PRD_002092
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.40Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C1 | C3 | sing | 1.53Å | 1.52Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.22Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| N2 | C4 | sing | 1.47Å | 1.41Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C4 | C5 | sing | 1.51Å | 1.53Å | |
| C4 | C6 | sing | 1.53Å | 1.52Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | O2 | doub | 1.21Å | 1.21Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | BR1 | sing | 1.89Å | 1.91Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | BR2 | sing | 1.89Å | 1.91Å | |
| C12 | O3 | sing | 1.36Å | 1.42Å | |
| O3 | H13 | sing | 0.97Å | 0.95Å | |
| N3 | C13 | sing | 1.47Å | 1.45Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| C13 | C15 | sing | 1.53Å | 1.49Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | O4 | doub | 1.21Å | 1.26Å | |
| C14 | O5 | sing | 1.34Å | 1.25Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| O5 | H19 | sing | 0.97Å | 0.95Å | |
| C2 | N2 | sing | 1.35Å | 1.44Å | |
| C5 | N3 | sing | 1.35Å | 1.42Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 109.5° | 111.0° |
| C1 | N1 | H2 | 109.5° | 111.0° |
| N1 | C1 | C2 | 109.5° | 109.5° |
| N1 | C1 | C3 | 109.5° | 109.5° |
| N1 | C1 | H3 | 110.3° | 109.5° |
| H1 | N1 | H2 | 109.5° | 110.9° |
| C2 | C1 | C3 | 110.5° | 109.5° |
| C2 | C1 | H3 | 108.5° | 109.5° |
| C1 | C2 | O1 | 120.2° | 120.0° |
| C1 | C2 | N2 | 119.2° | 120.0° |
| C3 | C1 | H3 | 108.6° | 109.5° |
| C1 | C3 | H4 | 109.5° | 109.5° |
| C1 | C3 | H5 | 109.4° | 109.4° |
| C1 | C3 | H6 | 109.5° | 109.4° |
| O1 | C2 | N2 | 120.6° | 120.0° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H4 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.4° |
| C4 | N2 | H7 | 118.5° | 120.0° |
| N2 | C4 | C5 | 108.0° | 109.5° |
| N2 | C4 | C6 | 108.5° | 109.5° |
| N2 | C4 | H8 | 112.2° | 109.5° |
| C4 | N2 | C2 | 123.0° | 119.9° |
| H7 | N2 | C2 | 118.5° | 120.0° |
| C5 | C4 | C6 | 107.0° | 109.5° |
| C5 | C4 | H8 | 110.4° | 109.4° |
| C4 | C5 | O2 | 119.1° | 120.0° |
| C4 | C5 | N3 | 122.1° | 120.0° |
| C6 | C4 | H8 | 110.5° | 109.5° |
| C4 | C6 | C7 | 112.9° | 109.5° |
| C4 | C6 | H9 | 108.6° | 109.5° |
| C4 | C6 | H10 | 108.6° | 109.5° |
| O2 | C5 | N3 | 118.8° | 120.0° |
| C7 | C6 | H9 | 108.6° | 109.5° |
| C7 | C6 | H10 | 108.6° | 109.4° |
| C6 | C7 | C8 | 120.0° | 119.9° |
| C6 | C7 | C10 | 120.7° | 120.0° |
| H9 | C6 | H10 | 109.5° | 109.5° |
| C8 | C7 | C10 | 119.3° | 120.1° |
| C7 | C8 | C9 | 119.9° | 120.1° |
| C7 | C8 | H11 | 120.1° | 120.0° |
| C7 | C10 | C11 | 121.1° | 120.1° |
| C7 | C10 | H12 | 119.5° | 120.0° |
| C9 | C8 | H11 | 120.0° | 120.0° |
| C8 | C9 | C12 | 120.4° | 119.9° |
| C8 | C9 | BR1 | 119.7° | 120.0° |
| C12 | C9 | BR1 | 120.0° | 120.0° |
| C9 | C12 | C11 | 119.8° | 119.9° |
| C9 | C12 | O3 | 120.4° | 120.0° |
| C11 | C10 | H12 | 119.5° | 120.0° |
| C10 | C11 | C12 | 119.5° | 119.9° |
| C10 | C11 | BR2 | 119.7° | 120.1° |
| C12 | C11 | BR2 | 120.8° | 120.0° |
| C11 | C12 | O3 | 119.8° | 120.1° |
| C12 | O3 | H13 | 109.5° | 114.0° |
| C13 | N3 | H14 | 121.2° | 119.9° |
| N3 | C13 | C14 | 110.5° | 109.5° |
| N3 | C13 | C15 | 109.8° | 109.5° |
| N3 | C13 | H15 | 109.5° | 109.5° |
| C13 | N3 | C5 | 117.7° | 120.0° |
| H14 | N3 | C5 | 121.1° | 120.0° |
| C14 | C13 | C15 | 109.2° | 109.4° |
| C14 | C13 | H15 | 108.8° | 109.5° |
| C13 | C14 | O4 | 118.5° | 120.0° |
| C13 | C14 | O5 | 118.7° | 120.0° |
| C15 | C13 | H15 | 109.0° | 109.4° |
| C13 | C15 | H16 | 109.5° | 109.5° |
| C13 | C15 | H17 | 109.5° | 109.5° |
| C13 | C15 | H18 | 109.5° | 109.4° |
| O4 | C14 | O5 | 122.8° | 120.1° |
| C14 | O5 | H19 | 109.5° | 116.9° |
| H16 | C15 | H17 | 109.5° | 109.5° |
| H16 | C15 | H18 | 109.4° | 109.5° |
| H17 | C15 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | H2 | 120.0° | 123.9° |
| N1 | C1 | C2 | C3 | 120.7° | 120.0° |
| N1 | C1 | C2 | H3 | 120.4° | 120.0° |
| N1 | C1 | C3 | H3 | 120.4° | 120.0° |
| N1 | C1 | C2 | O1 | 87.2° | 0.1° |
| N1 | C1 | C3 | H4 | 180.0° | 180.0° |
| N1 | C1 | C3 | H5 | 60.0° | 60.0° |
| N1 | C1 | C3 | H6 | 60.0° | 59.9° |
| N1 | C1 | C2 | N2 | 92.8° | 180.0° |
| H1 | N1 | C1 | C2 | 180.0° | 179.9° |
| H1 | N1 | C1 | C3 | 58.7° | 60.0° |
| H1 | N1 | C1 | H3 | 60.7° | 60.0° |
| H2 | N1 | C1 | C2 | 60.0° | 56.1° |
| H2 | N1 | C1 | C3 | 178.7° | 176.1° |
| H2 | N1 | C1 | H3 | 59.3° | 63.9° |
| C2 | C1 | C3 | H3 | 118.9° | 120.0° |
| C1 | C2 | O1 | N2 | 179.9° | 179.9° |
| C2 | C1 | C3 | H4 | 59.3° | 60.0° |
| C2 | C1 | C3 | H5 | 179.3° | 180.0° |
| C2 | C1 | C3 | H6 | 60.7° | 60.1° |
| C1 | C2 | N2 | C4 | 179.7° | 180.0° |
| C1 | C2 | N2 | H7 | 0.2° | 0.0° |
| C3 | C1 | C2 | O1 | 33.5° | 120.0° |
| C1 | C3 | H4 | H5 | 120.0° | 120.0° |
| C1 | C3 | H4 | H6 | 120.0° | 120.0° |
| C1 | C3 | H5 | H6 | 120.0° | 119.9° |
| C3 | C1 | C2 | N2 | 146.6° | 60.0° |
| H3 | C1 | C2 | O1 | 152.5° | 120.0° |
| H3 | C1 | C3 | H4 | 59.6° | 60.0° |
| H3 | C1 | C3 | H5 | 60.4° | 60.0° |
| H3 | C1 | C3 | H6 | 179.6° | 179.9° |
| H3 | C1 | C2 | N2 | 27.6° | 60.0° |
| O1 | C2 | N2 | C4 | 0.3° | 0.0° |
| O1 | C2 | N2 | H7 | 179.7° | 179.9° |
| H4 | C3 | H5 | H6 | 120.0° | 120.1° |
| C4 | N2 | H7 | C2 | 180.0° | 180.0° |
| N2 | C4 | C5 | C6 | 116.6° | 120.0° |
| N2 | C4 | C5 | H8 | 123.1° | 120.0° |
| N2 | C4 | C6 | H8 | 123.4° | 120.0° |
| N2 | C4 | C5 | O2 | 0.1° | 20.0° |
| N2 | C4 | C6 | C7 | 36.7° | 65.0° |
| N2 | C4 | C6 | H9 | 157.2° | 55.0° |
| N2 | C4 | C6 | H10 | 83.8° | 175.1° |
| N2 | C4 | C5 | N3 | 179.2° | 160.0° |
| H7 | N2 | C4 | C5 | 99.4° | 120.0° |
| H7 | N2 | C4 | C6 | 16.3° | 120.0° |
| H7 | N2 | C4 | H8 | 138.7° | 0.0° |
| C5 | C4 | C6 | H8 | 120.3° | 120.0° |
| C4 | C5 | O2 | N3 | 179.1° | 180.0° |
| C5 | C4 | C6 | C7 | 79.6° | 175.0° |
| C5 | C4 | C6 | H9 | 40.9° | 65.0° |
| C5 | C4 | C6 | H10 | 159.9° | 55.0° |
| C4 | C5 | N3 | C13 | 179.5° | 180.0° |
| C4 | C5 | N3 | H14 | 0.5° | 0.0° |
| C5 | C4 | N2 | C2 | 80.6° | 60.0° |
| C6 | C4 | C5 | O2 | 116.5° | 100.0° |
| C4 | C6 | C7 | H9 | 120.5° | 120.0° |
| C4 | C6 | C7 | H10 | 120.5° | 120.0° |
| C4 | C6 | H9 | H10 | 118.4° | 120.0° |
| C4 | C6 | C7 | C8 | 130.9° | 90.0° |
| C4 | C6 | C7 | C10 | 49.5° | 90.3° |
| C6 | C4 | N2 | C2 | 163.8° | 60.0° |
| C6 | C4 | C5 | N3 | 62.6° | 80.0° |
| H8 | C4 | C5 | O2 | 123.2° | 140.0° |
| H8 | C4 | C6 | C7 | 160.2° | 55.0° |
| H8 | C4 | C6 | H9 | 79.3° | 175.0° |
| H8 | C4 | C6 | H10 | 39.6° | 64.9° |
| H8 | C4 | N2 | C2 | 41.4° | 180.0° |
| H8 | C4 | C5 | N3 | 57.7° | 40.0° |
| O2 | C5 | N3 | C13 | 0.4° | 0.0° |
| O2 | C5 | N3 | H14 | 179.6° | 180.0° |
| C7 | C6 | H9 | H10 | 118.5° | 120.0° |
| C6 | C7 | C8 | C10 | 179.7° | 179.7° |
| C6 | C7 | C8 | C9 | 180.0° | 180.0° |
| C6 | C7 | C8 | H11 | 0.0° | 0.0° |
| C6 | C7 | C10 | C11 | 179.8° | 180.0° |
| C6 | C7 | C10 | H12 | 0.2° | 0.1° |
| H9 | C6 | C7 | C8 | 108.6° | 30.0° |
| H9 | C6 | C7 | C10 | 71.0° | 149.7° |
| H10 | C6 | C7 | C8 | 10.4° | 150.0° |
| H10 | C6 | C7 | C10 | 170.0° | 29.7° |
| C7 | C8 | C9 | H11 | 180.0° | 180.0° |
| C7 | C8 | C9 | C12 | 0.0° | 0.0° |
| C7 | C8 | C9 | BR1 | 180.0° | 179.9° |
| C8 | C7 | C10 | C11 | 0.5° | 0.3° |
| C8 | C7 | C10 | H12 | 179.5° | 179.7° |
| C10 | C7 | C8 | C9 | 0.3° | 0.3° |
| C10 | C7 | C8 | H11 | 179.7° | 179.8° |
| C7 | C10 | C11 | H12 | 180.0° | 179.9° |
| C7 | C10 | C11 | C12 | 0.5° | 0.1° |
| C7 | C10 | C11 | BR2 | 179.8° | 180.0° |
| C8 | C9 | C12 | BR1 | 180.0° | 179.9° |
| C8 | C9 | C12 | C11 | 0.1° | 0.3° |
| C8 | C9 | C12 | O3 | 180.0° | 180.0° |
| H11 | C8 | C9 | C12 | 180.0° | 180.0° |
| H11 | C8 | C9 | BR1 | 0.0° | 0.0° |
| C9 | C12 | C11 | C10 | 0.2° | 0.3° |
| C9 | C12 | C11 | O3 | 180.0° | 179.7° |
| C9 | C12 | C11 | BR2 | 180.0° | 179.7° |
| C9 | C12 | O3 | H13 | 180.0° | 90.0° |
| BR1 | C9 | C12 | C11 | 180.0° | 179.8° |
| BR1 | C9 | C12 | O3 | 0.0° | 0.0° |
| C10 | C11 | C12 | BR2 | 179.8° | 180.0° |
| C10 | C11 | C12 | O3 | 179.8° | 179.9° |
| H12 | C10 | C11 | C12 | 179.5° | 180.0° |
| H12 | C10 | C11 | BR2 | 0.2° | 0.1° |
| C11 | C12 | O3 | H13 | 0.1° | 89.7° |
| BR2 | C11 | C12 | O3 | 0.0° | 0.0° |
| C13 | N3 | H14 | C5 | 180.0° | 180.0° |
| N3 | C13 | C14 | C15 | 120.9° | 120.0° |
| N3 | C13 | C14 | H15 | 120.3° | 120.0° |
| N3 | C13 | C15 | H15 | 119.9° | 120.0° |
| N3 | C13 | C14 | O4 | 49.6° | 0.0° |
| N3 | C13 | C14 | O5 | 129.7° | 180.0° |
| N3 | C13 | C15 | H16 | 180.0° | 60.0° |
| N3 | C13 | C15 | H17 | 60.0° | 180.0° |
| N3 | C13 | C15 | H18 | 60.0° | 60.0° |
| H14 | N3 | C13 | C14 | 52.3° | 25.0° |
| H14 | N3 | C13 | C15 | 68.2° | 95.0° |
| H14 | N3 | C13 | H15 | 172.2° | 145.0° |
| C14 | C13 | C15 | H15 | 118.7° | 120.0° |
| C13 | C14 | O4 | O5 | 179.2° | 180.0° |
| C14 | C13 | C15 | H16 | 58.6° | 60.1° |
| C14 | C13 | C15 | H17 | 178.7° | 60.0° |
| C14 | C13 | C15 | H18 | 61.3° | 180.0° |
| C13 | C14 | O5 | H19 | 179.2° | 180.0° |
| C14 | C13 | N3 | C5 | 127.7° | 155.0° |
| C15 | C13 | C14 | O4 | 71.3° | 120.0° |
| C15 | C13 | C14 | O5 | 109.4° | 59.9° |
| C13 | C15 | H16 | H17 | 120.0° | 120.0° |
| C13 | C15 | H16 | H18 | 120.0° | 119.9° |
| C13 | C15 | H17 | H18 | 120.0° | 119.9° |
| C15 | C13 | N3 | C5 | 111.8° | 85.0° |
| H15 | C13 | C14 | O4 | 169.9° | 120.0° |
| H15 | C13 | C14 | O5 | 9.4° | 60.0° |
| H15 | C13 | C15 | H16 | 60.1° | 180.0° |
| H15 | C13 | C15 | H17 | 60.0° | 59.9° |
| H15 | C13 | C15 | H18 | 180.0° | 60.0° |
| H15 | C13 | N3 | C5 | 7.8° | 35.0° |
| O4 | C14 | O5 | H19 | 0.0° | 0.0° |
| H16 | C15 | H17 | H18 | 120.0° | 120.0° |
