PRD_000590
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C11 | sing | 1.53Å | 1.56Å | |
| C10 | C15 | sing | 1.53Å | 1.56Å | |
| C11 | C12 | sing | 1.53Å | 1.55Å | |
| C11 | C18 | sing | 1.53Å | 1.55Å | |
| CL21 | C29 | sing | 1.74Å | 1.76Å | |
| C15 | C14 | sing | 1.51Å | 1.52Å | |
| C14 | O32 | doub | 1.21Å | 1.23Å | |
| C14 | N1 | sing | 1.35Å | 1.36Å | |
| N1 | C4 | sing | 1.47Å | 1.47Å | |
| N1 | C1 | sing | 1.47Å | 1.45Å | |
| C4 | C3 | sing | 1.55Å | 1.54Å | |
| C3 | C2 | sing | 1.55Å | 1.54Å | |
| C2 | C1 | sing | 1.54Å | 1.54Å | |
| C1 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | N23 | sing | 1.35Å | 1.36Å | |
| C7 | O22 | doub | 1.21Å | 1.23Å | |
| N23 | C24 | sing | 1.47Å | 1.47Å | |
| C24 | C25 | sing | 1.51Å | 1.54Å | |
| C25 | C30 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C30 | C29 | sing | 1.38Å | 1.40Å | Aromatic |
| C29 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| N23 | HN23 | sing | 0.97Å | 1.00Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C10 | C15 | 113.6° | 109.4° |
| C10 | C11 | C12 | 112.7° | 109.5° |
| C10 | C11 | C18 | 112.4° | 109.4° |
| C11 | C10 | H10 | 108.1° | 109.5° |
| C11 | C10 | H10A | 108.1° | 109.5° |
| C10 | C11 | H11 | 105.5° | 109.5° |
| C10 | C15 | C14 | 110.3° | 109.5° |
| C15 | C10 | H10 | 108.1° | 109.5° |
| C15 | C10 | H10A | 108.1° | 109.5° |
| C10 | C15 | H15 | 109.2° | 109.5° |
| C10 | C15 | H15A | 109.2° | 109.5° |
| C12 | C11 | C18 | 110.7° | 109.5° |
| C12 | C11 | H11 | 107.4° | 109.5° |
| C11 | C12 | H12 | 109.5° | 109.5° |
| C11 | C12 | H12A | 109.5° | 109.4° |
| C11 | C12 | H12B | 109.5° | 109.5° |
| C18 | C11 | H11 | 107.8° | 109.5° |
| C11 | C18 | H18 | 109.5° | 109.5° |
| C11 | C18 | H18A | 109.5° | 109.5° |
| C11 | C18 | H18B | 109.5° | 109.4° |
| CL21 | C29 | C30 | 121.7° | 120.0° |
| CL21 | C29 | C28 | 119.0° | 120.0° |
| C15 | C14 | O32 | 114.8° | 120.0° |
| C15 | C14 | N1 | 124.8° | 120.0° |
| C14 | C15 | H15 | 109.2° | 109.5° |
| C14 | C15 | H15A | 109.2° | 109.5° |
| O32 | C14 | N1 | 120.4° | 120.0° |
| C14 | N1 | C4 | 121.7° | 125.6° |
| C14 | N1 | C1 | 121.6° | 125.7° |
| C4 | N1 | C1 | 116.6° | 108.7° |
| N1 | C4 | C3 | 100.4° | 104.8° |
| N1 | C4 | H4 | 112.6° | 110.3° |
| N1 | C4 | H4A | 112.6° | 110.4° |
| N1 | C1 | C2 | 102.0° | 107.3° |
| N1 | C1 | C7 | 115.8° | 109.9° |
| N1 | C1 | H1 | 111.2° | 109.9° |
| C4 | C3 | C2 | 105.2° | 101.6° |
| C3 | C4 | H4 | 112.6° | 110.4° |
| C3 | C4 | H4A | 112.6° | 110.4° |
| C4 | C3 | H3 | 110.9° | 111.0° |
| C4 | C3 | H3A | 110.9° | 111.0° |
| C3 | C2 | C1 | 107.2° | 103.0° |
| C2 | C3 | H3 | 110.9° | 111.0° |
| C2 | C3 | H3A | 111.0° | 111.0° |
| C3 | C2 | H2 | 110.2° | 110.7° |
| C3 | C2 | H2A | 110.3° | 110.7° |
| C2 | C1 | C7 | 111.8° | 110.0° |
| C1 | C2 | H2 | 110.2° | 110.8° |
| C1 | C2 | H2A | 110.2° | 110.5° |
| C2 | C1 | H1 | 115.2° | 109.8° |
| C1 | C7 | N23 | 119.8° | 120.0° |
| C1 | C7 | O22 | 120.8° | 120.0° |
| C7 | C1 | H1 | 101.4° | 110.0° |
| N23 | C7 | O22 | 119.5° | 120.0° |
| C7 | N23 | C24 | 118.4° | 120.0° |
| C7 | N23 | HN23 | 120.8° | 120.0° |
| N23 | C24 | C25 | 110.6° | 109.5° |
| C24 | N23 | HN23 | 120.8° | 119.9° |
| N23 | C24 | H24 | 109.1° | 109.4° |
| N23 | C24 | H24A | 109.1° | 109.4° |
| C24 | C25 | C30 | 122.6° | 120.0° |
| C24 | C25 | C26 | 118.1° | 120.0° |
| C25 | C24 | H24 | 109.1° | 109.5° |
| C25 | C24 | H24A | 109.1° | 109.5° |
| C30 | C25 | C26 | 119.3° | 120.0° |
| C25 | C30 | C29 | 120.6° | 120.0° |
| C25 | C30 | H30 | 119.7° | 120.0° |
| C25 | C26 | C27 | 120.5° | 120.1° |
| C25 | C26 | H26 | 119.8° | 120.0° |
| C30 | C29 | C28 | 119.3° | 119.9° |
| C29 | C30 | H30 | 119.7° | 120.0° |
| C29 | C28 | C27 | 120.6° | 120.0° |
| C29 | C28 | H28 | 119.8° | 119.9° |
| C28 | C27 | C26 | 119.8° | 119.9° |
| C27 | C28 | H28 | 119.7° | 120.0° |
| C28 | C27 | H27 | 120.1° | 120.0° |
| C26 | C27 | H27 | 120.1° | 120.0° |
| C27 | C26 | H26 | 119.7° | 119.9° |
| H10 | C10 | H10A | 110.8° | 109.5° |
| H12 | C12 | H12A | 109.5° | 109.5° |
| H12 | C12 | H12B | 109.5° | 109.5° |
| H12A | C12 | H12B | 109.4° | 109.5° |
| H18 | C18 | H18A | 109.4° | 109.5° |
| H18 | C18 | H18B | 109.5° | 109.4° |
| H18A | C18 | H18B | 109.5° | 109.5° |
| H15 | C15 | H15A | 109.7° | 109.5° |
| H4 | C4 | H4A | 106.2° | 110.4° |
| H3 | C3 | H3A | 108.0° | 110.9° |
| H2 | C2 | H2A | 108.7° | 110.7° |
| H24 | C24 | H24A | 109.8° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C10 | C15 | H10 | 120.0° | 120.0° |
| C11 | C10 | C15 | H10A | 120.0° | 120.0° |
| C10 | C11 | C12 | C18 | 126.8° | 120.0° |
| C10 | C11 | C12 | H11 | 115.8° | 120.0° |
| C10 | C11 | C18 | H11 | 115.8° | 120.0° |
| C11 | C10 | C15 | C14 | 65.0° | 180.0° |
| C11 | C10 | H10 | H10A | 118.3° | 120.0° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C10 | C11 | C12 | H12A | 60.0° | 60.0° |
| C10 | C11 | C12 | H12B | 60.0° | 59.9° |
| C10 | C11 | C18 | H18 | 180.0° | 60.0° |
| C10 | C11 | C18 | H18A | 60.0° | 180.0° |
| C10 | C11 | C18 | H18B | 60.0° | 60.0° |
| C11 | C10 | C15 | H15 | 55.0° | 60.0° |
| C11 | C10 | C15 | H15A | 175.0° | 60.0° |
| C15 | C10 | C11 | C12 | 73.7° | 65.0° |
| C15 | C10 | C11 | C18 | 160.5° | 175.0° |
| C10 | C15 | C14 | H15 | 120.0° | 120.0° |
| C10 | C15 | C14 | H15A | 120.0° | 120.0° |
| C10 | C15 | C14 | O32 | 88.9° | 0.0° |
| C10 | C15 | C14 | N1 | 91.7° | 180.0° |
| C15 | C10 | H10 | H10A | 118.3° | 120.0° |
| C15 | C10 | C11 | H11 | 43.3° | 55.0° |
| C10 | C15 | H15 | H15A | 119.7° | 120.0° |
| C12 | C11 | C18 | H11 | 117.2° | 120.0° |
| C12 | C11 | C10 | H10 | 46.3° | 175.0° |
| C12 | C11 | C10 | H10A | 166.3° | 55.0° |
| C11 | C12 | H12 | H12A | 120.0° | 120.0° |
| C11 | C12 | H12 | H12B | 120.0° | 120.0° |
| C11 | C12 | H12A | H12B | 120.0° | 119.9° |
| C12 | C11 | C18 | H18 | 53.0° | 180.0° |
| C12 | C11 | C18 | H18A | 173.0° | 60.0° |
| C12 | C11 | C18 | H18B | 67.0° | 60.0° |
| C18 | C11 | C10 | H10 | 79.5° | 55.0° |
| C18 | C11 | C10 | H10A | 40.5° | 65.0° |
| C18 | C11 | C12 | H12 | 53.2° | 60.0° |
| C18 | C11 | C12 | H12A | 66.8° | 180.0° |
| C18 | C11 | C12 | H12B | 173.2° | 60.0° |
| C11 | C18 | H18 | H18A | 120.0° | 120.0° |
| C11 | C18 | H18 | H18B | 120.0° | 119.9° |
| C11 | C18 | H18A | H18B | 120.0° | 120.0° |
| CL21 | C29 | C30 | C25 | 180.0° | 180.0° |
| CL21 | C29 | C30 | C28 | 180.0° | 179.9° |
| CL21 | C29 | C28 | C27 | 180.0° | 180.0° |
| CL21 | C29 | C30 | H30 | 0.0° | 0.1° |
| CL21 | C29 | C28 | H28 | 0.0° | 0.1° |
| C15 | C14 | O32 | N1 | 179.5° | 180.0° |
| C15 | C14 | N1 | C4 | 4.1° | 0.0° |
| C15 | C14 | N1 | C1 | 173.4° | 179.7° |
| C14 | C15 | C10 | H10 | 175.0° | 60.0° |
| C14 | C15 | C10 | H10A | 55.0° | 60.0° |
| C14 | C15 | H15 | H15A | 119.6° | 120.0° |
| O32 | C14 | N1 | C4 | 175.3° | 179.9° |
| O32 | C14 | N1 | C1 | 7.2° | 0.2° |
| O32 | C14 | C15 | H15 | 151.1° | 120.0° |
| O32 | C14 | C15 | H15A | 31.1° | 119.9° |
| C14 | N1 | C4 | C1 | 177.6° | 179.7° |
| C14 | N1 | C4 | C3 | 157.9° | 155.9° |
| C14 | N1 | C1 | C2 | 173.0° | 178.8° |
| C14 | N1 | C1 | C7 | 51.3° | 61.6° |
| N1 | C14 | C15 | H15 | 28.3° | 60.0° |
| N1 | C14 | C15 | H15A | 148.3° | 60.0° |
| C14 | N1 | C4 | H4 | 82.1° | 37.1° |
| C14 | N1 | C4 | H4A | 37.9° | 85.3° |
| C14 | N1 | C1 | H1 | 63.7° | 59.5° |
| N1 | C4 | C3 | H4 | 120.0° | 118.8° |
| N1 | C4 | C3 | H4A | 120.0° | 118.8° |
| N1 | C4 | C3 | C2 | 28.5° | 37.0° |
| C4 | N1 | C1 | C2 | 9.4° | 1.4° |
| C4 | N1 | C1 | C7 | 131.1° | 118.1° |
| N1 | C4 | H4 | H4A | 123.7° | 122.3° |
| N1 | C4 | C3 | H3 | 148.5° | 81.1° |
| N1 | C4 | C3 | H3A | 91.5° | 155.1° |
| C4 | N1 | C1 | H1 | 113.9° | 120.8° |
| C1 | N1 | C4 | C3 | 24.5° | 24.4° |
| N1 | C1 | C2 | C3 | 10.3° | 21.9° |
| N1 | C1 | C2 | C7 | 124.4° | 119.5° |
| N1 | C1 | C2 | H1 | 120.6° | 119.4° |
| N1 | C1 | C7 | H1 | 120.4° | 121.1° |
| N1 | C1 | C7 | N23 | 149.2° | 179.9° |
| N1 | C1 | C7 | O22 | 31.0° | 0.0° |
| C1 | N1 | C4 | H4 | 95.5° | 143.2° |
| C1 | N1 | C4 | H4A | 144.5° | 94.5° |
| N1 | C1 | C2 | H2 | 109.7° | 140.3° |
| N1 | C1 | C2 | H2A | 130.3° | 96.5° |
| C4 | C3 | C2 | H3 | 120.0° | 118.1° |
| C4 | C3 | C2 | H3A | 120.0° | 118.0° |
| C4 | C3 | C2 | C1 | 25.0° | 35.3° |
| C3 | C4 | H4 | H4A | 123.6° | 122.3° |
| C4 | C3 | H3 | H3A | 121.7° | 123.9° |
| C4 | C3 | C2 | H2 | 95.0° | 153.9° |
| C4 | C3 | C2 | H2A | 145.0° | 82.9° |
| C3 | C2 | C1 | H2 | 120.0° | 118.5° |
| C3 | C2 | C1 | H2A | 120.0° | 118.3° |
| C3 | C2 | C1 | C7 | 114.0° | 141.3° |
| C2 | C3 | C4 | H4 | 91.5° | 155.8° |
| C2 | C3 | C4 | H4A | 148.5° | 81.8° |
| C2 | C3 | H3 | H3A | 121.8° | 123.9° |
| C3 | C2 | H2 | H2A | 121.0° | 123.2° |
| C3 | C2 | C1 | H1 | 130.9° | 97.5° |
| C2 | C1 | C7 | H1 | 123.3° | 121.1° |
| C2 | C1 | C7 | N23 | 94.5° | 62.2° |
| C2 | C1 | C7 | O22 | 85.3° | 117.9° |
| C1 | C2 | C3 | H3 | 145.0° | 82.8° |
| C1 | C2 | C3 | H3A | 95.0° | 153.4° |
| C1 | C2 | H2 | H2A | 120.9° | 123.0° |
| C1 | C7 | N23 | O22 | 179.8° | 179.9° |
| C1 | C7 | N23 | C24 | 175.5° | 180.0° |
| C7 | C1 | C2 | H2 | 126.0° | 100.2° |
| C7 | C1 | C2 | H2A | 6.0° | 23.0° |
| C1 | C7 | N23 | HN23 | 4.5° | 0.1° |
| C7 | N23 | C24 | HN23 | 180.0° | 179.9° |
| C7 | N23 | C24 | C25 | 99.7° | 180.0° |
| N23 | C7 | C1 | H1 | 28.8° | 58.9° |
| C7 | N23 | C24 | H24 | 140.2° | 60.0° |
| C7 | N23 | C24 | H24A | 20.2° | 60.0° |
| O22 | C7 | N23 | C24 | 4.7° | 0.1° |
| O22 | C7 | C1 | H1 | 151.4° | 121.0° |
| O22 | C7 | N23 | HN23 | 175.3° | 180.0° |
| N23 | C24 | C25 | H24 | 120.0° | 120.0° |
| N23 | C24 | C25 | H24A | 120.0° | 120.0° |
| N23 | C24 | C25 | C30 | 73.0° | 90.0° |
| N23 | C24 | C25 | C26 | 106.9° | 90.3° |
| N23 | C24 | H24 | H24A | 119.6° | 119.9° |
| C24 | C25 | C30 | C26 | 180.0° | 179.7° |
| C24 | C25 | C30 | C29 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 180.0° | 179.8° |
| C25 | C24 | N23 | HN23 | 80.3° | 0.0° |
| C25 | C24 | H24 | H24A | 119.6° | 120.1° |
| C24 | C25 | C30 | H30 | 0.0° | 0.1° |
| C24 | C25 | C26 | H26 | 0.0° | 0.0° |
| C25 | C30 | C29 | H30 | 180.0° | 179.9° |
| C25 | C30 | C29 | C28 | 0.0° | 0.1° |
| C30 | C25 | C26 | C27 | 0.0° | 0.5° |
| C30 | C25 | C24 | H24 | 47.0° | 29.9° |
| C30 | C25 | C24 | H24A | 167.0° | 150.0° |
| C30 | C25 | C26 | H26 | 180.0° | 179.7° |
| C26 | C25 | C30 | C29 | 0.0° | 0.3° |
| C25 | C26 | C27 | C28 | 0.0° | 0.5° |
| C25 | C26 | C27 | H26 | 180.0° | 179.8° |
| C26 | C25 | C24 | H24 | 133.1° | 149.8° |
| C26 | C25 | C24 | H24A | 13.1° | 29.7° |
| C26 | C25 | C30 | H30 | 180.0° | 179.8° |
| C25 | C26 | C27 | H27 | 180.0° | 179.7° |
| C30 | C29 | C28 | C27 | 0.1° | 0.1° |
| C30 | C29 | C28 | H28 | 180.0° | 180.0° |
| C29 | C28 | C27 | H28 | 180.0° | 179.9° |
| C29 | C28 | C27 | C26 | 0.1° | 0.3° |
| C28 | C29 | C30 | H30 | 180.0° | 180.0° |
| C29 | C28 | C27 | H27 | 179.9° | 180.0° |
| C28 | C27 | C26 | H27 | 180.0° | 179.7° |
| C28 | C27 | C26 | H26 | 180.0° | 179.7° |
| C26 | C27 | C28 | H28 | 180.0° | 179.8° |
| H10 | C10 | C11 | H11 | 163.3° | 65.0° |
| H10 | C10 | C15 | H15 | 65.0° | 180.0° |
| H10 | C10 | C15 | H15A | 55.0° | 60.0° |
| H10A | C10 | C11 | H11 | 76.8° | 175.0° |
| H10A | C10 | C15 | H15 | 175.0° | 60.0° |
| H10A | C10 | C15 | H15A | 65.0° | 180.0° |
| H11 | C11 | C12 | H12 | 64.2° | 60.0° |
| H11 | C11 | C12 | H12A | 175.8° | 60.0° |
| H11 | C11 | C12 | H12B | 55.8° | 180.0° |
| H11 | C11 | C18 | H18 | 64.1° | 60.0° |
| H11 | C11 | C18 | H18A | 55.8° | 60.0° |
| H11 | C11 | C18 | H18B | 175.8° | 180.0° |
| H12 | C12 | H12A | H12B | 120.0° | 120.1° |
| H18 | C18 | H18A | H18B | 120.0° | 120.0° |
| H4 | C4 | C3 | H3 | 28.5° | 37.7° |
| H4 | C4 | C3 | H3A | 148.4° | 86.1° |
| H4A | C4 | C3 | H3 | 91.5° | 160.1° |
| H4A | C4 | C3 | H3A | 28.5° | 36.3° |
| H3 | C3 | C2 | H2 | 25.0° | 35.8° |
| H3 | C3 | C2 | H2A | 95.1° | 159.1° |
| H3A | C3 | C2 | H2 | 145.0° | 88.1° |
| H3A | C3 | C2 | H2A | 25.0° | 35.2° |
| H2 | C2 | C1 | H1 | 10.9° | 21.0° |
| H2A | C2 | C1 | H1 | 109.0° | 144.2° |
| HN23 | N23 | C24 | H24 | 39.8° | 120.0° |
| HN23 | N23 | C24 | H24A | 159.8° | 120.1° |
| H28 | C28 | C27 | H27 | 0.0° | 0.1° |
| H27 | C27 | C26 | H26 | 0.0° | 0.0° |
