SUQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C04 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.38Å | 1.38Å | Aromatic |
| O13 | C12 | doub | 1.22Å | 1.20Å | |
| C12 | N14 | sing | 1.35Å | 1.41Å | |
| C12 | N11 | sing | 1.35Å | 1.44Å | |
| N14 | N15 | sing | 1.40Å | 1.40Å | |
| N10 | N11 | sing | 1.40Å | 1.35Å | |
| N10 | C09 | doub | 1.31Å | 1.31Å | |
| N11 | C16 | sing | 1.38Å | 1.36Å | |
| S08 | C09 | sing | 1.76Å | 1.78Å | |
| S08 | C05 | sing | 1.76Å | 1.79Å | |
| C09 | C18 | sing | 1.42Å | 1.42Å | |
| C16 | N15 | doub | 1.31Å | 1.47Å | |
| C16 | C17 | sing | 1.42Å | 1.39Å | |
| C18 | C17 | doub | 1.35Å | 1.38Å | |
| C05 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| C02 | CL1 | sing | 1.74Å | 1.77Å | |
| C02 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.37Å | Aromatic |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C04 | H2 | sing | 1.08Å | 1.08Å | |
| C06 | 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) |
| C03 | C04 | C05 | 118.5° | 119.9° |
| C04 | C03 | C02 | 118.3° | 120.1° |
| C04 | C03 | H1 | 120.9° | 120.0° |
| C03 | C04 | H2 | 120.7° | 120.0° |
| C04 | C05 | S08 | 118.3° | 120.0° |
| C04 | C05 | C06 | 122.7° | 119.9° |
| C05 | C04 | H2 | 120.8° | 120.1° |
| C03 | C02 | CL1 | 118.0° | 120.0° |
| C03 | C02 | C07 | 123.2° | 120.1° |
| C02 | C03 | H1 | 120.8° | 119.9° |
| O13 | C12 | N14 | 128.9° | 126.1° |
| O13 | C12 | N11 | 124.1° | 126.1° |
| N14 | C12 | N11 | 107.0° | 107.9° |
| C12 | N14 | N15 | 108.0° | 107.5° |
| C12 | N14 | H7 | 126.0° | 126.2° |
| C12 | N11 | N10 | 128.6° | 132.0° |
| C12 | N11 | C16 | 110.4° | 108.2° |
| N14 | N15 | C16 | 108.2° | 107.9° |
| N15 | N14 | H7 | 126.0° | 126.3° |
| N11 | N10 | C09 | 121.3° | 120.7° |
| N10 | N11 | C16 | 121.0° | 119.7° |
| N10 | C09 | S08 | 117.6° | 119.5° |
| N10 | C09 | C18 | 120.9° | 121.1° |
| N11 | C16 | N15 | 106.4° | 108.5° |
| N11 | C16 | C17 | 119.1° | 119.2° |
| C09 | S08 | C05 | 106.8° | 103.0° |
| S08 | C09 | C18 | 121.5° | 119.4° |
| S08 | C05 | C06 | 119.0° | 120.1° |
| C09 | C18 | C17 | 117.0° | 120.1° |
| C09 | C18 | H6 | 121.5° | 119.9° |
| N15 | C16 | C17 | 134.4° | 132.3° |
| C16 | C17 | C18 | 120.7° | 119.2° |
| C16 | C17 | H5 | 119.7° | 120.4° |
| C18 | C17 | H5 | 119.7° | 120.4° |
| C17 | C18 | H6 | 121.5° | 120.0° |
| C05 | C06 | C07 | 118.3° | 119.9° |
| C05 | C06 | H3 | 120.8° | 120.1° |
| CL1 | C02 | C07 | 118.8° | 119.9° |
| C02 | C07 | C06 | 119.0° | 120.1° |
| C02 | C07 | H4 | 120.5° | 120.0° |
| C07 | C06 | H3 | 120.9° | 120.0° |
| C06 | C07 | H4 | 120.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C03 | C04 | C05 | H2 | 180.0° | 179.9° |
| C04 | C03 | C02 | H1 | 180.0° | 180.0° |
| C03 | C04 | C05 | S08 | 179.6° | 179.9° |
| C03 | C04 | C05 | C06 | 1.7° | 0.0° |
| C04 | C03 | C02 | CL1 | 179.3° | 180.0° |
| C04 | C03 | C02 | C07 | 0.6° | 0.3° |
| C05 | C04 | C03 | C02 | 1.0° | 0.0° |
| C04 | C05 | S08 | C09 | 78.6° | 85.3° |
| C04 | C05 | S08 | C06 | 178.8° | 180.0° |
| C04 | C05 | C06 | C07 | 1.8° | 0.2° |
| C05 | C04 | C03 | H1 | 179.0° | 180.0° |
| C04 | C05 | C06 | H3 | 178.2° | 180.0° |
| C03 | C02 | CL1 | C07 | 179.9° | 179.7° |
| C03 | C02 | C07 | C06 | 0.7° | 0.5° |
| C02 | C03 | C04 | H2 | 179.0° | 179.9° |
| C03 | C02 | C07 | H4 | 179.3° | 179.7° |
| O13 | C12 | N14 | N11 | 179.8° | 180.0° |
| O13 | C12 | N14 | N15 | 180.0° | 180.0° |
| O13 | C12 | N11 | N10 | 0.7° | 0.1° |
| O13 | C12 | N11 | C16 | 178.4° | 180.0° |
| O13 | C12 | N14 | H7 | 0.0° | 0.1° |
| C12 | N14 | N15 | H7 | 180.0° | 179.9° |
| N14 | C12 | N11 | N10 | 179.5° | 179.9° |
| N14 | C12 | N11 | C16 | 1.8° | 0.0° |
| C12 | N14 | N15 | C16 | 1.4° | 0.0° |
| N11 | C12 | N14 | N15 | 0.2° | 0.0° |
| C12 | N11 | N10 | C16 | 177.5° | 179.9° |
| C12 | N11 | N10 | C09 | 179.5° | 180.0° |
| C12 | N11 | C16 | N15 | 2.6° | 0.0° |
| C12 | N11 | C16 | C17 | 179.1° | 180.0° |
| N11 | C12 | N14 | H7 | 179.8° | 179.9° |
| N14 | N15 | C16 | N11 | 2.4° | 0.0° |
| N14 | N15 | C16 | C17 | 178.2° | 180.0° |
| N11 | N10 | C09 | S08 | 179.3° | 179.7° |
| N11 | N10 | C09 | C18 | 0.4° | 0.0° |
| N10 | N11 | C16 | N15 | 179.5° | 179.9° |
| N10 | N11 | C16 | C17 | 3.0° | 0.0° |
| C09 | N10 | N11 | C16 | 2.0° | 0.0° |
| N10 | C09 | S08 | C18 | 179.7° | 179.7° |
| N10 | C09 | S08 | C05 | 178.6° | 5.1° |
| N10 | C09 | C18 | C17 | 0.1° | 0.0° |
| N10 | C09 | C18 | H6 | 179.8° | 180.0° |
| N11 | C16 | N15 | C17 | 175.7° | 180.0° |
| N11 | C16 | C17 | C18 | 2.5° | 0.0° |
| N11 | C16 | C17 | H5 | 177.5° | 180.0° |
| S08 | C09 | C18 | C17 | 179.8° | 179.7° |
| C09 | S08 | C05 | C06 | 100.1° | 94.7° |
| S08 | C09 | C18 | H6 | 0.2° | 0.3° |
| C05 | S08 | C09 | C18 | 1.0° | 174.6° |
| S08 | C05 | C06 | C07 | 179.5° | 179.8° |
| S08 | C05 | C04 | H2 | 0.4° | 0.0° |
| S08 | C05 | C06 | H3 | 0.5° | 0.0° |
| C09 | C18 | C17 | C16 | 0.9° | 0.0° |
| C09 | C18 | C17 | H6 | 180.0° | 180.0° |
| C09 | C18 | C17 | H5 | 179.1° | 180.0° |
| N15 | C16 | C17 | C18 | 177.8° | 180.0° |
| N15 | C16 | C17 | H5 | 2.2° | 0.1° |
| C16 | N15 | N14 | H7 | 178.7° | 179.9° |
| C16 | C17 | C18 | H5 | 180.0° | 180.0° |
| C16 | C17 | C18 | H6 | 179.1° | 180.0° |
| C05 | C06 | C07 | C02 | 1.2° | 0.5° |
| C05 | C06 | C07 | H3 | 180.0° | 179.8° |
| C06 | C05 | C04 | H2 | 178.3° | 180.0° |
| C05 | C06 | C07 | H4 | 178.8° | 179.7° |
| CL1 | C02 | C07 | C06 | 179.2° | 179.8° |
| CL1 | C02 | C03 | H1 | 0.7° | 0.0° |
| CL1 | C02 | C07 | H4 | 0.8° | 0.0° |
| C02 | C07 | C06 | H4 | 180.0° | 179.8° |
| C07 | C02 | C03 | H1 | 179.4° | 179.7° |
| C02 | C07 | C06 | H3 | 178.8° | 179.7° |
| H1 | C03 | C04 | H2 | 1.0° | 0.1° |
| H3 | C06 | C07 | H4 | 1.2° | 0.0° |
| H5 | C17 | C18 | H6 | 0.9° | 0.0° |
