PRD_000453
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | doub | 1.37Å | 1.40Å | Aromatic |
| C2 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | N2 | sing | 1.36Å | 1.35Å | Aromatic |
| C6 | C7 | sing | 1.53Å | 1.48Å | |
| C6 | C10 | sing | 1.51Å | 1.35Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | N1 | sing | 1.47Å | 1.47Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| N1 | C8 | sing | 1.38Å | 1.36Å | Aromatic |
| N1 | C9 | sing | 1.36Å | 1.35Å | Aromatic |
| C9 | N2 | doub | 1.30Å | 1.33Å | Aromatic |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | O1 | doub | 1.21Å | 1.24Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| N3 | C11 | sing | 1.46Å | 1.34Å | |
| N3 | H10 | sing | 0.97Å | 1.00Å | |
| C11 | C12 | sing | 1.51Å | 1.35Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | O2 | doub | 1.21Å | 1.22Å | |
| N4 | C13 | sing | 1.47Å | 1.46Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| C13 | C15 | sing | 1.53Å | 1.53Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | O3 | doub | 1.21Å | 1.22Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| N5 | C16 | sing | 1.46Å | 1.46Å | |
| N5 | H18 | sing | 0.97Å | 1.00Å | |
| C16 | C17 | sing | 1.51Å | 1.50Å | |
| C16 | C18 | sing | 1.53Å | 1.53Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | O4 | doub | 1.21Å | 1.23Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| N6 | H23 | sing | 0.97Å | 1.00Å | |
| N6 | H24 | sing | 0.97Å | 1.00Å | |
| C10 | N3 | sing | 1.35Å | 1.33Å | |
| N6 | C17 | sing | 1.35Å | 1.33Å | |
| C12 | N4 | sing | 1.35Å | 1.33Å | |
| C14 | N5 | sing | 1.35Å | 1.34Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C1 | C8 | 118.7° | 119.7° |
| C4 | C1 | H1 | 120.6° | 120.1° |
| C1 | C4 | C3 | 121.4° | 120.5° |
| C1 | C4 | H4 | 119.3° | 119.8° |
| C8 | C1 | H1 | 120.6° | 120.2° |
| C1 | C8 | C5 | 119.8° | 119.9° |
| C1 | C8 | N1 | 133.9° | 134.1° |
| C3 | C2 | C5 | 118.0° | 119.9° |
| C3 | C2 | H2 | 121.0° | 120.1° |
| C2 | C3 | C4 | 120.4° | 120.7° |
| C2 | C3 | H3 | 119.8° | 119.7° |
| C5 | C2 | H2 | 121.0° | 120.1° |
| C2 | C5 | C8 | 121.6° | 119.5° |
| C2 | C5 | N2 | 130.7° | 133.6° |
| C4 | C3 | H3 | 119.8° | 119.7° |
| C3 | C4 | H4 | 119.3° | 119.8° |
| C8 | C5 | N2 | 107.7° | 107.0° |
| C5 | C8 | N1 | 106.3° | 106.0° |
| C5 | N2 | C9 | 107.9° | 109.6° |
| C7 | C6 | C10 | 116.5° | 109.5° |
| C7 | C6 | H5 | 107.7° | 109.4° |
| C6 | C7 | N1 | 123.9° | 109.5° |
| C6 | C7 | H6 | 105.8° | 109.5° |
| C6 | C7 | H7 | 105.7° | 109.4° |
| C7 | C6 | H9 | 107.7° | 109.5° |
| C10 | C6 | H5 | 107.7° | 109.5° |
| C6 | C10 | O1 | 120.2° | 120.0° |
| C10 | C6 | H9 | 107.7° | 109.5° |
| C6 | C10 | N3 | 117.8° | 120.0° |
| H5 | C6 | H9 | 109.5° | 109.4° |
| N1 | C7 | H6 | 105.7° | 109.5° |
| N1 | C7 | H7 | 105.8° | 109.4° |
| C7 | N1 | C8 | 135.5° | 126.3° |
| C7 | N1 | C9 | 116.3° | 126.4° |
| H6 | C7 | H7 | 109.5° | 109.5° |
| C8 | N1 | C9 | 108.1° | 107.3° |
| N1 | C9 | N2 | 110.0° | 110.1° |
| N1 | C9 | H8 | 125.0° | 124.9° |
| N2 | C9 | H8 | 125.0° | 125.0° |
| O1 | C10 | N3 | 122.0° | 120.0° |
| C11 | N3 | H10 | 119.0° | 120.1° |
| N3 | C11 | C12 | 121.0° | 109.4° |
| N3 | C11 | H11 | 106.5° | 109.5° |
| N3 | C11 | H12 | 106.5° | 109.5° |
| C11 | N3 | C10 | 122.0° | 120.0° |
| H10 | N3 | C10 | 119.0° | 119.9° |
| C12 | C11 | H11 | 106.5° | 109.5° |
| C12 | C11 | H12 | 106.5° | 109.4° |
| C11 | C12 | O2 | 120.6° | 120.0° |
| C11 | C12 | N4 | 119.4° | 120.0° |
| H11 | C11 | H12 | 109.4° | 109.5° |
| O2 | C12 | N4 | 120.0° | 120.0° |
| C13 | N4 | H13 | 120.7° | 120.0° |
| N4 | C13 | C14 | 111.2° | 109.4° |
| N4 | C13 | C15 | 110.9° | 109.5° |
| N4 | C13 | H14 | 108.8° | 109.5° |
| C13 | N4 | C12 | 118.5° | 120.0° |
| H13 | N4 | C12 | 120.8° | 120.0° |
| C14 | C13 | C15 | 109.8° | 109.5° |
| C14 | C13 | H14 | 108.2° | 109.4° |
| C13 | C14 | O3 | 120.2° | 120.0° |
| C13 | C14 | N5 | 116.9° | 120.0° |
| C15 | C13 | H14 | 107.9° | 109.5° |
| C13 | C15 | H15 | 109.5° | 109.5° |
| C13 | C15 | H16 | 109.5° | 109.4° |
| C13 | C15 | H17 | 109.5° | 109.5° |
| O3 | C14 | N5 | 123.0° | 120.0° |
| H15 | C15 | H16 | 109.4° | 109.4° |
| H15 | C15 | H17 | 109.5° | 109.5° |
| H16 | C15 | H17 | 109.4° | 109.5° |
| C16 | N5 | H18 | 118.7° | 120.0° |
| N5 | C16 | C17 | 111.5° | 109.5° |
| N5 | C16 | C18 | 110.1° | 109.5° |
| N5 | C16 | H19 | 109.8° | 109.5° |
| C16 | N5 | C14 | 122.5° | 120.0° |
| H18 | N5 | C14 | 118.8° | 120.0° |
| C17 | C16 | C18 | 107.2° | 109.5° |
| C17 | C16 | H19 | 109.3° | 109.4° |
| C16 | C17 | O4 | 119.8° | 120.0° |
| C16 | C17 | N6 | 116.7° | 120.0° |
| C18 | C16 | H19 | 108.9° | 109.5° |
| C16 | C18 | H20 | 109.5° | 109.5° |
| C16 | C18 | H21 | 109.5° | 109.5° |
| C16 | C18 | H22 | 109.5° | 109.5° |
| O4 | C17 | N6 | 123.6° | 120.0° |
| H20 | C18 | H21 | 109.5° | 109.4° |
| H20 | C18 | H22 | 109.5° | 109.5° |
| H21 | C18 | H22 | 109.4° | 109.4° |
| H23 | N6 | H24 | 120.0° | 120.0° |
| H23 | N6 | C17 | 120.0° | 120.0° |
| H24 | N6 | C17 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C1 | C8 | H1 | 180.0° | 179.7° |
| C1 | C4 | C3 | C2 | 0.8° | 0.0° |
| C1 | C4 | C3 | H4 | 180.0° | 180.0° |
| C1 | C4 | C3 | H3 | 179.3° | 180.0° |
| C4 | C1 | C8 | C5 | 1.5° | 0.0° |
| C4 | C1 | C8 | N1 | 179.1° | 180.0° |
| C1 | C8 | C5 | C2 | 1.9° | 0.0° |
| C8 | C1 | C4 | C3 | 1.0° | 0.0° |
| C8 | C1 | C4 | H4 | 179.0° | 180.0° |
| C1 | C8 | C5 | N1 | 178.2° | 180.0° |
| C1 | C8 | C5 | N2 | 178.5° | 180.0° |
| C1 | C8 | N1 | C7 | 2.3° | 0.0° |
| C1 | C8 | N1 | C9 | 178.1° | 180.0° |
| H1 | C1 | C4 | C3 | 179.0° | 179.8° |
| H1 | C1 | C4 | H4 | 1.0° | 0.3° |
| H1 | C1 | C8 | C5 | 178.5° | 179.7° |
| H1 | C1 | C8 | N1 | 0.9° | 0.2° |
| C3 | C2 | C5 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | H4 | 179.2° | 180.0° |
| C3 | C2 | C5 | C8 | 1.6° | 0.0° |
| C3 | C2 | C5 | N2 | 178.9° | 180.0° |
| C5 | C2 | C3 | C4 | 1.0° | 0.0° |
| C5 | C2 | C3 | H3 | 179.0° | 180.0° |
| C2 | C5 | C8 | N2 | 179.6° | 180.0° |
| C2 | C5 | C8 | N1 | 179.9° | 180.0° |
| C2 | C5 | N2 | C9 | 179.8° | 180.0° |
| H2 | C2 | C3 | C4 | 179.0° | 180.0° |
| H2 | C2 | C3 | H3 | 1.0° | 0.1° |
| H2 | C2 | C5 | C8 | 178.4° | 179.9° |
| H2 | C2 | C5 | N2 | 1.1° | 0.0° |
| H3 | C3 | C4 | H4 | 0.8° | 0.1° |
| C5 | C8 | N1 | C7 | 179.9° | 180.0° |
| C5 | C8 | N1 | C9 | 0.3° | 0.0° |
| C8 | C5 | N2 | C9 | 0.2° | 0.0° |
| N2 | C5 | C8 | N1 | 0.3° | 0.0° |
| C5 | N2 | C9 | N1 | 0.0° | 0.0° |
| C5 | N2 | C9 | H8 | 180.0° | 179.9° |
| C7 | C6 | C10 | H5 | 121.0° | 120.0° |
| C7 | C6 | C10 | H9 | 121.0° | 120.1° |
| C7 | C6 | H5 | H9 | 116.8° | 120.0° |
| C6 | C7 | N1 | H6 | 122.0° | 120.0° |
| C6 | C7 | N1 | H7 | 122.0° | 119.9° |
| C6 | C7 | H6 | H7 | 113.5° | 120.0° |
| C6 | C7 | N1 | C8 | 3.3° | 85.0° |
| C6 | C7 | N1 | C9 | 176.3° | 95.0° |
| C7 | C6 | C10 | O1 | 2.9° | 0.1° |
| C7 | C6 | C10 | N3 | 178.1° | 180.0° |
| C10 | C6 | H5 | H9 | 116.8° | 120.0° |
| C10 | C6 | C7 | N1 | 150.4° | 180.0° |
| C10 | C6 | C7 | H6 | 87.6° | 60.0° |
| C10 | C6 | C7 | H7 | 28.5° | 60.1° |
| C6 | C10 | O1 | N3 | 179.0° | 179.9° |
| C6 | C10 | N3 | C11 | 163.7° | 180.0° |
| C6 | C10 | N3 | H10 | 16.3° | 0.0° |
| H5 | C6 | C7 | N1 | 88.6° | 60.0° |
| H5 | C6 | C7 | H6 | 33.4° | 60.1° |
| H5 | C6 | C7 | H7 | 149.5° | 179.9° |
| H5 | C6 | C10 | O1 | 123.9° | 120.0° |
| H5 | C6 | C10 | N3 | 57.1° | 60.0° |
| N1 | C7 | H6 | H7 | 113.5° | 120.0° |
| C7 | N1 | C8 | C9 | 179.6° | 180.0° |
| C7 | N1 | C9 | N2 | 179.8° | 180.0° |
| C7 | N1 | C9 | H8 | 0.1° | 0.0° |
| N1 | C7 | C6 | H9 | 29.4° | 60.0° |
| H6 | C7 | N1 | C8 | 118.7° | 35.0° |
| H6 | C7 | N1 | C9 | 61.8° | 144.9° |
| H6 | C7 | C6 | H9 | 151.4° | 180.0° |
| H7 | C7 | N1 | C8 | 125.2° | 155.1° |
| H7 | C7 | N1 | C9 | 54.3° | 24.9° |
| H7 | C7 | C6 | H9 | 92.5° | 60.0° |
| C8 | N1 | C9 | N2 | 0.2° | 0.0° |
| C8 | N1 | C9 | H8 | 179.8° | 180.0° |
| N1 | C9 | N2 | H8 | 180.0° | 180.0° |
| O1 | C10 | C6 | H9 | 118.1° | 120.0° |
| O1 | C10 | N3 | C11 | 17.3° | 0.0° |
| O1 | C10 | N3 | H10 | 162.7° | 179.9° |
| H9 | C6 | C10 | N3 | 60.9° | 60.0° |
| C11 | N3 | H10 | C10 | 180.0° | 179.9° |
| N3 | C11 | C12 | H11 | 121.6° | 120.1° |
| N3 | C11 | C12 | H12 | 121.6° | 119.9° |
| N3 | C11 | H11 | H12 | 114.8° | 120.0° |
| N3 | C11 | C12 | O2 | 0.6° | 0.1° |
| N3 | C11 | C12 | N4 | 178.4° | 180.0° |
| H10 | N3 | C11 | C12 | 64.3° | 0.1° |
| H10 | N3 | C11 | H11 | 57.4° | 119.9° |
| H10 | N3 | C11 | H12 | 174.1° | 120.0° |
| C12 | C11 | H11 | H12 | 114.8° | 120.0° |
| C11 | C12 | O2 | N4 | 179.0° | 179.9° |
| C11 | C12 | N4 | C13 | 147.1° | 179.9° |
| C11 | C12 | N4 | H13 | 32.8° | 0.0° |
| C12 | C11 | N3 | C10 | 115.7° | 180.0° |
| H11 | C11 | C12 | O2 | 122.2° | 120.0° |
| H11 | C11 | N3 | C10 | 122.6° | 60.0° |
| H11 | C11 | C12 | N4 | 56.8° | 59.9° |
| H12 | C11 | C12 | O2 | 121.0° | 120.0° |
| H12 | C11 | N3 | C10 | 5.9° | 60.0° |
| H12 | C11 | C12 | N4 | 60.0° | 60.1° |
| O2 | C12 | N4 | C13 | 31.9° | 0.0° |
| O2 | C12 | N4 | H13 | 148.2° | 179.9° |
| C13 | N4 | H13 | C12 | 180.0° | 179.9° |
| N4 | C13 | C14 | C15 | 123.2° | 120.0° |
| N4 | C13 | C14 | H14 | 119.4° | 120.0° |
| N4 | C13 | C15 | H14 | 119.0° | 120.0° |
| N4 | C13 | C14 | O3 | 24.5° | 0.0° |
| N4 | C13 | C15 | H15 | 180.0° | 60.0° |
| N4 | C13 | C15 | H16 | 60.0° | 180.0° |
| N4 | C13 | C15 | H17 | 60.0° | 60.1° |
| N4 | C13 | C14 | N5 | 155.5° | 180.0° |
| H13 | N4 | C13 | C14 | 99.3° | 25.1° |
| H13 | N4 | C13 | C15 | 23.2° | 94.9° |
| H13 | N4 | C13 | H14 | 141.7° | 145.0° |
| C14 | C13 | C15 | H14 | 117.7° | 120.0° |
| C13 | C14 | O3 | N5 | 179.9° | 180.0° |
| C14 | C13 | C15 | H15 | 56.7° | 59.9° |
| C14 | C13 | C15 | H16 | 176.7° | 60.0° |
| C14 | C13 | C15 | H17 | 63.3° | 180.0° |
| C13 | C14 | N5 | C16 | 179.3° | 180.0° |
| C13 | C14 | N5 | H18 | 0.7° | 0.0° |
| C14 | C13 | N4 | C12 | 80.7° | 155.0° |
| C15 | C13 | C14 | O3 | 98.7° | 120.0° |
| C13 | C15 | H15 | H16 | 120.0° | 119.9° |
| C13 | C15 | H15 | H17 | 120.0° | 120.0° |
| C13 | C15 | H16 | H17 | 120.0° | 120.0° |
| C15 | C13 | N4 | C12 | 156.8° | 85.0° |
| C15 | C13 | C14 | N5 | 81.4° | 60.0° |
| H14 | C13 | C14 | O3 | 143.8° | 120.0° |
| H14 | C13 | C15 | H15 | 61.0° | 179.9° |
| H14 | C13 | C15 | H16 | 59.0° | 60.0° |
| H14 | C13 | C15 | H17 | 179.0° | 60.0° |
| H14 | C13 | N4 | C12 | 38.3° | 35.1° |
| H14 | C13 | C14 | N5 | 36.1° | 60.0° |
| O3 | C14 | N5 | C16 | 0.7° | 0.0° |
| O3 | C14 | N5 | H18 | 179.3° | 180.0° |
| H15 | C15 | H16 | H17 | 120.0° | 120.1° |
| C16 | N5 | H18 | C14 | 180.0° | 180.0° |
| N5 | C16 | C17 | C18 | 120.6° | 120.0° |
| N5 | C16 | C17 | H19 | 121.6° | 120.0° |
| N5 | C16 | C18 | H19 | 120.5° | 120.1° |
| N5 | C16 | C17 | O4 | 39.9° | 0.0° |
| N5 | C16 | C18 | H20 | 180.0° | 60.0° |
| N5 | C16 | C18 | H21 | 60.0° | 180.0° |
| N5 | C16 | C18 | H22 | 60.0° | 60.1° |
| N5 | C16 | C17 | N6 | 140.4° | 180.0° |
| H18 | N5 | C16 | C17 | 125.2° | 25.0° |
| H18 | N5 | C16 | C18 | 6.4° | 95.0° |
| H18 | N5 | C16 | H19 | 113.5° | 144.9° |
| C17 | C16 | C18 | H19 | 118.1° | 120.0° |
| C16 | C17 | O4 | N6 | 179.7° | 180.0° |
| C17 | C16 | C18 | H20 | 58.6° | 60.0° |
| C17 | C16 | C18 | H21 | 178.6° | 60.0° |
| C17 | C16 | C18 | H22 | 61.4° | 180.0° |
| C16 | C17 | N6 | H23 | 179.7° | 0.0° |
| C16 | C17 | N6 | H24 | 0.3° | 180.0° |
| C17 | C16 | N5 | C14 | 54.8° | 155.0° |
| C18 | C16 | C17 | O4 | 80.6° | 120.0° |
| C16 | C18 | H20 | H21 | 120.0° | 120.0° |
| C16 | C18 | H20 | H22 | 120.0° | 120.1° |
| C16 | C18 | H21 | H22 | 120.0° | 120.0° |
| C18 | C16 | C17 | N6 | 99.1° | 60.0° |
| C18 | C16 | N5 | C14 | 173.6° | 85.0° |
| H19 | C16 | C17 | O4 | 161.5° | 120.0° |
| H19 | C16 | C18 | H20 | 59.5° | 179.9° |
| H19 | C16 | C18 | H21 | 60.5° | 60.0° |
| H19 | C16 | C18 | H22 | 179.5° | 60.0° |
| H19 | C16 | C17 | N6 | 18.8° | 60.0° |
| H19 | C16 | N5 | C14 | 66.4° | 35.0° |
| O4 | C17 | N6 | H23 | 0.0° | 180.0° |
| O4 | C17 | N6 | H24 | 180.0° | 0.0° |
| H20 | C18 | H21 | H22 | 120.0° | 119.9° |
| H23 | N6 | H24 | C17 | 180.0° | 180.0° |
