PRD_001178
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | O8 | sing | 1.45Å | 1.45Å | |
| O8 | C9 | sing | 1.35Å | 1.36Å | |
| C9 | O10 | doub | 1.22Å | 1.22Å | |
| C9 | N11 | sing | 1.35Å | 1.36Å | |
| N11 | C12 | sing | 1.47Å | 1.45Å | |
| C12 | P13 | sing | 1.82Å | 1.83Å | |
| O14 | P13 | doub | 1.48Å | 1.51Å | |
| O15 | P13 | sing | 1.61Å | 1.49Å | |
| P13 | N16 | sing | 1.68Å | 1.74Å | |
| N16 | C17 | sing | 1.47Å | 1.48Å | |
| C25 | N24 | sing | 1.47Å | 1.45Å | |
| C25 | C26 | sing | 1.53Å | 1.53Å | |
| N24 | C22 | sing | 1.35Å | 1.38Å | |
| O23 | C22 | doub | 1.21Å | 1.22Å | |
| C22 | C17 | sing | 1.51Å | 1.53Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C26 | C29 | sing | 1.53Å | 1.52Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C19 | C21 | sing | 1.53Å | 1.54Å | |
| N16 | H1 | sing | 1.01Å | 1.00Å | |
| C17 | H2 | sing | 1.09Å | 1.10Å | |
| C18 | H3 | sing | 1.09Å | 1.10Å | |
| C18 | H4 | sing | 1.09Å | 1.10Å | |
| C19 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| N24 | H12 | sing | 0.97Å | 1.00Å | |
| C25 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C26 | H15 | sing | 1.09Å | 1.10Å | |
| C26 | H16 | sing | 1.09Å | 1.10Å | |
| C29 | H17 | sing | 1.09Å | 1.10Å | |
| C29 | H18 | sing | 1.09Å | 1.10Å | |
| C29 | H19 | sing | 1.09Å | 1.10Å | |
| O15 | H20 | sing | 0.97Å | 0.95Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C12 | H22 | sing | 1.09Å | 1.10Å | |
| C7 | H23 | sing | 1.09Å | 1.10Å | |
| C7 | H24 | sing | 1.09Å | 1.10Å | |
| C1 | H25 | sing | 1.08Å | 1.08Å | |
| C2 | H26 | sing | 1.08Å | 1.08Å | |
| C3 | H27 | sing | 1.08Å | 1.08Å | |
| C4 | H28 | sing | 1.08Å | 1.08Å | |
| C5 | H29 | sing | 1.08Å | 1.08Å | |
| N11 | H30 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 120.0° | 120.0° |
| C2 | C1 | C6 | 120.7° | 120.0° |
| C2 | C1 | H25 | 119.7° | 120.0° |
| C1 | C2 | H26 | 120.0° | 120.0° |
| C2 | C3 | C4 | 119.8° | 120.0° |
| C3 | C2 | H26 | 120.0° | 120.0° |
| C2 | C3 | H27 | 120.1° | 119.9° |
| C1 | C6 | C7 | 119.7° | 120.0° |
| C1 | C6 | C5 | 118.9° | 120.0° |
| C6 | C1 | H25 | 119.6° | 120.0° |
| C3 | C4 | C5 | 120.2° | 120.0° |
| C4 | C3 | H27 | 120.1° | 120.0° |
| C3 | C4 | H28 | 119.9° | 120.0° |
| C7 | C6 | C5 | 121.4° | 120.0° |
| C6 | C7 | O8 | 110.8° | 109.5° |
| C6 | C7 | H23 | 109.1° | 109.5° |
| C6 | C7 | H24 | 109.1° | 109.5° |
| C6 | C5 | C4 | 120.4° | 120.0° |
| C6 | C5 | H29 | 119.8° | 120.0° |
| C5 | C4 | H28 | 119.9° | 120.0° |
| C4 | C5 | H29 | 119.8° | 120.0° |
| C7 | O8 | C9 | 124.7° | 117.0° |
| O8 | C7 | H23 | 109.1° | 109.4° |
| O8 | C7 | H24 | 109.1° | 109.5° |
| O8 | C9 | O10 | 119.8° | 120.0° |
| O8 | C9 | N11 | 118.1° | 120.0° |
| O10 | C9 | N11 | 121.2° | 120.0° |
| C9 | N11 | C12 | 121.9° | 120.0° |
| C9 | N11 | H30 | 119.0° | 120.0° |
| N11 | C12 | P13 | 105.9° | 109.4° |
| N11 | C12 | H21 | 110.3° | 109.4° |
| N11 | C12 | H22 | 110.3° | 109.4° |
| C12 | N11 | H30 | 119.1° | 120.0° |
| C12 | P13 | O14 | 108.6° | 109.5° |
| C12 | P13 | O15 | 111.2° | 109.5° |
| C12 | P13 | N16 | 98.2° | 109.5° |
| P13 | C12 | H21 | 110.4° | 109.5° |
| P13 | C12 | H22 | 110.4° | 109.5° |
| O14 | P13 | O15 | 116.9° | 109.5° |
| O14 | P13 | N16 | 108.3° | 109.4° |
| O15 | P13 | N16 | 112.0° | 109.5° |
| P13 | O15 | H20 | 109.5° | 114.0° |
| P13 | N16 | C17 | 118.1° | 111.0° |
| P13 | N16 | H1 | 107.3° | 111.0° |
| N16 | C17 | C22 | 112.1° | 109.5° |
| N16 | C17 | C18 | 106.0° | 109.5° |
| C17 | N16 | H1 | 107.3° | 111.0° |
| N16 | C17 | H2 | 110.1° | 109.5° |
| N24 | C25 | C26 | 110.5° | 109.5° |
| C25 | N24 | C22 | 124.0° | 120.0° |
| C25 | N24 | H12 | 118.0° | 120.0° |
| N24 | C25 | H13 | 109.2° | 109.4° |
| N24 | C25 | H14 | 109.2° | 109.5° |
| C25 | C26 | C29 | 113.3° | 109.5° |
| C26 | C25 | H13 | 109.2° | 109.5° |
| C26 | C25 | H14 | 109.2° | 109.5° |
| C25 | C26 | H15 | 108.5° | 109.5° |
| C25 | C26 | H16 | 108.5° | 109.4° |
| N24 | C22 | O23 | 123.2° | 120.0° |
| N24 | C22 | C17 | 115.3° | 120.0° |
| C22 | N24 | H12 | 118.0° | 120.0° |
| O23 | C22 | C17 | 121.4° | 120.0° |
| C22 | C17 | C18 | 109.7° | 109.5° |
| C22 | C17 | H2 | 109.4° | 109.5° |
| C17 | C18 | C19 | 114.7° | 109.5° |
| C18 | C17 | H2 | 109.4° | 109.4° |
| C17 | C18 | H3 | 108.1° | 109.5° |
| C17 | C18 | H4 | 108.1° | 109.4° |
| C29 | C26 | H15 | 108.5° | 109.5° |
| C29 | C26 | H16 | 108.5° | 109.5° |
| C26 | C29 | H17 | 109.5° | 109.4° |
| C26 | C29 | H18 | 109.5° | 109.5° |
| C26 | C29 | H19 | 109.5° | 109.5° |
| C18 | C19 | C20 | 110.2° | 109.4° |
| C18 | C19 | C21 | 109.6° | 109.5° |
| C19 | C18 | H3 | 108.1° | 109.5° |
| C19 | C18 | H4 | 108.2° | 109.4° |
| C18 | C19 | H5 | 108.7° | 109.5° |
| C20 | C19 | C21 | 110.9° | 109.5° |
| C20 | C19 | H5 | 108.8° | 109.5° |
| C19 | C20 | H6 | 109.5° | 109.4° |
| C19 | C20 | H7 | 109.5° | 109.5° |
| C19 | C20 | H8 | 109.5° | 109.5° |
| C21 | C19 | H5 | 108.7° | 109.5° |
| C19 | C21 | H9 | 109.5° | 109.5° |
| C19 | C21 | H10 | 109.5° | 109.4° |
| C19 | C21 | H11 | 109.5° | 109.5° |
| H3 | C18 | H4 | 109.5° | 109.5° |
| H6 | C20 | H7 | 109.5° | 109.5° |
| H6 | C20 | H8 | 109.5° | 109.5° |
| H7 | C20 | H8 | 109.4° | 109.5° |
| H9 | C21 | H10 | 109.5° | 109.5° |
| H9 | C21 | H11 | 109.5° | 109.5° |
| H10 | C21 | H11 | 109.4° | 109.5° |
| H13 | C25 | H14 | 109.5° | 109.4° |
| H15 | C26 | H16 | 109.5° | 109.4° |
| H17 | C29 | H18 | 109.5° | 109.5° |
| H17 | C29 | H19 | 109.5° | 109.4° |
| H18 | C29 | H19 | 109.5° | 109.5° |
| H21 | C12 | H22 | 109.5° | 109.5° |
| H23 | C7 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H26 | 180.0° | 180.0° |
| C2 | C1 | C6 | H25 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C2 | C1 | C6 | C7 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.4° | 0.3° |
| C1 | C2 | C3 | H27 | 179.7° | 180.0° |
| C3 | C2 | C1 | C6 | 0.3° | 0.0° |
| C2 | C3 | C4 | H27 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.9° | 0.2° |
| C3 | C2 | C1 | H25 | 179.7° | 180.0° |
| C2 | C3 | C4 | H28 | 179.1° | 180.0° |
| C1 | C6 | C7 | C5 | 179.7° | 179.7° |
| C1 | C6 | C5 | C4 | 0.1° | 0.5° |
| C1 | C6 | C7 | O8 | 101.9° | 89.7° |
| C1 | C6 | C7 | H23 | 137.9° | 30.3° |
| C1 | C6 | C7 | H24 | 18.3° | 150.2° |
| C6 | C1 | C2 | H26 | 179.7° | 179.9° |
| C1 | C6 | C5 | H29 | 179.9° | 179.7° |
| C3 | C4 | C5 | C6 | 0.7° | 0.5° |
| C3 | C4 | C5 | H28 | 180.0° | 179.8° |
| C4 | C3 | C2 | H26 | 179.6° | 180.0° |
| C3 | C4 | C5 | H29 | 179.2° | 179.7° |
| C7 | C6 | C5 | C4 | 179.6° | 179.8° |
| C6 | C7 | O8 | H23 | 120.2° | 120.0° |
| C6 | C7 | O8 | H24 | 120.2° | 120.0° |
| C6 | C7 | O8 | C9 | 130.8° | 180.0° |
| C6 | C7 | H23 | H24 | 119.4° | 120.0° |
| C7 | C6 | C1 | H25 | 0.2° | 0.0° |
| C7 | C6 | C5 | H29 | 0.4° | 0.0° |
| C6 | C5 | C4 | H29 | 180.0° | 179.8° |
| C5 | C6 | C7 | O8 | 78.4° | 90.0° |
| C5 | C6 | C7 | H23 | 41.8° | 150.0° |
| C5 | C6 | C7 | H24 | 161.4° | 30.0° |
| C5 | C6 | C1 | H25 | 179.6° | 179.7° |
| C6 | C5 | C4 | H28 | 179.2° | 179.7° |
| C5 | C4 | C3 | H27 | 179.1° | 179.8° |
| C7 | O8 | C9 | O10 | 23.4° | 0.0° |
| C7 | O8 | C9 | N11 | 146.1° | 180.0° |
| O8 | C7 | H23 | H24 | 119.4° | 120.0° |
| O8 | C9 | O10 | N11 | 169.1° | 180.0° |
| O8 | C9 | N11 | C12 | 179.9° | 180.0° |
| C9 | O8 | C7 | H23 | 10.6° | 60.0° |
| C9 | O8 | C7 | H24 | 109.0° | 60.0° |
| O8 | C9 | N11 | H30 | 0.1° | 0.0° |
| O10 | C9 | N11 | C12 | 10.7° | 0.0° |
| O10 | C9 | N11 | H30 | 169.3° | 179.9° |
| C9 | N11 | C12 | H30 | 180.0° | 180.0° |
| C9 | N11 | C12 | P13 | 147.3° | 95.0° |
| C9 | N11 | C12 | H21 | 93.2° | 145.0° |
| C9 | N11 | C12 | H22 | 27.9° | 25.0° |
| N11 | C12 | P13 | H21 | 119.4° | 120.0° |
| N11 | C12 | P13 | H22 | 119.4° | 119.9° |
| N11 | C12 | P13 | O14 | 83.7° | 60.0° |
| N11 | C12 | P13 | O15 | 46.4° | 60.0° |
| N11 | C12 | P13 | N16 | 163.8° | 180.0° |
| N11 | C12 | H21 | H22 | 121.6° | 120.0° |
| C12 | P13 | O14 | O15 | 126.8° | 120.0° |
| C12 | P13 | O14 | N16 | 105.6° | 120.0° |
| C12 | P13 | O15 | N16 | 108.7° | 120.0° |
| C12 | P13 | N16 | C17 | 134.4° | 175.2° |
| C12 | P13 | N16 | H1 | 104.4° | 60.9° |
| C12 | P13 | O15 | H20 | 125.5° | 64.9° |
| P13 | C12 | H21 | H22 | 121.7° | 120.1° |
| P13 | C12 | N11 | H30 | 32.6° | 85.0° |
| O14 | P13 | O15 | N16 | 125.8° | 120.0° |
| O14 | P13 | N16 | C17 | 21.6° | 55.2° |
| O14 | P13 | N16 | H1 | 142.8° | 179.1° |
| O14 | P13 | O15 | H20 | 0.0° | 175.1° |
| O14 | P13 | C12 | H21 | 156.9° | 180.0° |
| O14 | P13 | C12 | H22 | 35.8° | 59.9° |
| O15 | P13 | N16 | C17 | 108.8° | 64.8° |
| O15 | P13 | N16 | H1 | 12.4° | 59.1° |
| O15 | P13 | C12 | H21 | 73.1° | 60.0° |
| O15 | P13 | C12 | H22 | 165.8° | 179.9° |
| P13 | N16 | C17 | H1 | 121.2° | 123.9° |
| P13 | N16 | C17 | C22 | 82.9° | 144.9° |
| P13 | N16 | C17 | C18 | 157.3° | 95.1° |
| P13 | N16 | C17 | H2 | 39.1° | 24.9° |
| N16 | P13 | O15 | H20 | 125.8° | 55.1° |
| N16 | P13 | C12 | H21 | 44.4° | 60.0° |
| N16 | P13 | C12 | H22 | 76.8° | 60.1° |
| N16 | C17 | C22 | N24 | 34.3° | 166.1° |
| N16 | C17 | C22 | O23 | 147.6° | 13.9° |
| N16 | C17 | C22 | C18 | 117.5° | 120.0° |
| N16 | C17 | C22 | H2 | 122.4° | 120.0° |
| N16 | C17 | C18 | H2 | 118.7° | 120.0° |
| N16 | C17 | C18 | C19 | 179.7° | 174.4° |
| N16 | C17 | C18 | H3 | 59.5° | 54.3° |
| N16 | C17 | C18 | H4 | 59.0° | 65.7° |
| N24 | C25 | C26 | H13 | 120.1° | 120.0° |
| N24 | C25 | C26 | H14 | 120.2° | 120.0° |
| C25 | N24 | C22 | H12 | 180.0° | 180.0° |
| C25 | N24 | C22 | O23 | 0.4° | 5.0° |
| C25 | N24 | C22 | C17 | 177.7° | 175.1° |
| N24 | C25 | C26 | C29 | 56.4° | 180.0° |
| N24 | C25 | H13 | H14 | 119.5° | 120.0° |
| N24 | C25 | C26 | H15 | 64.2° | 60.0° |
| N24 | C25 | C26 | H16 | 177.0° | 60.0° |
| C26 | C25 | N24 | C22 | 137.5° | 180.0° |
| C25 | C26 | C29 | H15 | 120.6° | 120.0° |
| C25 | C26 | C29 | H16 | 120.6° | 120.0° |
| C26 | C25 | N24 | H12 | 42.5° | 0.0° |
| C26 | C25 | H13 | H14 | 119.5° | 120.0° |
| C25 | C26 | H15 | H16 | 118.2° | 119.9° |
| C25 | C26 | C29 | H17 | 180.0° | 60.0° |
| C25 | C26 | C29 | H18 | 60.0° | 180.0° |
| C25 | C26 | C29 | H19 | 60.0° | 60.0° |
| N24 | C22 | O23 | C17 | 178.0° | 179.9° |
| N24 | C22 | C17 | C18 | 83.2° | 73.8° |
| N24 | C22 | C17 | H2 | 156.7° | 46.1° |
| C22 | N24 | C25 | H13 | 102.4° | 59.9° |
| C22 | N24 | C25 | H14 | 17.3° | 60.0° |
| O23 | C22 | C17 | C18 | 94.9° | 106.1° |
| O23 | C22 | C17 | H2 | 25.2° | 133.9° |
| O23 | C22 | N24 | H12 | 179.6° | 175.0° |
| C22 | C17 | C18 | H2 | 120.1° | 120.0° |
| C22 | C17 | C18 | C19 | 58.5° | 65.6° |
| C22 | C17 | N16 | H1 | 155.9° | 91.2° |
| C22 | C17 | C18 | H3 | 179.2° | 174.3° |
| C22 | C17 | C18 | H4 | 62.3° | 54.3° |
| C17 | C22 | N24 | H12 | 2.3° | 4.9° |
| C17 | C18 | C19 | H3 | 120.8° | 120.0° |
| C17 | C18 | C19 | H4 | 120.7° | 119.9° |
| C17 | C18 | C19 | C20 | 73.6° | 67.0° |
| C17 | C18 | C19 | C21 | 164.2° | 173.0° |
| C18 | C17 | N16 | H1 | 36.1° | 28.8° |
| C17 | C18 | H3 | H4 | 117.6° | 120.0° |
| C17 | C18 | C19 | H5 | 45.6° | 53.0° |
| C29 | C26 | C25 | H13 | 176.5° | 60.0° |
| C29 | C26 | C25 | H14 | 63.8° | 60.0° |
| C29 | C26 | H15 | H16 | 118.2° | 120.0° |
| C26 | C29 | H17 | H18 | 120.0° | 120.0° |
| C26 | C29 | H17 | H19 | 120.0° | 119.9° |
| C26 | C29 | H18 | H19 | 120.0° | 120.0° |
| C18 | C19 | C20 | C21 | 121.5° | 120.0° |
| C18 | C19 | C20 | H5 | 119.1° | 120.0° |
| C18 | C19 | C21 | H5 | 118.7° | 120.1° |
| C19 | C18 | C17 | H2 | 61.6° | 54.4° |
| C19 | C18 | H3 | H4 | 117.6° | 120.0° |
| C18 | C19 | C20 | H6 | 180.0° | 175.8° |
| C18 | C19 | C20 | H7 | 60.0° | 55.9° |
| C18 | C19 | C20 | H8 | 60.0° | 64.1° |
| C18 | C19 | C21 | H9 | 180.0° | 60.1° |
| C18 | C19 | C21 | H10 | 60.0° | 180.0° |
| C18 | C19 | C21 | H11 | 60.0° | 60.0° |
| C20 | C19 | C21 | H5 | 119.5° | 120.0° |
| C20 | C19 | C18 | H3 | 47.2° | 53.0° |
| C20 | C19 | C18 | H4 | 165.7° | 173.0° |
| C19 | C20 | H6 | H7 | 120.0° | 119.9° |
| C19 | C20 | H6 | H8 | 120.0° | 120.0° |
| C19 | C20 | H7 | H8 | 120.0° | 120.1° |
| C20 | C19 | C21 | H9 | 58.2° | 180.0° |
| C20 | C19 | C21 | H10 | 61.8° | 60.1° |
| C20 | C19 | C21 | H11 | 178.2° | 59.9° |
| C21 | C19 | C18 | H3 | 75.0° | 66.9° |
| C21 | C19 | C18 | H4 | 43.5° | 53.1° |
| C21 | C19 | C20 | H6 | 58.6° | 64.2° |
| C21 | C19 | C20 | H7 | 178.6° | 175.8° |
| C21 | C19 | C20 | H8 | 61.5° | 55.8° |
| C19 | C21 | H9 | H10 | 120.0° | 119.9° |
| C19 | C21 | H9 | H11 | 120.0° | 120.0° |
| C19 | C21 | H10 | H11 | 120.0° | 120.0° |
| H1 | N16 | C17 | H2 | 82.1° | 148.8° |
| H2 | C17 | C18 | H3 | 59.1° | 65.7° |
| H2 | C17 | C18 | H4 | 177.6° | 174.3° |
| H3 | C18 | C19 | H5 | 166.3° | 173.0° |
| H4 | C18 | C19 | H5 | 75.2° | 67.0° |
| H5 | C19 | C20 | H6 | 60.9° | 55.8° |
| H5 | C19 | C20 | H7 | 59.1° | 64.1° |
| H5 | C19 | C20 | H8 | 179.1° | 175.8° |
| H5 | C19 | C21 | H9 | 61.3° | 60.0° |
| H5 | C19 | C21 | H10 | 178.7° | 59.9° |
| H5 | C19 | C21 | H11 | 58.7° | 179.9° |
| H6 | C20 | H7 | H8 | 120.0° | 120.0° |
| H9 | C21 | H10 | H11 | 120.0° | 120.1° |
| H12 | N24 | C25 | H13 | 77.6° | 120.0° |
| H12 | N24 | C25 | H14 | 162.7° | 120.0° |
| H13 | C25 | C26 | H15 | 55.9° | 180.0° |
| H13 | C25 | C26 | H16 | 62.9° | 60.0° |
| H14 | C25 | C26 | H15 | 175.6° | 60.1° |
| H14 | C25 | C26 | H16 | 56.8° | 180.0° |
| H15 | C26 | C29 | H17 | 59.4° | 180.0° |
| H15 | C26 | C29 | H18 | 179.4° | 60.0° |
| H15 | C26 | C29 | H19 | 60.6° | 60.1° |
| H16 | C26 | C29 | H17 | 59.4° | 60.0° |
| H16 | C26 | C29 | H18 | 60.6° | 60.0° |
| H16 | C26 | C29 | H19 | 179.4° | 180.0° |
| H17 | C29 | H18 | H19 | 120.0° | 120.0° |
| H21 | C12 | N11 | H30 | 86.8° | 35.0° |
| H22 | C12 | N11 | H30 | 152.1° | 155.0° |
| H25 | C1 | C2 | H26 | 0.3° | 0.1° |
| H26 | C2 | C3 | H27 | 0.4° | 0.0° |
| H27 | C3 | C4 | H28 | 0.9° | 0.0° |
| H28 | C4 | C5 | H29 | 0.8° | 0.1° |
