DCV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.14Å | |
| C1 | N1 | sing | 1.35Å | 1.48Å | |
| C1 | C5 | sing | 1.51Å | 1.51Å | |
| O2 | N1 | sing | 1.42Å | 1.43Å | |
| N1 | C2 | sing | 1.46Å | 1.48Å | |
| CL1 | CAG | sing | 1.74Å | 1.74Å | |
| C3 | C2 | sing | 1.53Å | 1.56Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| CL2 | CAH | sing | 1.74Å | 1.73Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| CAC | C4 | sing | 1.51Å | 1.54Å | |
| C4 | PA1 | sing | 1.82Å | 1.67Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C5 | H5B | sing | 1.09Å | 1.10Å | |
| PA1 | OP3 | doub | 1.48Å | 1.50Å | |
| PA1 | OP1 | sing | 1.61Å | 1.52Å | |
| PA1 | OP2 | sing | 1.61Å | 1.52Å | |
| CAE | CAC | doub | 1.38Å | 1.44Å | Aromatic |
| CAD | CAC | sing | 1.38Å | 1.43Å | Aromatic |
| CAF | CAD | doub | 1.38Å | 1.42Å | Aromatic |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAG | CAE | sing | 1.38Å | 1.44Å | Aromatic |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAH | CAF | sing | 1.38Å | 1.42Å | Aromatic |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAH | CAG | doub | 1.38Å | 1.44Å | Aromatic |
| OP1 | HOP1 | sing | 0.97Å | 0.95Å | |
| OP2 | HOP2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N1 | 117.9° | 120.0° |
| O1 | C1 | C5 | 120.2° | 120.0° |
| N1 | C1 | C5 | 121.8° | 120.0° |
| C1 | N1 | O2 | 120.3° | 120.0° |
| C1 | N1 | C2 | 121.7° | 120.0° |
| C1 | C5 | H5 | 109.5° | 109.5° |
| C1 | C5 | H5A | 109.5° | 109.5° |
| C1 | C5 | H5B | 109.5° | 109.5° |
| O2 | N1 | C2 | 118.0° | 120.0° |
| N1 | O2 | HO2 | 109.5° | 114.0° |
| N1 | C2 | C3 | 105.6° | 109.5° |
| N1 | C2 | H2 | 110.8° | 109.5° |
| N1 | C2 | H2A | 110.8° | 109.5° |
| CL1 | CAG | CAE | 117.4° | 120.0° |
| CL1 | CAG | CAH | 122.9° | 120.0° |
| C3 | C2 | H2 | 110.8° | 109.4° |
| C3 | C2 | H2A | 110.8° | 109.4° |
| C2 | C3 | C4 | 107.6° | 109.5° |
| C2 | C3 | H3 | 110.1° | 109.5° |
| C2 | C3 | H3A | 110.1° | 109.5° |
| H2 | C2 | H2A | 108.1° | 109.5° |
| CL2 | CAH | CAF | 116.6° | 120.0° |
| CL2 | CAH | CAG | 123.9° | 120.0° |
| C4 | C3 | H3 | 110.1° | 109.4° |
| C4 | C3 | H3A | 110.1° | 109.5° |
| C3 | C4 | CAC | 107.7° | 109.5° |
| C3 | C4 | PA1 | 123.0° | 109.5° |
| C3 | C4 | H4 | 101.4° | 109.5° |
| H3 | C3 | H3A | 108.8° | 109.5° |
| CAC | C4 | PA1 | 111.0° | 109.5° |
| CAC | C4 | H4 | 116.1° | 109.5° |
| C4 | CAC | CAE | 122.4° | 120.0° |
| C4 | CAC | CAD | 118.6° | 120.0° |
| PA1 | C4 | H4 | 97.4° | 109.5° |
| C4 | PA1 | OP3 | 111.7° | 109.5° |
| C4 | PA1 | OP1 | 109.6° | 109.5° |
| C4 | PA1 | OP2 | 109.2° | 109.5° |
| H5 | C5 | H5A | 109.4° | 109.4° |
| H5 | C5 | H5B | 109.5° | 109.4° |
| H5A | C5 | H5B | 109.5° | 109.4° |
| OP3 | PA1 | OP1 | 108.9° | 109.4° |
| OP3 | PA1 | OP2 | 108.1° | 109.5° |
| OP1 | PA1 | OP2 | 109.3° | 109.5° |
| PA1 | OP1 | HOP1 | 109.5° | 114.0° |
| PA1 | OP2 | HOP2 | 109.5° | 114.0° |
| CAE | CAC | CAD | 119.0° | 120.0° |
| CAC | CAE | CAG | 120.2° | 120.0° |
| CAC | CAE | HAE | 119.9° | 120.0° |
| CAC | CAD | CAF | 120.9° | 120.1° |
| CAC | CAD | HAD | 119.5° | 120.0° |
| CAF | CAD | HAD | 119.6° | 119.9° |
| CAD | CAF | CAH | 120.6° | 120.0° |
| CAD | CAF | HAF | 119.7° | 120.0° |
| CAG | CAE | HAE | 119.9° | 120.0° |
| CAE | CAG | CAH | 119.7° | 120.0° |
| CAH | CAF | HAF | 119.7° | 120.0° |
| CAF | CAH | CAG | 119.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N1 | C5 | 179.6° | 179.7° |
| O1 | C1 | N1 | O2 | 0.1° | 179.7° |
| O1 | C1 | N1 | C2 | 179.2° | 0.3° |
| O1 | C1 | C5 | H5 | 0.0° | 179.7° |
| O1 | C1 | C5 | H5A | 120.0° | 60.3° |
| O1 | C1 | C5 | H5B | 120.0° | 59.7° |
| C1 | N1 | O2 | C2 | 179.3° | 180.0° |
| C1 | N1 | C2 | C3 | 127.6° | 75.0° |
| C1 | N1 | C2 | H2 | 112.4° | 165.0° |
| C1 | N1 | C2 | H2A | 7.6° | 45.0° |
| C1 | N1 | O2 | HO2 | 0.0° | 180.0° |
| N1 | C1 | C5 | H5 | 179.6° | 0.0° |
| N1 | C1 | C5 | H5A | 60.4° | 120.0° |
| N1 | C1 | C5 | H5B | 59.6° | 120.0° |
| C5 | C1 | N1 | O2 | 179.7° | 0.0° |
| C5 | C1 | N1 | C2 | 0.4° | 180.0° |
| C1 | C5 | H5 | H5A | 120.0° | 120.1° |
| C1 | C5 | H5 | H5B | 120.0° | 120.0° |
| C1 | C5 | H5A | H5B | 120.0° | 120.0° |
| O2 | N1 | C2 | C3 | 53.0° | 105.0° |
| O2 | N1 | C2 | H2 | 67.0° | 15.0° |
| O2 | N1 | C2 | H2A | 173.0° | 135.1° |
| N1 | C2 | C3 | H2 | 120.0° | 120.0° |
| N1 | C2 | C3 | H2A | 120.0° | 120.0° |
| N1 | C2 | H2 | H2A | 121.6° | 120.1° |
| C2 | N1 | O2 | HO2 | 179.3° | 0.0° |
| N1 | C2 | C3 | C4 | 134.6° | 177.8° |
| N1 | C2 | C3 | H3 | 105.4° | 62.2° |
| N1 | C2 | C3 | H3A | 14.6° | 57.8° |
| CL1 | CAG | CAH | CL2 | 0.0° | 0.0° |
| CL1 | CAG | CAE | CAC | 179.8° | 179.9° |
| CL1 | CAG | CAE | CAH | 179.9° | 180.0° |
| CL1 | CAG | CAE | HAE | 0.2° | 0.0° |
| CL1 | CAG | CAH | CAF | 180.0° | 179.7° |
| C3 | C2 | H2 | H2A | 121.6° | 120.0° |
| C2 | C3 | C4 | H3 | 120.0° | 120.0° |
| C2 | C3 | C4 | H3A | 120.0° | 120.1° |
| C2 | C3 | H3 | H3A | 120.8° | 120.0° |
| C2 | C3 | C4 | CAC | 178.9° | 65.6° |
| C2 | C3 | C4 | PA1 | 48.0° | 174.4° |
| C2 | C3 | C4 | H4 | 58.7° | 54.4° |
| H2 | C2 | C3 | C4 | 14.6° | 57.8° |
| H2 | C2 | C3 | H3 | 134.6° | 177.8° |
| H2 | C2 | C3 | H3A | 105.4° | 62.2° |
| H2A | C2 | C3 | C4 | 105.4° | 62.2° |
| H2A | C2 | C3 | H3 | 14.6° | 57.8° |
| H2A | C2 | C3 | H3A | 134.6° | 177.8° |
| CL2 | CAH | CAF | CAD | 180.0° | 180.0° |
| CL2 | CAH | CAG | CAE | 179.9° | 180.0° |
| CL2 | CAH | CAF | CAG | 179.9° | 179.7° |
| CL2 | CAH | CAF | HAF | 0.0° | 0.0° |
| C4 | C3 | H3 | H3A | 120.7° | 120.0° |
| C3 | C4 | CAC | PA1 | 137.3° | 120.0° |
| C3 | C4 | CAC | H4 | 112.8° | 120.0° |
| C3 | C4 | PA1 | H4 | 108.7° | 120.0° |
| C3 | C4 | PA1 | OP3 | 156.8° | 54.9° |
| C3 | C4 | PA1 | OP1 | 36.1° | 174.8° |
| C3 | C4 | PA1 | OP2 | 83.7° | 65.2° |
| C3 | C4 | CAC | CAE | 54.0° | 45.2° |
| C3 | C4 | CAC | CAD | 128.8° | 135.0° |
| H3 | C3 | C4 | CAC | 58.9° | 174.4° |
| H3 | C3 | C4 | PA1 | 72.1° | 54.4° |
| H3 | C3 | C4 | H4 | 178.7° | 65.6° |
| H3A | C3 | C4 | CAC | 61.1° | 54.4° |
| H3A | C3 | C4 | PA1 | 168.0° | 65.5° |
| H3A | C3 | C4 | H4 | 61.3° | 174.5° |
| CAC | C4 | PA1 | H4 | 121.7° | 120.0° |
| CAC | C4 | PA1 | OP3 | 27.2° | 65.1° |
| CAC | C4 | PA1 | OP1 | 93.5° | 54.9° |
| CAC | C4 | PA1 | OP2 | 146.7° | 174.9° |
| C4 | CAC | CAE | CAD | 177.1° | 179.8° |
| C4 | CAC | CAD | CAF | 176.9° | 180.0° |
| C4 | CAC | CAD | HAD | 3.1° | 0.0° |
| C4 | CAC | CAE | CAG | 176.9° | 180.0° |
| C4 | CAC | CAE | HAE | 3.1° | 0.0° |
| C4 | PA1 | OP3 | OP1 | 121.1° | 120.0° |
| C4 | PA1 | OP3 | OP2 | 120.2° | 120.0° |
| C4 | PA1 | OP1 | OP2 | 119.7° | 120.0° |
| PA1 | C4 | CAC | CAE | 83.3° | 74.7° |
| PA1 | C4 | CAC | CAD | 93.9° | 105.1° |
| C4 | PA1 | OP1 | HOP1 | 122.4° | 60.0° |
| C4 | PA1 | OP2 | HOP2 | 121.7° | 58.0° |
| H4 | C4 | PA1 | OP3 | 94.5° | 174.9° |
| H4 | C4 | PA1 | OP1 | 144.8° | 65.1° |
| H4 | C4 | PA1 | OP2 | 25.1° | 54.9° |
| H4 | C4 | CAC | CAE | 166.8° | 165.3° |
| H4 | C4 | CAC | CAD | 16.0° | 14.9° |
| H5 | C5 | H5A | H5B | 120.0° | 119.9° |
| OP3 | PA1 | OP1 | OP2 | 117.9° | 120.0° |
| OP3 | PA1 | OP1 | HOP1 | 0.0° | 60.0° |
| OP3 | PA1 | OP2 | HOP2 | 0.0° | 62.0° |
| OP1 | PA1 | OP2 | HOP2 | 118.4° | 178.0° |
| OP2 | PA1 | OP1 | HOP1 | 117.9° | 180.0° |
| CAE | CAC | CAD | CAF | 0.3° | 0.2° |
| CAE | CAC | CAD | HAD | 179.7° | 179.8° |
| CAC | CAE | CAG | HAE | 180.0° | 179.9° |
| CAC | CAE | CAG | CAH | 0.1° | 0.0° |
| CAC | CAD | CAF | HAD | 180.0° | 180.0° |
| CAD | CAC | CAE | CAG | 0.2° | 0.2° |
| CAD | CAC | CAE | HAE | 179.7° | 179.7° |
| CAC | CAD | CAF | CAH | 0.2° | 0.0° |
| CAC | CAD | CAF | HAF | 179.8° | 180.0° |
| CAD | CAF | CAH | HAF | 180.0° | 180.0° |
| CAD | CAF | CAH | CAG | 0.0° | 0.2° |
| HAD | CAD | CAF | CAH | 179.8° | 180.0° |
| HAD | CAD | CAF | HAF | 0.2° | 0.0° |
| CAE | CAG | CAH | CAF | 0.1° | 0.3° |
| HAE | CAE | CAG | CAH | 179.9° | 180.0° |
| HAF | CAF | CAH | CAG | 180.0° | 179.8° |
