JFP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C08 | sing | 1.51Å | 1.47Å | |
| C08 | C09 | doub | 1.33Å | 1.35Å | Aromatic |
| C08 | N07 | sing | 1.32Å | 1.35Å | Aromatic |
| C09 | S10 | sing | 1.76Å | 1.63Å | Aromatic |
| N07 | C06 | doub | 1.30Å | 1.34Å | Aromatic |
| S10 | C06 | sing | 1.71Å | 1.71Å | Aromatic |
| C06 | N05 | sing | 1.39Å | 1.42Å | |
| N05 | C03 | sing | 1.35Å | 1.40Å | |
| C03 | C02 | sing | 1.51Å | 1.52Å | |
| C03 | O04 | doub | 1.21Å | 1.21Å | |
| C02 | C01 | sing | 1.53Å | 1.51Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C08 | C09 | 124.6° | 122.7° |
| C11 | C08 | N07 | 120.1° | 122.7° |
| C08 | C11 | H111 | 109.5° | 109.5° |
| C08 | C11 | H112 | 109.5° | 109.5° |
| C08 | C11 | H113 | 109.5° | 109.5° |
| C09 | C08 | N07 | 115.2° | 114.6° |
| C08 | C09 | S10 | 111.9° | 108.0° |
| C08 | C09 | H091 | 124.1° | 126.0° |
| C08 | N07 | C06 | 109.5° | 116.9° |
| C09 | S10 | C06 | 90.2° | 90.3° |
| S10 | C09 | H091 | 124.0° | 126.0° |
| N07 | C06 | S10 | 113.2° | 110.2° |
| N07 | C06 | N05 | 123.4° | 124.9° |
| S10 | C06 | N05 | 123.3° | 125.0° |
| C06 | N05 | C03 | 122.7° | 120.0° |
| C06 | N05 | H051 | 118.7° | 120.0° |
| N05 | C03 | C02 | 118.8° | 120.0° |
| N05 | C03 | O04 | 120.2° | 120.0° |
| C03 | N05 | H051 | 118.6° | 120.0° |
| C02 | C03 | O04 | 121.0° | 120.0° |
| C03 | C02 | C01 | 109.9° | 109.5° |
| C03 | C02 | H022 | 109.4° | 109.5° |
| C03 | C02 | H021 | 109.4° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.4° |
| C02 | C01 | H012 | 109.4° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C01 | C02 | H022 | 109.3° | 109.4° |
| C01 | C02 | H021 | 109.4° | 109.5° |
| H011 | C01 | H012 | 109.4° | 109.5° |
| H011 | C01 | H013 | 109.4° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H022 | C02 | H021 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.4° | 109.4° |
| H111 | C11 | H113 | 109.5° | 109.5° |
| H112 | C11 | H113 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C08 | C09 | N07 | 179.4° | 179.7° |
| C11 | C08 | C09 | S10 | 179.9° | 180.0° |
| C11 | C08 | N07 | C06 | 179.8° | 179.7° |
| C11 | C08 | C09 | H091 | 0.1° | 0.3° |
| C08 | C11 | H111 | H112 | 120.0° | 120.0° |
| C08 | C11 | H111 | H113 | 120.0° | 120.0° |
| C08 | C11 | H112 | H113 | 120.0° | 120.0° |
| C08 | C09 | S10 | H091 | 180.0° | 179.7° |
| C09 | C08 | N07 | C06 | 0.7° | 0.0° |
| C08 | C09 | S10 | C06 | 0.3° | 0.3° |
| C09 | C08 | C11 | H111 | 179.4° | 90.0° |
| C09 | C08 | C11 | H112 | 59.4° | 150.0° |
| C09 | C08 | C11 | H113 | 60.6° | 30.1° |
| N07 | C08 | C09 | S10 | 0.7° | 0.3° |
| C08 | N07 | C06 | S10 | 0.5° | 0.2° |
| C08 | N07 | C06 | N05 | 177.9° | 179.9° |
| N07 | C08 | C09 | H091 | 179.3° | 180.0° |
| N07 | C08 | C11 | H111 | 0.0° | 89.7° |
| N07 | C08 | C11 | H112 | 120.0° | 30.3° |
| N07 | C08 | C11 | H113 | 120.0° | 150.3° |
| C09 | S10 | C06 | N07 | 0.1° | 0.3° |
| C09 | S10 | C06 | N05 | 177.5° | 180.0° |
| N07 | C06 | S10 | N05 | 177.4° | 179.7° |
| N07 | C06 | N05 | C03 | 164.4° | 180.0° |
| N07 | C06 | N05 | H051 | 15.6° | 0.1° |
| S10 | C06 | N05 | C03 | 18.5° | 0.4° |
| S10 | C06 | N05 | H051 | 161.5° | 179.7° |
| C06 | S10 | C09 | H091 | 179.6° | 179.9° |
| C06 | N05 | C03 | H051 | 180.0° | 179.9° |
| C06 | N05 | C03 | C02 | 178.7° | 180.0° |
| C06 | N05 | C03 | O04 | 2.9° | 0.1° |
| N05 | C03 | C02 | O04 | 178.4° | 179.9° |
| N05 | C03 | C02 | C01 | 161.3° | 180.0° |
| N05 | C03 | C02 | H022 | 78.7° | 60.1° |
| N05 | C03 | C02 | H021 | 41.2° | 59.9° |
| C03 | C02 | C01 | H022 | 120.1° | 120.0° |
| C03 | C02 | C01 | H021 | 120.1° | 120.0° |
| C03 | C02 | C01 | H011 | 180.0° | 60.0° |
| C03 | C02 | C01 | H012 | 60.0° | 180.0° |
| C03 | C02 | C01 | H013 | 60.0° | 60.0° |
| C03 | C02 | H022 | H021 | 119.8° | 120.0° |
| C02 | C03 | N05 | H051 | 1.3° | 0.1° |
| O04 | C03 | C02 | C01 | 17.1° | 0.0° |
| O04 | C03 | C02 | H022 | 102.9° | 120.0° |
| O04 | C03 | C02 | H021 | 137.2° | 120.0° |
| O04 | C03 | N05 | H051 | 177.2° | 180.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C01 | C02 | H022 | H021 | 119.8° | 120.0° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H011 | C01 | C02 | H022 | 60.0° | 180.0° |
| H011 | C01 | C02 | H021 | 59.9° | 60.0° |
| H012 | C01 | C02 | H022 | 179.9° | 60.0° |
| H012 | C01 | C02 | H021 | 60.0° | 60.0° |
| H013 | C01 | C02 | H022 | 60.0° | 60.0° |
| H013 | C01 | C02 | H021 | 179.9° | 180.0° |
| H111 | C11 | H112 | H113 | 120.0° | 120.0° |
