JFM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O04 | S02 | doub | 1.42Å | 1.37Å | |
| N05 | S02 | sing | 1.66Å | 1.60Å | |
| N05 | C06 | sing | 1.46Å | 1.53Å | |
| S02 | O03 | doub | 1.42Å | 1.36Å | |
| S02 | C01 | sing | 1.81Å | 1.65Å | |
| C07 | C06 | sing | 1.53Å | 1.61Å | |
| C07 | C08 | sing | 1.51Å | 1.52Å | |
| C09 | C08 | doub | 1.38Å | 1.37Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C08 | C13 | sing | 1.38Å | 1.36Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O04 | S02 | N05 | 105.2° | 104.3° |
| O04 | S02 | O03 | 117.8° | 121.0° |
| O04 | S02 | C01 | 109.0° | 110.5° |
| S02 | N05 | C06 | 124.5° | 120.0° |
| N05 | S02 | O03 | 112.1° | 104.3° |
| N05 | S02 | C01 | 103.8° | 104.4° |
| S02 | N05 | H051 | 105.6° | 119.9° |
| N05 | C06 | C07 | 115.5° | 109.5° |
| C06 | N05 | H051 | 105.6° | 120.0° |
| N05 | C06 | H061 | 107.9° | 109.5° |
| N05 | C06 | H062 | 107.9° | 109.5° |
| O03 | S02 | C01 | 108.1° | 110.5° |
| S02 | C01 | H011 | 109.5° | 109.5° |
| S02 | C01 | H012 | 109.5° | 109.5° |
| S02 | C01 | H013 | 109.5° | 109.5° |
| C06 | C07 | C08 | 110.7° | 109.4° |
| C07 | C06 | H061 | 107.9° | 109.4° |
| C07 | C06 | H062 | 107.9° | 109.4° |
| C06 | C07 | H071 | 109.1° | 109.4° |
| C06 | C07 | H072 | 109.1° | 109.4° |
| C07 | C08 | C09 | 119.3° | 120.0° |
| C07 | C08 | C13 | 122.0° | 120.0° |
| C08 | C07 | H071 | 109.2° | 109.5° |
| C08 | C07 | H072 | 109.2° | 109.5° |
| C08 | C09 | C10 | 122.0° | 120.0° |
| C09 | C08 | C13 | 118.5° | 120.0° |
| C08 | C09 | H091 | 119.0° | 120.0° |
| C09 | C10 | C11 | 119.4° | 120.0° |
| C09 | C10 | H101 | 120.3° | 120.0° |
| C10 | C09 | H091 | 119.0° | 120.0° |
| C08 | C13 | C12 | 120.5° | 120.0° |
| C08 | C13 | H131 | 119.7° | 120.0° |
| C10 | C11 | C12 | 118.8° | 120.0° |
| C11 | C10 | H101 | 120.3° | 120.0° |
| C10 | C11 | H111 | 120.6° | 120.0° |
| C13 | C12 | C11 | 120.7° | 120.1° |
| C12 | C13 | H131 | 119.7° | 120.1° |
| C13 | C12 | H121 | 119.6° | 120.0° |
| C12 | C11 | H111 | 120.6° | 120.0° |
| C11 | C12 | H121 | 119.6° | 120.0° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.4° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H061 | C06 | H062 | 109.5° | 109.5° |
| H071 | C07 | H072 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O04 | S02 | N05 | O03 | 129.2° | 127.9° |
| O04 | S02 | N05 | C01 | 114.4° | 116.1° |
| O04 | S02 | N05 | C06 | 163.5° | 178.9° |
| O04 | S02 | O03 | C01 | 123.9° | 131.5° |
| O04 | S02 | C01 | H011 | 180.0° | 171.7° |
| O04 | S02 | C01 | H012 | 60.0° | 51.6° |
| O04 | S02 | C01 | H013 | 60.0° | 68.3° |
| O04 | S02 | N05 | H051 | 74.4° | 1.1° |
| S02 | N05 | C06 | H051 | 122.0° | 179.9° |
| N05 | S02 | O03 | C01 | 113.8° | 111.7° |
| S02 | N05 | C06 | C07 | 154.5° | 165.0° |
| N05 | S02 | C01 | H011 | 68.3° | 60.0° |
| N05 | S02 | C01 | H012 | 51.7° | 60.0° |
| N05 | S02 | C01 | H013 | 171.7° | 180.0° |
| S02 | N05 | C06 | H061 | 84.7° | 75.0° |
| S02 | N05 | C06 | H062 | 33.6° | 45.1° |
| C06 | N05 | S02 | O03 | 67.3° | 51.1° |
| C06 | N05 | S02 | C01 | 49.1° | 65.0° |
| N05 | C06 | C07 | H061 | 120.9° | 120.0° |
| N05 | C06 | C07 | H062 | 120.9° | 120.0° |
| N05 | C06 | C07 | C08 | 140.0° | 180.0° |
| N05 | C06 | H061 | H062 | 117.2° | 120.1° |
| N05 | C06 | C07 | H071 | 19.8° | 60.0° |
| N05 | C06 | C07 | H072 | 99.8° | 60.0° |
| O03 | S02 | C01 | H011 | 50.9° | 51.6° |
| O03 | S02 | C01 | H012 | 170.9° | 171.6° |
| O03 | S02 | C01 | H013 | 69.1° | 68.4° |
| O03 | S02 | N05 | H051 | 54.8° | 129.0° |
| S02 | C01 | H011 | H012 | 120.0° | 120.0° |
| S02 | C01 | H011 | H013 | 120.0° | 120.0° |
| S02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C01 | S02 | N05 | H051 | 171.1° | 115.0° |
| C06 | C07 | C08 | H071 | 120.2° | 119.9° |
| C06 | C07 | C08 | H072 | 120.2° | 120.0° |
| C06 | C07 | C08 | C09 | 93.3° | 89.2° |
| C06 | C07 | C08 | C13 | 82.9° | 90.0° |
| C07 | C06 | N05 | H051 | 32.4° | 15.0° |
| C07 | C06 | H061 | H062 | 117.2° | 119.9° |
| C06 | C07 | H071 | H072 | 119.4° | 119.9° |
| C07 | C08 | C09 | C13 | 176.4° | 179.2° |
| C07 | C08 | C09 | C10 | 176.6° | 179.7° |
| C07 | C08 | C13 | C12 | 176.9° | 179.9° |
| C07 | C08 | C13 | H131 | 3.2° | 0.6° |
| C08 | C07 | C06 | H061 | 99.1° | 60.0° |
| C08 | C07 | C06 | H062 | 19.1° | 60.0° |
| C08 | C07 | H071 | H072 | 119.5° | 120.1° |
| C07 | C08 | C09 | H091 | 3.4° | 0.2° |
| C08 | C09 | C10 | H091 | 180.0° | 179.9° |
| C08 | C09 | C10 | C11 | 0.1° | 0.1° |
| C09 | C08 | C13 | C12 | 0.5° | 0.9° |
| C08 | C09 | C10 | H101 | 179.9° | 179.8° |
| C09 | C08 | C13 | H131 | 179.5° | 179.8° |
| C09 | C08 | C07 | H071 | 26.8° | 150.9° |
| C09 | C08 | C07 | H072 | 146.5° | 30.8° |
| C10 | C09 | C08 | C13 | 0.2° | 0.5° |
| C09 | C10 | C11 | H101 | 180.0° | 179.7° |
| C09 | C10 | C11 | C12 | 0.5° | 0.3° |
| C09 | C10 | C11 | H111 | 179.5° | 179.6° |
| C08 | C13 | C12 | H131 | 180.0° | 179.4° |
| C08 | C13 | C12 | C11 | 0.9° | 0.7° |
| C13 | C08 | C07 | H071 | 156.9° | 29.9° |
| C13 | C08 | C07 | H072 | 37.2° | 150.0° |
| C13 | C08 | C09 | H091 | 179.8° | 179.4° |
| C08 | C13 | C12 | H121 | 179.1° | 180.0° |
| C10 | C11 | C12 | C13 | 0.8° | 0.1° |
| C10 | C11 | C12 | H111 | 180.0° | 179.9° |
| C11 | C10 | C09 | H091 | 179.8° | 179.9° |
| C10 | C11 | C12 | H121 | 179.1° | 179.4° |
| C13 | C12 | C11 | H121 | 180.0° | 179.3° |
| C13 | C12 | C11 | H111 | 179.2° | 180.0° |
| C12 | C11 | C10 | H101 | 179.6° | 180.0° |
| C11 | C12 | C13 | H131 | 179.1° | 180.0° |
| H101 | C10 | C09 | H091 | 0.1° | 0.4° |
| H101 | C10 | C11 | H111 | 0.4° | 0.1° |
| H131 | C13 | C12 | H121 | 0.9° | 0.7° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H051 | N05 | C06 | H061 | 153.3° | 104.9° |
| H051 | N05 | C06 | H062 | 88.5° | 135.0° |
| H061 | C06 | C07 | H071 | 140.7° | 180.0° |
| H061 | C06 | C07 | H072 | 21.1° | 60.0° |
| H062 | C06 | C07 | H071 | 101.1° | 60.0° |
| H062 | C06 | C07 | H072 | 139.3° | NaN° |
| H111 | C11 | C12 | H121 | 0.9° | 0.7° |
