A1AQW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2A | C2 | sing | 1.51Å | 1.48Å | |
| N1 | C6 | sing | 1.32Å | 1.36Å | Aromatic |
| N1 | C2 | doub | 1.32Å | 1.32Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.45Å | Aromatic |
| C5 | C5A | sing | 1.51Å | 1.51Å | |
| C5 | C4 | sing | 1.40Å | 1.43Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.44Å | Aromatic |
| C3 | O3 | sing | 1.36Å | 1.26Å | |
| C5A | OP4 | sing | 1.43Å | 1.40Å | |
| C4 | C4A | sing | 1.48Å | 1.43Å | |
| OP4 | P | sing | 1.61Å | 1.71Å | |
| OP1 | P | doub | 1.48Å | 1.53Å | |
| OP3 | P | sing | 1.61Å | 1.53Å | |
| P | OP2 | sing | 1.61Å | 1.53Å | |
| C4A | NZ | doub | 1.29Å | 1.30Å | |
| NZ | CA | sing | 1.47Å | 1.45Å | |
| OXT | C | doub | 1.21Å | 1.24Å | |
| CA | C | sing | 1.51Å | 1.55Å | |
| C | O | sing | 1.34Å | 1.25Å | |
| CA | H1 | sing | 1.09Å | 1.10Å | |
| CA | H2 | sing | 1.09Å | 1.10Å | |
| O | H3 | sing | 0.97Å | 0.95Å | |
| C2A | H4 | sing | 1.09Å | 1.10Å | |
| C2A | H5 | sing | 1.09Å | 1.10Å | |
| C2A | H6 | sing | 1.09Å | 1.10Å | |
| C4A | H8 | sing | 1.08Å | 1.08Å | |
| C5A | H9 | sing | 1.09Å | 1.10Å | |
| C5A | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.08Å | 1.08Å | |
| OP2 | H12 | sing | 0.97Å | 0.95Å | |
| OP3 | H13 | sing | 0.97Å | 0.95Å | |
| O3 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2A | C2 | N1 | 120.9° | 119.6° |
| C2A | C2 | C3 | 120.8° | 119.6° |
| C2 | C2A | H4 | 109.5° | 109.5° |
| C2 | C2A | H5 | 109.5° | 109.5° |
| C2 | C2A | H6 | 109.5° | 109.4° |
| C6 | N1 | C2 | 126.2° | 122.2° |
| N1 | C6 | C5 | 119.6° | 121.1° |
| N1 | C6 | H11 | 120.2° | 119.5° |
| N1 | C2 | C3 | 118.3° | 120.8° |
| C6 | C5 | C5A | 118.7° | 120.5° |
| C6 | C5 | C4 | 118.4° | 119.0° |
| C5 | C6 | H11 | 120.2° | 119.4° |
| C2 | C3 | C4 | 116.7° | 118.9° |
| C2 | C3 | O3 | 118.9° | 120.6° |
| C5A | C5 | C4 | 122.8° | 120.5° |
| C5 | C5A | OP4 | 112.4° | 109.5° |
| C5 | C5A | H9 | 108.7° | 109.5° |
| C5 | C5A | H10 | 108.7° | 109.5° |
| C5 | C4 | C3 | 120.8° | 118.1° |
| C5 | C4 | C4A | 120.6° | 121.0° |
| C4 | C3 | O3 | 124.4° | 120.6° |
| C3 | C4 | C4A | 118.6° | 121.0° |
| C3 | O3 | H7 | 109.5° | 114.0° |
| C5A | OP4 | P | 115.0° | 123.0° |
| OP4 | C5A | H9 | 108.7° | 109.5° |
| OP4 | C5A | H10 | 108.7° | 109.4° |
| C4 | C4A | NZ | 123.1° | 120.1° |
| C4 | C4A | H8 | 118.5° | 120.0° |
| OP4 | P | OP1 | 105.1° | 109.5° |
| OP4 | P | OP3 | 104.2° | 109.5° |
| OP4 | P | OP2 | 100.7° | 109.5° |
| OP1 | P | OP3 | 114.5° | 109.5° |
| OP1 | P | OP2 | 114.6° | 109.5° |
| OP3 | P | OP2 | 115.5° | 109.4° |
| P | OP3 | H13 | 109.5° | 114.0° |
| P | OP2 | H12 | 109.5° | 114.0° |
| C4A | NZ | CA | 125.4° | 120.1° |
| NZ | C4A | H8 | 118.4° | 120.0° |
| NZ | CA | C | 112.6° | 109.5° |
| NZ | CA | H1 | 108.7° | 109.4° |
| NZ | CA | H2 | 108.7° | 109.4° |
| OXT | C | CA | 115.4° | 120.0° |
| OXT | C | O | 127.6° | 120.0° |
| CA | C | O | 117.0° | 120.0° |
| C | CA | H1 | 108.7° | 109.5° |
| C | CA | H2 | 108.7° | 109.5° |
| C | O | H3 | 109.5° | 117.0° |
| H1 | CA | H2 | 109.5° | 109.4° |
| H4 | C2A | H5 | 109.5° | 109.5° |
| H4 | C2A | H6 | 109.4° | 109.5° |
| H5 | C2A | H6 | 109.5° | 109.5° |
| H9 | C5A | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2A | C2 | N1 | C6 | 179.9° | 179.7° |
| C2A | C2 | N1 | C3 | 179.8° | 179.8° |
| C2A | C2 | C3 | C4 | 179.9° | 180.0° |
| C2A | C2 | C3 | O3 | 0.4° | 0.1° |
| C2 | C2A | H4 | H5 | 120.0° | 120.0° |
| C2 | C2A | H4 | H6 | 120.0° | 119.9° |
| C2 | C2A | H5 | H6 | 120.0° | 119.9° |
| N1 | C6 | C5 | H11 | 180.0° | 179.8° |
| C6 | N1 | C2 | C3 | 0.3° | 0.4° |
| N1 | C6 | C5 | C5A | 179.3° | 179.8° |
| N1 | C6 | C5 | C4 | 0.4° | 0.3° |
| C2 | N1 | C6 | C5 | 0.4° | 0.5° |
| N1 | C2 | C3 | C4 | 0.1° | 0.2° |
| N1 | C2 | C3 | O3 | 179.8° | 179.8° |
| N1 | C2 | C2A | H4 | 0.0° | 90.2° |
| N1 | C2 | C2A | H5 | 120.0° | 29.8° |
| N1 | C2 | C2A | H6 | 120.0° | 149.8° |
| C2 | N1 | C6 | H11 | 179.5° | 179.8° |
| C6 | C5 | C5A | C4 | 178.8° | 179.9° |
| C6 | C5 | C4 | C3 | 0.3° | 0.0° |
| C6 | C5 | C5A | OP4 | 107.1° | 0.0° |
| C6 | C5 | C4 | C4A | 179.5° | 180.0° |
| C6 | C5 | C5A | H9 | 13.3° | 120.0° |
| C6 | C5 | C5A | H10 | 132.5° | 120.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | O3 | 179.7° | 180.0° |
| C2 | C3 | C4 | C4A | 179.7° | 179.9° |
| C3 | C2 | C2A | H4 | 179.8° | 89.9° |
| C3 | C2 | C2A | H5 | 59.8° | 150.0° |
| C3 | C2 | C2A | H6 | 60.2° | 30.1° |
| C2 | C3 | O3 | H7 | 180.0° | 89.9° |
| C5A | C5 | C4 | C3 | 179.1° | 180.0° |
| C5 | C5A | OP4 | H9 | 120.4° | 120.1° |
| C5 | C5A | OP4 | H10 | 120.4° | 120.0° |
| C5A | C5 | C4 | C4A | 0.7° | 0.1° |
| C5 | C5A | OP4 | P | 165.4° | 180.0° |
| C5 | C5A | H9 | H10 | 118.6° | 120.0° |
| C5A | C5 | C6 | H11 | 0.7° | 0.0° |
| C5 | C4 | C3 | C4A | 179.8° | 179.9° |
| C5 | C4 | C3 | O3 | 179.8° | 180.0° |
| C4 | C5 | C5A | OP4 | 74.1° | 180.0° |
| C5 | C4 | C4A | NZ | 163.7° | 180.0° |
| C5 | C4 | C4A | H8 | 16.3° | 0.1° |
| C4 | C5 | C5A | H9 | 165.4° | 59.9° |
| C4 | C5 | C5A | H10 | 46.3° | 60.1° |
| C4 | C5 | C6 | H11 | 179.5° | 180.0° |
| C3 | C4 | C4A | NZ | 16.1° | 0.1° |
| C3 | C4 | C4A | H8 | 163.9° | 180.0° |
| C4 | C3 | O3 | H7 | 0.3° | 90.0° |
| O3 | C3 | C4 | C4A | 0.1° | 0.1° |
| C5A | OP4 | P | OP1 | 45.8° | 55.0° |
| C5A | OP4 | P | OP3 | 166.5° | 175.0° |
| C5A | OP4 | P | OP2 | 73.5° | 65.0° |
| OP4 | C5A | H9 | H10 | 118.7° | 119.9° |
| C4 | C4A | NZ | H8 | 180.0° | 179.9° |
| C4 | C4A | NZ | CA | 180.0° | 179.9° |
| OP4 | P | OP1 | OP3 | 113.7° | 120.0° |
| OP4 | P | OP1 | OP2 | 109.5° | 120.0° |
| OP4 | P | OP3 | OP2 | 109.4° | 120.0° |
| P | OP4 | C5A | H9 | 74.2° | 60.0° |
| P | OP4 | C5A | H10 | 44.9° | 60.0° |
| OP4 | P | OP2 | H12 | 112.2° | 59.9° |
| OP4 | P | OP3 | H13 | 114.2° | 180.0° |
| OP1 | P | OP3 | OP2 | 136.4° | 120.0° |
| OP1 | P | OP2 | H12 | 0.0° | 179.9° |
| OP1 | P | OP3 | H13 | 0.0° | 60.0° |
| OP3 | P | OP2 | H12 | 136.3° | 60.0° |
| OP2 | P | OP3 | H13 | 136.4° | 60.0° |
| C4A | NZ | CA | C | 171.9° | 115.0° |
| C4A | NZ | CA | H1 | 51.5° | 124.9° |
| C4A | NZ | CA | H2 | 67.6° | 5.0° |
| NZ | CA | C | OXT | 2.3° | 0.0° |
| NZ | CA | C | H1 | 120.4° | 120.0° |
| NZ | CA | C | H2 | 120.5° | 120.0° |
| NZ | CA | C | O | 177.8° | 180.0° |
| NZ | CA | H1 | H2 | 118.6° | 119.9° |
| CA | NZ | C4A | H8 | 0.0° | 0.0° |
| OXT | C | CA | O | 180.0° | 180.0° |
| OXT | C | CA | H1 | 118.2° | 120.0° |
| OXT | C | CA | H2 | 122.7° | 120.0° |
| OXT | C | O | H3 | 0.0° | 0.0° |
| C | CA | H1 | H2 | 118.6° | 120.1° |
| CA | C | O | H3 | 180.0° | 180.0° |
| O | C | CA | H1 | 61.8° | 60.0° |
| O | C | CA | H2 | 57.3° | 60.0° |
| H4 | C2A | H5 | H6 | 120.0° | 120.0° |
