JPO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.47Å | 1.45Å | |
| O | C1 | doub | 1.21Å | 1.23Å | |
| C | C1 | sing | 1.51Å | 1.53Å | |
| C1 | N1 | sing | 1.35Å | 1.39Å | |
| O2 | S | doub | 1.42Å | 1.42Å | |
| O1 | S | doub | 1.42Å | 1.42Å | |
| N1 | S | sing | 1.66Å | 1.59Å | |
| S | O3 | sing | 1.52Å | 1.58Å | |
| N4 | C7 | sing | 1.38Å | 1.34Å | |
| N3 | C6 | sing | 1.36Å | 1.39Å | Aromatic |
| N3 | C5 | doub | 1.30Å | 1.31Å | Aromatic |
| C7 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C7 | N5 | sing | 1.33Å | 1.35Å | Aromatic |
| O3 | C2 | sing | 1.43Å | 1.46Å | |
| C6 | C9 | sing | 1.41Å | 1.38Å | Aromatic |
| C5 | N2 | sing | 1.36Å | 1.37Å | Aromatic |
| N5 | C8 | doub | 1.32Å | 1.33Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C9 | N2 | sing | 1.37Å | 1.37Å | Aromatic |
| C9 | N6 | doub | 1.33Å | 1.33Å | Aromatic |
| N2 | C4 | sing | 1.46Å | 1.46Å | |
| C8 | N6 | sing | 1.32Å | 1.32Å | Aromatic |
| C8 | CL | sing | 1.74Å | 1.73Å | |
| O4 | C3 | sing | 1.44Å | 1.44Å | |
| O4 | C4 | sing | 1.44Å | 1.41Å | |
| C3 | C11 | sing | 1.54Å | 1.52Å | |
| C11 | C10 | sing | 1.54Å | 1.53Å | |
| C11 | O6 | sing | 1.43Å | 1.42Å | |
| C4 | C10 | sing | 1.54Å | 1.53Å | |
| C10 | O5 | sing | 1.43Å | 1.42Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| O5 | H6 | sing | 0.97Å | 0.95Å | |
| O6 | H7 | sing | 0.97Å | 0.95Å | |
| N4 | H8 | sing | 0.97Å | 1.00Å | |
| N4 | H9 | sing | 0.97Å | 1.00Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| N | H15 | sing | 1.01Å | 1.00Å | |
| N | H16 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | C1 | 109.0° | 109.5° |
| N | C | H13 | 109.6° | 109.5° |
| N | C | H14 | 109.6° | 109.5° |
| C | N | H15 | 109.5° | 111.0° |
| C | N | H16 | 109.5° | 111.0° |
| O | C1 | C | 121.0° | 120.0° |
| O | C1 | N1 | 122.8° | 120.0° |
| C | C1 | N1 | 116.2° | 120.0° |
| C1 | C | H13 | 109.6° | 109.5° |
| C1 | C | H14 | 109.6° | 109.5° |
| C1 | N1 | S | 129.6° | 120.0° |
| C1 | N1 | H12 | 115.2° | 120.0° |
| O2 | S | O1 | 121.3° | 123.1° |
| O2 | S | N1 | 108.3° | 106.4° |
| O2 | S | O3 | 105.2° | 106.4° |
| O1 | S | N1 | 109.5° | 106.4° |
| O1 | S | O3 | 105.0° | 106.4° |
| N1 | S | O3 | 106.6° | 107.2° |
| S | N1 | H12 | 115.2° | 120.0° |
| S | O3 | C2 | 117.2° | 114.0° |
| N4 | C7 | C6 | 123.9° | 120.8° |
| N4 | C7 | N5 | 117.2° | 120.8° |
| C7 | N4 | H8 | 109.5° | 120.0° |
| C7 | N4 | H9 | 109.5° | 120.0° |
| C6 | N3 | C5 | 103.6° | 109.4° |
| N3 | C6 | C7 | 132.7° | 134.6° |
| N3 | C6 | C9 | 110.8° | 107.1° |
| N3 | C5 | N2 | 114.0° | 110.0° |
| N3 | C5 | H5 | 123.0° | 125.0° |
| C6 | C7 | N5 | 118.9° | 118.4° |
| C7 | C6 | C9 | 116.5° | 118.3° |
| C7 | N5 | C8 | 116.5° | 121.2° |
| O3 | C2 | C3 | 106.6° | 109.5° |
| O3 | C2 | H1 | 110.1° | 109.5° |
| O3 | C2 | H2 | 110.2° | 109.4° |
| C6 | C9 | N2 | 105.9° | 106.1° |
| C6 | C9 | N6 | 126.6° | 119.0° |
| C5 | N2 | C9 | 105.6° | 107.4° |
| C5 | N2 | C4 | 128.0° | 126.3° |
| N2 | C5 | H5 | 123.0° | 125.0° |
| N5 | C8 | N6 | 130.8° | 122.4° |
| N5 | C8 | CL | 114.8° | 118.8° |
| C2 | C3 | O4 | 108.9° | 110.4° |
| C2 | C3 | C11 | 114.5° | 110.4° |
| C3 | C2 | H1 | 110.2° | 109.5° |
| C3 | C2 | H2 | 110.2° | 109.5° |
| C2 | C3 | H3 | 109.0° | 110.3° |
| N2 | C9 | N6 | 127.5° | 134.9° |
| C9 | N2 | C4 | 126.2° | 126.3° |
| C9 | N6 | C8 | 110.8° | 120.7° |
| N2 | C4 | O4 | 108.5° | 110.5° |
| N2 | C4 | C10 | 114.6° | 110.4° |
| N2 | C4 | H4 | 108.8° | 110.3° |
| N6 | C8 | CL | 114.4° | 118.8° |
| C3 | O4 | C4 | 110.4° | 105.3° |
| O4 | C3 | C11 | 105.6° | 104.8° |
| O4 | C3 | H3 | 109.9° | 110.4° |
| O4 | C4 | C10 | 107.5° | 104.8° |
| O4 | C4 | H4 | 109.4° | 110.4° |
| C3 | C11 | C10 | 102.8° | 104.1° |
| C3 | C11 | O6 | 108.9° | 110.5° |
| C11 | C3 | H3 | 108.8° | 110.3° |
| C3 | C11 | H11 | 110.1° | 110.5° |
| C10 | C11 | O6 | 113.0° | 110.5° |
| C11 | C10 | C4 | 102.0° | 104.1° |
| C11 | C10 | O5 | 112.6° | 110.6° |
| C11 | C10 | H10 | 110.2° | 110.6° |
| C10 | C11 | H11 | 110.0° | 110.5° |
| C11 | O6 | H7 | 109.5° | 114.0° |
| O6 | C11 | H11 | 111.6° | 110.5° |
| C4 | C10 | O5 | 109.4° | 110.5° |
| C10 | C4 | H4 | 107.9° | 110.4° |
| C4 | C10 | H10 | 110.2° | 110.5° |
| C10 | O5 | H6 | 109.5° | 114.0° |
| O5 | C10 | H10 | 111.9° | 110.5° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H8 | N4 | H9 | 109.5° | 120.0° |
| H13 | C | H14 | 109.5° | 109.5° |
| H15 | N | H16 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | C1 | O | 17.4° | 0.3° |
| N | C | C1 | H13 | 119.9° | 120.0° |
| N | C | C1 | H14 | 119.9° | 120.0° |
| N | C | C1 | N1 | 161.4° | 180.0° |
| N | C | H13 | H14 | 120.2° | 120.0° |
| C | N | H15 | H16 | 120.0° | 123.9° |
| O | C1 | C | N1 | 178.8° | 179.8° |
| O | C1 | N1 | S | 1.4° | 0.1° |
| O | C1 | N1 | H12 | 178.6° | 180.0° |
| O | C1 | C | H13 | 137.3° | 119.7° |
| O | C1 | C | H14 | 102.6° | 120.2° |
| C | C1 | N1 | S | 179.9° | 179.7° |
| C | C1 | N1 | H12 | 0.1° | 0.3° |
| C1 | C | H13 | H14 | 120.2° | 120.0° |
| C1 | C | N | H15 | 180.0° | 180.0° |
| C1 | C | N | H16 | 60.0° | 56.0° |
| C1 | N1 | S | O2 | 114.7° | 178.6° |
| C1 | N1 | S | O1 | 19.5° | 48.5° |
| C1 | N1 | S | H12 | 180.0° | 180.0° |
| C1 | N1 | S | O3 | 132.6° | 65.0° |
| N1 | C1 | C | H13 | 41.5° | 60.0° |
| N1 | C1 | C | H14 | 78.7° | 60.0° |
| O2 | S | O1 | N1 | 127.2° | 122.9° |
| O2 | S | O1 | O3 | 118.7° | 122.9° |
| O2 | S | N1 | O3 | 112.8° | 113.5° |
| O2 | S | O3 | C2 | 175.4° | 38.5° |
| O2 | S | N1 | H12 | 65.3° | 1.5° |
| O1 | S | N1 | O3 | 113.0° | 113.6° |
| O1 | S | O3 | C2 | 46.3° | 171.4° |
| O1 | S | N1 | H12 | 160.5° | 131.4° |
| N1 | S | O3 | C2 | 69.8° | 75.0° |
| S | O3 | C2 | C3 | 154.0° | 180.0° |
| S | O3 | C2 | H1 | 86.4° | 60.0° |
| S | O3 | C2 | H2 | 34.4° | 60.0° |
| O3 | S | N1 | H12 | 47.4° | 115.0° |
| N4 | C7 | C6 | N3 | 0.9° | 0.6° |
| N4 | C7 | C6 | N5 | 179.3° | 179.9° |
| N4 | C7 | C6 | C9 | 178.8° | 180.0° |
| N4 | C7 | N5 | C8 | 179.3° | 180.0° |
| C7 | N4 | H8 | H9 | 120.0° | 179.9° |
| N3 | C6 | C7 | C9 | 179.7° | 179.4° |
| N3 | C6 | C7 | N5 | 179.8° | 179.5° |
| C6 | N3 | C5 | N2 | 0.3° | 0.0° |
| N3 | C6 | C9 | N2 | 0.5° | 0.4° |
| N3 | C6 | C9 | N6 | 179.7° | 179.6° |
| C6 | N3 | C5 | H5 | 179.7° | 179.7° |
| C5 | N3 | C6 | C7 | 179.6° | 179.7° |
| C5 | N3 | C6 | C9 | 0.1° | 0.3° |
| N3 | C5 | N2 | H5 | 180.0° | 179.7° |
| N3 | C5 | N2 | C9 | 0.6° | 0.2° |
| N3 | C5 | N2 | C4 | 176.5° | 179.8° |
| C6 | C7 | N5 | C8 | 0.1° | 0.1° |
| C7 | C6 | C9 | N2 | 179.3° | 180.0° |
| C7 | C6 | C9 | N6 | 0.6° | 0.0° |
| C6 | C7 | N4 | H8 | 179.3° | 0.0° |
| C6 | C7 | N4 | H9 | 59.3° | 180.0° |
| N5 | C7 | C6 | C9 | 0.5° | 0.1° |
| C7 | N5 | C8 | N6 | 0.3° | 0.1° |
| C7 | N5 | C8 | CL | 179.1° | 180.0° |
| N5 | C7 | N4 | H8 | 0.0° | 180.0° |
| N5 | C7 | N4 | H9 | 120.0° | 0.1° |
| O3 | C2 | C3 | H1 | 119.5° | 120.0° |
| O3 | C2 | C3 | H2 | 119.6° | 120.0° |
| O3 | C2 | C3 | O4 | 103.5° | 69.6° |
| O3 | C2 | C3 | C11 | 14.5° | 175.0° |
| O3 | C2 | H1 | H2 | 121.3° | 120.0° |
| O3 | C2 | C3 | H3 | 136.6° | 52.8° |
| C6 | C9 | N2 | C5 | 0.6° | 0.4° |
| C6 | C9 | N2 | N6 | 179.9° | 180.0° |
| C6 | C9 | N2 | C4 | 176.6° | 179.6° |
| C6 | C9 | N6 | C8 | 0.2° | 0.1° |
| C5 | N2 | C9 | C4 | 177.2° | 180.0° |
| C5 | N2 | C9 | N6 | 179.5° | 179.6° |
| C5 | N2 | C4 | O4 | 54.9° | 20.5° |
| C5 | N2 | C4 | C10 | 65.2° | 95.0° |
| C5 | N2 | C4 | H4 | 173.9° | 142.8° |
| N5 | C8 | N6 | C9 | 0.3° | 0.1° |
| N5 | C8 | N6 | CL | 179.4° | 179.9° |
| C2 | C3 | O4 | C11 | 123.5° | 118.9° |
| C2 | C3 | O4 | H3 | 119.4° | 122.3° |
| C2 | C3 | O4 | C4 | 139.0° | 159.4° |
| C2 | C3 | C11 | H3 | 122.2° | 122.2° |
| C2 | C3 | C11 | C10 | 150.5° | 142.8° |
| C2 | C3 | C11 | O6 | 89.5° | 98.5° |
| C3 | C2 | H1 | H2 | 121.3° | 120.0° |
| C2 | C3 | C11 | H11 | 33.3° | 24.2° |
| N2 | C9 | N6 | C8 | 179.6° | 180.0° |
| C9 | N2 | C4 | O4 | 121.7° | 159.5° |
| C9 | N2 | C4 | C10 | 118.2° | 85.0° |
| C9 | N2 | C4 | H4 | 2.7° | 37.2° |
| C9 | N2 | C5 | H5 | 179.4° | 180.0° |
| N6 | C9 | N2 | C4 | 3.3° | 0.4° |
| C9 | N6 | C8 | CL | 179.1° | 180.0° |
| N2 | C4 | O4 | C3 | 118.1° | 159.4° |
| N2 | C4 | O4 | C10 | 124.5° | 118.9° |
| N2 | C4 | O4 | H4 | 118.6° | 122.3° |
| N2 | C4 | C10 | C11 | 95.6° | 142.9° |
| N2 | C4 | C10 | H4 | 121.4° | 122.2° |
| N2 | C4 | C10 | O5 | 144.9° | 98.4° |
| C4 | N2 | C5 | H5 | 3.5° | 0.0° |
| N2 | C4 | C10 | H10 | 21.5° | 24.1° |
| O4 | C3 | C11 | H3 | 117.9° | 118.9° |
| O4 | C3 | C11 | C10 | 30.6° | 23.9° |
| O4 | C3 | C11 | O6 | 150.7° | 142.6° |
| C3 | O4 | C4 | C10 | 6.3° | 40.5° |
| O4 | C3 | C2 | H1 | 137.0° | 170.4° |
| O4 | C3 | C2 | H2 | 16.1° | 50.4° |
| C3 | O4 | C4 | H4 | 123.3° | 78.4° |
| O4 | C3 | C11 | H11 | 86.6° | 94.7° |
| C4 | O4 | C3 | C11 | 15.5° | 40.5° |
| O4 | C4 | C10 | C11 | 25.1° | 24.0° |
| O4 | C4 | C10 | H4 | 117.9° | 118.8° |
| O4 | C4 | C10 | O5 | 94.4° | 142.7° |
| C4 | O4 | C3 | H3 | 101.7° | 78.4° |
| O4 | C4 | C10 | H10 | 142.2° | 94.8° |
| C3 | C11 | C10 | O6 | 117.2° | 118.7° |
| C3 | C11 | C10 | H11 | 117.3° | 118.6° |
| C3 | C11 | O6 | H11 | 121.8° | 122.6° |
| C3 | C11 | C10 | C4 | 33.1° | 0.0° |
| C3 | C11 | C10 | O5 | 84.1° | 118.7° |
| C11 | C3 | C2 | H1 | 105.0° | 55.0° |
| C11 | C3 | C2 | H2 | 134.1° | 65.0° |
| C3 | C11 | O6 | H7 | 180.0° | 180.0° |
| C3 | C11 | C10 | H10 | 150.3° | 118.6° |
| C10 | C11 | O6 | H11 | 124.7° | 122.7° |
| C11 | C10 | C4 | O5 | 119.5° | 118.7° |
| C11 | C10 | C4 | H10 | 117.1° | 118.8° |
| C11 | C10 | O5 | H10 | 124.8° | 122.8° |
| C10 | C11 | C3 | H3 | 87.3° | 94.9° |
| C11 | C10 | C4 | H4 | 143.0° | 94.8° |
| C11 | C10 | O5 | H6 | 180.0° | 65.3° |
| C10 | C11 | O6 | H7 | 66.5° | 65.3° |
| O6 | C11 | C10 | C4 | 150.3° | 118.7° |
| O6 | C11 | C10 | O5 | 33.1° | 0.0° |
| O6 | C11 | C3 | H3 | 32.8° | 23.8° |
| O6 | C11 | C10 | H10 | 92.5° | 122.7° |
| C4 | C10 | O5 | H10 | 122.5° | 122.5° |
| C4 | C10 | O5 | H6 | 67.3° | 180.0° |
| C4 | C10 | C11 | H11 | 84.1° | 118.7° |
| O5 | C10 | C4 | H4 | 23.5° | 23.8° |
| O5 | C10 | C11 | H11 | 158.7° | 122.7° |
| H1 | C2 | C3 | H3 | 17.0° | 67.3° |
| H2 | C2 | C3 | H3 | 103.8° | 172.7° |
| H3 | C3 | C11 | H11 | 155.5° | 146.4° |
| H4 | C4 | C10 | H10 | 99.9° | 146.4° |
| H6 | O5 | C10 | H10 | 55.2° | 57.5° |
| H7 | O6 | C11 | H11 | 58.2° | 57.4° |
| H10 | C10 | C11 | H11 | 33.0° | 0.0° |
| H13 | C | N | H15 | 60.1° | 60.0° |
| H13 | C | N | H16 | 59.9° | 176.1° |
| H14 | C | N | H15 | 60.1° | 60.0° |
| H14 | C | N | H16 | 180.0° | 63.9° |
