FBJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C08 | sing | 1.55Å | 1.55Å | |
| C07 | C06 | sing | 1.51Å | 1.56Å | |
| C08 | C09 | sing | 1.55Å | 1.56Å | |
| C06 | C05 | doub | 1.33Å | 1.30Å | |
| C09 | C05 | sing | 1.51Å | 1.55Å | |
| C05 | C02 | sing | 1.47Å | 1.67Å | |
| N03 | C02 | sing | 1.35Å | 1.44Å | |
| N03 | O04 | sing | 1.42Å | 1.36Å | |
| C02 | O01 | doub | 1.22Å | 1.22Å | |
| C06 | H1 | sing | 1.08Å | 1.08Å | |
| C07 | H2 | sing | 1.09Å | 1.10Å | |
| C08 | H3 | sing | 1.09Å | 1.10Å | |
| C09 | H4 | sing | 1.09Å | 1.10Å | |
| C09 | H5 | sing | 1.09Å | 1.10Å | |
| N03 | H6 | sing | 0.97Å | 1.00Å | |
| O04 | H7 | sing | 0.97Å | 0.95Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | C07 | C06 | 102.8° | 104.8° |
| C07 | C08 | C09 | 106.0° | 101.6° |
| C08 | C07 | H2 | 111.1° | 110.4° |
| C07 | C08 | H3 | 110.3° | 110.9° |
| C08 | C07 | H8 | 111.1° | 110.3° |
| C07 | C08 | H9 | 110.3° | 110.9° |
| C07 | C06 | C05 | 115.7° | 110.8° |
| C07 | C06 | H1 | 122.1° | 124.7° |
| C06 | C07 | H2 | 111.1° | 110.2° |
| C06 | C07 | H8 | 111.1° | 110.5° |
| C08 | C09 | C05 | 106.1° | 104.8° |
| C09 | C08 | H3 | 110.3° | 111.3° |
| C08 | C09 | H4 | 110.3° | 110.4° |
| C08 | C09 | H5 | 110.3° | 110.3° |
| C09 | C08 | H9 | 110.3° | 110.9° |
| C06 | C05 | C09 | 108.8° | 110.7° |
| C06 | C05 | C02 | 131.9° | 124.7° |
| C05 | C06 | H1 | 122.2° | 124.5° |
| C09 | C05 | C02 | 115.5° | 124.6° |
| C05 | C09 | H4 | 110.3° | 110.7° |
| C05 | C09 | H5 | 110.3° | 110.1° |
| C05 | C02 | N03 | 120.0° | 120.0° |
| C05 | C02 | O01 | 120.7° | 120.0° |
| C02 | N03 | O04 | 124.4° | 120.0° |
| N03 | C02 | O01 | 119.3° | 120.0° |
| C02 | N03 | H6 | 117.8° | 120.0° |
| O04 | N03 | H6 | 117.8° | 119.9° |
| N03 | O04 | H7 | 109.5° | 114.0° |
| H2 | C07 | H8 | 109.5° | 110.4° |
| H3 | C08 | H9 | 109.5° | 110.9° |
| H4 | C09 | H5 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | C07 | C06 | H2 | 119.0° | 118.8° |
| C08 | C07 | C06 | H8 | 118.9° | 118.9° |
| C07 | C08 | C09 | H3 | 119.4° | 118.1° |
| C07 | C08 | C09 | H9 | 119.4° | 118.0° |
| C08 | C07 | C06 | C05 | 1.9° | 16.6° |
| C07 | C08 | C09 | C05 | 6.5° | 25.3° |
| C08 | C07 | C06 | H1 | 178.1° | 163.4° |
| C08 | C07 | H2 | H8 | 123.1° | 122.3° |
| C07 | C08 | H3 | H9 | 121.6° | 123.8° |
| C07 | C08 | C09 | H4 | 125.9° | 93.8° |
| C07 | C08 | C09 | H5 | 113.0° | 143.9° |
| C06 | C07 | C08 | C09 | 3.2° | 25.2° |
| C07 | C06 | C05 | H1 | 180.0° | 180.0° |
| C07 | C06 | C05 | C09 | 6.1° | 0.2° |
| C07 | C06 | C05 | C02 | 162.5° | 180.0° |
| C06 | C07 | H2 | H8 | 123.1° | 122.4° |
| C06 | C07 | C08 | H3 | 116.2° | 93.1° |
| C06 | C07 | C08 | H9 | 122.6° | 143.1° |
| C08 | C09 | C05 | C06 | 7.8° | 16.9° |
| C08 | C09 | C05 | H4 | 119.4° | 119.0° |
| C08 | C09 | C05 | H5 | 119.5° | 118.7° |
| C08 | C09 | C05 | C02 | 168.6° | 163.3° |
| C09 | C08 | C07 | H2 | 115.7° | 143.9° |
| C09 | C08 | H3 | H9 | 121.6° | 123.9° |
| C08 | C09 | H4 | H5 | 121.5° | 122.3° |
| C09 | C08 | C07 | H8 | 122.1° | 93.8° |
| C06 | C05 | C09 | C02 | 160.7° | 179.8° |
| C06 | C05 | C02 | N03 | 28.8° | 179.7° |
| C06 | C05 | C02 | O01 | 151.2° | 0.0° |
| C05 | C06 | C07 | H2 | 120.8° | 135.4° |
| C06 | C05 | C09 | H4 | 127.3° | 102.0° |
| C06 | C05 | C09 | H5 | 111.6° | 135.6° |
| C05 | C06 | C07 | H8 | 117.1° | 102.2° |
| C09 | C05 | C02 | N03 | 126.3° | 0.0° |
| C09 | C05 | C02 | O01 | 53.6° | 179.7° |
| C09 | C05 | C06 | H1 | 173.9° | 179.8° |
| C05 | C09 | C08 | H3 | 113.0° | 92.8° |
| C05 | C09 | H4 | H5 | 121.6° | 122.2° |
| C05 | C09 | C08 | H9 | 125.9° | 143.3° |
| C05 | C02 | N03 | O01 | 179.9° | 179.7° |
| C05 | C02 | N03 | O04 | 179.8° | 179.7° |
| C02 | C05 | C06 | H1 | 17.5° | 0.0° |
| C02 | C05 | C09 | H4 | 72.0° | 77.7° |
| C02 | C05 | C09 | H5 | 49.1° | 44.6° |
| C05 | C02 | N03 | H6 | 0.2° | 0.3° |
| C02 | N03 | O04 | H6 | 180.0° | 180.0° |
| C02 | N03 | O04 | H7 | 0.0° | 180.0° |
| O04 | N03 | C02 | O01 | 0.1° | 0.0° |
| O01 | C02 | N03 | H6 | 179.9° | 180.0° |
| H1 | C06 | C07 | H2 | 59.2° | 44.6° |
| H1 | C06 | C07 | H8 | 62.9° | 77.8° |
| H2 | C07 | C08 | H3 | 124.9° | 25.6° |
| H2 | C07 | C08 | H9 | 3.7° | 98.2° |
| H3 | C08 | C09 | H4 | 6.5° | 148.1° |
| H3 | C08 | C09 | H5 | 127.6° | 25.8° |
| H3 | C08 | C07 | H8 | 2.7° | 147.9° |
| H4 | C09 | C08 | H9 | 114.6° | 24.1° |
| H5 | C09 | C08 | H9 | 6.4° | 98.2° |
| H6 | N03 | O04 | H7 | 179.9° | 0.1° |
| H8 | C07 | C08 | H9 | 118.4° | 24.2° |
