PRD_000608
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | C17 | sing | 1.51Å | 1.53Å | |
| N1 | C2 | sing | 1.47Å | 1.47Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | O1 | doub | 1.21Å | 1.23Å | |
| C3 | N2 | sing | 1.35Å | 1.30Å | |
| N2 | C4 | sing | 1.47Å | 1.46Å | |
| N2 | C7 | sing | 1.47Å | 1.44Å | |
| C4 | C5 | sing | 1.55Å | 1.55Å | |
| C5 | C6 | sing | 1.55Å | 1.55Å | |
| C6 | C7 | sing | 1.54Å | 1.54Å | |
| C7 | C8 | sing | 1.51Å | 1.50Å | |
| C8 | N3 | sing | 1.35Å | 1.44Å | |
| C8 | O2 | doub | 1.21Å | 1.22Å | |
| N3 | C9 | sing | 1.46Å | 1.44Å | |
| C9 | C10 | sing | 1.51Å | 1.53Å | |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C12 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| N1 | HN1 | sing | 1.01Å | 1.00Å | |
| N1 | HN1A | sing | 1.01Å | 1.00Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C13 | H13B | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C17 | 110.7° | 109.5° |
| C1 | C2 | N1 | 111.0° | 109.4° |
| C1 | C2 | C3 | 110.1° | 109.5° |
| C2 | C1 | H1 | 109.1° | 109.4° |
| C2 | C1 | H1A | 109.1° | 109.5° |
| C1 | C2 | H2 | 108.5° | 109.4° |
| C1 | C17 | C18 | 120.3° | 120.0° |
| C1 | C17 | C23 | 120.4° | 120.0° |
| C17 | C1 | H1 | 109.1° | 109.5° |
| C17 | C1 | H1A | 109.0° | 109.5° |
| N1 | C2 | C3 | 111.0° | 109.5° |
| C2 | N1 | HN1 | 109.5° | 111.0° |
| C2 | N1 | HN1A | 109.4° | 111.0° |
| N1 | C2 | H2 | 107.6° | 109.5° |
| C2 | C3 | O1 | 119.3° | 120.0° |
| C2 | C3 | N2 | 116.5° | 120.0° |
| C3 | C2 | H2 | 108.5° | 109.5° |
| O1 | C3 | N2 | 124.1° | 120.0° |
| C3 | N2 | C4 | 120.1° | 125.7° |
| C3 | N2 | C7 | 122.4° | 125.6° |
| C4 | N2 | C7 | 110.8° | 108.7° |
| N2 | C4 | C5 | 102.7° | 104.9° |
| N2 | C4 | H4 | 111.8° | 110.3° |
| N2 | C4 | H4A | 111.8° | 110.3° |
| N2 | C7 | C6 | 106.8° | 107.2° |
| N2 | C7 | C8 | 114.6° | 109.9° |
| N2 | C7 | H7 | 109.4° | 109.9° |
| C4 | C5 | C6 | 103.1° | 101.6° |
| C5 | C4 | H4 | 111.8° | 110.3° |
| C5 | C4 | H4A | 111.8° | 110.4° |
| C4 | C5 | H5 | 111.6° | 111.0° |
| C4 | C5 | H5A | 111.7° | 111.0° |
| C5 | C6 | C7 | 104.1° | 103.0° |
| C6 | C5 | H5 | 111.7° | 111.0° |
| C6 | C5 | H5A | 111.7° | 111.0° |
| C5 | C6 | H6 | 111.3° | 110.7° |
| C5 | C6 | H6A | 111.3° | 110.7° |
| C6 | C7 | C8 | 113.7° | 110.0° |
| C7 | C6 | H6 | 111.3° | 110.8° |
| C7 | C6 | H6A | 111.3° | 110.5° |
| C6 | C7 | H7 | 110.4° | 109.8° |
| C7 | C8 | N3 | 116.2° | 120.0° |
| C7 | C8 | O2 | 121.1° | 120.0° |
| C8 | C7 | H7 | 101.8° | 110.0° |
| N3 | C8 | O2 | 122.6° | 120.0° |
| C8 | N3 | C9 | 113.0° | 120.0° |
| C8 | N3 | HN3 | 123.5° | 120.0° |
| N3 | C9 | C10 | 108.4° | 109.4° |
| C9 | N3 | HN3 | 123.5° | 120.1° |
| N3 | C9 | H9 | 109.8° | 109.5° |
| N3 | C9 | H9A | 109.8° | 109.5° |
| C9 | C10 | C11 | 120.5° | 120.0° |
| C9 | C10 | C16 | 119.4° | 120.0° |
| C10 | C9 | H9 | 109.8° | 109.5° |
| C10 | C9 | H9A | 109.8° | 109.5° |
| C11 | C10 | C16 | 120.2° | 120.0° |
| C10 | C11 | C12 | 120.0° | 120.0° |
| C10 | C11 | H11 | 120.0° | 120.0° |
| C10 | C16 | C15 | 120.2° | 120.0° |
| C10 | C16 | H16 | 119.9° | 120.0° |
| C11 | C12 | C13 | 120.9° | 120.0° |
| C11 | C12 | C14 | 119.2° | 120.0° |
| C12 | C11 | H11 | 120.0° | 120.0° |
| C13 | C12 | C14 | 119.9° | 120.0° |
| C12 | C13 | H13 | 109.5° | 109.5° |
| C12 | C13 | H13A | 109.5° | 109.5° |
| C12 | C13 | H13B | 109.5° | 109.5° |
| C12 | C14 | C15 | 121.3° | 120.0° |
| C12 | C14 | H14 | 119.4° | 120.0° |
| C14 | C15 | C16 | 119.1° | 120.0° |
| C15 | C14 | H14 | 119.3° | 120.0° |
| C14 | C15 | H15 | 120.5° | 120.0° |
| C16 | C15 | H15 | 120.5° | 120.0° |
| C15 | C16 | H16 | 119.9° | 120.0° |
| C18 | C17 | C23 | 119.3° | 120.0° |
| C17 | C18 | C19 | 120.3° | 120.0° |
| C17 | C18 | H18 | 119.9° | 120.0° |
| C17 | C23 | C22 | 120.3° | 120.0° |
| C17 | C23 | H23 | 119.8° | 120.0° |
| C18 | C19 | C20 | 120.6° | 120.0° |
| C19 | C18 | H18 | 119.9° | 120.0° |
| C18 | C19 | H19 | 119.7° | 120.0° |
| C19 | C20 | C22 | 119.0° | 120.0° |
| C20 | C19 | H19 | 119.7° | 120.0° |
| C19 | C20 | H20 | 120.5° | 120.0° |
| C20 | C22 | C23 | 120.5° | 120.0° |
| C22 | C20 | H20 | 120.5° | 120.0° |
| C20 | C22 | H22 | 119.7° | 120.0° |
| C23 | C22 | H22 | 119.8° | 120.0° |
| C22 | C23 | H23 | 119.9° | 120.0° |
| H1 | C1 | H1A | 109.9° | 109.5° |
| HN1 | N1 | HN1A | 109.4° | 111.0° |
| H4 | C4 | H4A | 107.0° | 110.4° |
| H5 | C5 | H5A | 107.2° | 110.9° |
| H6 | C6 | H6A | 107.6° | 110.8° |
| H9 | C9 | H9A | 109.1° | 109.5° |
| H13 | C13 | H13A | 109.5° | 109.4° |
| H13 | C13 | H13B | 109.4° | 109.5° |
| H13A | C13 | H13B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C17 | H1 | 120.0° | 120.0° |
| C2 | C1 | C17 | H1A | 120.0° | 120.0° |
| C1 | C2 | N1 | C3 | 122.8° | 120.0° |
| C1 | C2 | N1 | H2 | 118.6° | 119.9° |
| C1 | C2 | C3 | H2 | 118.7° | 119.9° |
| C1 | C2 | C3 | O1 | 73.5° | 100.0° |
| C1 | C2 | C3 | N2 | 105.0° | 80.0° |
| C2 | C1 | C17 | C18 | 57.7° | 90.0° |
| C2 | C1 | C17 | C23 | 122.3° | 90.3° |
| C2 | C1 | H1 | H1A | 119.5° | 120.0° |
| C1 | C2 | N1 | HN1 | 180.0° | 63.9° |
| C1 | C2 | N1 | HN1A | 60.0° | 60.0° |
| C17 | C1 | C2 | N1 | 166.2° | 65.0° |
| C17 | C1 | C2 | C3 | 70.5° | 175.0° |
| C1 | C17 | C18 | C23 | 180.0° | 179.8° |
| C1 | C17 | C18 | C19 | 179.9° | 180.0° |
| C1 | C17 | C23 | C22 | 180.0° | 179.8° |
| C17 | C1 | H1 | H1A | 119.5° | 120.0° |
| C17 | C1 | C2 | H2 | 48.1° | 55.0° |
| C1 | C17 | C18 | H18 | 0.1° | 0.0° |
| C1 | C17 | C23 | H23 | 0.0° | 0.0° |
| N1 | C2 | C3 | H2 | 118.0° | 120.1° |
| N1 | C2 | C3 | O1 | 49.8° | 20.0° |
| N1 | C2 | C3 | N2 | 131.7° | 160.0° |
| N1 | C2 | C1 | H1 | 73.9° | 175.0° |
| N1 | C2 | C1 | H1A | 46.2° | 55.0° |
| C2 | N1 | HN1 | HN1A | 120.0° | 124.0° |
| C2 | C3 | O1 | N2 | 178.4° | 180.0° |
| C2 | C3 | N2 | C4 | 17.9° | 0.0° |
| C2 | C3 | N2 | C7 | 166.4° | 179.7° |
| C3 | C2 | C1 | H1 | 49.5° | 55.0° |
| C3 | C2 | C1 | H1A | 169.5° | 65.0° |
| C3 | C2 | N1 | HN1 | 57.2° | 176.1° |
| C3 | C2 | N1 | HN1A | 177.1° | 60.0° |
| O1 | C3 | N2 | C4 | 163.7° | 180.0° |
| O1 | C3 | N2 | C7 | 15.1° | 0.3° |
| O1 | C3 | C2 | H2 | 167.9° | 140.0° |
| C3 | N2 | C4 | C7 | 151.9° | 179.8° |
| C3 | N2 | C4 | C5 | 177.6° | 155.9° |
| C3 | N2 | C7 | C6 | 164.1° | 178.8° |
| C3 | N2 | C7 | C8 | 37.1° | 61.6° |
| N2 | C3 | C2 | H2 | 13.6° | 39.9° |
| C3 | N2 | C4 | H4 | 57.6° | 37.0° |
| C3 | N2 | C4 | H4A | 62.4° | 85.2° |
| C3 | N2 | C7 | H7 | 76.5° | 59.6° |
| N2 | C4 | C5 | H4 | 120.0° | 118.8° |
| N2 | C4 | C5 | H4A | 120.0° | 118.8° |
| N2 | C4 | C5 | C6 | 35.3° | 37.0° |
| C4 | N2 | C7 | C6 | 12.9° | 1.4° |
| C4 | N2 | C7 | C8 | 114.0° | 118.1° |
| N2 | C4 | H4 | H4A | 122.8° | 122.2° |
| N2 | C4 | C5 | H5 | 84.7° | 81.1° |
| N2 | C4 | C5 | H5A | 155.3° | 155.1° |
| C4 | N2 | C7 | H7 | 132.4° | 120.7° |
| C7 | N2 | C4 | C5 | 30.5° | 24.4° |
| N2 | C7 | C6 | C5 | 10.4° | 21.9° |
| N2 | C7 | C6 | C8 | 127.5° | 119.5° |
| N2 | C7 | C6 | H7 | 118.8° | 119.3° |
| N2 | C7 | C8 | H7 | 118.0° | 121.1° |
| N2 | C7 | C8 | N3 | 119.4° | 179.9° |
| N2 | C7 | C8 | O2 | 58.8° | 0.0° |
| C7 | N2 | C4 | H4 | 150.5° | 143.2° |
| C7 | N2 | C4 | H4A | 89.5° | 94.5° |
| N2 | C7 | C6 | H6 | 130.4° | 140.3° |
| N2 | C7 | C6 | H6A | 109.6° | 96.5° |
| C4 | C5 | C6 | H5 | 120.0° | 118.1° |
| C4 | C5 | C6 | H5A | 120.0° | 118.0° |
| C4 | C5 | C6 | C7 | 27.9° | 35.3° |
| C5 | C4 | H4 | H4A | 122.7° | 122.3° |
| C4 | C5 | H5 | H5A | 122.6° | 123.9° |
| C4 | C5 | C6 | H6 | 147.9° | 153.9° |
| C4 | C5 | C6 | H6A | 92.1° | 82.8° |
| C5 | C6 | C7 | H6 | 120.0° | 118.5° |
| C5 | C6 | C7 | H6A | 120.0° | 118.3° |
| C5 | C6 | C7 | C8 | 137.8° | 141.3° |
| C6 | C5 | C4 | H4 | 155.3° | 155.9° |
| C6 | C5 | C4 | H4A | 84.7° | 81.8° |
| C6 | C5 | H5 | H5A | 122.6° | 123.9° |
| C5 | C6 | H6 | H6A | 122.2° | 123.3° |
| C5 | C6 | C7 | H7 | 108.4° | 97.5° |
| C6 | C7 | C8 | H7 | 118.8° | 121.0° |
| C6 | C7 | C8 | N3 | 117.3° | 62.2° |
| C6 | C7 | C8 | O2 | 64.5° | 117.9° |
| C7 | C6 | C5 | H5 | 92.1° | 82.8° |
| C7 | C6 | C5 | H5A | 147.8° | 153.4° |
| C7 | C6 | H6 | H6A | 122.2° | 123.0° |
| C7 | C8 | N3 | O2 | 178.2° | 179.9° |
| C7 | C8 | N3 | C9 | 171.5° | 180.0° |
| C8 | C7 | C6 | H6 | 102.2° | 100.2° |
| C8 | C7 | C6 | H6A | 17.8° | 23.0° |
| C7 | C8 | N3 | HN3 | 8.5° | 0.1° |
| C8 | N3 | C9 | HN3 | 180.0° | 180.0° |
| C8 | N3 | C9 | C10 | 115.4° | 180.0° |
| N3 | C8 | C7 | H7 | 1.5° | 58.8° |
| C8 | N3 | C9 | H9 | 124.6° | 60.0° |
| C8 | N3 | C9 | H9A | 4.6° | 60.1° |
| O2 | C8 | N3 | C9 | 10.3° | 0.1° |
| O2 | C8 | C7 | H7 | 176.8° | 121.1° |
| O2 | C8 | N3 | HN3 | 169.7° | 180.0° |
| N3 | C9 | C10 | H9 | 120.0° | 120.0° |
| N3 | C9 | C10 | H9A | 120.0° | 120.0° |
| N3 | C9 | C10 | C11 | 70.1° | 90.0° |
| N3 | C9 | C10 | C16 | 109.9° | 90.3° |
| N3 | C9 | H9 | H9A | 120.4° | 120.0° |
| C9 | C10 | C11 | C16 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 180.0° | 180.0° |
| C9 | C10 | C16 | C15 | 180.0° | 179.8° |
| C10 | C9 | N3 | HN3 | 64.6° | 0.0° |
| C10 | C9 | H9 | H9A | 120.4° | 120.0° |
| C9 | C10 | C11 | H11 | 0.0° | 0.0° |
| C9 | C10 | C16 | H16 | 0.0° | 0.1° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 180.0° | 180.0° |
| C10 | C11 | C12 | C14 | 0.0° | 0.1° |
| C11 | C10 | C16 | C15 | 0.0° | 0.6° |
| C11 | C10 | C9 | H9 | 50.0° | 30.0° |
| C11 | C10 | C9 | H9A | 170.0° | 150.0° |
| C11 | C10 | C16 | H16 | 180.0° | 179.7° |
| C16 | C10 | C11 | C12 | 0.0° | 0.3° |
| C10 | C16 | C15 | C14 | 0.0° | 0.6° |
| C10 | C16 | C15 | H16 | 180.0° | 179.7° |
| C16 | C10 | C9 | H9 | 130.1° | 149.7° |
| C16 | C10 | C9 | H9A | 10.1° | 29.7° |
| C16 | C10 | C11 | H11 | 179.9° | 179.7° |
| C10 | C16 | C15 | H15 | 180.0° | 179.7° |
| C11 | C12 | C13 | C14 | 180.0° | 179.9° |
| C11 | C12 | C14 | C15 | 0.1° | 0.1° |
| C11 | C12 | C13 | H13 | 90.0° | 90.0° |
| C11 | C12 | C13 | H13A | 150.0° | 150.0° |
| C11 | C12 | C13 | H13B | 30.0° | 30.0° |
| C11 | C12 | C14 | H14 | 179.9° | 179.9° |
| C13 | C12 | C14 | C15 | 179.9° | 180.0° |
| C13 | C12 | C11 | H11 | 0.0° | 0.0° |
| C12 | C13 | H13 | H13A | 120.0° | 120.0° |
| C12 | C13 | H13 | H13B | 120.0° | 120.1° |
| C12 | C13 | H13A | H13B | 120.0° | 120.0° |
| C13 | C12 | C14 | H14 | 0.1° | 0.1° |
| C12 | C14 | C15 | H14 | 180.0° | 179.9° |
| C12 | C14 | C15 | C16 | 0.1° | 0.3° |
| C14 | C12 | C11 | H11 | 180.0° | 180.0° |
| C14 | C12 | C13 | H13 | 90.0° | 89.9° |
| C14 | C12 | C13 | H13A | 30.0° | 30.1° |
| C14 | C12 | C13 | H13B | 150.0° | 150.0° |
| C12 | C14 | C15 | H15 | 179.9° | 179.9° |
| C14 | C15 | C16 | H15 | 180.0° | 179.8° |
| C14 | C15 | C16 | H16 | 180.0° | 179.7° |
| C16 | C15 | C14 | H14 | 179.9° | 179.8° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.2° | 0.0° |
| C18 | C17 | C23 | C22 | 0.1° | 0.5° |
| C18 | C17 | C1 | H1 | 177.7° | 30.0° |
| C18 | C17 | C1 | H1A | 62.3° | 150.0° |
| C17 | C18 | C19 | H19 | 179.8° | 180.0° |
| C18 | C17 | C23 | H23 | 180.0° | 179.8° |
| C23 | C17 | C18 | C19 | 0.0° | 0.2° |
| C17 | C23 | C22 | C20 | 0.0° | 0.5° |
| C17 | C23 | C22 | H23 | 180.0° | 179.8° |
| C23 | C17 | C1 | H1 | 2.3° | 149.8° |
| C23 | C17 | C1 | H1A | 117.8° | 29.7° |
| C23 | C17 | C18 | H18 | 180.0° | 179.7° |
| C17 | C23 | C22 | H22 | 180.0° | 179.7° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C22 | 0.3° | 0.0° |
| C18 | C19 | C20 | H20 | 179.7° | 179.9° |
| C19 | C20 | C22 | H20 | 180.0° | 179.9° |
| C19 | C20 | C22 | C23 | 0.2° | 0.2° |
| C20 | C19 | C18 | H18 | 179.8° | 180.0° |
| C19 | C20 | C22 | H22 | 179.8° | 180.0° |
| C20 | C22 | C23 | H22 | 180.0° | 179.8° |
| C22 | C20 | C19 | H19 | 179.8° | 180.0° |
| C20 | C22 | C23 | H23 | 180.0° | 179.8° |
| C23 | C22 | C20 | H20 | 179.8° | 179.9° |
| H1 | C1 | C2 | H2 | 168.1° | 65.0° |
| H1A | C1 | C2 | H2 | 71.8° | 175.0° |
| HN1 | N1 | C2 | H2 | 61.4° | 56.0° |
| HN1A | N1 | C2 | H2 | 58.6° | 179.9° |
| H4 | C4 | C5 | H5 | 35.3° | 37.8° |
| H4 | C4 | C5 | H5A | 84.7° | 86.1° |
| H4A | C4 | C5 | H5 | 155.2° | 160.1° |
| H4A | C4 | C5 | H5A | 35.3° | 36.2° |
| H5 | C5 | C6 | H6 | 27.9° | 35.8° |
| H5 | C5 | C6 | H6A | 147.9° | 159.1° |
| H5A | C5 | C6 | H6 | 92.1° | 88.1° |
| H5A | C5 | C6 | H6A | 27.9° | 35.2° |
| H6 | C6 | C7 | H7 | 11.5° | 21.0° |
| H6A | C6 | C7 | H7 | 131.6° | 144.2° |
| HN3 | N3 | C9 | H9 | 55.4° | 120.0° |
| HN3 | N3 | C9 | H9A | 175.4° | 120.0° |
| H13 | C13 | H13A | H13B | 120.0° | 120.0° |
| H14 | C14 | C15 | H15 | 0.1° | 0.1° |
| H15 | C15 | C16 | H16 | 0.0° | 0.0° |
| H18 | C18 | C19 | H19 | 0.2° | 0.1° |
| H19 | C19 | C20 | H20 | 0.3° | 0.1° |
| H20 | C20 | C22 | H22 | 0.2° | 0.0° |
| H22 | C22 | C23 | H23 | 0.0° | 0.1° |
