FOM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | N1 | sing | 1.42Å | 1.29Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| N1 | C1 | sing | 1.35Å | 1.34Å | |
| N1 | C2 | sing | 1.46Å | 1.47Å | |
| C1 | O1 | doub | 1.21Å | 1.19Å | |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C4 | PA1 | sing | 1.82Å | 1.78Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| PA1 | OP1 | doub | 1.48Å | 1.60Å | |
| PA1 | OP2 | sing | 1.61Å | 1.59Å | |
| PA1 | OP3 | sing | 1.61Å | 1.59Å | |
| OP2 | HP2 | sing | 0.97Å | 0.95Å | |
| OP3 | HP3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | O2 | HO2 | 120.0° | 106.8° |
| O2 | N1 | C1 | 120.0° | 120.0° |
| O2 | N1 | C2 | 118.5° | 120.0° |
| C1 | N1 | C2 | 121.5° | 120.1° |
| N1 | C1 | O1 | 130.2° | 120.1° |
| N1 | C1 | H1 | 122.3° | 120.0° |
| N1 | C2 | C3 | 113.6° | 109.5° |
| N1 | C2 | H21 | 110.7° | 109.5° |
| N1 | C2 | H22 | 110.7° | 109.5° |
| O1 | C1 | H1 | 107.5° | 120.0° |
| C3 | C2 | H21 | 110.8° | 109.5° |
| C3 | C2 | H22 | 110.7° | 109.5° |
| C2 | C3 | C4 | 112.1° | 109.4° |
| C2 | C3 | H31 | 111.2° | 109.4° |
| C2 | C3 | H32 | 111.2° | 109.4° |
| H21 | C2 | H22 | 99.6° | 109.4° |
| C4 | C3 | H31 | 111.3° | 109.5° |
| C4 | C3 | H32 | 111.3° | 109.5° |
| C3 | C4 | PA1 | 115.1° | 109.5° |
| C3 | C4 | H41 | 110.1° | 109.5° |
| C3 | C4 | H42 | 110.1° | 109.5° |
| H31 | C3 | H32 | 99.1° | 109.5° |
| PA1 | C4 | H41 | 110.2° | 109.4° |
| PA1 | C4 | H42 | 110.2° | 109.5° |
| C4 | PA1 | OP1 | 108.0° | 109.5° |
| C4 | PA1 | OP2 | 107.6° | 109.5° |
| C4 | PA1 | OP3 | 118.2° | 109.4° |
| H41 | C4 | H42 | 100.1° | 109.5° |
| OP1 | PA1 | OP2 | 103.2° | 109.5° |
| OP1 | PA1 | OP3 | 111.0° | 109.4° |
| OP2 | PA1 | OP3 | 107.8° | 109.5° |
| PA1 | OP2 | HP2 | 107.6° | 106.9° |
| PA1 | OP3 | HP3 | 118.2° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | N1 | C1 | C2 | 180.0° | 180.0° |
| O2 | N1 | C1 | O1 | 0.0° | 0.0° |
| O2 | N1 | C1 | H1 | 180.0° | 180.0° |
| O2 | N1 | C2 | C3 | 44.4° | 90.0° |
| O2 | N1 | C2 | H21 | 80.9° | 30.0° |
| O2 | N1 | C2 | H22 | 169.6° | 150.0° |
| HO2 | O2 | N1 | C1 | 180.0° | 0.0° |
| HO2 | O2 | N1 | C2 | 0.0° | 180.0° |
| N1 | C1 | O1 | H1 | 180.0° | 180.0° |
| C1 | N1 | C2 | C3 | 135.6° | 90.0° |
| C1 | N1 | C2 | H21 | 99.1° | 150.0° |
| C1 | N1 | C2 | H22 | 10.4° | 30.0° |
| C2 | N1 | C1 | O1 | 180.0° | 180.0° |
| C2 | N1 | C1 | H1 | 0.0° | 0.0° |
| N1 | C2 | C3 | H21 | 125.2° | 120.0° |
| N1 | C2 | C3 | H22 | 125.3° | 120.0° |
| N1 | C2 | H21 | H22 | 116.5° | 120.0° |
| N1 | C2 | C3 | C4 | 155.0° | 180.0° |
| N1 | C2 | C3 | H31 | 79.7° | 60.0° |
| N1 | C2 | C3 | H32 | 29.7° | 60.0° |
| C3 | C2 | H21 | H22 | 116.6° | 120.0° |
| C2 | C3 | C4 | H31 | 125.3° | 119.9° |
| C2 | C3 | C4 | H32 | 125.2° | 120.0° |
| C2 | C3 | H31 | H32 | 117.1° | 120.0° |
| C2 | C3 | C4 | PA1 | 87.4° | 180.0° |
| C2 | C3 | C4 | H41 | 37.8° | 60.0° |
| C2 | C3 | C4 | H42 | 147.3° | 60.0° |
| H21 | C2 | C3 | C4 | 29.8° | 60.0° |
| H21 | C2 | C3 | H31 | 155.0° | 180.0° |
| H21 | C2 | C3 | H32 | 95.5° | 60.0° |
| H22 | C2 | C3 | C4 | 79.7° | 59.9° |
| H22 | C2 | C3 | H31 | 45.5° | 60.0° |
| H22 | C2 | C3 | H32 | 155.0° | 179.9° |
| C4 | C3 | H31 | H32 | 117.2° | 120.1° |
| C3 | C4 | PA1 | H41 | 125.2° | 120.0° |
| C3 | C4 | PA1 | H42 | 125.2° | 120.0° |
| C3 | C4 | H41 | H42 | 115.9° | 120.1° |
| C3 | C4 | PA1 | OP1 | 50.9° | 59.9° |
| C3 | C4 | PA1 | OP2 | 59.9° | 180.0° |
| C3 | C4 | PA1 | OP3 | 177.9° | 60.0° |
| H31 | C3 | C4 | PA1 | 147.3° | 60.1° |
| H31 | C3 | C4 | H41 | 87.4° | 180.0° |
| H31 | C3 | C4 | H42 | 22.0° | 59.9° |
| H32 | C3 | C4 | PA1 | 37.8° | 60.0° |
| H32 | C3 | C4 | H41 | 163.0° | 59.9° |
| H32 | C3 | C4 | H42 | 87.5° | 180.0° |
| PA1 | C4 | H41 | H42 | 116.0° | 120.0° |
| C4 | PA1 | OP1 | OP2 | 113.7° | 120.1° |
| C4 | PA1 | OP1 | OP3 | 131.1° | 119.9° |
| C4 | PA1 | OP2 | OP3 | 128.4° | 120.0° |
| C4 | PA1 | OP2 | HP2 | 180.0° | 180.0° |
| C4 | PA1 | OP3 | HP3 | 180.0° | 60.1° |
| H41 | C4 | PA1 | OP1 | 176.1° | 60.1° |
| H41 | C4 | PA1 | OP2 | 65.3° | 60.0° |
| H41 | C4 | PA1 | OP3 | 56.9° | 180.0° |
| H42 | C4 | PA1 | OP1 | 74.4° | 180.0° |
| H42 | C4 | PA1 | OP2 | 174.9° | 59.9° |
| H42 | C4 | PA1 | OP3 | 52.7° | 60.1° |
| OP1 | PA1 | OP2 | OP3 | 117.5° | 119.9° |
| OP1 | PA1 | OP2 | HP2 | 66.0° | 59.9° |
| OP1 | PA1 | OP3 | HP3 | 54.5° | 180.0° |
| OP2 | PA1 | OP3 | HP3 | 57.9° | 60.0° |
| OP3 | PA1 | OP2 | HP2 | 51.6° | 60.0° |
