PRD_002227
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C5 | doub | 1.22Å | 1.20Å | |
| C5 | C4 | sing | 1.47Å | 1.47Å | |
| C5 | N1 | sing | 1.35Å | 1.30Å | |
| C4 | C3 | doub | 1.33Å | 1.51Å | |
| N1 | C2 | sing | 1.47Å | 1.44Å | |
| C3 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C1 | sing | 1.51Å | 1.48Å | |
| C1 | O1 | doub | 1.21Å | 1.20Å | |
| C1 | N2 | sing | 1.35Å | 1.31Å | |
| N6 | C13 | doub | 1.30Å | 1.24Å | |
| N2 | C6 | sing | 1.46Å | 1.44Å | |
| O3 | C7 | doub | 1.21Å | 1.19Å | |
| C13 | N4 | sing | 1.37Å | 1.31Å | |
| C13 | N5 | sing | 1.38Å | 1.30Å | |
| N4 | C12 | sing | 1.46Å | 1.44Å | |
| C6 | C7 | sing | 1.51Å | 1.50Å | |
| C7 | N3 | sing | 1.35Å | 1.30Å | |
| C11 | C12 | sing | 1.53Å | 1.50Å | |
| C11 | C10 | sing | 1.53Å | 1.50Å | |
| N3 | C8 | sing | 1.46Å | 1.44Å | |
| C8 | C10 | sing | 1.53Å | 1.51Å | |
| C8 | C9 | sing | 1.51Å | 1.46Å | |
| O4 | C9 | doub | 1.21Å | 1.20Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| N4 | H17 | sing | 0.97Å | 1.00Å | |
| N5 | H18 | sing | 0.97Å | 1.00Å | |
| N5 | H19 | sing | 0.97Å | 1.00Å | |
| N6 | H20 | sing | 0.97Å | 1.00Å | |
| N3 | H9 | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C5 | C4 | 121.5° | 125.0° |
| O2 | C5 | N1 | 126.6° | 125.1° |
| C4 | C5 | N1 | 111.9° | 110.0° |
| C5 | C4 | C3 | 101.6° | 109.8° |
| C5 | C4 | H4 | 129.2° | 125.1° |
| C5 | N1 | C2 | 115.1° | 107.4° |
| C5 | N1 | H2 | 122.5° | 126.3° |
| C4 | C3 | C2 | 109.5° | 107.0° |
| C4 | C3 | H3 | 125.2° | 126.5° |
| C3 | C4 | H4 | 129.2° | 125.1° |
| N1 | C2 | C3 | 101.2° | 105.9° |
| N1 | C2 | C1 | 112.5° | 110.2° |
| N1 | C2 | H1 | 112.1° | 110.2° |
| C2 | N1 | H2 | 122.5° | 126.3° |
| C3 | C2 | C1 | 108.0° | 110.1° |
| C3 | C2 | H1 | 111.0° | 110.2° |
| C2 | C3 | H3 | 125.2° | 126.5° |
| C2 | C1 | O1 | 118.9° | 120.0° |
| C2 | C1 | N2 | 118.2° | 120.0° |
| C1 | C2 | H1 | 111.5° | 110.1° |
| O1 | C1 | N2 | 122.9° | 120.0° |
| C1 | N2 | C6 | 124.6° | 120.0° |
| C1 | N2 | H5 | 117.7° | 120.0° |
| N6 | C13 | N4 | 119.9° | 120.0° |
| N6 | C13 | N5 | 120.0° | 120.0° |
| C13 | N6 | H20 | 112.0° | 120.0° |
| N2 | C6 | C7 | 107.5° | 109.5° |
| N2 | C6 | H6 | 110.0° | 109.5° |
| N2 | C6 | H7 | 110.0° | 109.5° |
| C6 | N2 | H5 | 117.7° | 120.0° |
| O3 | C7 | C6 | 119.8° | 120.0° |
| O3 | C7 | N3 | 122.0° | 120.0° |
| N4 | C13 | N5 | 120.1° | 120.0° |
| C13 | N4 | C12 | 124.2° | 120.0° |
| C13 | N4 | H17 | 117.9° | 120.0° |
| C13 | N5 | H18 | 120.0° | 119.9° |
| C13 | N5 | H19 | 120.0° | 120.0° |
| N4 | C12 | C11 | 109.1° | 109.5° |
| N4 | C12 | H15 | 109.6° | 109.5° |
| N4 | C12 | H16 | 109.6° | 109.5° |
| C12 | N4 | H17 | 117.9° | 120.0° |
| C6 | C7 | N3 | 118.2° | 120.0° |
| C7 | C6 | H6 | 109.9° | 109.4° |
| C7 | C6 | H7 | 109.9° | 109.5° |
| C7 | N3 | C8 | 121.6° | 120.0° |
| C7 | N3 | H9 | 119.2° | 119.9° |
| C12 | C11 | C10 | 112.0° | 109.5° |
| C11 | C12 | H15 | 109.6° | 109.4° |
| C11 | C12 | H16 | 109.6° | 109.5° |
| C12 | C11 | H13 | 108.8° | 109.4° |
| C12 | C11 | H14 | 108.8° | 109.5° |
| C11 | C10 | C8 | 111.6° | 109.5° |
| C11 | C10 | H11 | 108.9° | 109.4° |
| C11 | C10 | H12 | 109.0° | 109.5° |
| C10 | C11 | H13 | 108.8° | 109.4° |
| C10 | C11 | H14 | 108.8° | 109.5° |
| N3 | C8 | C10 | 105.2° | 109.5° |
| N3 | C8 | C9 | 115.6° | 109.5° |
| N3 | C8 | H10 | 108.5° | 109.5° |
| C8 | N3 | H9 | 119.2° | 120.0° |
| C10 | C8 | C9 | 111.1° | 109.5° |
| C8 | C10 | H11 | 108.9° | 109.5° |
| C8 | C10 | H12 | 108.9° | 109.5° |
| C10 | C8 | H10 | 107.6° | 109.5° |
| C8 | C9 | O4 | 120.9° | 120.0° |
| C8 | C9 | H8 | 119.6° | 120.0° |
| C9 | C8 | H10 | 108.3° | 109.4° |
| O4 | C9 | H8 | 119.6° | 120.0° |
| H11 | C10 | H12 | 109.5° | 109.4° |
| H15 | C12 | H16 | 109.5° | 109.4° |
| H13 | C11 | H14 | 109.5° | 109.5° |
| H18 | N5 | H19 | 120.0° | 120.1° |
| H6 | C6 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C5 | C4 | N1 | 178.7° | 179.9° |
| O2 | C5 | C4 | C3 | 170.9° | 179.9° |
| O2 | C5 | N1 | C2 | 170.1° | 179.9° |
| O2 | C5 | N1 | H2 | 9.9° | 0.0° |
| O2 | C5 | C4 | H4 | 9.1° | 0.1° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C4 | C5 | N1 | C2 | 8.6° | 0.0° |
| C5 | C4 | C3 | C2 | 4.6° | 0.0° |
| C4 | C5 | N1 | H2 | 171.4° | 180.0° |
| C5 | C4 | C3 | H3 | 175.4° | 180.0° |
| N1 | C5 | C4 | C3 | 7.9° | 0.0° |
| C5 | N1 | C2 | H2 | 180.0° | 179.9° |
| C5 | N1 | C2 | C3 | 4.9° | 0.0° |
| C5 | N1 | C2 | C1 | 110.2° | 119.1° |
| C5 | N1 | C2 | H1 | 123.3° | 119.2° |
| N1 | C5 | C4 | H4 | 172.2° | 180.0° |
| C4 | C3 | C2 | N1 | 0.4° | 0.0° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 118.8° | 119.1° |
| C4 | C3 | C2 | H1 | 118.7° | 119.2° |
| N1 | C2 | C3 | C1 | 118.4° | 119.1° |
| N1 | C2 | C3 | H1 | 119.1° | 119.2° |
| N1 | C2 | C1 | H1 | 126.9° | 121.8° |
| N1 | C2 | C1 | O1 | 69.4° | 1.1° |
| N1 | C2 | C1 | N2 | 110.9° | 179.2° |
| N1 | C2 | C3 | H3 | 179.6° | 179.9° |
| C3 | C2 | C1 | H1 | 122.2° | 121.8° |
| C3 | C2 | C1 | O1 | 41.5° | 117.5° |
| C3 | C2 | C1 | N2 | 138.2° | 62.8° |
| C3 | C2 | N1 | H2 | 175.1° | 179.9° |
| C2 | C3 | C4 | H4 | 175.4° | 180.0° |
| C2 | C1 | O1 | N2 | 179.7° | 179.7° |
| C2 | C1 | N2 | C6 | 178.9° | 179.7° |
| C2 | C1 | N2 | H5 | 1.1° | 0.3° |
| C1 | C2 | N1 | H2 | 69.8° | 60.8° |
| C1 | C2 | C3 | H3 | 61.2° | 60.9° |
| O1 | C1 | N2 | C6 | 1.4° | 0.0° |
| O1 | C1 | N2 | H5 | 178.6° | 180.0° |
| O1 | C1 | C2 | H1 | 163.7° | 120.7° |
| C1 | N2 | C6 | H5 | 180.0° | 179.9° |
| C1 | N2 | C6 | C7 | 60.3° | 180.0° |
| C1 | N2 | C6 | H6 | 59.4° | 60.0° |
| C1 | N2 | C6 | H7 | 180.0° | 60.0° |
| N2 | C1 | C2 | H1 | 16.0° | 59.0° |
| N6 | C13 | N4 | N5 | 179.2° | 180.0° |
| N6 | C13 | N4 | C12 | 176.1° | 0.0° |
| N6 | C13 | N4 | H17 | 3.9° | 180.0° |
| N6 | C13 | N5 | H18 | 179.2° | 180.0° |
| N6 | C13 | N5 | H19 | 0.8° | 0.0° |
| N2 | C6 | C7 | O3 | 30.3° | 0.1° |
| N2 | C6 | C7 | H6 | 119.7° | 120.0° |
| N2 | C6 | C7 | H7 | 119.7° | 120.0° |
| N2 | C6 | C7 | N3 | 149.3° | 180.0° |
| N2 | C6 | H6 | H7 | 120.9° | 120.0° |
| O3 | C7 | C6 | N3 | 179.6° | 179.9° |
| O3 | C7 | N3 | C8 | 0.2° | 0.1° |
| O3 | C7 | N3 | H9 | 179.8° | 180.0° |
| O3 | C7 | C6 | H6 | 150.0° | 120.0° |
| O3 | C7 | C6 | H7 | 89.4° | 119.9° |
| C13 | N4 | C12 | H17 | 180.0° | 180.0° |
| C13 | N4 | C12 | C11 | 167.7° | 180.0° |
| C13 | N4 | C12 | H15 | 47.7° | 60.0° |
| C13 | N4 | C12 | H16 | 72.4° | 60.0° |
| N4 | C13 | N5 | H18 | 0.0° | 0.0° |
| N4 | C13 | N5 | H19 | 180.0° | 180.0° |
| N4 | C13 | N6 | H20 | 179.2° | 180.0° |
| N5 | C13 | N4 | C12 | 3.1° | 180.0° |
| N5 | C13 | N4 | H17 | 176.9° | 0.0° |
| C13 | N5 | H18 | H19 | 180.0° | 180.0° |
| N5 | C13 | N6 | H20 | 0.0° | 0.0° |
| N4 | C12 | C11 | H15 | 120.0° | 120.0° |
| N4 | C12 | C11 | H16 | 119.9° | 120.1° |
| N4 | C12 | C11 | C10 | 170.1° | 180.0° |
| N4 | C12 | H15 | H16 | 120.2° | 120.1° |
| N4 | C12 | C11 | H13 | 49.7° | 60.0° |
| N4 | C12 | C11 | H14 | 69.5° | 60.0° |
| C6 | C7 | N3 | C8 | 179.8° | 180.0° |
| C6 | C7 | N3 | H9 | 0.2° | 0.1° |
| C7 | C6 | H6 | H7 | 120.9° | 120.0° |
| C7 | C6 | N2 | H5 | 119.7° | 0.1° |
| C7 | N3 | C8 | H9 | 180.0° | 179.9° |
| C7 | N3 | C8 | C10 | 135.7° | 154.9° |
| C7 | N3 | C8 | C9 | 101.3° | 85.0° |
| C7 | N3 | C8 | H10 | 20.7° | 35.0° |
| N3 | C7 | C6 | H6 | 29.5° | 60.1° |
| N3 | C7 | C6 | H7 | 91.0° | 60.0° |
| C12 | C11 | C10 | H13 | 120.4° | 119.9° |
| C12 | C11 | C10 | H14 | 120.4° | 120.1° |
| C12 | C11 | C10 | C8 | 166.8° | 180.0° |
| C12 | C11 | C10 | H11 | 72.9° | 60.0° |
| C12 | C11 | C10 | H12 | 46.5° | 59.9° |
| C11 | C12 | H15 | H16 | 120.2° | 119.9° |
| C12 | C11 | H13 | H14 | 118.8° | 120.0° |
| C11 | C12 | N4 | H17 | 12.4° | 0.0° |
| C11 | C10 | C8 | N3 | 87.4° | 65.0° |
| C11 | C10 | C8 | H11 | 120.3° | 120.0° |
| C11 | C10 | C8 | H12 | 120.3° | 120.1° |
| C11 | C10 | C8 | C9 | 146.8° | 175.0° |
| C11 | C10 | H11 | H12 | 119.1° | 120.0° |
| C10 | C11 | C12 | H15 | 69.9° | 60.0° |
| C10 | C11 | C12 | H16 | 50.2° | 59.9° |
| C11 | C10 | C8 | H10 | 28.3° | 55.0° |
| C10 | C11 | H13 | H14 | 118.8° | 120.0° |
| N3 | C8 | C10 | C9 | 125.9° | 120.0° |
| N3 | C8 | C10 | H10 | 115.6° | 120.0° |
| N3 | C8 | C9 | H10 | 122.1° | 120.0° |
| N3 | C8 | C9 | O4 | 55.9° | 0.1° |
| N3 | C8 | C10 | H11 | 152.3° | 55.0° |
| N3 | C8 | C10 | H12 | 33.0° | 175.0° |
| N3 | C8 | C9 | H8 | 124.1° | 180.0° |
| C10 | C8 | C9 | H10 | 118.1° | 120.0° |
| C10 | C8 | C9 | O4 | 175.8° | 120.0° |
| C8 | C10 | H11 | H12 | 119.0° | 120.0° |
| C10 | C8 | C9 | H8 | 4.2° | 59.9° |
| C8 | C10 | C11 | H13 | 46.4° | 60.1° |
| C8 | C10 | C11 | H14 | 72.8° | 60.0° |
| C10 | C8 | N3 | H9 | 44.4° | 25.0° |
| C8 | C9 | O4 | H8 | 180.0° | 179.9° |
| C9 | C8 | C10 | H11 | 26.5° | 65.0° |
| C9 | C8 | C10 | H12 | 92.9° | 54.9° |
| C9 | C8 | N3 | H9 | 78.7° | 95.1° |
| O4 | C9 | C8 | H10 | 66.1° | 120.0° |
| H11 | C10 | C8 | H10 | 92.0° | 175.0° |
| H11 | C10 | C11 | H13 | 166.7° | 179.9° |
| H11 | C10 | C11 | H14 | 47.5° | 60.0° |
| H12 | C10 | C8 | H10 | 148.6° | 65.0° |
| H12 | C10 | C11 | H13 | 73.9° | 60.0° |
| H12 | C10 | C11 | H14 | 166.9° | 180.0° |
| H15 | C12 | C11 | H13 | 169.7° | 179.9° |
| H15 | C12 | C11 | H14 | 50.5° | 60.0° |
| H15 | C12 | N4 | H17 | 132.3° | 119.9° |
| H16 | C12 | C11 | H13 | 70.2° | 60.0° |
| H16 | C12 | C11 | H14 | 170.6° | 180.0° |
| H16 | C12 | N4 | H17 | 107.6° | 120.0° |
| H8 | C9 | C8 | H10 | 113.9° | 60.0° |
| H10 | C8 | N3 | H9 | 159.4° | 145.0° |
| H6 | C6 | N2 | H5 | 120.6° | 120.0° |
| H7 | C6 | N2 | H5 | 0.0° | 120.0° |
| H1 | C2 | N1 | H2 | 56.7° | 60.9° |
| H1 | C2 | C3 | H3 | 61.2° | 60.8° |
| H3 | C3 | C4 | H4 | 4.6° | 0.1° |
