PRD_000593
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | C16 | sing | 1.51Å | 1.54Å | |
| N1 | C2 | sing | 1.47Å | 1.50Å | |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| C3 | O1 | doub | 1.21Å | 1.24Å | |
| C3 | N2 | sing | 1.35Å | 1.35Å | |
| N2 | C4 | sing | 1.47Å | 1.48Å | |
| N2 | C7 | sing | 1.47Å | 1.46Å | |
| C4 | C5 | sing | 1.55Å | 1.54Å | |
| C5 | C6 | sing | 1.55Å | 1.55Å | |
| C6 | C7 | sing | 1.54Å | 1.55Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | N3 | sing | 1.35Å | 1.36Å | |
| C8 | O2 | doub | 1.21Å | 1.23Å | |
| N3 | C9 | sing | 1.47Å | 1.48Å | |
| C9 | C10 | sing | 1.51Å | 1.54Å | |
| C10 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | CL1 | sing | 1.74Å | 1.75Å | |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| C20 | C21 | 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 | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | 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 | |
| C21 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C16 | 112.2° | 109.5° |
| C1 | C2 | N1 | 111.0° | 109.5° |
| C1 | C2 | C3 | 110.7° | 109.5° |
| C2 | C1 | H1 | 108.6° | 109.5° |
| C2 | C1 | H1A | 108.6° | 109.5° |
| C1 | C2 | H2 | 107.2° | 109.5° |
| C1 | C16 | C17 | 122.3° | 120.0° |
| C1 | C16 | C21 | 118.9° | 120.0° |
| C16 | C1 | H1 | 108.6° | 109.5° |
| C16 | C1 | H1A | 108.6° | 109.5° |
| N1 | C2 | C3 | 108.3° | 109.5° |
| C2 | N1 | HN1 | 109.5° | 111.1° |
| C2 | N1 | HN1A | 109.5° | 110.9° |
| N1 | C2 | H2 | 109.7° | 109.4° |
| C2 | C3 | O1 | 115.9° | 120.0° |
| C2 | C3 | N2 | 122.6° | 120.0° |
| C3 | C2 | H2 | 109.9° | 109.5° |
| O1 | C3 | N2 | 120.2° | 120.0° |
| C3 | N2 | C4 | 124.4° | 125.6° |
| C3 | N2 | C7 | 119.6° | 125.7° |
| C4 | N2 | C7 | 116.0° | 108.7° |
| N2 | C4 | C5 | 99.0° | 104.9° |
| N2 | C4 | H4 | 113.2° | 110.4° |
| N2 | C4 | H4A | 113.1° | 110.3° |
| N2 | C7 | C6 | 101.5° | 107.2° |
| N2 | C7 | C8 | 111.6° | 109.9° |
| N2 | C7 | H7 | 113.8° | 109.9° |
| C4 | C5 | C6 | 102.6° | 101.6° |
| C5 | C4 | H4 | 113.1° | 110.4° |
| C5 | C4 | H4A | 113.1° | 110.3° |
| C4 | C5 | H5 | 111.9° | 111.0° |
| C4 | C5 | H5A | 111.8° | 111.1° |
| C5 | C6 | C7 | 103.2° | 103.0° |
| C6 | C5 | H5 | 111.8° | 111.0° |
| C6 | C5 | H5A | 111.9° | 111.0° |
| C5 | C6 | H6 | 111.6° | 110.7° |
| C5 | C6 | H6A | 111.7° | 110.7° |
| C6 | C7 | C8 | 110.9° | 110.0° |
| C7 | C6 | H6 | 111.6° | 110.8° |
| C7 | C6 | H6A | 111.6° | 110.6° |
| C6 | C7 | H7 | 114.5° | 109.8° |
| C7 | C8 | N3 | 117.0° | 120.0° |
| C7 | C8 | O2 | 120.8° | 120.0° |
| C8 | C7 | H7 | 104.8° | 110.0° |
| N3 | C8 | O2 | 122.2° | 120.0° |
| C8 | N3 | C9 | 117.8° | 120.0° |
| C8 | N3 | HN3 | 121.1° | 120.0° |
| N3 | C9 | C10 | 109.5° | 109.5° |
| C9 | N3 | HN3 | 121.1° | 120.0° |
| N3 | C9 | H9 | 109.5° | 109.4° |
| N3 | C9 | H9A | 109.5° | 109.5° |
| C9 | C10 | C11 | 121.9° | 120.0° |
| C9 | C10 | C15 | 118.5° | 120.0° |
| C10 | C9 | H9 | 109.4° | 109.5° |
| C10 | C9 | H9A | 109.5° | 109.5° |
| C11 | C10 | C15 | 119.6° | 120.0° |
| C10 | C11 | C12 | 119.6° | 120.0° |
| C10 | C11 | H11 | 120.2° | 120.0° |
| C10 | C15 | C14 | 120.9° | 120.1° |
| C10 | C15 | H15 | 119.6° | 120.0° |
| C11 | C12 | C13 | 120.2° | 119.9° |
| C11 | C12 | CL1 | 121.0° | 120.0° |
| C12 | C11 | H11 | 120.2° | 120.0° |
| C13 | C12 | CL1 | 118.8° | 120.1° |
| C12 | C13 | C14 | 119.7° | 120.0° |
| C12 | C13 | H13 | 120.2° | 120.0° |
| C13 | C14 | C15 | 120.0° | 120.0° |
| C14 | C13 | H13 | 120.1° | 120.0° |
| C13 | C14 | H14 | 120.0° | 120.0° |
| C15 | C14 | H14 | 120.0° | 120.0° |
| C14 | C15 | H15 | 119.5° | 120.0° |
| C17 | C16 | C21 | 118.8° | 120.0° |
| C16 | C17 | C18 | 119.5° | 120.1° |
| C16 | C17 | H17 | 120.3° | 120.0° |
| C16 | C21 | C20 | 122.1° | 120.0° |
| C16 | C21 | H21 | 118.9° | 120.0° |
| C17 | C18 | C19 | 120.9° | 120.0° |
| C18 | C17 | H17 | 120.2° | 119.9° |
| C17 | C18 | H18 | 119.5° | 120.0° |
| C18 | C19 | C20 | 120.1° | 120.0° |
| C19 | C18 | H18 | 119.5° | 120.0° |
| C18 | C19 | H19 | 120.0° | 120.0° |
| C19 | C20 | C21 | 118.0° | 120.0° |
| C20 | C19 | H19 | 119.9° | 120.0° |
| C19 | C20 | H20 | 121.0° | 120.0° |
| C21 | C20 | H20 | 121.0° | 120.0° |
| C20 | C21 | H21 | 118.9° | 120.0° |
| H1 | C1 | H1A | 110.3° | 109.4° |
| HN1 | N1 | HN1A | 109.5° | 111.0° |
| H4 | C4 | H4A | 105.6° | 110.4° |
| H5 | C5 | H5A | 107.0° | 110.9° |
| H6 | C6 | H6A | 107.2° | 110.8° |
| H9 | C9 | H9A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C16 | H1 | 120.0° | 120.0° |
| C2 | C1 | C16 | H1A | 120.0° | 120.0° |
| C1 | C2 | N1 | C3 | 121.7° | 120.1° |
| C1 | C2 | N1 | H2 | 118.3° | 120.0° |
| C1 | C2 | C3 | H2 | 118.3° | 120.0° |
| C1 | C2 | C3 | O1 | 75.5° | 100.0° |
| C1 | C2 | C3 | N2 | 117.6° | 80.0° |
| C2 | C1 | C16 | C17 | 58.7° | 90.0° |
| C2 | C1 | C16 | C21 | 120.4° | 90.3° |
| C2 | C1 | H1 | H1A | 118.9° | 119.9° |
| C1 | C2 | N1 | HN1 | 180.0° | 63.9° |
| C1 | C2 | N1 | HN1A | 60.0° | 60.1° |
| C16 | C1 | C2 | N1 | 176.4° | 65.0° |
| C16 | C1 | C2 | C3 | 63.3° | 175.0° |
| C1 | C16 | C17 | C21 | 179.1° | 179.7° |
| C1 | C16 | C17 | C18 | 179.4° | 180.0° |
| C1 | C16 | C21 | C20 | 176.7° | 179.8° |
| C16 | C1 | H1 | H1A | 118.9° | 120.0° |
| C16 | C1 | C2 | H2 | 56.7° | 55.0° |
| C1 | C16 | C17 | H17 | 0.5° | 0.0° |
| C1 | C16 | C21 | H21 | 3.3° | 0.0° |
| N1 | C2 | C3 | H2 | 119.8° | 120.0° |
| N1 | C2 | C3 | O1 | 46.4° | 20.0° |
| N1 | C2 | C3 | N2 | 120.4° | 160.0° |
| N1 | C2 | C1 | H1 | 63.6° | 175.0° |
| N1 | C2 | C1 | H1A | 56.4° | 55.1° |
| C2 | N1 | HN1 | HN1A | 120.0° | 123.9° |
| C2 | C3 | O1 | N2 | 167.2° | 180.0° |
| C2 | C3 | N2 | C4 | 5.8° | 0.0° |
| C2 | C3 | N2 | C7 | 175.1° | 179.8° |
| C3 | C2 | C1 | H1 | 56.7° | 54.9° |
| C3 | C2 | C1 | H1A | 176.7° | 65.0° |
| C3 | C2 | N1 | HN1 | 58.3° | 176.1° |
| C3 | C2 | N1 | HN1A | 178.3° | 60.0° |
| O1 | C3 | N2 | C4 | 172.1° | 180.0° |
| O1 | C3 | N2 | C7 | 8.8° | 0.3° |
| O1 | C3 | C2 | H2 | 166.2° | 140.0° |
| C3 | N2 | C4 | C7 | 179.1° | 179.8° |
| C3 | N2 | C4 | C5 | 155.5° | 155.9° |
| C3 | N2 | C7 | C6 | 179.2° | 178.9° |
| C3 | N2 | C7 | C8 | 61.1° | 61.6° |
| N2 | C3 | C2 | H2 | 0.6° | 40.0° |
| C3 | N2 | C4 | H4 | 35.5° | 37.0° |
| C3 | N2 | C4 | H4A | 84.5° | 85.3° |
| C3 | N2 | C7 | H7 | 57.3° | 59.5° |
| N2 | C4 | C5 | H4 | 120.0° | 118.9° |
| N2 | C4 | C5 | H4A | 120.0° | 118.8° |
| N2 | C4 | C5 | C6 | 38.3° | 37.0° |
| C4 | N2 | C7 | C6 | 1.7° | 1.3° |
| C4 | N2 | C7 | C8 | 119.8° | 118.2° |
| N2 | C4 | H4 | H4A | 124.2° | 122.3° |
| N2 | C4 | C5 | H5 | 81.7° | 81.1° |
| N2 | C4 | C5 | H5A | 158.3° | 155.1° |
| C4 | N2 | C7 | H7 | 121.8° | 120.7° |
| C7 | N2 | C4 | C5 | 23.6° | 24.3° |
| N2 | C7 | C6 | C5 | 26.4° | 21.9° |
| N2 | C7 | C6 | C8 | 118.7° | 119.4° |
| N2 | C7 | C6 | H7 | 123.0° | 119.4° |
| N2 | C7 | C8 | H7 | 123.6° | 121.1° |
| N2 | C7 | C8 | N3 | 137.6° | 180.0° |
| N2 | C7 | C8 | O2 | 42.0° | 0.0° |
| C7 | N2 | C4 | H4 | 143.6° | 143.2° |
| C7 | N2 | C4 | H4A | 96.4° | 94.5° |
| N2 | C7 | C6 | H6 | 146.3° | 140.4° |
| N2 | C7 | C6 | H6A | 93.7° | 96.5° |
| C4 | C5 | C6 | H5 | 120.0° | 118.0° |
| C4 | C5 | C6 | H5A | 120.0° | 118.1° |
| C4 | C5 | C6 | C7 | 41.4° | 35.3° |
| C5 | C4 | H4 | H4A | 124.2° | 122.2° |
| C4 | C5 | H5 | H5A | 122.8° | 123.9° |
| C4 | C5 | C6 | H6 | 161.4° | 153.8° |
| C4 | C5 | C6 | H6A | 78.6° | 82.9° |
| C5 | C6 | C7 | H6 | 120.0° | 118.4° |
| C5 | C6 | C7 | H6A | 120.0° | 118.4° |
| C5 | C6 | C7 | C8 | 145.0° | 141.3° |
| C6 | C5 | C4 | H4 | 158.4° | 155.9° |
| C6 | C5 | C4 | H4A | 81.7° | 81.8° |
| C6 | C5 | H5 | H5A | 122.8° | 123.9° |
| C5 | C6 | H6 | H6A | 122.6° | 123.3° |
| C5 | C6 | C7 | H7 | 96.6° | 97.5° |
| C6 | C7 | C8 | H7 | 124.0° | 121.1° |
| C6 | C7 | C8 | N3 | 110.1° | 62.1° |
| C6 | C7 | C8 | O2 | 70.3° | 117.8° |
| C7 | C6 | C5 | H5 | 78.6° | 82.7° |
| C7 | C6 | C5 | H5A | 161.4° | 153.4° |
| C7 | C6 | H6 | H6A | 122.5° | 123.1° |
| C7 | C8 | N3 | O2 | 179.6° | 179.9° |
| C7 | C8 | N3 | C9 | 174.4° | 180.0° |
| C8 | C7 | C6 | H6 | 95.0° | 100.2° |
| C8 | C7 | C6 | H6A | 25.0° | 23.0° |
| C7 | C8 | N3 | HN3 | 5.6° | 0.0° |
| C8 | N3 | C9 | HN3 | 180.0° | 179.9° |
| C8 | N3 | C9 | C10 | 117.4° | 180.0° |
| N3 | C8 | C7 | H7 | 14.0° | 59.0° |
| C8 | N3 | C9 | H9 | 122.6° | 60.0° |
| C8 | N3 | C9 | H9A | 2.6° | 60.0° |
| O2 | C8 | N3 | C9 | 6.0° | 0.1° |
| O2 | C8 | C7 | H7 | 165.6° | 121.1° |
| O2 | C8 | N3 | HN3 | 174.0° | 180.0° |
| N3 | C9 | C10 | H9 | 120.0° | 119.9° |
| N3 | C9 | C10 | H9A | 120.0° | 120.0° |
| N3 | C9 | C10 | C11 | 68.7° | 90.0° |
| N3 | C9 | C10 | C15 | 111.8° | 90.3° |
| N3 | C9 | H9 | H9A | 120.0° | 120.0° |
| C9 | C10 | C11 | C15 | 179.6° | 179.7° |
| C9 | C10 | C11 | C12 | 180.0° | 180.0° |
| C9 | C10 | C15 | C14 | 178.9° | 179.8° |
| C10 | C9 | N3 | HN3 | 62.6° | 0.0° |
| C10 | C9 | H9 | H9A | 120.0° | 120.1° |
| C9 | C10 | C11 | H11 | 0.0° | 0.1° |
| C9 | C10 | C15 | H15 | 1.1° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.3° | 0.0° |
| C10 | C11 | C12 | CL1 | 179.6° | 180.0° |
| C11 | C10 | C15 | C14 | 1.5° | 0.5° |
| C11 | C10 | C9 | H9 | 51.4° | 30.0° |
| C11 | C10 | C9 | H9A | 171.3° | 150.0° |
| C11 | C10 | C15 | H15 | 178.5° | 179.7° |
| C15 | C10 | C11 | C12 | 0.4° | 0.3° |
| C10 | C15 | C14 | C13 | 2.4° | 0.5° |
| C10 | C15 | C14 | H15 | 180.0° | 179.7° |
| C15 | C10 | C9 | H9 | 128.2° | 149.7° |
| C15 | C10 | C9 | H9A | 8.2° | 29.7° |
| C15 | C10 | C11 | H11 | 179.6° | 179.8° |
| C10 | C15 | C14 | H14 | 177.6° | 179.8° |
| C11 | C12 | C13 | CL1 | 179.9° | 180.0° |
| C11 | C12 | C13 | C14 | 1.1° | 0.0° |
| C11 | C12 | C13 | H13 | 178.9° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 2.2° | 0.3° |
| C13 | C12 | C11 | H11 | 179.7° | 180.0° |
| C12 | C13 | C14 | H14 | 177.9° | 180.0° |
| CL1 | C12 | C13 | C14 | 178.8° | 180.0° |
| CL1 | C12 | C11 | H11 | 0.4° | 0.0° |
| CL1 | C12 | C13 | H13 | 1.2° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.7° |
| C13 | C14 | C15 | H15 | 177.6° | 179.7° |
| C15 | C14 | C13 | H13 | 177.8° | 179.8° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 2.5° | 0.0° |
| C17 | C16 | C21 | C20 | 4.2° | 0.5° |
| C17 | C16 | C1 | H1 | 178.7° | 30.0° |
| C17 | C16 | C1 | H1A | 61.3° | 150.0° |
| C16 | C17 | C18 | H18 | 177.5° | 180.0° |
| C17 | C16 | C21 | H21 | 175.8° | 179.7° |
| C21 | C16 | C17 | C18 | 1.5° | 0.3° |
| C16 | C21 | C20 | C19 | 7.6° | 0.4° |
| C16 | C21 | C20 | H21 | 180.0° | 179.8° |
| C21 | C16 | C1 | H1 | 0.4° | 149.7° |
| C21 | C16 | C1 | H1A | 119.6° | 29.7° |
| C21 | C16 | C17 | H17 | 178.5° | 179.7° |
| C16 | C21 | C20 | H20 | 172.4° | 179.7° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 6.1° | 0.1° |
| C17 | C18 | C19 | H19 | 173.9° | 180.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 8.4° | 0.1° |
| C19 | C18 | C17 | H17 | 177.5° | 180.0° |
| C18 | C19 | C20 | H20 | 171.6° | 180.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C20 | C19 | C18 | H18 | 173.9° | 179.9° |
| C19 | C20 | C21 | H21 | 172.4° | 179.8° |
| C21 | C20 | C19 | H19 | 171.5° | 179.8° |
| H1 | C1 | C2 | H2 | 176.7° | 65.0° |
| H1A | C1 | C2 | H2 | 63.4° | 175.0° |
| HN1 | N1 | C2 | H2 | 61.7° | 56.1° |
| HN1A | N1 | C2 | H2 | 58.3° | 180.0° |
| H4 | C4 | C5 | H5 | 38.3° | 37.8° |
| H4 | C4 | C5 | H5A | 81.6° | 86.0° |
| H4A | C4 | C5 | H5 | 158.3° | 160.1° |
| H4A | C4 | C5 | H5A | 38.3° | 36.3° |
| H5 | C5 | C6 | H6 | 41.4° | 35.8° |
| H5 | C5 | C6 | H6A | 161.4° | 159.0° |
| H5A | C5 | C6 | H6 | 78.6° | 88.1° |
| H5A | C5 | C6 | H6A | 41.4° | 35.2° |
| H6 | C6 | C7 | H7 | 23.4° | 21.0° |
| H6A | C6 | C7 | H7 | 143.4° | 144.2° |
| HN3 | N3 | C9 | H9 | 57.4° | 120.0° |
| HN3 | N3 | C9 | H9A | 177.4° | 120.0° |
| H13 | C13 | C14 | H14 | 2.1° | 0.1° |
| H14 | C14 | C15 | H15 | 2.4° | 0.0° |
| H17 | C17 | C18 | H18 | 2.5° | 0.0° |
| H18 | C18 | C19 | H19 | 6.1° | 0.0° |
| H19 | C19 | C20 | H20 | 8.5° | 0.1° |
| H20 | C20 | C21 | H21 | 7.6° | 0.1° |
