8 | 109.3° | 109.5° |
| C4 | C7 | H7 | 109.6° | 109.5° |
| C4 | C7 | H7A | 109.6° | 109.5° |
| C6 | C5 | H5 | 120.2° | 120.0° |
| C5 | C6 | H6 | 119.8° | 120.0° |
| O8 | C7 | H7 | 109.5° | 109.4° |
| O8 | C7 | H7A | 109.5° | 109.5° |
| C7 | O8 | C9 | 118.1° | 117.0° |
| H7 | C7 | H7A | 109.4° | 109.4° |
| O8 | C9 | O19 | 117.0° | 120.0° |
| O8 | C9 | N10 | 120.7° | 120.0° |
| O19 | C9 | N10 | 122.3° | 120.0° |
| C9 | N10 | C11 | 125.4° | 120.0° |
| C9 | N10 | HN10 | 117.3° | 120.0° |
| C11 | N10 | HN10 | 117.3° | 120.0° |
| N10 | C11 | P12 | 111.3° | 109.5° |
| N10 | C11 | H11 | 108.9° | 109.4° |
| N10 | C11 | H11A | 108.9° | 109.5° |
| P12 | C11 | H11 | 108.9° | 109.5° |
| P12 | C11 | H11A | 108.9° | 109.5° |
| C11 | P12 | O20 | 111.1° | 109.5° |
| C11 | P12 | O21 | 108.7° | 109.5° |
| C11 | P12 | N13 | 102.9° | 109.5° |
| H11 | C11 | H11A | 110.1° | 109.5° |
| O20 | P12 | O21 | 114.8° | 109.5° |
| O20 | P12 | N13 | 107.6° | 109.5° |
| O21 | P12 | N13 | 111.0° | 109.5° |
| P12 | O21 | HO21 | 109.5° | 114.0° |
| P12 | N13 | C14 | 121.0° | 111.0° |
| P12 | N13 | HN13 | 105.8° | 111.0° |
| C14 | N13 | HN13 | 105.8° | 111.0° |
| N13 | C14 | C15 | 113.2° | 109.5° |
| N13 | C14 | C18 | 105.2° | 109.5° |
| N13 | C14 | H14 | 109.5° | 109.5° |
| C15 | C14 | C18 | 108.2° | 109.5° |
| C15 | C14 | H14 | 106.6° | 109.5° |
| C14 | C15 | N16 | 117.8° | 120.0° |
| C14 | C15 | O23 | 119.5° | 120.0° |
| C18 | C14 | H14 | 114.3° | 109.4° |
| C14 | C18 | C20 | 112.9° | 109.5° |
| C14 | C18 | H18 | 108.3° | 109.5° |
| C14 | C18 | H18A | 108.3° | 109.5° |
| N16 | C15 | O23 | 122.7° | 120.0° |
| C15 | N16 | C17 | 123.3° | 120.0° |
| C15 | N16 | HN16 | 118.4° | 120.1° |
| C17 | N16 | HN16 | 118.3° | 119.9° |
| N16 | C17 | C27 | 112.8° | 109.5° |
| N16 | C17 | H17 | 108.4° | 109.5° |
| N16 | C17 | H17A | 108.4° | 109.5° |
| C27 | C17 | H17 | 108.4° | 109.4° |
| C27 | C17 | H17A | 108.4° | 109.4° |
| C17 | C27 | O28 | 120.1° | 120.0° |
| C17 | C27 | O31 | 117.0° | 120.0° |
| H17 | C17 | H17A | 110.6° | 109.5° |
| C20 | C18 | H18 | 108.4° | 109.5° |
| C20 | C18 | H18A | 108.3° | 109.4° |
| C18 | C20 | C22 | 112.5° | 109.4° |
| C18 | C20 | C24 | 111.0° | 109.4° |
| C18 | C20 | H20 | 106.6° | 109.5° |
| H18 | C18 | H18A | 110.5° | 109.5° |
| C22 | C20 | C24 | 110.2° | 109.5° |
| C22 | C20 | H20 | 107.4° | 109.5° |
| C20 | C22 | H22 | 109.5° | 109.5° |
| C20 | C22 | H22A | 109.5° | 109.5° |
| C20 | C22 | H22B | 109.4° | 109.5° |
| C24 | C20 | H20 | 109.1° | 109.5° |
| C20 | C24 | H24 | 109.5° | 109.5° |
| C20 | C24 | H24A | 109.5° | 109.5° |
| C20 | C24 | H24B | 109.5° | 109.5° |
| H22 | C22 | H22A | 109.5° | 109.5° |
| H22 | C22 | H22B | 109.5° | 109.4° |
| H22A | C22 | H22B | 109.5° | 109.5° |
| H24 | C24 | H24A | 109.5° | 109.5° |
| H24 | C24 | H24B | 109.5° | 109.4° |
| H24A | C24 | H24B | 109.4° | 109.4° |
| O28 | C27 | O31 | 122.9° | 119.9° |
| C27 | O31 | HO31 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C1 | C2 | H1 | 180.0° | 179.9° |
| C6 | C1 | C2 | C3 | 0.3° | 0.0° |
| C6 | C1 | C2 | H2 | 179.7° | 180.0° |
| C1 | C6 | C5 | C4 | 0.5° | 0.2° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.5° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.3° |
| C1 | C2 | C3 | H3 | 179.8° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | H6 | 179.9° | 179.9° |
| H1 | C1 | C2 | C3 | 179.7° | 179.9° |
| H1 | C1 | C2 | H2 | 0.3° | 0.0° |
| H1 | C1 | C6 | C5 | 179.9° | 180.0° |
| H1 | C1 | C6 | H6 | 0.1° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 0.2° | 0.5° |
| C2 | C3 | C4 | C7 | 179.8° | 180.0° |
| H2 | C2 | C3 | C4 | 179.8° | 179.8° |
| H2 | C2 | C3 | H3 | 0.2° | 0.0° |
| C3 | C4 | C5 | C7 | 179.6° | 179.5° |
| C3 | C4 | C5 | C6 | 0.6° | 0.5° |
| C3 | C4 | C5 | H5 | 179.4° | 179.7° |
| C3 | C4 | C7 | O8 | 93.3° | 90.5° |
| C3 | C4 | C7 | H7 | 26.7° | 29.4° |
| C3 | C4 | C7 | H7A | 146.7° | 149.4° |
| H3 | C3 | C4 | C5 | 179.7° | 179.8° |
| H3 | C3 | C4 | C7 | 0.2° | 0.2° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | H6 | 179.5° | 179.8° |
| C5 | C4 | C7 | O8 | 87.1° | 90.0° |
| C5 | C4 | C7 | H7 | 152.9° | 150.1° |
| C5 | C4 | C7 | H7A | 32.9° | 30.1° |
| C7 | C4 | C5 | C6 | 179.8° | 180.0° |
| C7 | C4 | C5 | H5 | 0.2° | 0.2° |
| C4 | C7 | O8 | H7 | 120.0° | 120.0° |
| C4 | C7 | O8 | H7A | 120.0° | 120.1° |
| C4 | C7 | H7 | H7A | 120.1° | 120.0° |
| C4 | C7 | O8 | C9 | 128.7° | 180.0° |
| H5 | C5 | C6 | H6 | 0.5° | 0.0° |
| O8 | C7 | H7 | H7A | 120.1° | 120.0° |
| C7 | O8 | C9 | O19 | 34.9° | 0.1° |
| C7 | O8 | C9 | N10 | 145.4° | 180.0° |
| H7 | C7 | O8 | C9 | 8.6° | 60.1° |
| H7A | C7 | O8 | C9 | 111.3° | 59.9° |
| O8 | C9 | O19 | N10 | 179.7° | 180.0° |
| O8 | C9 | N10 | C11 | 180.0° | 180.0° |
| O8 | C9 | N10 | HN10 | 0.0° | 0.0° |
| O19 | C9 | N10 | C11 | 0.3° | 0.0° |
| O19 | C9 | N10 | HN10 | 179.6° | 180.0° |
| C9 | N10 | C11 | HN10 | 180.0° | 180.0° |
| C9 | N10 | C11 | P12 | 157.0° | 95.0° |
| C9 | N10 | C11 | H11 | 83.0° | 145.0° |
| C9 | N10 | C11 | H11A | 37.0° | 25.0° |
| N10 | C11 | P12 | H11 | 120.0° | 120.0° |
| N10 | C11 | P12 | H11A | 120.0° | 120.0° |
| N10 | C11 | H11 | H11A | 119.3° | 120.0° |
| N10 | C11 | P12 | O20 | 78.0° | 60.0° |
| N10 | C11 | P12 | O21 | 49.3° | 60.0° |
| N10 | C11 | P12 | N13 | 167.1° | 180.0° |
| HN10 | N10 | C11 | P12 | 23.0° | 85.0° |
| HN10 | N10 | C11 | H11 | 97.0° | 35.0° |
| HN10 | N10 | C11 | H11A | 143.0° | 155.0° |
| P12 | C11 | H11 | H11A | 119.3° | 120.0° |
| C11 | P12 | O20 | O21 | 123.9° | 120.0° |
| C11 | P12 | O20 | N13 | 111.9° | 120.0° |
| C11 | P12 | O21 | N13 | 112.5° | 120.0° |
| C11 | P12 | N13 | C14 | 132.7° | 175.2° |
| C11 | P12 | N13 | HN13 | 107.3° | 60.8° |
| C11 | P12 | O21 | HO21 | 125.1° | 64.9° |
| H11 | C11 | P12 | O20 | 162.0° | 180.0° |
| H11 | C11 | P12 | O21 | 70.7° | 60.0° |
| H11 | C11 | P12 | N13 | 47.1° | 60.0° |
| H11A | C11 | P12 | O20 | 42.0° | 60.0° |
| H11A | C11 | P12 | O21 | 169.3° | 180.0° |
| H11A | C11 | P12 | N13 | 72.9° | 60.0° |
| O20 | P12 | O21 | N13 | 122.3° | 120.0° |
| O20 | P12 | N13 | C14 | 15.3° | 55.2° |
| O20 | P12 | N13 | HN13 | 135.3° | 179.2° |
| O20 | P12 | O21 | HO21 | 0.0° | 175.1° |
| O21 | P12 | N13 | C14 | 111.1° | 64.8° |
| O21 | P12 | N13 | HN13 | 8.9° | 59.2° |
| P12 | N13 | C14 | HN13 | 120.0° | 124.0° |
| P12 | N13 | C14 | C15 | 79.2° | 144.9° |
| P12 | N13 | C14 | C18 | 162.8° | 95.1° |
| P12 | N13 | C14 | H14 | 39.5° | 24.9° |
| N13 | P12 | O21 | HO21 | 122.3° | 55.1° |
| N13 | C14 | C15 | C18 | 116.2° | 120.0° |
| N13 | C14 | C15 | H14 | 120.4° | 120.0° |
| N13 | C14 | C18 | H14 | 120.2° | 120.0° |
| N13 | C14 | C15 | N16 | 35.2° | 166.1° |
| N13 | C14 | C15 | O23 | 144.7° | 13.9° |
| N13 | C14 | C18 | C20 | 177.4° | 174.3° |
| N13 | C14 | C18 | H18 | 57.3° | 54.3° |
| N13 | C14 | C18 | H18A | 62.6° | 65.7° |
| HN13 | N13 | C14 | C15 | 160.8° | 91.2° |
| HN13 | N13 | C14 | C18 | 42.8° | 28.9° |
| HN13 | N13 | C14 | H14 | 80.5° | 148.8° |
| C15 | C14 | C18 | H14 | 118.6° | 120.0° |
| C14 | C15 | N16 | O23 | 179.9° | 180.0° |
| C14 | C15 | N16 | C17 | 178.4° | 175.1° |
| C14 | C15 | N16 | HN16 | 1.6° | 4.9° |
| C15 | C14 | C18 | C20 | 61.4° | 65.6° |
| C15 | C14 | C18 | H18 | 178.6° | 174.3° |
| C15 | C14 | C18 | H18A | 58.6° | 54.3° |
| C18 | C14 | C15 | N16 | 81.0° | 73.8° |
| C18 | C14 | C15 | O23 | 99.1° | 106.1° |
| C14 | C18 | C20 | H18 | 120.0° | 120.0° |
| C14 | C18 | C20 | H18A | 120.0° | 120.0° |
| C14 | C18 | H18 | H18A | 118.6° | 120.0° |
| C14 | C18 | C20 | C22 | 68.8° | 67.0° |
| C14 | C18 | C20 | C24 | 167.3° | 173.0° |
| C14 | C18 | C20 | H20 | 48.7° | 53.1° |
| H14 | C14 | C15 | N16 | 155.6° | 46.1° |
| H14 | C14 | C15 | O23 | 24.3° | 133.9° |
| H14 | C14 | C18 | C20 | 57.2° | 54.3° |
| H14 | C14 | C18 | H18 | 62.8° | 65.7° |
| H14 | C14 | C18 | H18A | 177.2° | 174.3° |
| C15 | N16 | C17 | HN16 | 180.0° | 179.9° |
| C15 | N16 | C17 | C27 | 134.0° | 180.0° |
| C15 | N16 | C17 | H17 | 14.0° | 60.0° |
| C15 | N16 | C17 | H17A | 106.0° | 60.0° |
| O23 | C15 | N16 | C17 | 1.7° | 5.0° |
| O23 | C15 | N16 | HN16 | 178.3° | 175.1° |
| N16 | C17 | C27 | H17 | 120.0° | 120.0° |
| N16 | C17 | C27 | H17A | 120.0° | 120.0° |
| N16 | C17 | H17 | H17A | 118.7° | 120.0° |
| N16 | C17 | C27 | O28 | 10.0° | 0.0° |
| N16 | C17 | C27 | O31 | 169.2° | 180.0° |
| HN16 | N16 | C17 | C27 | 46.0° | 0.0° |
| HN16 | N16 | C17 | H17 | 166.0° | 120.0° |
| HN16 | N16 | C17 | H17A | 74.0° | 120.0° |
| C27 | C17 | H17 | H17A | 118.6° | 120.0° |
| C17 | C27 | O28 | O31 | 179.2° | 180.0° |
| C17 | C27 | O31 | HO31 | 179.2° | 180.0° |
| H17 | C17 | C27 | O28 | 130.0° | 120.0° |
| H17 | C17 | C27 | O31 | 49.2° | 60.0° |
| H17A | C17 | C27 | O28 | 110.0° | 120.0° |
| H17A | C17 | C27 | O31 | 70.8° | 60.0° |
| C20 | C18 | H18 | H18A | 118.6° | 120.0° |
| C18 | C20 | C22 | C24 | 124.4° | 120.0° |
| C18 | C20 | C22 | H20 | 117.0° | 120.0° |
| C18 | C20 | C24 | H20 | 117.1° | 120.0° |
| C18 | C20 | C22 | H22 | 180.0° | 175.9° |
| C18 | C20 | C22 | H22A | 60.0° | 55.9° |
| C18 | C20 | C22 | H22B | 60.0° | 64.2° |
| C18 | C20 | C24 | H24 | 180.0° | 60.0° |
| C18 | C20 | C24 | H24A | 60.0° | 179.9° |
| C18 | C20 | C24 | H24B | 60.0° | 60.0° |
| H18 | C18 | C20 | C22 | 51.3° | 53.0° |
| H18 | C18 | C20 | C24 | 72.7° | 66.9° |
| H18 | C18 | C20 | H20 | 168.7° | 173.1° |
| H18A | C18 | C20 | C22 | 171.2° | 173.0° |
| H18A | C18 | C20 | C24 | 47.3° | 53.1° |
| H18A | C18 | C20 | H20 | 71.3° | 66.9° |
| C22 | C20 | C24 | H20 | 117.6° | 120.1° |
| C20 | C22 | H22 | H22A | 120.0° | 120.0° |
| C20 | C22 | H22 | H22B | 120.0° | 120.0° |
| C20 | C22 | H22A | H22B | 120.0° | 120.0° |
| C22 | C20 | C24 | H24 | 54.7° | 180.0° |
| C22 | C20 | C24 | H24A | 65.3° | 60.0° |
| C22 | C20 | C24 | H24B | 174.7° | 59.9° |
| C24 | C20 | C22 | H22 | 55.6° | 64.2° |
| C24 | C20 | C22 | H22A | 175.6° | 175.8° |
| C24 | C20 | C22 | H22B | 64.4° | 55.8° |
| C20 | C24 | H24 | H24A | 120.0° | 120.0° |
| C20 | C24 | H24 | H24B | 120.0° | 120.1° |
| C20 | C24 | H24A | H24B | 120.0° | 120.0° |
| H20 | C20 | C22 | H22 | 63.0° | 55.9° |
| H20 | C20 | C22 | H22A | 56.9° | 64.1° |
| H20 | C20 | C22 | H22B | 177.0° | 175.8° |
| H20 | C20 | C24 | H24 | 62.9° | 60.0° |
| H20 | C20 | C24 | H24A | 177.1° | 60.1° |
| H20 | C20 | C24 | H24B | 57.1° | 180.0° |
| H22 | C22 | H22A | H22B | 120.0° | 120.0° |
| H24 | C24 | H24A | H24B | 120.0° | 119.9° |
| O28 | C27 | O31 | HO31 | 0.0° | 0.1° |
