JND
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.57Å | |
| C02 | C03 | sing | 1.51Å | 1.60Å | |
| C03 | C04 | doub | 1.32Å | 1.32Å | Aromatic |
| C03 | S12 | sing | 1.75Å | 1.79Å | Aromatic |
| C04 | C05 | sing | 1.45Å | 1.43Å | Aromatic |
| O07 | C06 | doub | 1.22Å | 1.18Å | |
| C05 | C06 | sing | 1.43Å | 1.37Å | |
| C05 | C11 | doub | 1.39Å | 1.35Å | Aromatic |
| S12 | C11 | sing | 1.76Å | 1.66Å | Aromatic |
| C06 | N08 | sing | 1.35Å | 1.34Å | |
| C11 | N10 | sing | 1.35Å | 1.30Å | |
| N08 | C09 | sing | 1.36Å | 1.34Å | |
| N10 | C09 | doub | 1.30Å | 1.32Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| N08 | H081 | sing | 0.97Å | 1.00Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 119.4° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.4° |
| C01 | C02 | H021 | 107.0° | 109.4° |
| C01 | C02 | H022 | 106.9° | 109.5° |
| C02 | C03 | C04 | 128.2° | 124.4° |
| C02 | C03 | S12 | 128.7° | 124.4° |
| C03 | C02 | H021 | 106.9° | 109.5° |
| C03 | C02 | H022 | 106.9° | 109.5° |
| C04 | C03 | S12 | 103.0° | 111.3° |
| C03 | C04 | C05 | 116.9° | 114.8° |
| C03 | C04 | H041 | 121.6° | 122.6° |
| C03 | S12 | C11 | 98.2° | 92.2° |
| C04 | C05 | C06 | 126.9° | 130.0° |
| C04 | C05 | C11 | 115.2° | 112.2° |
| C05 | C04 | H041 | 121.6° | 122.6° |
| O07 | C06 | C05 | 124.7° | 120.7° |
| O07 | C06 | N08 | 115.2° | 120.7° |
| C06 | C05 | C11 | 117.9° | 117.8° |
| C05 | C06 | N08 | 120.0° | 118.7° |
| C05 | C11 | S12 | 106.7° | 109.6° |
| C05 | C11 | N10 | 123.6° | 119.6° |
| S12 | C11 | N10 | 129.6° | 130.8° |
| C06 | N08 | C09 | 117.3° | 120.4° |
| C06 | N08 | H081 | 121.3° | 119.8° |
| C11 | N10 | C09 | 116.3° | 121.7° |
| N08 | C09 | N10 | 124.6° | 121.9° |
| C09 | N08 | H081 | 121.3° | 119.8° |
| N08 | C09 | H091 | 117.7° | 119.1° |
| N10 | C09 | H091 | 117.7° | 119.0° |
| H012 | C01 | H013 | 109.4° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.4° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H021 | C02 | H022 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H021 | 121.4° | 120.0° |
| C01 | C02 | C03 | H022 | 121.4° | 120.0° |
| C01 | C02 | C03 | C04 | 157.6° | 90.0° |
| C01 | C02 | C03 | S12 | 21.5° | 90.3° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 119.9° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C01 | C02 | H021 | H022 | 115.5° | 120.0° |
| C02 | C03 | C04 | S12 | 179.3° | 179.7° |
| C02 | C03 | C04 | C05 | 179.7° | 180.0° |
| C02 | C03 | S12 | C11 | 178.3° | 179.9° |
| C03 | C02 | C01 | H012 | 180.0° | 180.0° |
| C03 | C02 | C01 | H013 | 60.0° | 60.0° |
| C03 | C02 | C01 | H011 | 60.0° | 60.0° |
| C03 | C02 | H021 | H022 | 115.5° | 120.0° |
| C02 | C03 | C04 | H041 | 0.3° | 0.1° |
| C03 | C04 | C05 | H041 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 180.0° | 180.0° |
| C03 | C04 | C05 | C11 | 2.1° | 0.0° |
| C04 | C03 | S12 | C11 | 1.0° | 0.3° |
| C04 | C03 | C02 | H021 | 36.2° | 30.0° |
| C04 | C03 | C02 | H022 | 81.0° | 150.0° |
| S12 | C03 | C04 | C05 | 0.4° | 0.2° |
| C03 | S12 | C11 | C05 | 2.1° | 0.3° |
| C03 | S12 | C11 | N10 | 178.6° | 180.0° |
| S12 | C03 | C02 | H021 | 142.9° | 149.7° |
| S12 | C03 | C02 | H022 | 99.9° | 29.7° |
| S12 | C03 | C04 | H041 | 179.6° | 179.8° |
| C04 | C05 | C06 | O07 | 0.3° | 0.0° |
| C04 | C05 | C06 | C11 | 177.8° | 180.0° |
| C04 | C05 | C11 | S12 | 2.7° | 0.3° |
| C04 | C05 | C06 | N08 | 177.7° | 180.0° |
| C04 | C05 | C11 | N10 | 179.4° | 180.0° |
| O07 | C06 | C05 | N08 | 177.4° | 179.9° |
| O07 | C06 | C05 | C11 | 177.5° | 180.0° |
| O07 | C06 | N08 | C09 | 179.6° | 180.0° |
| O07 | C06 | N08 | H081 | 0.5° | 0.1° |
| C06 | C05 | C11 | S12 | 179.2° | 179.8° |
| C06 | C05 | C11 | N10 | 2.5° | 0.0° |
| C05 | C06 | N08 | C09 | 2.8° | 0.1° |
| C06 | C05 | C04 | H041 | 0.0° | 0.0° |
| C05 | C06 | N08 | H081 | 177.2° | 180.0° |
| C05 | C11 | S12 | N10 | 176.4° | 179.7° |
| C11 | C05 | C06 | N08 | 0.1° | 0.1° |
| C05 | C11 | N10 | C09 | 2.1° | 0.0° |
| C11 | C05 | C04 | H041 | 177.9° | 179.9° |
| S12 | C11 | N10 | C09 | 178.0° | 179.7° |
| C06 | N08 | C09 | H081 | 180.0° | 179.9° |
| C06 | N08 | C09 | N10 | 3.3° | 0.1° |
| C06 | N08 | C09 | H091 | 176.7° | 179.9° |
| C11 | N10 | C09 | N08 | 0.9° | 0.0° |
| C11 | N10 | C09 | H091 | 179.1° | 180.0° |
| N08 | C09 | N10 | H091 | 180.0° | 180.0° |
| N10 | C09 | N08 | H081 | 176.6° | 180.0° |
| H012 | C01 | H013 | H011 | 120.0° | 120.0° |
| H012 | C01 | C02 | H021 | 58.6° | 60.1° |
| H012 | C01 | C02 | H022 | 58.6° | 59.9° |
| H013 | C01 | C02 | H021 | 61.4° | 60.0° |
| H013 | C01 | C02 | H022 | 178.6° | 180.0° |
| H011 | C01 | C02 | H021 | 178.6° | NaN° |
| H011 | C01 | C02 | H022 | 61.4° | 60.0° |
| H081 | N08 | C09 | H091 | 3.4° | 0.0° |
