STK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C02 | sing | 1.74Å | 1.78Å | |
| C07 | C02 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | C06 | doub | 1.39Å | 1.38Å | Aromatic |
| C02 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.35Å | 1.39Å | |
| C17 | C16 | sing | 1.42Å | 1.39Å | |
| C18 | C09 | sing | 1.41Å | 1.42Å | |
| C16 | N15 | doub | 1.31Å | 1.48Å | |
| C16 | N11 | sing | 1.38Å | 1.35Å | |
| N15 | N14 | sing | 1.40Å | 1.40Å | |
| C09 | S08 | sing | 1.76Å | 1.78Å | |
| C09 | N10 | doub | 1.31Å | 1.32Å | |
| S08 | C06 | sing | 1.76Å | 1.80Å | |
| N11 | N10 | sing | 1.40Å | 1.37Å | |
| N11 | C12 | sing | 1.35Å | 1.44Å | |
| N14 | C12 | sing | 1.35Å | 1.41Å | |
| C12 | O13 | doub | 1.22Å | 1.18Å | |
| C06 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C04 | H2 | sing | 1.08Å | 1.08Å | |
| C05 | H3 | sing | 1.08Å | 1.08Å | |
| C07 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| N14 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C02 | C07 | 119.3° | 120.0° |
| CL1 | C02 | C03 | 119.4° | 120.0° |
| C02 | C07 | C06 | 118.3° | 119.9° |
| C07 | C02 | C03 | 121.3° | 120.0° |
| C02 | C07 | H4 | 120.9° | 120.0° |
| C07 | C06 | S08 | 119.6° | 120.0° |
| C07 | C06 | C05 | 121.3° | 119.9° |
| C06 | C07 | H4 | 120.9° | 120.1° |
| C02 | C03 | C04 | 119.6° | 120.1° |
| C02 | C03 | H1 | 120.2° | 120.0° |
| C18 | C17 | C16 | 118.8° | 119.1° |
| C17 | C18 | C09 | 118.6° | 120.1° |
| C18 | C17 | H5 | 120.6° | 120.4° |
| C17 | C18 | H6 | 120.7° | 119.9° |
| C17 | C16 | N15 | 134.8° | 132.3° |
| C17 | C16 | N11 | 118.9° | 119.3° |
| C16 | C17 | H5 | 120.6° | 120.4° |
| C18 | C09 | S08 | 124.2° | 119.4° |
| C18 | C09 | N10 | 121.8° | 121.1° |
| C09 | C18 | H6 | 120.7° | 120.0° |
| N15 | C16 | N11 | 106.3° | 108.5° |
| C16 | N15 | N14 | 108.5° | 107.9° |
| C16 | N11 | N10 | 123.9° | 119.7° |
| C16 | N11 | C12 | 109.9° | 108.2° |
| N15 | N14 | C12 | 107.2° | 107.5° |
| N15 | N14 | H7 | 126.4° | 126.2° |
| S08 | C09 | N10 | 114.0° | 119.5° |
| C09 | S08 | C06 | 106.3° | 103.0° |
| C09 | N10 | N11 | 118.0° | 120.7° |
| S08 | C06 | C05 | 119.2° | 120.1° |
| N10 | N11 | C12 | 126.2° | 132.0° |
| N11 | C12 | N14 | 108.0° | 107.9° |
| N11 | C12 | O13 | 122.9° | 126.0° |
| N14 | C12 | O13 | 129.1° | 126.1° |
| C12 | N14 | H7 | 126.4° | 126.3° |
| C06 | C05 | C04 | 119.3° | 119.9° |
| C06 | C05 | H3 | 120.3° | 120.0° |
| C03 | C04 | C05 | 120.3° | 120.1° |
| C04 | C03 | H1 | 120.2° | 119.9° |
| C03 | C04 | H2 | 119.9° | 119.9° |
| C05 | C04 | H2 | 119.9° | 120.0° |
| C04 | C05 | H3 | 120.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C02 | C07 | C03 | 179.8° | 179.8° |
| CL1 | C02 | C07 | C06 | 179.7° | 179.8° |
| CL1 | C02 | C03 | C04 | 179.7° | 179.7° |
| CL1 | C02 | C03 | H1 | 0.3° | 0.2° |
| CL1 | C02 | C07 | H4 | 0.2° | 0.2° |
| C02 | C07 | C06 | H4 | 180.0° | 180.0° |
| C02 | C07 | C06 | S08 | 179.8° | 180.0° |
| C02 | C07 | C06 | C05 | 0.3° | 0.0° |
| C07 | C02 | C03 | C04 | 0.0° | 0.1° |
| C07 | C02 | C03 | H1 | 180.0° | 180.0° |
| C06 | C07 | C02 | C03 | 0.0° | 0.1° |
| C07 | C06 | S08 | C09 | 96.4° | 94.9° |
| C07 | C06 | S08 | C05 | 179.5° | 180.0° |
| C07 | C06 | C05 | C04 | 0.5° | 0.0° |
| C07 | C06 | C05 | H3 | 179.5° | 180.0° |
| C02 | C03 | C04 | H1 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.2° | 0.1° |
| C02 | C03 | C04 | H2 | 179.8° | 180.0° |
| C03 | C02 | C07 | H4 | 180.0° | 180.0° |
| C18 | C17 | C16 | H5 | 180.0° | 179.9° |
| C17 | C18 | C09 | H6 | 180.0° | 179.9° |
| C18 | C17 | C16 | N15 | 179.9° | 179.9° |
| C18 | C17 | C16 | N11 | 0.4° | 0.2° |
| C17 | C18 | C09 | S08 | 179.8° | 180.0° |
| C17 | C18 | C09 | N10 | 0.7° | 0.3° |
| C16 | C17 | C18 | C09 | 0.6° | 0.0° |
| C17 | C16 | N15 | N11 | 179.7° | 179.7° |
| C17 | C16 | N15 | N14 | 180.0° | 179.8° |
| C17 | C16 | N11 | N10 | 0.4° | 0.3° |
| C17 | C16 | N11 | C12 | 179.8° | 179.9° |
| C16 | C17 | C18 | H6 | 179.4° | 180.0° |
| C18 | C09 | S08 | N10 | 179.2° | 179.7° |
| C18 | C09 | S08 | C06 | 22.6° | 174.6° |
| C18 | C09 | N10 | N11 | 0.6° | 0.3° |
| C09 | C18 | C17 | H5 | 179.5° | 180.0° |
| N15 | C16 | N11 | N10 | 179.8° | 180.0° |
| N15 | C16 | N11 | C12 | 0.4° | 0.3° |
| C16 | N15 | N14 | C12 | 0.1° | 0.5° |
| N15 | C16 | C17 | H5 | 0.1° | 0.0° |
| C16 | N15 | N14 | H7 | 179.9° | 179.8° |
| N11 | C16 | N15 | N14 | 0.3° | 0.5° |
| C16 | N11 | N10 | C09 | 0.5° | 0.0° |
| C16 | N11 | N10 | C12 | 179.3° | 179.6° |
| C16 | N11 | C12 | N14 | 0.4° | 0.0° |
| C16 | N11 | C12 | O13 | 179.3° | 180.0° |
| N11 | C16 | C17 | H5 | 179.6° | 179.7° |
| N15 | N14 | C12 | N11 | 0.2° | 0.3° |
| N15 | N14 | C12 | H7 | 180.0° | 179.7° |
| N15 | N14 | C12 | O13 | 179.0° | 179.7° |
| S08 | C09 | N10 | N11 | 179.8° | 180.0° |
| C09 | S08 | C06 | C05 | 83.1° | 85.1° |
| S08 | C09 | C18 | H6 | 0.2° | 0.1° |
| N10 | C09 | S08 | C06 | 158.2° | 5.1° |
| C09 | N10 | N11 | C12 | 179.8° | 179.6° |
| N10 | C09 | C18 | H6 | 179.3° | 179.8° |
| S08 | C06 | C05 | C04 | 180.0° | 180.0° |
| S08 | C06 | C05 | H3 | 0.0° | 0.0° |
| S08 | C06 | C07 | H4 | 0.3° | 0.0° |
| N10 | N11 | C12 | N14 | 179.8° | 179.6° |
| N10 | N11 | C12 | O13 | 1.3° | 0.4° |
| N11 | C12 | N14 | O13 | 178.9° | 180.0° |
| N11 | C12 | N14 | H7 | 179.8° | 180.0° |
| O13 | C12 | N14 | H7 | 1.0° | 0.0° |
| C06 | C05 | C04 | C03 | 0.5° | 0.1° |
| C06 | C05 | C04 | H3 | 180.0° | 179.9° |
| C06 | C05 | C04 | H2 | 179.5° | 179.9° |
| C05 | C06 | C07 | H4 | 179.8° | 180.0° |
| C03 | C04 | C05 | H2 | 180.0° | 179.9° |
| C03 | C04 | C05 | H3 | 179.5° | 180.0° |
| C05 | C04 | C03 | H1 | 179.7° | 180.0° |
| H1 | C03 | C04 | H2 | 0.3° | 0.1° |
| H2 | C04 | C05 | H3 | 0.5° | 0.1° |
| H5 | C17 | C18 | H6 | 0.6° | 0.1° |
