PRD_002371
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.59Å | |
| N1 | C4 | sing | 1.34Å | 1.36Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C1 | C2 | sing | 1.54Å | 1.37Å | |
| C1 | C5 | sing | 1.51Å | 1.58Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.55Å | 1.54Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.51Å | 1.59Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | O1 | doub | 1.21Å | 1.19Å | |
| C5 | O2 | doub | 1.21Å | 1.18Å | |
| N2 | C6 | sing | 1.47Å | 1.50Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å | |
| C6 | C7 | sing | 1.51Å | 1.57Å | |
| C6 | C8 | sing | 1.53Å | 1.53Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | O3 | doub | 1.21Å | 1.18Å | |
| C8 | C9 | sing | 1.51Å | 1.53Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | N3 | sing | 1.34Å | 1.32Å | Aromatic |
| C9 | C10 | doub | 1.35Å | 1.38Å | Aromatic |
| N3 | C11 | doub | 1.31Å | 1.32Å | Aromatic |
| N3 | H11 | sing | 0.97Å | 1.00Å | |
| C10 | N4 | sing | 1.37Å | 1.32Å | Aromatic |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | N4 | sing | 1.35Å | 1.32Å | Aromatic |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| N4 | H14 | sing | 0.97Å | 1.00Å | |
| N5 | C12 | sing | 1.47Å | 1.57Å | |
| N5 | C16 | sing | 1.47Å | 1.56Å | |
| C12 | C13 | sing | 1.51Å | 1.54Å | |
| C12 | C14 | sing | 1.54Å | 1.35Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | O4 | doub | 1.21Å | 1.19Å | |
| C14 | C15 | sing | 1.55Å | 1.63Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.55Å | 1.35Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| N6 | H22 | sing | 0.97Å | 1.00Å | |
| N6 | H23 | sing | 0.97Å | 1.00Å | |
| C5 | N2 | sing | 1.35Å | 1.50Å | |
| C7 | N5 | sing | 1.35Å | 1.51Å | |
| C13 | N6 | sing | 1.35Å | 1.48Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C4 | 108.5° | 111.3° |
| C1 | N1 | H1 | 125.7° | 124.3° |
| N1 | C1 | C2 | 107.4° | 105.5° |
| N1 | C1 | C5 | 107.2° | 110.2° |
| N1 | C1 | H2 | 109.5° | 110.3° |
| C4 | N1 | H1 | 125.8° | 124.4° |
| N1 | C4 | C3 | 106.0° | 110.1° |
| N1 | C4 | O1 | 127.1° | 124.9° |
| C2 | C1 | C5 | 110.0° | 110.2° |
| C2 | C1 | H2 | 112.8° | 110.3° |
| C1 | C2 | C3 | 104.6° | 101.8° |
| C1 | C2 | H3 | 110.6° | 111.0° |
| C1 | C2 | H4 | 110.7° | 110.9° |
| C5 | C1 | H2 | 109.7° | 110.3° |
| C1 | C5 | O2 | 120.0° | 120.0° |
| C1 | C5 | N2 | 120.6° | 120.0° |
| C3 | C2 | H3 | 110.7° | 111.0° |
| C3 | C2 | H4 | 110.7° | 111.0° |
| C2 | C3 | C4 | 104.4° | 104.2° |
| C2 | C3 | H5 | 110.7° | 110.5° |
| C2 | C3 | H6 | 110.7° | 110.5° |
| H3 | C2 | H4 | 109.5° | 110.9° |
| C4 | C3 | H5 | 110.7° | 110.5° |
| C4 | C3 | H6 | 110.7° | 110.5° |
| C3 | C4 | O1 | 126.9° | 125.0° |
| H5 | C3 | H6 | 109.4° | 110.5° |
| O2 | C5 | N2 | 119.4° | 120.0° |
| C6 | N2 | H7 | 121.3° | 119.9° |
| N2 | C6 | C7 | 116.2° | 109.5° |
| N2 | C6 | C8 | 112.4° | 109.4° |
| N2 | C6 | H8 | 103.5° | 109.4° |
| C6 | N2 | C5 | 117.4° | 120.0° |
| H7 | N2 | C5 | 121.3° | 120.0° |
| C7 | C6 | C8 | 116.1° | 109.5° |
| C7 | C6 | H8 | 102.9° | 109.5° |
| C6 | C7 | O3 | 118.9° | 120.0° |
| C6 | C7 | N5 | 124.5° | 120.1° |
| C8 | C6 | H8 | 103.3° | 109.4° |
| C6 | C8 | C9 | 109.5° | 109.5° |
| C6 | C8 | H9 | 109.5° | 109.5° |
| C6 | C8 | H10 | 109.4° | 109.5° |
| O3 | C7 | N5 | 116.6° | 120.0° |
| C9 | C8 | H9 | 109.5° | 109.5° |
| C9 | C8 | H10 | 109.4° | 109.4° |
| C8 | C9 | N3 | 125.9° | 126.0° |
| C8 | C9 | C10 | 126.8° | 126.0° |
| H9 | C8 | H10 | 109.5° | 109.5° |
| N3 | C9 | C10 | 107.3° | 108.0° |
| C9 | N3 | C11 | 108.1° | 109.2° |
| C9 | N3 | H11 | 125.9° | 125.4° |
| C9 | C10 | N4 | 106.6° | 106.8° |
| C9 | C10 | H12 | 126.7° | 126.7° |
| C11 | N3 | H11 | 125.9° | 125.4° |
| N3 | C11 | N4 | 109.4° | 108.7° |
| N3 | C11 | H13 | 125.3° | 125.7° |
| N4 | C10 | H12 | 126.7° | 126.5° |
| C10 | N4 | C11 | 108.5° | 107.2° |
| C10 | N4 | H14 | 125.7° | 126.4° |
| N4 | C11 | H13 | 125.3° | 125.7° |
| C11 | N4 | H14 | 125.7° | 126.4° |
| C12 | N5 | C16 | 105.5° | 108.6° |
| N5 | C12 | C13 | 108.2° | 109.8° |
| N5 | C12 | C14 | 106.1° | 107.3° |
| N5 | C12 | H15 | 109.9° | 109.9° |
| C12 | N5 | C7 | 129.7° | 125.7° |
| N5 | C16 | C15 | 103.9° | 104.8° |
| N5 | C16 | H20 | 110.9° | 110.3° |
| N5 | C16 | H21 | 110.9° | 110.4° |
| C16 | N5 | C7 | 124.8° | 125.7° |
| C13 | C12 | C14 | 108.9° | 109.9° |
| C13 | C12 | H15 | 110.3° | 109.9° |
| C12 | C13 | O4 | 119.2° | 120.0° |
| C12 | C13 | N6 | 121.4° | 120.0° |
| C14 | C12 | H15 | 113.2° | 110.0° |
| C12 | C14 | C15 | 106.3° | 102.9° |
| C12 | C14 | H16 | 110.3° | 110.7° |
| C12 | C14 | H17 | 110.3° | 110.7° |
| O4 | C13 | N6 | 119.4° | 120.0° |
| C15 | C14 | H16 | 110.3° | 110.8° |
| C15 | C14 | H17 | 110.3° | 110.7° |
| C14 | C15 | C16 | 105.0° | 101.5° |
| C14 | C15 | H18 | 110.6° | 111.0° |
| C14 | C15 | H19 | 110.6° | 111.1° |
| H16 | C14 | H17 | 109.4° | 110.8° |
| C16 | C15 | H18 | 110.6° | 111.1° |
| C16 | C15 | H19 | 110.6° | 110.9° |
| C15 | C16 | H20 | 110.9° | 110.5° |
| C15 | C16 | H21 | 110.8° | 110.4° |
| H18 | C15 | H19 | 109.5° | 110.9° |
| H20 | C16 | H21 | 109.5° | 110.3° |
| H22 | N6 | H23 | 120.0° | 120.1° |
| H22 | N6 | C13 | 120.0° | 120.0° |
| H23 | N6 | C13 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C4 | H1 | 180.0° | 179.8° |
| N1 | C1 | C2 | C5 | 116.3° | 119.0° |
| N1 | C1 | C2 | H2 | 120.8° | 119.0° |
| N1 | C1 | C5 | H2 | 118.8° | 122.0° |
| N1 | C1 | C2 | C3 | 29.5° | 25.4° |
| N1 | C1 | C2 | H3 | 148.7° | 92.7° |
| N1 | C1 | C2 | H4 | 89.7° | 143.5° |
| C1 | N1 | C4 | C3 | 1.0° | 0.4° |
| C1 | N1 | C4 | O1 | 180.0° | 179.5° |
| N1 | C1 | C5 | O2 | 16.7° | 18.5° |
| N1 | C1 | C5 | N2 | 163.3° | 161.4° |
| C4 | N1 | C1 | C2 | 20.2° | 17.0° |
| C4 | N1 | C1 | C5 | 98.0° | 136.0° |
| C4 | N1 | C1 | H2 | 143.1° | 102.0° |
| N1 | C4 | C3 | C2 | 16.1° | 16.3° |
| N1 | C4 | C3 | O1 | 179.0° | 179.9° |
| N1 | C4 | C3 | H5 | 103.1° | 135.0° |
| N1 | C4 | C3 | H6 | 135.3° | 102.4° |
| H1 | N1 | C1 | C2 | 159.8° | 163.2° |
| H1 | N1 | C1 | C5 | 82.0° | 44.2° |
| H1 | N1 | C1 | H2 | 36.9° | 77.8° |
| H1 | N1 | C4 | C3 | 179.0° | 179.8° |
| H1 | N1 | C4 | O1 | 0.0° | 0.2° |
| C2 | C1 | C5 | H2 | 124.7° | 122.0° |
| C1 | C2 | C3 | H3 | 119.2° | 118.2° |
| C1 | C2 | C3 | H4 | 119.2° | 118.1° |
| C1 | C2 | H3 | H4 | 122.2° | 123.8° |
| C1 | C2 | C3 | C4 | 28.7° | 24.8° |
| C1 | C2 | C3 | H5 | 90.5° | 143.5° |
| C1 | C2 | C3 | H6 | 147.9° | 93.9° |
| C2 | C1 | C5 | O2 | 99.8° | 97.5° |
| C2 | C1 | C5 | N2 | 80.2° | 82.5° |
| C5 | C1 | C2 | C3 | 86.8° | 144.4° |
| C5 | C1 | C2 | H3 | 32.4° | 26.2° |
| C5 | C1 | C2 | H4 | 154.0° | 97.5° |
| C1 | C5 | O2 | N2 | 180.0° | 180.0° |
| C1 | C5 | N2 | C6 | 179.4° | 180.0° |
| C1 | C5 | N2 | H7 | 0.6° | 0.1° |
| H2 | C1 | C2 | C3 | 150.3° | 93.6° |
| H2 | C1 | C2 | H3 | 90.4° | 148.2° |
| H2 | C1 | C2 | H4 | 31.1° | 24.5° |
| H2 | C1 | C5 | O2 | 135.5° | 140.5° |
| H2 | C1 | C5 | N2 | 44.5° | 39.4° |
| C3 | C2 | H3 | H4 | 122.3° | 123.8° |
| C2 | C3 | C4 | H5 | 119.2° | 118.7° |
| C2 | C3 | C4 | H6 | 119.2° | 118.7° |
| C2 | C3 | H5 | H6 | 122.4° | 122.6° |
| C2 | C3 | C4 | O1 | 162.9° | 163.8° |
| H3 | C2 | C3 | C4 | 147.9° | 93.4° |
| H3 | C2 | C3 | H5 | 28.7° | 25.4° |
| H3 | C2 | C3 | H6 | 92.9° | 147.9° |
| H4 | C2 | C3 | C4 | 90.5° | 142.9° |
| H4 | C2 | C3 | H5 | 150.3° | 98.4° |
| H4 | C2 | C3 | H6 | 28.7° | 24.2° |
| C4 | C3 | H5 | H6 | 122.3° | 122.6° |
| H5 | C3 | C4 | O1 | 77.9° | 45.1° |
| H6 | C3 | C4 | O1 | 43.7° | 77.5° |
| O2 | C5 | N2 | C6 | 0.6° | 0.1° |
| O2 | C5 | N2 | H7 | 179.4° | 180.0° |
| C6 | N2 | H7 | C5 | 180.0° | 179.9° |
| N2 | C6 | C7 | C8 | 135.5° | 120.0° |
| N2 | C6 | C7 | H8 | 112.4° | 120.0° |
| N2 | C6 | C8 | H8 | 111.0° | 119.9° |
| N2 | C6 | C7 | O3 | 112.9° | 26.1° |
| N2 | C6 | C8 | C9 | 78.2° | 65.9° |
| N2 | C6 | C8 | H9 | 41.8° | 54.1° |
| N2 | C6 | C8 | H10 | 161.8° | 174.1° |
| N2 | C6 | C7 | N5 | 66.6° | 153.9° |
| H7 | N2 | C6 | C7 | 73.9° | 24.9° |
| H7 | N2 | C6 | C8 | 63.2° | 95.1° |
| H7 | N2 | C6 | H8 | 174.1° | 145.0° |
| C7 | C6 | C8 | H8 | 111.9° | 120.0° |
| C6 | C7 | O3 | N5 | 179.6° | 180.0° |
| C7 | C6 | C8 | C9 | 144.6° | 174.0° |
| C7 | C6 | C8 | H9 | 95.4° | 66.0° |
| C7 | C6 | C8 | H10 | 24.6° | 54.0° |
| C6 | C7 | N5 | C12 | 0.1° | 175.0° |
| C6 | C7 | N5 | C16 | 179.9° | 4.8° |
| C7 | C6 | N2 | C5 | 106.1° | 155.0° |
| C8 | C6 | C7 | O3 | 111.6° | 93.9° |
| C6 | C8 | C9 | H9 | 120.0° | 120.0° |
| C6 | C8 | C9 | H10 | 120.0° | 120.0° |
| C6 | C8 | H9 | H10 | 120.0° | 120.0° |
| C6 | C8 | C9 | N3 | 15.9° | 95.0° |
| C6 | C8 | C9 | C10 | 164.1° | 85.3° |
| C8 | C6 | N2 | C5 | 116.8° | 85.0° |
| C8 | C6 | C7 | N5 | 68.9° | 86.1° |
| H8 | C6 | C7 | O3 | 0.5° | 146.2° |
| H8 | C6 | C8 | C9 | 32.7° | 54.0° |
| H8 | C6 | C8 | H9 | 152.7° | 174.0° |
| H8 | C6 | C8 | H10 | 87.2° | 66.0° |
| H8 | C6 | N2 | C5 | 5.9° | 34.9° |
| H8 | C6 | C7 | N5 | 179.0° | 33.8° |
| O3 | C7 | N5 | C12 | 179.4° | 5.0° |
| O3 | C7 | N5 | C16 | 0.4° | 175.2° |
| C9 | C8 | H9 | H10 | 120.0° | 119.9° |
| C8 | C9 | N3 | C10 | 179.9° | 179.8° |
| C8 | C9 | N3 | C11 | 180.0° | 180.0° |
| C8 | C9 | N3 | H11 | 0.0° | 0.1° |
| C8 | C9 | C10 | N4 | 180.0° | 180.0° |
| C8 | C9 | C10 | H12 | 0.0° | 0.0° |
| H9 | C8 | C9 | N3 | 135.9° | 25.0° |
| H9 | C8 | C9 | C10 | 44.1° | 154.7° |
| H10 | C8 | C9 | N3 | 104.1° | 145.0° |
| H10 | C8 | C9 | C10 | 75.9° | 34.7° |
| C9 | N3 | C11 | H11 | 180.0° | 180.0° |
| N3 | C9 | C10 | N4 | 0.0° | 0.2° |
| N3 | C9 | C10 | H12 | 179.9° | 179.7° |
| C9 | N3 | C11 | N4 | 0.0° | 0.1° |
| C9 | N3 | C11 | H13 | 180.0° | 180.0° |
| C10 | C9 | N3 | C11 | 0.0° | 0.2° |
| C10 | C9 | N3 | H11 | 179.9° | 179.8° |
| C9 | C10 | N4 | H12 | 180.0° | 179.9° |
| C9 | C10 | N4 | C11 | 0.0° | 0.1° |
| C9 | C10 | N4 | H14 | 179.9° | 180.0° |
| N3 | C11 | N4 | C10 | 0.0° | 0.0° |
| N3 | C11 | N4 | H13 | 180.0° | 179.9° |
| N3 | C11 | N4 | H14 | 180.0° | 179.9° |
| H11 | N3 | C11 | N4 | 180.0° | 179.9° |
| H11 | N3 | C11 | H13 | 0.0° | 0.0° |
| C10 | N4 | C11 | H14 | 180.0° | 179.9° |
| C10 | N4 | C11 | H13 | 179.9° | 179.9° |
| H12 | C10 | N4 | C11 | 180.0° | 179.8° |
| H12 | C10 | N4 | H14 | 0.1° | 0.1° |
| H13 | C11 | N4 | H14 | 0.1° | 0.0° |
| C12 | N5 | C16 | C7 | 179.9° | 179.8° |
| N5 | C12 | C13 | C14 | 114.9° | 117.8° |
| N5 | C12 | C13 | H15 | 120.3° | 121.0° |
| N5 | C12 | C14 | H15 | 120.7° | 119.5° |
| N5 | C12 | C13 | O4 | 7.4° | 0.0° |
| N5 | C12 | C14 | C15 | 18.0° | 22.2° |
| N5 | C12 | C14 | H16 | 137.6° | 140.6° |
| N5 | C12 | C14 | H17 | 101.5° | 96.1° |
| C12 | N5 | C16 | C15 | 24.9° | 24.4° |
| C12 | N5 | C16 | H20 | 94.2° | 94.6° |
| C12 | N5 | C16 | H21 | 144.0° | 143.3° |
| N5 | C12 | C13 | N6 | 173.0° | 180.0° |
| C16 | N5 | C12 | C13 | 114.9° | 118.2° |
| C16 | N5 | C12 | C14 | 1.8° | 1.3° |
| C16 | N5 | C12 | H15 | 124.6° | 120.8° |
| N5 | C16 | C15 | C14 | 34.8° | 37.3° |
| N5 | C16 | C15 | H20 | 119.1° | 118.8° |
| N5 | C16 | C15 | H21 | 119.1° | 118.8° |
| N5 | C16 | C15 | H18 | 84.5° | 80.8° |
| N5 | C16 | C15 | H19 | 154.1° | 155.3° |
| N5 | C16 | H20 | H21 | 122.6° | 122.2° |
| C13 | C12 | C14 | H15 | 123.1° | 121.1° |
| C12 | C13 | O4 | N6 | 179.7° | 180.0° |
| C13 | C12 | C14 | C15 | 134.3° | 141.6° |
| C13 | C12 | C14 | H16 | 106.2° | 100.0° |
| C13 | C12 | C14 | H17 | 14.8° | 23.3° |
| C12 | C13 | N6 | H22 | 179.7° | 0.0° |
| C12 | C13 | N6 | H23 | 0.4° | 180.0° |
| C13 | C12 | N5 | C7 | 65.0° | 61.6° |
| C14 | C12 | C13 | O4 | 107.5° | 117.8° |
| C12 | C14 | C15 | H16 | 119.5° | 118.3° |
| C12 | C14 | C15 | H17 | 119.5° | 118.3° |
| C12 | C14 | H16 | H17 | 121.4° | 123.2° |
| C12 | C14 | C15 | C16 | 35.9° | 35.6° |
| C12 | C14 | C15 | H18 | 83.4° | 82.5° |
| C12 | C14 | C15 | H19 | 155.2° | 153.6° |
| C14 | C12 | N5 | C7 | 178.3° | 179.0° |
| C14 | C12 | C13 | N6 | 72.1° | 62.2° |
| H15 | C12 | C13 | O4 | 127.6° | 121.0° |
| H15 | C12 | C14 | C15 | 102.6° | 97.3° |
| H15 | C12 | C14 | H16 | 16.9° | 21.1° |
| H15 | C12 | C14 | H17 | 137.9° | 144.4° |
| H15 | C12 | N5 | C7 | 55.5° | 59.4° |
| H15 | C12 | C13 | N6 | 52.7° | 59.0° |
| O4 | C13 | N6 | H22 | 0.0° | 180.0° |
| O4 | C13 | N6 | H23 | 180.0° | 0.1° |
| C15 | C14 | H16 | H17 | 121.5° | 123.3° |
| C14 | C15 | C16 | H18 | 119.3° | 118.1° |
| C14 | C15 | C16 | H19 | 119.3° | 118.1° |
| C14 | C15 | H18 | H19 | 122.0° | 124.0° |
| C14 | C15 | C16 | H20 | 84.3° | 81.6° |
| C14 | C15 | C16 | H21 | 153.9° | 156.1° |
| H16 | C14 | C15 | C16 | 155.5° | 154.0° |
| H16 | C14 | C15 | H18 | 36.2° | 35.8° |
| H16 | C14 | C15 | H19 | 85.2° | 88.1° |
| H17 | C14 | C15 | C16 | 83.6° | 82.7° |
| H17 | C14 | C15 | H18 | 157.1° | 159.1° |
| H17 | C14 | C15 | H19 | 35.7° | 35.3° |
| C16 | C15 | H18 | H19 | 122.1° | 123.9° |
| C15 | C16 | H20 | H21 | 122.6° | 122.4° |
| C15 | C16 | N5 | C7 | 155.2° | 155.8° |
| H18 | C15 | C16 | H20 | 156.4° | 160.4° |
| H18 | C15 | C16 | H21 | 34.6° | 38.0° |
| H19 | C15 | C16 | H20 | 35.0° | 36.5° |
| H19 | C15 | C16 | H21 | 86.8° | 85.9° |
| H20 | C16 | N5 | C7 | 85.7° | 85.2° |
| H21 | C16 | N5 | C7 | 36.1° | 37.0° |
| H22 | N6 | H23 | C13 | 180.0° | 179.9° |
