RZG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O04 | C03 | doub | 1.21Å | 1.18Å | |
| C10 | C09 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C05 | sing | 1.40Å | 1.39Å | Aromatic |
| C01 | O02 | sing | 1.45Å | 1.40Å | |
| C03 | O02 | sing | 1.35Å | 1.40Å | |
| C03 | C05 | sing | 1.48Å | 1.53Å | |
| C09 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | doub | 1.40Å | 1.39Å | Aromatic |
| O12 | S11 | doub | 1.42Å | 1.47Å | |
| C08 | S11 | sing | 1.76Å | 1.80Å | |
| C08 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| S11 | N14 | sing | 1.66Å | 1.71Å | |
| S11 | O13 | doub | 1.42Å | 1.46Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| C07 | H6 | sing | 1.08Å | 1.08Å | |
| C09 | H7 | sing | 1.08Å | 1.08Å | |
| N14 | H8 | sing | 0.97Å | 1.00Å | |
| N14 | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O04 | C03 | O02 | 119.4° | 120.0° |
| O04 | C03 | C05 | 120.0° | 120.0° |
| C09 | C10 | C05 | 120.0° | 119.8° |
| C10 | C09 | C08 | 119.4° | 120.2° |
| C09 | C10 | H1 | 120.0° | 120.1° |
| C10 | C09 | H7 | 120.3° | 119.9° |
| C10 | C05 | C03 | 118.9° | 120.1° |
| C10 | C05 | C06 | 120.6° | 119.7° |
| C05 | C10 | H1 | 120.0° | 120.1° |
| C01 | O02 | C03 | 115.5° | 117.0° |
| O02 | C01 | H2 | 109.5° | 109.4° |
| O02 | C01 | H3 | 109.5° | 109.5° |
| O02 | C01 | H4 | 109.5° | 109.5° |
| O02 | C03 | C05 | 120.6° | 120.0° |
| C03 | C05 | C06 | 120.4° | 120.2° |
| C09 | C08 | S11 | 118.4° | 119.9° |
| C09 | C08 | C07 | 121.3° | 120.3° |
| C08 | C09 | H7 | 120.3° | 119.9° |
| C05 | C06 | C07 | 119.6° | 119.8° |
| C05 | C06 | H5 | 120.2° | 120.1° |
| O12 | S11 | C08 | 110.3° | 106.4° |
| O12 | S11 | N14 | 110.8° | 106.4° |
| O12 | S11 | O13 | 103.1° | 123.2° |
| S11 | C08 | C07 | 120.3° | 119.9° |
| C08 | S11 | N14 | 109.8° | 107.2° |
| C08 | S11 | O13 | 110.4° | 106.4° |
| C08 | C07 | C06 | 119.1° | 120.2° |
| C08 | C07 | H6 | 120.4° | 119.9° |
| C07 | C06 | H5 | 120.2° | 120.1° |
| C06 | C07 | H6 | 120.5° | 119.9° |
| N14 | S11 | O13 | 112.2° | 106.4° |
| S11 | N14 | H8 | 109.5° | 120.0° |
| S11 | N14 | H9 | 109.4° | 120.0° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H4 | 109.4° | 109.5° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H8 | N14 | H9 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O04 | C03 | C05 | C10 | 44.1° | 0.1° |
| O04 | C03 | O02 | C01 | 123.7° | 0.0° |
| O04 | C03 | O02 | C05 | 179.6° | 179.9° |
| O04 | C03 | C05 | C06 | 136.7° | 180.0° |
| C09 | C10 | C05 | H1 | 180.0° | 179.7° |
| C09 | C10 | C05 | C03 | 179.6° | 179.9° |
| C10 | C09 | C08 | H7 | 180.0° | 179.9° |
| C09 | C10 | C05 | C06 | 0.4° | 0.0° |
| C10 | C09 | C08 | S11 | 179.8° | 179.9° |
| C10 | C09 | C08 | C07 | 0.2° | 0.1° |
| C10 | C05 | C03 | O02 | 135.5° | 180.0° |
| C10 | C05 | C03 | C06 | 179.1° | 179.9° |
| C05 | C10 | C09 | C08 | 0.2° | 0.0° |
| C10 | C05 | C06 | C07 | 0.3° | 0.0° |
| C10 | C05 | C06 | H5 | 179.7° | 180.0° |
| C05 | C10 | C09 | H7 | 179.8° | 179.9° |
| C01 | O02 | C03 | C05 | 55.9° | 180.0° |
| O02 | C01 | H2 | H3 | 120.0° | 120.0° |
| O02 | C01 | H2 | H4 | 120.0° | 119.9° |
| O02 | C01 | H3 | H4 | 120.0° | 120.0° |
| O02 | C03 | C05 | C06 | 43.7° | 0.1° |
| C03 | O02 | C01 | H2 | 180.0° | 180.0° |
| C03 | O02 | C01 | H3 | 60.0° | 60.0° |
| C03 | O02 | C01 | H4 | 60.0° | 60.0° |
| C03 | C05 | C06 | C07 | 179.4° | 179.9° |
| C03 | C05 | C10 | H1 | 0.4° | 0.2° |
| C03 | C05 | C06 | H5 | 0.6° | 0.1° |
| C09 | C08 | S11 | O12 | 10.0° | 23.6° |
| C09 | C08 | S11 | C07 | 179.7° | 180.0° |
| C09 | C08 | C07 | C06 | 0.3° | 0.1° |
| C09 | C08 | S11 | N14 | 112.5° | 90.0° |
| C09 | C08 | S11 | O13 | 123.2° | 156.5° |
| C08 | C09 | C10 | H1 | 179.8° | 179.8° |
| C09 | C08 | C07 | H6 | 179.7° | 180.0° |
| C05 | C06 | C07 | C08 | 0.0° | 0.0° |
| C05 | C06 | C07 | H5 | 180.0° | 180.0° |
| C06 | C05 | C10 | H1 | 179.6° | 179.7° |
| C05 | C06 | C07 | H6 | 179.9° | 180.0° |
| O12 | S11 | C08 | N14 | 122.5° | 113.5° |
| O12 | S11 | C08 | O13 | 113.3° | 133.0° |
| O12 | S11 | C08 | C07 | 170.4° | 156.5° |
| O12 | S11 | N14 | O13 | 114.6° | 132.9° |
| O12 | S11 | N14 | H8 | 180.0° | 113.6° |
| O12 | S11 | N14 | H9 | 60.0° | 66.5° |
| S11 | C08 | C07 | C06 | 179.9° | 180.0° |
| C08 | S11 | N14 | O13 | 123.2° | 113.5° |
| S11 | C08 | C07 | H6 | 0.0° | 0.0° |
| S11 | C08 | C09 | H7 | 0.2° | 0.0° |
| C08 | S11 | N14 | H8 | 57.8° | 0.0° |
| C08 | S11 | N14 | H9 | 177.8° | 179.9° |
| C08 | C07 | C06 | H6 | 180.0° | 179.9° |
| C07 | C08 | S11 | N14 | 67.1° | 90.0° |
| C07 | C08 | S11 | O13 | 57.1° | 23.5° |
| C08 | C07 | C06 | H5 | 180.0° | 179.9° |
| C07 | C08 | C09 | H7 | 179.8° | 180.0° |
| S11 | N14 | H8 | H9 | 120.0° | 179.9° |
| O13 | S11 | N14 | H8 | 65.4° | 113.5° |
| O13 | S11 | N14 | H9 | 54.6° | 66.4° |
| H1 | C10 | C09 | H7 | 0.2° | 0.3° |
| H2 | C01 | H3 | H4 | 120.0° | 120.0° |
| H5 | C06 | C07 | H6 | 0.1° | 0.0° |
