88B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | N1 | sing | 1.37Å | 1.41Å | |
| N1 | C | sing | 1.35Å | 1.33Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| C | C1 | sing | 1.51Å | 1.51Å | |
| O1 | C3 | doub | 1.21Å | 1.20Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C3 | O2 | sing | 1.34Å | 1.29Å | |
| C3 | C2 | sing | 1.51Å | 1.50Å | |
| N | H1 | sing | 1.01Å | 1.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| O2 | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | N1 | C | 121.4° | 120.0° |
| N1 | N | H1 | 109.5° | 111.0° |
| N1 | N | H2 | 109.5° | 110.9° |
| N | N1 | H7 | 119.3° | 120.0° |
| N1 | C | O | 123.0° | 120.0° |
| N1 | C | C1 | 115.4° | 120.0° |
| C | N1 | H7 | 119.2° | 120.0° |
| O | C | C1 | 121.5° | 120.0° |
| C | C1 | C2 | 111.7° | 109.4° |
| C | C1 | H3 | 108.9° | 109.4° |
| C | C1 | H4 | 108.9° | 109.5° |
| O1 | C3 | O2 | 123.1° | 120.0° |
| O1 | C3 | C2 | 123.2° | 120.0° |
| C1 | C2 | C3 | 112.2° | 109.4° |
| C2 | C1 | H3 | 108.9° | 109.5° |
| C2 | C1 | H4 | 108.9° | 109.5° |
| C1 | C2 | H5 | 108.8° | 109.4° |
| C1 | C2 | H6 | 108.8° | 109.4° |
| O2 | C3 | C2 | 113.7° | 120.0° |
| C3 | O2 | H8 | 109.5° | 117.0° |
| C3 | C2 | H5 | 108.8° | 109.5° |
| C3 | C2 | H6 | 108.8° | 109.5° |
| H1 | N | H2 | 109.5° | 111.0° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H5 | C2 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | N1 | C | H7 | 180.0° | 180.0° |
| N | N1 | C | O | 1.6° | 0.0° |
| N | N1 | C | C1 | 176.2° | 180.0° |
| N1 | N | H1 | H2 | 120.0° | 123.9° |
| N1 | C | O | C1 | 177.7° | 180.0° |
| N1 | C | C1 | C2 | 108.4° | 180.0° |
| C | N1 | N | H1 | 180.0° | 56.0° |
| C | N1 | N | H2 | 60.0° | 180.0° |
| N1 | C | C1 | H3 | 12.0° | 60.0° |
| N1 | C | C1 | H4 | 131.3° | 60.0° |
| O | C | C1 | C2 | 69.5° | 0.0° |
| O | C | C1 | H3 | 170.1° | 120.0° |
| O | C | C1 | H4 | 50.8° | 120.0° |
| O | C | N1 | H7 | 178.4° | 180.0° |
| C | C1 | C2 | H3 | 120.3° | 120.0° |
| C | C1 | C2 | H4 | 120.3° | 120.0° |
| C | C1 | C2 | C3 | 53.6° | 180.0° |
| C | C1 | H3 | H4 | 119.0° | 120.0° |
| C | C1 | C2 | H5 | 174.0° | 60.0° |
| C | C1 | C2 | H6 | 66.9° | 60.0° |
| C1 | C | N1 | H7 | 3.8° | 0.0° |
| O1 | C3 | C2 | C1 | 94.9° | 0.0° |
| O1 | C3 | O2 | C2 | 179.1° | 180.0° |
| O1 | C3 | C2 | H5 | 144.7° | 120.0° |
| O1 | C3 | C2 | H6 | 25.5° | 119.9° |
| O1 | C3 | O2 | H8 | 0.0° | 0.1° |
| C1 | C2 | C3 | O2 | 84.2° | 180.0° |
| C1 | C2 | C3 | H5 | 120.4° | 120.0° |
| C1 | C2 | C3 | H6 | 120.4° | 120.0° |
| C2 | C1 | H3 | H4 | 119.0° | 120.1° |
| C1 | C2 | H5 | H6 | 118.7° | 120.0° |
| O2 | C3 | C2 | H5 | 36.2° | 60.0° |
| O2 | C3 | C2 | H6 | 155.4° | 60.0° |
| C3 | C2 | C1 | H3 | 66.8° | 60.0° |
| C3 | C2 | C1 | H4 | 173.9° | 60.0° |
| C3 | C2 | H5 | H6 | 118.8° | 120.1° |
| C2 | C3 | O2 | H8 | 179.1° | 179.9° |
| H1 | N | N1 | H7 | 0.0° | 123.9° |
| H2 | N | N1 | H7 | 120.0° | 0.0° |
| H3 | C1 | C2 | H5 | 53.6° | 180.0° |
| H3 | C1 | C2 | H6 | 172.8° | 60.0° |
| H4 | C1 | C2 | H5 | 65.7° | 60.0° |
| H4 | C1 | C2 | H6 | 53.5° | 180.0° |
