JCL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C2 | sing | 1.35Å | 1.36Å | Aromatic |
| N3 | C4 | sing | 1.35Å | 1.36Å | Aromatic |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| N1 | C6 | sing | 1.37Å | 1.33Å | Aromatic |
| N1 | C2 | sing | 1.35Å | 1.33Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C6 | CL | sing | 1.74Å | 1.74Å | |
| C6 | C5 | doub | 1.35Å | 1.48Å | Aromatic |
| C5 | C7 | sing | 1.51Å | 1.52Å | |
| C5 | C4 | sing | 1.41Å | 1.48Å | Aromatic |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | H7C1 | sing | 1.09Å | 1.10Å | |
| C7 | H7C2 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.22Å | 1.25Å | |
| C4 | O2 | doub | 1.22Å | 1.27Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | H8C1 | sing | 1.09Å | 1.10Å | |
| C8 | H8C2 | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.53Å | 1.50Å | |
| C9 | H9C1 | sing | 1.09Å | 1.10Å | |
| C9 | H9C2 | sing | 1.09Å | 1.10Å | |
| C10 | O27 | sing | 1.43Å | 1.46Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| O27 | P | sing | 1.61Å | 1.62Å | |
| P | O1P | sing | 1.61Å | 1.51Å | |
| P | O2P | sing | 1.61Å | 1.51Å | |
| P | O3P | doub | 1.48Å | 1.51Å | |
| O1P | H1P | sing | 0.97Å | 0.95Å | |
| O2P | H2P | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N3 | C4 | 123.4° | 120.4° |
| C2 | N3 | H3 | 118.3° | 119.8° |
| N3 | C2 | N1 | 122.3° | 121.0° |
| N3 | C2 | O1 | 121.8° | 119.5° |
| C4 | N3 | H3 | 118.3° | 119.8° |
| N3 | C4 | C5 | 117.4° | 119.4° |
| N3 | C4 | O2 | 122.6° | 120.4° |
| C6 | N1 | C2 | 119.5° | 120.5° |
| C6 | N1 | H1 | 120.3° | 119.7° |
| N1 | C6 | CL | 116.3° | 120.2° |
| N1 | C6 | C5 | 123.6° | 119.6° |
| C2 | N1 | H1 | 120.2° | 119.7° |
| N1 | C2 | O1 | 115.9° | 119.5° |
| CL | C6 | C5 | 120.1° | 120.2° |
| C6 | C5 | C7 | 123.9° | 120.4° |
| C6 | C5 | C4 | 113.8° | 119.1° |
| C7 | C5 | C4 | 122.2° | 120.4° |
| C5 | C7 | C8 | 118.1° | 109.4° |
| C5 | C7 | H7C1 | 104.7° | 109.5° |
| C5 | C7 | H7C2 | 106.7° | 109.5° |
| C5 | C4 | O2 | 120.0° | 120.3° |
| C8 | C7 | H7C1 | 104.7° | 109.4° |
| C8 | C7 | H7C2 | 106.7° | 109.5° |
| C7 | C8 | C9 | 107.0° | 109.4° |
| C7 | C8 | H8C1 | 110.8° | 109.5° |
| C7 | C8 | H8C2 | 110.3° | 109.5° |
| H7C1 | C7 | H7C2 | 116.5° | 109.5° |
| C9 | C8 | H8C1 | 110.8° | 109.5° |
| C9 | C8 | H8C2 | 110.3° | 109.4° |
| C8 | C9 | C10 | 114.5° | 109.4° |
| C8 | C9 | H9C1 | 106.7° | 109.5° |
| C8 | C9 | H9C2 | 107.8° | 109.5° |
| H8C1 | C8 | H8C2 | 107.6° | 109.5° |
| C10 | C9 | H9C1 | 106.7° | 109.4° |
| C10 | C9 | H9C2 | 107.9° | 109.5° |
| C9 | C10 | O27 | 122.2° | 109.4° |
| C9 | C10 | H101 | 102.5° | 109.5° |
| C9 | C10 | H102 | 105.4° | 109.5° |
| H9C1 | C9 | H9C2 | 113.5° | 109.5° |
| O27 | C10 | H101 | 102.4° | 109.4° |
| O27 | C10 | H102 | 105.5° | 109.5° |
| C10 | O27 | P | 126.0° | 106.8° |
| H101 | C10 | H102 | 120.1° | 109.5° |
| O27 | P | O1P | 100.5° | 109.5° |
| O27 | P | O2P | 104.0° | 109.4° |
| O27 | P | O3P | 108.3° | 109.5° |
| O1P | P | O2P | 116.5° | 109.5° |
| O1P | P | O3P | 111.0° | 109.5° |
| P | O1P | H1P | 109.5° | 106.8° |
| O2P | P | O3P | 115.0° | 109.4° |
| P | O2P | H2P | 109.5° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N3 | C4 | H3 | 180.0° | 179.7° |
| N3 | C2 | N1 | C6 | 0.1° | 0.0° |
| N3 | C2 | N1 | O1 | 179.4° | 179.9° |
| N3 | C2 | N1 | H1 | 179.9° | 180.0° |
| C2 | N3 | C4 | C5 | 0.7° | 0.5° |
| C2 | N3 | C4 | O2 | 179.9° | 180.0° |
| C4 | N3 | C2 | N1 | 0.1° | 0.2° |
| N3 | C4 | C5 | C6 | 1.0° | 0.5° |
| N3 | C4 | C5 | C7 | 178.1° | 179.8° |
| N3 | C4 | C5 | O2 | 179.4° | 179.5° |
| C4 | N3 | C2 | O1 | 179.5° | 179.7° |
| H3 | N3 | C2 | N1 | 179.8° | 179.9° |
| H3 | N3 | C4 | C5 | 179.3° | 179.8° |
| H3 | N3 | C2 | O1 | 0.5° | 0.0° |
| H3 | N3 | C4 | O2 | 0.1° | 0.3° |
| C6 | N1 | C2 | H1 | 180.0° | 179.9° |
| N1 | C6 | CL | C5 | 179.7° | 180.0° |
| N1 | C6 | C5 | C7 | 177.9° | 180.0° |
| N1 | C6 | C5 | C4 | 0.8° | 0.3° |
| C6 | N1 | C2 | O1 | 179.2° | 179.9° |
| C2 | N1 | C6 | CL | 179.5° | 180.0° |
| C2 | N1 | C6 | C5 | 0.2° | 0.0° |
| H1 | N1 | C6 | CL | 0.5° | 0.0° |
| H1 | N1 | C6 | C5 | 179.8° | 179.9° |
| H1 | N1 | C2 | O1 | 0.8° | 0.1° |
| CL | C6 | C5 | C7 | 1.8° | 0.1° |
| CL | C6 | C5 | C4 | 178.9° | 179.7° |
| C6 | C5 | C7 | C4 | 176.9° | 179.7° |
| C6 | C5 | C7 | C8 | 56.7° | 95.0° |
| C6 | C5 | C7 | H7C1 | 172.6° | 24.9° |
| C6 | C5 | C7 | H7C2 | 63.3° | 145.0° |
| C6 | C5 | C4 | O2 | 179.6° | 180.0° |
| C5 | C7 | C8 | H7C1 | 115.9° | 120.0° |
| C5 | C7 | C8 | H7C2 | 120.0° | 120.0° |
| C5 | C7 | H7C1 | H7C2 | 117.6° | 120.1° |
| C7 | C5 | C4 | O2 | 2.5° | 0.3° |
| C5 | C7 | C8 | C9 | 158.7° | 180.0° |
| C5 | C7 | C8 | H8C1 | 80.3° | 60.0° |
| C5 | C7 | C8 | H8C2 | 38.7° | 60.0° |
| C4 | C5 | C7 | C8 | 126.4° | 85.3° |
| C4 | C5 | C7 | H7C1 | 10.5° | 154.7° |
| C4 | C5 | C7 | H7C2 | 113.6° | 34.7° |
| C8 | C7 | H7C1 | H7C2 | 117.5° | 120.0° |
| C7 | C8 | C9 | H8C1 | 120.9° | 120.0° |
| C7 | C8 | C9 | H8C2 | 120.0° | 120.0° |
| C7 | C8 | H8C1 | H8C2 | 120.6° | 120.1° |
| C7 | C8 | C9 | C10 | 105.3° | 180.0° |
| C7 | C8 | C9 | H9C1 | 137.0° | 60.0° |
| C7 | C8 | C9 | H9C2 | 14.7° | 60.0° |
| H7C1 | C7 | C8 | C9 | 42.8° | 60.0° |
| H7C1 | C7 | C8 | H8C1 | 163.8° | 180.0° |
| H7C1 | C7 | C8 | H8C2 | 77.2° | 60.0° |
| H7C2 | C7 | C8 | C9 | 81.3° | 60.0° |
| H7C2 | C7 | C8 | H8C1 | 39.7° | 60.0° |
| H7C2 | C7 | C8 | H8C2 | 158.7° | 180.0° |
| C9 | C8 | H8C1 | H8C2 | 120.7° | 120.0° |
| C8 | C9 | C10 | H9C1 | 117.8° | 120.0° |
| C8 | C9 | C10 | H9C2 | 120.0° | 120.0° |
| C8 | C9 | H9C1 | H9C2 | 118.6° | 120.0° |
| C8 | C9 | C10 | O27 | 130.2° | 180.0° |
| C8 | C9 | C10 | H101 | 16.6° | 60.1° |
| C8 | C9 | C10 | H102 | 109.8° | 60.0° |
| H8C1 | C8 | C9 | C10 | 15.7° | 60.0° |
| H8C1 | C8 | C9 | H9C1 | 102.1° | 180.0° |
| H8C1 | C8 | C9 | H9C2 | 135.7° | 60.0° |
| H8C2 | C8 | C9 | C10 | 134.8° | 60.0° |
| H8C2 | C8 | C9 | H9C1 | 17.0° | 60.0° |
| H8C2 | C8 | C9 | H9C2 | 105.2° | 180.0° |
| C10 | C9 | H9C1 | H9C2 | 118.6° | 120.0° |
| C9 | C10 | O27 | H101 | 113.6° | 119.9° |
| C9 | C10 | O27 | H102 | 120.0° | 120.0° |
| C9 | C10 | H101 | H102 | 116.3° | 120.1° |
| C9 | C10 | O27 | P | 95.0° | 180.0° |
| H9C1 | C9 | C10 | O27 | 112.0° | 60.0° |
| H9C1 | C9 | C10 | H101 | 134.4° | 180.0° |
| H9C1 | C9 | C10 | H102 | 8.0° | 60.0° |
| H9C2 | C9 | C10 | O27 | 10.2° | 60.0° |
| H9C2 | C9 | C10 | H101 | 103.4° | 60.0° |
| H9C2 | C9 | C10 | H102 | 130.2° | 180.0° |
| O27 | C10 | H101 | H102 | 116.3° | 120.0° |
| C10 | O27 | P | O1P | 134.4° | 175.0° |
| C10 | O27 | P | O2P | 13.5° | 65.0° |
| C10 | O27 | P | O3P | 109.2° | 54.9° |
| H101 | C10 | O27 | P | 151.4° | 60.0° |
| H102 | C10 | O27 | P | 25.0° | 60.0° |
| O27 | P | O1P | O2P | 111.5° | 120.0° |
| O27 | P | O1P | O3P | 114.4° | 120.0° |
| O27 | P | O2P | O3P | 118.2° | 120.0° |
| O27 | P | O1P | H1P | 66.2° | 180.0° |
| O27 | P | O2P | H2P | 123.6° | 60.0° |
| O1P | P | O2P | O3P | 132.3° | 120.0° |
| O1P | P | O2P | H2P | 126.9° | 60.0° |
| O2P | P | O1P | H1P | 45.3° | 60.0° |
| O3P | P | O1P | H1P | 179.5° | 60.0° |
| O3P | P | O2P | H2P | 5.4° | 180.0° |
