PQY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | N5 | sing | 1.42Å | 1.37Å | |
| N5 | C13 | doub | 1.29Å | 1.25Å | |
| C13 | C12 | sing | 1.48Å | 1.53Å | |
| C12 | N4 | sing | 1.35Å | 1.46Å | |
| C12 | O2 | doub | 1.22Å | 1.18Å | |
| N4 | C7 | sing | 1.46Å | 1.43Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | N2 | sing | 1.47Å | 1.34Å | |
| N2 | C3 | sing | 1.48Å | 1.27Å | |
| N2 | C4 | sing | 1.44Å | 1.31Å | |
| C3 | C2 | sing | 1.46Å | 1.55Å | |
| C2 | C1 | sing | 1.54Å | 1.51Å | |
| C4 | C5 | sing | 1.54Å | 1.51Å | |
| C5 | N1 | sing | 1.48Å | 1.29Å | |
| C1 | N1 | sing | 1.44Å | 1.29Å | |
| N1 | C8 | sing | 1.47Å | 1.28Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | N3 | sing | 1.46Å | 1.44Å | |
| O1 | C10 | doub | 1.22Å | 1.16Å | |
| N3 | C10 | sing | 1.35Å | 1.47Å | |
| C10 | C11 | sing | 1.48Å | 1.54Å | |
| C11 | N6 | doub | 1.29Å | 1.24Å | |
| N6 | O4 | sing | 1.42Å | 1.36Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.08Å | 1.08Å | |
| C2 | H19 | sing | 1.09Å | 1.10Å | |
| C2 | H20 | sing | 1.09Å | 1.10Å | |
| C3 | H21 | sing | 1.09Å | 1.10Å | |
| C3 | H22 | sing | 1.09Å | 1.10Å | |
| C9 | H23 | sing | 1.09Å | 1.10Å | |
| C9 | H24 | sing | 1.09Å | 1.10Å | |
| N4 | H26 | sing | 0.97Å | 1.00Å | |
| O3 | H29 | sing | 0.97Å | 0.95Å | |
| O4 | H30 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | N5 | C13 | 121.2° | 120.0° |
| N5 | O3 | H29 | 109.5° | 114.0° |
| N5 | C13 | C12 | 113.4° | 120.0° |
| N5 | C13 | H13 | 123.3° | 120.0° |
| C13 | C12 | N4 | 115.9° | 120.0° |
| C13 | C12 | O2 | 121.6° | 120.0° |
| C12 | C13 | H13 | 123.3° | 120.0° |
| N4 | C12 | O2 | 122.5° | 120.0° |
| C12 | N4 | C7 | 123.8° | 120.0° |
| C12 | N4 | H26 | 118.1° | 119.9° |
| N4 | C7 | C6 | 107.9° | 109.4° |
| N4 | C7 | H9 | 109.9° | 109.5° |
| N4 | C7 | H10 | 109.9° | 109.5° |
| C7 | N4 | H26 | 118.1° | 120.1° |
| C7 | C6 | N2 | 111.8° | 109.5° |
| C7 | C6 | H7 | 108.9° | 109.5° |
| C7 | C6 | H8 | 108.9° | 109.5° |
| C6 | C7 | H9 | 109.9° | 109.4° |
| C6 | C7 | H10 | 109.9° | 109.5° |
| C6 | N2 | C3 | 115.9° | 111.0° |
| C6 | N2 | C4 | 113.0° | 111.0° |
| N2 | C6 | H7 | 108.9° | 109.4° |
| N2 | C6 | H8 | 108.9° | 109.4° |
| C3 | N2 | C4 | 113.7° | 110.0° |
| N2 | C3 | C2 | 117.0° | 112.2° |
| N2 | C3 | H21 | 107.5° | 108.9° |
| N2 | C3 | H22 | 107.6° | 108.9° |
| N2 | C4 | C5 | 114.7° | 112.5° |
| N2 | C4 | H3 | 108.2° | 108.9° |
| N2 | C4 | H4 | 108.1° | 108.8° |
| C3 | C2 | C1 | 115.9° | 111.9° |
| C3 | C2 | H19 | 107.8° | 109.1° |
| C3 | C2 | H20 | 107.9° | 109.0° |
| C2 | C3 | H21 | 107.6° | 108.9° |
| C2 | C3 | H22 | 107.6° | 108.9° |
| C2 | C1 | N1 | 114.5° | 108.7° |
| C2 | C1 | H15 | 108.2° | 109.6° |
| C2 | C1 | H16 | 108.2° | 109.7° |
| C1 | C2 | H19 | 107.8° | 108.9° |
| C1 | C2 | H20 | 107.8° | 109.0° |
| C4 | C5 | N1 | 106.4° | 112.8° |
| C5 | C4 | H3 | 108.2° | 108.9° |
| C5 | C4 | H4 | 108.2° | 108.8° |
| C4 | C5 | H5 | 110.2° | 108.8° |
| C4 | C5 | H6 | 110.2° | 108.8° |
| C5 | N1 | C1 | 106.7° | 114.3° |
| C5 | N1 | C8 | 109.6° | 111.0° |
| N1 | C5 | H5 | 110.2° | 108.8° |
| N1 | C5 | H6 | 110.2° | 108.8° |
| C1 | N1 | C8 | 111.2° | 111.0° |
| N1 | C1 | H15 | 108.2° | 109.6° |
| N1 | C1 | H16 | 108.2° | 109.6° |
| N1 | C8 | C9 | 112.0° | 109.5° |
| N1 | C8 | H11 | 108.8° | 109.5° |
| N1 | C8 | H12 | 108.8° | 109.5° |
| C8 | C9 | N3 | 108.2° | 109.5° |
| C9 | C8 | H11 | 108.8° | 109.4° |
| C9 | C8 | H12 | 108.9° | 109.4° |
| C8 | C9 | H23 | 109.8° | 109.4° |
| C8 | C9 | H24 | 109.8° | 109.5° |
| C9 | N3 | C10 | 123.3° | 120.0° |
| C9 | N3 | H2 | 118.3° | 120.0° |
| N3 | C9 | H23 | 109.8° | 109.5° |
| N3 | C9 | H24 | 109.8° | 109.5° |
| O1 | C10 | N3 | 123.0° | 120.0° |
| O1 | C10 | C11 | 115.1° | 120.0° |
| N3 | C10 | C11 | 121.9° | 120.0° |
| C10 | N3 | H2 | 118.3° | 120.0° |
| C10 | C11 | N6 | 116.6° | 120.0° |
| C10 | C11 | H17 | 121.7° | 120.0° |
| C11 | N6 | O4 | 113.4° | 120.0° |
| N6 | C11 | H17 | 121.7° | 120.0° |
| N6 | O4 | H30 | 109.5° | 114.1° |
| H3 | C4 | H4 | 109.5° | 108.8° |
| H5 | C5 | H6 | 109.5° | 108.8° |
| H7 | C6 | H8 | 109.4° | 109.5° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| H11 | C8 | H12 | 109.5° | 109.4° |
| H15 | C1 | H16 | 109.5° | 109.6° |
| H19 | C2 | H20 | 109.5° | 109.0° |
| H21 | C3 | H22 | 109.5° | 108.9° |
| H23 | C9 | H24 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | N5 | C13 | C12 | 179.4° | 180.0° |
| O3 | N5 | C13 | H13 | 0.6° | 0.1° |
| N5 | C13 | C12 | H13 | 180.0° | 179.9° |
| N5 | C13 | C12 | N4 | 1.7° | 179.9° |
| N5 | C13 | C12 | O2 | 180.0° | 0.1° |
| C13 | N5 | O3 | H29 | 180.0° | 180.0° |
| C13 | C12 | N4 | O2 | 178.3° | 180.0° |
| C13 | C12 | N4 | C7 | 123.2° | 180.0° |
| C13 | C12 | N4 | H26 | 56.8° | 0.0° |
| C12 | N4 | C7 | H26 | 180.0° | 180.0° |
| C12 | N4 | C7 | C6 | 37.2° | 180.0° |
| C12 | N4 | C7 | H9 | 157.0° | 60.1° |
| C12 | N4 | C7 | H10 | 82.5° | 60.0° |
| N4 | C12 | C13 | H13 | 178.3° | 0.0° |
| O2 | C12 | N4 | C7 | 58.5° | 0.0° |
| O2 | C12 | C13 | H13 | 0.0° | 180.0° |
| O2 | C12 | N4 | H26 | 121.5° | 180.0° |
| N4 | C7 | C6 | H9 | 119.8° | 120.0° |
| N4 | C7 | C6 | H10 | 119.8° | 120.0° |
| N4 | C7 | C6 | N2 | 80.3° | 180.0° |
| N4 | C7 | C6 | H7 | 159.3° | 60.0° |
| N4 | C7 | C6 | H8 | 40.1° | 60.1° |
| N4 | C7 | H9 | H10 | 120.8° | 120.1° |
| C7 | C6 | N2 | H7 | 120.4° | 120.0° |
| C7 | C6 | N2 | H8 | 120.3° | 120.0° |
| C7 | C6 | N2 | C3 | 157.5° | 66.0° |
| C7 | C6 | N2 | C4 | 68.7° | 171.3° |
| C7 | C6 | H7 | H8 | 118.9° | 120.1° |
| C6 | C7 | H9 | H10 | 120.7° | 120.0° |
| C6 | C7 | N4 | H26 | 142.8° | 0.0° |
| C6 | N2 | C3 | C4 | 133.5° | 123.2° |
| C6 | N2 | C3 | C2 | 56.6° | 156.4° |
| C6 | N2 | C4 | C5 | 65.5° | 142.8° |
| C6 | N2 | C4 | H3 | 173.7° | 96.3° |
| C6 | N2 | C4 | H4 | 55.2° | 22.2° |
| N2 | C6 | H7 | H8 | 119.0° | 119.9° |
| N2 | C6 | C7 | H9 | 39.5° | 60.0° |
| N2 | C6 | C7 | H10 | 160.0° | 60.0° |
| C6 | N2 | C3 | H21 | 64.5° | 35.8° |
| C6 | N2 | C3 | H22 | 177.7° | 82.9° |
| N2 | C3 | C2 | H21 | 121.1° | 120.6° |
| N2 | C3 | C2 | H22 | 121.1° | 120.7° |
| N2 | C3 | C2 | C1 | 53.9° | 60.9° |
| C3 | N2 | C4 | C5 | 69.3° | 93.9° |
| C3 | N2 | C4 | H3 | 51.4° | 26.9° |
| C3 | N2 | C4 | H4 | 169.9° | 145.4° |
| C3 | N2 | C6 | H7 | 82.2° | 173.9° |
| C3 | N2 | C6 | H8 | 37.1° | 54.0° |
| N2 | C3 | C2 | H19 | 67.1° | 59.7° |
| N2 | C3 | C2 | H20 | 174.8° | 178.6° |
| N2 | C3 | H21 | H22 | 116.6° | 118.7° |
| C4 | N2 | C3 | C2 | 76.9° | 80.4° |
| N2 | C4 | C5 | H3 | 120.8° | 120.8° |
| N2 | C4 | C5 | H4 | 120.7° | 120.7° |
| N2 | C4 | C5 | N1 | 77.1° | 41.7° |
| N2 | C4 | H3 | H4 | 117.6° | 118.5° |
| N2 | C4 | C5 | H5 | 163.4° | 162.4° |
| N2 | C4 | C5 | H6 | 42.4° | 79.2° |
| C4 | N2 | C6 | H7 | 51.6° | 51.3° |
| C4 | N2 | C6 | H8 | 170.9° | 68.7° |
| C4 | N2 | C3 | H21 | 162.0° | 159.0° |
| C4 | N2 | C3 | H22 | 44.2° | 40.3° |
| C3 | C2 | C1 | H19 | 120.9° | 120.7° |
| C3 | C2 | C1 | H20 | 120.9° | 120.5° |
| C3 | C2 | C1 | N1 | 13.4° | 78.6° |
| C3 | C2 | C1 | H15 | 107.3° | 161.6° |
| C3 | C2 | C1 | H16 | 134.1° | 41.2° |
| C3 | C2 | H19 | H20 | 117.1° | 118.8° |
| C2 | C3 | H21 | H22 | 116.6° | 118.7° |
| C2 | C1 | N1 | C5 | 80.8° | 93.3° |
| C2 | C1 | N1 | H15 | 120.7° | 119.8° |
| C2 | C1 | N1 | H16 | 120.7° | 119.9° |
| C2 | C1 | N1 | C8 | 159.7° | 140.2° |
| C2 | C1 | H15 | H16 | 117.7° | 120.5° |
| C1 | C2 | H19 | H20 | 117.0° | 118.8° |
| C1 | C2 | C3 | H21 | 174.9° | 178.5° |
| C1 | C2 | C3 | H22 | 67.2° | 59.8° |
| C4 | C5 | N1 | H5 | 119.5° | 120.8° |
| C4 | C5 | N1 | H6 | 119.5° | 120.9° |
| C4 | C5 | N1 | C1 | 99.8° | 41.8° |
| C4 | C5 | N1 | C8 | 139.7° | 168.3° |
| C5 | C4 | H3 | H4 | 117.6° | 118.5° |
| C4 | C5 | H5 | H6 | 121.4° | 118.4° |
| C5 | N1 | C1 | C8 | 119.5° | 126.5° |
| C5 | N1 | C8 | C9 | 79.9° | 170.0° |
| N1 | C5 | C4 | H3 | 43.7° | 79.2° |
| N1 | C5 | C4 | H4 | 162.1° | 162.3° |
| N1 | C5 | H5 | H6 | 121.4° | 118.4° |
| C5 | N1 | C8 | H11 | 40.5° | 50.0° |
| C5 | N1 | C8 | H12 | 159.7° | 70.0° |
| C5 | N1 | C1 | H15 | 39.9° | 146.9° |
| C5 | N1 | C1 | H16 | 158.4° | 26.6° |
| C1 | N1 | C8 | C9 | 162.4° | 61.7° |
| C1 | N1 | C5 | H5 | 140.6° | 79.0° |
| C1 | N1 | C5 | H6 | 19.7° | 162.7° |
| C1 | N1 | C8 | H11 | 77.2° | 178.3° |
| C1 | N1 | C8 | H12 | 42.0° | 58.3° |
| N1 | C1 | H15 | H16 | 117.7° | 120.3° |
| N1 | C1 | C2 | H19 | 134.3° | 42.1° |
| N1 | C1 | C2 | H20 | 107.5° | 160.9° |
| N1 | C8 | C9 | H11 | 120.4° | 120.1° |
| N1 | C8 | C9 | H12 | 120.4° | 120.0° |
| N1 | C8 | C9 | N3 | 160.1° | 180.0° |
| C8 | N1 | C5 | H5 | 20.2° | 47.6° |
| C8 | N1 | C5 | H6 | 100.8° | 70.8° |
| N1 | C8 | H11 | H12 | 118.8° | 120.0° |
| C8 | N1 | C1 | H15 | 79.6° | 20.4° |
| C8 | N1 | C1 | H16 | 39.0° | 99.9° |
| N1 | C8 | C9 | H23 | 40.3° | 60.0° |
| N1 | C8 | C9 | H24 | 80.1° | 59.9° |
| C8 | C9 | N3 | H23 | 119.8° | 120.0° |
| C8 | C9 | N3 | H24 | 119.8° | 120.1° |
| C8 | C9 | N3 | C10 | 84.3° | 180.0° |
| C8 | C9 | N3 | H2 | 95.7° | 0.1° |
| C9 | C8 | H11 | H12 | 118.9° | 119.9° |
| C8 | C9 | H23 | H24 | 120.6° | 120.0° |
| C9 | N3 | C10 | O1 | 56.4° | 0.1° |
| C9 | N3 | C10 | H2 | 180.0° | 179.9° |
| C9 | N3 | C10 | C11 | 125.4° | 180.0° |
| N3 | C9 | C8 | H11 | 79.5° | 59.9° |
| N3 | C9 | C8 | H12 | 39.8° | 60.0° |
| N3 | C9 | H23 | H24 | 120.6° | 120.0° |
| O1 | C10 | N3 | C11 | 178.2° | 179.9° |
| O1 | C10 | C11 | N6 | 14.7° | 0.1° |
| O1 | C10 | N3 | H2 | 123.6° | 180.0° |
| O1 | C10 | C11 | H17 | 165.3° | 180.0° |
| N3 | C10 | C11 | N6 | 163.6° | 180.0° |
| N3 | C10 | C11 | H17 | 16.3° | 0.1° |
| C10 | N3 | C9 | H23 | 155.9° | 60.0° |
| C10 | N3 | C9 | H24 | 35.5° | 59.9° |
| C10 | C11 | N6 | H17 | 180.0° | 180.0° |
| C10 | C11 | N6 | O4 | 179.8° | 180.0° |
| C11 | C10 | N3 | H2 | 54.6° | 0.1° |
| C11 | N6 | O4 | H30 | 180.0° | 180.0° |
| O4 | N6 | C11 | H17 | 0.2° | 0.0° |
| H2 | N3 | C9 | H23 | 24.1° | 120.0° |
| H2 | N3 | C9 | H24 | 144.5° | 120.0° |
| H3 | C4 | C5 | H5 | 75.9° | 41.6° |
| H3 | C4 | C5 | H6 | 163.2° | 160.0° |
| H4 | C4 | C5 | H5 | 42.6° | 76.9° |
| H4 | C4 | C5 | H6 | 78.3° | 41.5° |
| H7 | C6 | C7 | H9 | 80.9° | 59.9° |
| H7 | C6 | C7 | H10 | 39.6° | 179.9° |
| H8 | C6 | C7 | H9 | 159.8° | 180.0° |
| H8 | C6 | C7 | H10 | 79.7° | 60.0° |
| H9 | C7 | N4 | H26 | 23.0° | 120.0° |
| H10 | C7 | N4 | H26 | 97.5° | 120.0° |
| H11 | C8 | C9 | H23 | 160.7° | 60.1° |
| H11 | C8 | C9 | H24 | 40.3° | 180.0° |
| H12 | C8 | C9 | H23 | 80.0° | 180.0° |
| H12 | C8 | C9 | H24 | 159.6° | 60.1° |
| H15 | C1 | C2 | H19 | 13.6° | 77.7° |
| H15 | C1 | C2 | H20 | 131.7° | 41.0° |
| H16 | C1 | C2 | H19 | 104.9° | 161.9° |
| H16 | C1 | C2 | H20 | 13.2° | 79.3° |
| H19 | C2 | C3 | H21 | 54.0° | 60.9° |
| H19 | C2 | C3 | H22 | 171.8° | 179.6° |
| H20 | C2 | C3 | H21 | 64.1° | 57.9° |
| H20 | C2 | C3 | H22 | 53.7° | 60.8° |
