PRD_000980
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C4 | sing | 1.51Å | 1.51Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| O8 | C7 | sing | 1.45Å | 1.43Å | |
| C9 | O8 | sing | 1.35Å | 1.45Å | |
| N10 | C9 | sing | 1.35Å | 1.33Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| C11 | N10 | sing | 1.46Å | 1.45Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| P12 | C11 | sing | 1.82Å | 1.80Å | |
| P12 | O21 | doub | 1.48Å | 1.50Å | |
| P12 | O20 | sing | 1.61Å | 1.52Å | |
| N13 | P12 | sing | 1.68Å | 1.68Å | |
| N13 | HN13 | sing | 1.01Å | 1.00Å | |
| C14 | N13 | sing | 1.47Å | 1.46Å | |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | O23 | doub | 1.21Å | 1.23Å | |
| C15 | N16 | sing | 1.35Å | 1.33Å | |
| N16 | C17 | sing | 1.46Å | 1.46Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| O19 | C9 | doub | 1.22Å | 1.21Å | |
| O20 | HO20 | sing | 0.97Å | 0.95Å | |
| C22 | C14 | sing | 1.53Å | 1.53Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C27 | C22 | sing | 1.53Å | 1.53Å | |
| C27 | C29 | sing | 1.53Å | 1.53Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C28 | C27 | sing | 1.53Å | 1.53Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| C28 | H28B | sing | 1.09Å | 1.10Å | |
| C29 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H29A | sing | 1.09Å | 1.10Å | |
| C29 | H29B | sing | 1.09Å | 1.10Å | |
| N16 | H25 | sing | 0.97Å | 1.00Å | |
| C17 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H1 | 119.9° | 120.0° |
| C1 | C2 | H2 | 119.9° | 120.0° |
| C1 | C2 | C3 | 120.1° | 120.0° |
| C2 | C1 | C6 | 120.1° | 120.0° |
| H1 | C1 | C6 | 120.0° | 120.0° |
| H2 | C2 | C3 | 119.9° | 120.0° |
| C2 | C3 | H3 | 120.1° | 120.0° |
| C2 | C3 | C4 | 119.7° | 120.0° |
| H3 | C3 | C4 | 120.1° | 120.0° |
| C3 | C4 | C5 | 120.1° | 120.0° |
| C3 | C4 | C7 | 120.5° | 120.0° |
| C4 | C5 | C6 | 120.0° | 120.0° |
| C4 | C5 | H5 | 120.0° | 120.0° |
| C5 | C4 | C7 | 119.5° | 120.0° |
| C6 | C5 | H5 | 120.0° | 120.0° |
| C5 | C6 | C1 | 119.9° | 120.0° |
| C5 | C6 | H6 | 120.1° | 120.0° |
| C1 | C6 | H6 | 120.0° | 120.0° |
| C4 | C7 | H7 | 109.5° | 109.5° |
| C4 | C7 | H7A | 109.5° | 109.5° |
| C4 | C7 | O8 | 109.4° | 109.5° |
| H7 | C7 | H7A | 109.4° | 109.4° |
| H7 | C7 | O8 | 109.5° | 109.4° |
| H7A | C7 | O8 | 109.5° | 109.5° |
| C7 | O8 | C9 | 119.3° | 117.0° |
| O8 | C9 | N10 | 120.9° | 120.0° |
| O8 | C9 | O19 | 117.9° | 120.0° |
| C9 | N10 | HN10 | 117.9° | 120.0° |
| C9 | N10 | C11 | 124.3° | 120.0° |
| N10 | C9 | O19 | 121.2° | 120.0° |
| HN10 | N10 | C11 | 117.9° | 120.0° |
| N10 | C11 | H11 | 109.4° | 109.4° |
| N10 | C11 | H11A | 109.3° | 109.5° |
| N10 | C11 | P12 | 109.8° | 109.5° |
| H11 | C11 | H11A | 109.6° | 109.5° |
| H11 | C11 | P12 | 109.4° | 109.4° |
| H11A | C11 | P12 | 109.3° | 109.5° |
| C11 | P12 | O21 | 109.1° | 109.4° |
| C11 | P12 | O20 | 112.8° | 109.4° |
| C11 | P12 | N13 | 102.5° | 109.5° |
| O21 | P12 | O20 | 113.3° | 109.5° |
| O21 | P12 | N13 | 111.4° | 109.5° |
| O20 | P12 | N13 | 107.3° | 109.5° |
| P12 | O20 | HO20 | 109.5° | 114.0° |
| P12 | N13 | HN13 | 105.6° | 111.0° |
| P12 | N13 | C14 | 121.7° | 111.0° |
| HN13 | N13 | C14 | 105.6° | 111.1° |
| N13 | C14 | C15 | 111.9° | 109.5° |
| N13 | C14 | H14 | 110.1° | 109.5° |
| N13 | C14 | C22 | 105.5° | 109.4° |
| C15 | C14 | H14 | 107.5° | 109.5° |
| C14 | C15 | O23 | 119.4° | 120.0° |
| C14 | C15 | N16 | 117.7° | 120.1° |
| C15 | C14 | C22 | 108.1° | 109.5° |
| H14 | C14 | C22 | 113.7° | 109.4° |
| O23 | C15 | N16 | 122.9° | 120.0° |
| C15 | N16 | C17 | 123.9° | 120.0° |
| C15 | N16 | H25 | 118.0° | 119.9° |
| N16 | C17 | H17 | 109.5° | 109.5° |
| N16 | C17 | H17A | 109.5° | 109.5° |
| C17 | N16 | H25 | 118.0° | 120.1° |
| N16 | C17 | H26 | 109.5° | 109.4° |
| H17 | C17 | H17A | 109.5° | 109.5° |
| H17 | C17 | H26 | 109.4° | 109.5° |
| H17A | C17 | H26 | 109.5° | 109.4° |
| C14 | C22 | H22 | 108.5° | 109.4° |
| C14 | C22 | H22A | 108.5° | 109.5° |
| C14 | C22 | C27 | 112.5° | 109.5° |
| H22 | C22 | H22A | 110.4° | 109.4° |
| H22 | C22 | C27 | 108.5° | 109.5° |
| H22A | C22 | C27 | 108.5° | 109.5° |
| C22 | C27 | C29 | 112.4° | 109.5° |
| C22 | C27 | H27 | 106.9° | 109.4° |
| C22 | C27 | C28 | 110.5° | 109.4° |
| C29 | C27 | H27 | 107.4° | 109.5° |
| C29 | C27 | C28 | 110.1° | 109.5° |
| C27 | C29 | H29 | 109.5° | 109.5° |
| C27 | C29 | H29A | 109.5° | 109.5° |
| C27 | C29 | H29B | 109.5° | 109.5° |
| H27 | C27 | C28 | 109.4° | 109.5° |
| C27 | C28 | H28 | 109.5° | 109.5° |
| C27 | C28 | H28A | 109.5° | 109.5° |
| C27 | C28 | H28B | 109.5° | 109.5° |
| H28 | C28 | H28A | 109.4° | 109.5° |
| H28 | C28 | H28B | 109.5° | 109.5° |
| H28A | C28 | H28B | 109.5° | 109.4° |
| H29 | C29 | H29A | 109.5° | 109.4° |
| H29 | C29 | H29B | 109.5° | 109.5° |
| H29A | C29 | H29B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H1 | C6 | 180.0° | 179.9° |
| C1 | C2 | H2 | C3 | 180.0° | 180.0° |
| C1 | C2 | C3 | H3 | 179.7° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.3° |
| C2 | C1 | C6 | C5 | 0.2° | 0.0° |
| C2 | C1 | C6 | H6 | 179.8° | 180.0° |
| H1 | C1 | C2 | H2 | 0.1° | 0.0° |
| H1 | C1 | C2 | C3 | 179.8° | 180.0° |
| H1 | C1 | C6 | C5 | 179.8° | 180.0° |
| H1 | C1 | C6 | H6 | 0.2° | 0.0° |
| H2 | C2 | C3 | H3 | 0.3° | 0.1° |
| H2 | C2 | C3 | C4 | 179.7° | 179.7° |
| H2 | C2 | C1 | C6 | 179.8° | 180.0° |
| C2 | C3 | H3 | C4 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 0.5° | 0.6° |
| C3 | C2 | C1 | C6 | 0.2° | 0.0° |
| C2 | C3 | C4 | C7 | 179.9° | 180.0° |
| H3 | C3 | C4 | C5 | 179.5° | 179.6° |
| H3 | C3 | C4 | C7 | 0.1° | 0.3° |
| C3 | C4 | C5 | C7 | 179.4° | 179.4° |
| C3 | C4 | C5 | C6 | 0.5° | 0.6° |
| C3 | C4 | C5 | H5 | 179.5° | 180.0° |
| C3 | C4 | C7 | H7 | 152.4° | 29.4° |
| C3 | C4 | C7 | H7A | 32.4° | 149.4° |
| C3 | C4 | C7 | O8 | 87.6° | 90.6° |
| C4 | C5 | C6 | H5 | 180.0° | 179.4° |
| C4 | C5 | C6 | C1 | 0.4° | 0.3° |
| C4 | C5 | C6 | H6 | 179.6° | 179.7° |
| C5 | C4 | C7 | H7 | 27.1° | 150.0° |
| C5 | C4 | C7 | H7A | 147.0° | 30.0° |
| C5 | C4 | C7 | O8 | 93.0° | 90.0° |
| C5 | C6 | C1 | H6 | 180.0° | 180.0° |
| C6 | C5 | C4 | C7 | 179.9° | 180.0° |
| H5 | C5 | C6 | C1 | 179.6° | 179.7° |
| H5 | C5 | C6 | H6 | 0.4° | 0.3° |
| H5 | C5 | C4 | C7 | 0.1° | 0.6° |
| C4 | C7 | H7 | H7A | 120.0° | 120.0° |
| C4 | C7 | H7 | O8 | 120.0° | 120.0° |
| C4 | C7 | H7A | O8 | 120.0° | 120.0° |
| C4 | C7 | O8 | C9 | 132.7° | 180.0° |
| H7 | C7 | H7A | O8 | 120.0° | 119.9° |
| H7 | C7 | O8 | C9 | 12.7° | 60.0° |
| H7A | C7 | O8 | C9 | 107.3° | 59.9° |
| C7 | O8 | C9 | N10 | 140.0° | 180.0° |
| C7 | O8 | C9 | O19 | 40.7° | 0.1° |
| O8 | C9 | N10 | O19 | 179.3° | 179.9° |
| O8 | C9 | N10 | HN10 | 0.2° | 0.0° |
| O8 | C9 | N10 | C11 | 179.8° | 180.0° |
| C9 | N10 | HN10 | C11 | 180.0° | 180.0° |
| C9 | N10 | C11 | H11 | 90.2° | 145.0° |
| C9 | N10 | C11 | H11A | 29.8° | 25.0° |
| C9 | N10 | C11 | P12 | 149.8° | 95.0° |
| HN10 | N10 | C11 | H11 | 89.8° | 35.0° |
| HN10 | N10 | C11 | H11A | 150.2° | 155.0° |
| HN10 | N10 | C11 | P12 | 30.3° | 85.0° |
| HN10 | N10 | C9 | O19 | 179.5° | 180.0° |
| N10 | C11 | H11 | H11A | 119.8° | 120.1° |
| N10 | C11 | H11 | P12 | 120.3° | 120.0° |
| N10 | C11 | H11A | P12 | 120.3° | 120.0° |
| N10 | C11 | P12 | O21 | 46.7° | 60.0° |
| N10 | C11 | P12 | O20 | 80.0° | 60.0° |
| N10 | C11 | P12 | N13 | 164.9° | 180.0° |
| C11 | N10 | C9 | O19 | 0.5° | 0.0° |
| H11 | C11 | H11A | P12 | 119.9° | 120.0° |
| H11 | C11 | P12 | O21 | 73.3° | 60.0° |
| H11 | C11 | P12 | O20 | 159.9° | 180.0° |
| H11 | C11 | P12 | N13 | 44.9° | 60.0° |
| H11A | C11 | P12 | O21 | 166.7° | 179.9° |
| H11A | C11 | P12 | O20 | 39.9° | 60.1° |
| H11A | C11 | P12 | N13 | 75.1° | 60.0° |
| C11 | P12 | O21 | O20 | 126.5° | 120.0° |
| C11 | P12 | O21 | N13 | 112.4° | 120.0° |
| C11 | P12 | O20 | N13 | 112.1° | 120.0° |
| C11 | P12 | N13 | HN13 | 108.3° | 56.0° |
| C11 | P12 | N13 | C14 | 131.7° | 179.9° |
| C11 | P12 | O20 | HO20 | 124.5° | 60.0° |
| O21 | P12 | O20 | N13 | 123.4° | 120.0° |
| O21 | P12 | N13 | HN13 | 8.2° | 63.9° |
| O21 | P12 | N13 | C14 | 111.8° | 60.1° |
| O21 | P12 | O20 | HO20 | 0.0° | 179.9° |
| O20 | P12 | N13 | HN13 | 132.7° | 176.0° |
| O20 | P12 | N13 | C14 | 12.7° | 60.0° |
| P12 | N13 | HN13 | C14 | 130.1° | 124.0° |
| P12 | N13 | C14 | C15 | 78.5° | 95.0° |
| P12 | N13 | C14 | H14 | 41.0° | 25.1° |
| N13 | P12 | O20 | HO20 | 123.4° | 60.0° |
| P12 | N13 | C14 | C22 | 164.1° | 145.0° |
| HN13 | N13 | C14 | C15 | 161.4° | 141.0° |
| HN13 | N13 | C14 | H14 | 79.0° | 98.9° |
| HN13 | N13 | C14 | C22 | 44.1° | 21.0° |
| N13 | C14 | C15 | H14 | 121.0° | 120.1° |
| N13 | C14 | C15 | C22 | 115.8° | 120.0° |
| N13 | C14 | H14 | C22 | 118.2° | 119.9° |
| N13 | C14 | C15 | O23 | 143.6° | 0.0° |
| N13 | C14 | C15 | N16 | 37.0° | 180.0° |
| N13 | C14 | C22 | H22 | 56.3° | 55.1° |
| N13 | C14 | C22 | H22A | 63.7° | 175.0° |
| N13 | C14 | C22 | C27 | 176.3° | 65.0° |
| C15 | C14 | H14 | C22 | 119.7° | 120.0° |
| C14 | C15 | O23 | N16 | 179.3° | 180.0° |
| C14 | C15 | N16 | C17 | 179.0° | 180.0° |
| C15 | C14 | C22 | H22 | 176.2° | 65.0° |
| C15 | C14 | C22 | H22A | 56.2° | 54.9° |
| C15 | C14 | C22 | C27 | 63.8° | 175.0° |
| C14 | C15 | N16 | H25 | 1.1° | 0.0° |
| H14 | C14 | C15 | O23 | 22.6° | 120.0° |
| H14 | C14 | C15 | N16 | 158.0° | 60.0° |
| H14 | C14 | C22 | H22 | 64.5° | 175.0° |
| H14 | C14 | C22 | H22A | 175.5° | 65.1° |
| H14 | C14 | C22 | C27 | 55.5° | 55.0° |
| O23 | C15 | N16 | C17 | 0.4° | 0.0° |
| O23 | C15 | C14 | C22 | 100.6° | 120.0° |
| O23 | C15 | N16 | H25 | 179.6° | 180.0° |
| C15 | N16 | C17 | H25 | 180.0° | 180.0° |
| C15 | N16 | C17 | H17 | 180.0° | 60.0° |
| C15 | N16 | C17 | H17A | 60.0° | 60.0° |
| N16 | C15 | C14 | C22 | 78.8° | 60.0° |
| C15 | N16 | C17 | H26 | 60.0° | 180.0° |
| N16 | C17 | H17 | H17A | 120.0° | 120.0° |
| N16 | C17 | H17 | H26 | 120.0° | 120.0° |
| N16 | C17 | H17A | H26 | 120.0° | 119.9° |
| H17 | C17 | H17A | H26 | 119.9° | 120.0° |
| H17 | C17 | N16 | H25 | 0.0° | 120.0° |
| H17A | C17 | N16 | H25 | 120.0° | 120.0° |
| C14 | C22 | H22 | H22A | 118.8° | 119.9° |
| C14 | C22 | H22 | C27 | 122.4° | 120.0° |
| C14 | C22 | H22A | C27 | 122.5° | 120.0° |
| C14 | C22 | C27 | C29 | 70.1° | 65.0° |
| C14 | C22 | C27 | H27 | 47.5° | 55.0° |
| C14 | C22 | C27 | C28 | 166.5° | 175.0° |
| H22 | C22 | H22A | C27 | 118.8° | 120.1° |
| H22 | C22 | C27 | C29 | 49.9° | 175.0° |
| H22 | C22 | C27 | H27 | 167.5° | 65.0° |
| H22 | C22 | C27 | C28 | 73.6° | 55.0° |
| H22A | C22 | C27 | C29 | 169.9° | 55.0° |
| H22A | C22 | C27 | H27 | 72.5° | 175.0° |
| H22A | C22 | C27 | C28 | 46.4° | 65.0° |
| C22 | C27 | C29 | H27 | 117.3° | 120.0° |
| C22 | C27 | C29 | C28 | 123.7° | 120.0° |
| C22 | C27 | H27 | C28 | 119.7° | 119.9° |
| C22 | C27 | C28 | H28 | 180.0° | 60.0° |
| C22 | C27 | C28 | H28A | 60.0° | 180.0° |
| C22 | C27 | C28 | H28B | 60.0° | 60.1° |
| C22 | C27 | C29 | H29 | 180.0° | 59.9° |
| C22 | C27 | C29 | H29A | 60.0° | 60.0° |
| C22 | C27 | C29 | H29B | 60.0° | 180.0° |
| C29 | C27 | H27 | C28 | 119.4° | 120.0° |
| C29 | C27 | C28 | H28 | 55.2° | 60.0° |
| C29 | C27 | C28 | H28A | 64.8° | 60.0° |
| C29 | C27 | C28 | H28B | 175.2° | 180.0° |
| C27 | C29 | H29 | H29A | 120.0° | 120.0° |
| C27 | C29 | H29 | H29B | 120.0° | 120.1° |
| C27 | C29 | H29A | H29B | 120.0° | 120.0° |
| H27 | C27 | C28 | H28 | 62.6° | 180.0° |
| H27 | C27 | C28 | H28A | 177.5° | 60.0° |
| H27 | C27 | C28 | H28B | 57.5° | 59.9° |
| H27 | C27 | C29 | H29 | 62.7° | 179.9° |
| H27 | C27 | C29 | H29A | 57.3° | 60.0° |
| H27 | C27 | C29 | H29B | 177.3° | 60.0° |
| C27 | C28 | H28 | H28A | 120.0° | 120.0° |
| C27 | C28 | H28 | H28B | 120.0° | 120.1° |
| C27 | C28 | H28A | H28B | 120.0° | 120.0° |
| C28 | C27 | C29 | H29 | 56.3° | 60.0° |
| C28 | C27 | C29 | H29A | 176.3° | 180.0° |
| C28 | C27 | C29 | H29B | 63.7° | 60.1° |
| H28 | C28 | H28A | H28B | 120.0° | 120.0° |
| H29 | C29 | H29A | H29B | 120.0° | 120.0° |
| H25 | N16 | C17 | H26 | 120.0° | 0.1° |
