Z3R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | doub | 1.36Å | 1.37Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C4 | S9 | sing | 1.76Å | 1.77Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.43Å | Aromatic |
| C5 | N7 | sing | 1.35Å | 1.35Å | Aromatic |
| N7 | C8 | doub | 1.29Å | 1.30Å | Aromatic |
| C8 | S9 | sing | 1.76Å | 1.75Å | Aromatic |
| C8 | C10 | sing | 1.48Å | 1.49Å | |
| C10 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C14 | doub | 1.35Å | 1.35Å | Aromatic |
| C11 | C12 | doub | 1.33Å | 1.34Å | Aromatic |
| C12 | S13 | sing | 1.76Å | 1.73Å | Aromatic |
| C12 | S15 | sing | 1.76Å | 1.77Å | |
| S13 | C14 | sing | 1.71Å | 1.71Å | Aromatic |
| S15 | O16 | doub | 1.42Å | 1.41Å | |
| S15 | O17 | doub | 1.42Å | 1.43Å | |
| S15 | N18 | sing | 1.66Å | 1.64Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N18 | H181 | sing | 0.97Å | 1.00Å | |
| N18 | H182 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.3° | 120.8° |
| C1 | C2 | C3 | 121.0° | 120.0° |
| C2 | C1 | H1 | 119.9° | 119.6° |
| C1 | C2 | H2 | 119.5° | 120.0° |
| C1 | C6 | C5 | 120.0° | 120.6° |
| C6 | C1 | H1 | 119.9° | 119.6° |
| C1 | C6 | H6 | 120.0° | 119.7° |
| C2 | C3 | C4 | 119.5° | 120.1° |
| C3 | C2 | H2 | 119.5° | 120.0° |
| C2 | C3 | H3 | 120.2° | 119.9° |
| C3 | C4 | C5 | 120.1° | 120.3° |
| C3 | C4 | S9 | 130.8° | 131.3° |
| C4 | C3 | H3 | 120.3° | 120.0° |
| C5 | C4 | S9 | 109.0° | 108.4° |
| C4 | C5 | C6 | 119.1° | 118.3° |
| C4 | C5 | N7 | 111.8° | 112.9° |
| C4 | S9 | C8 | 90.2° | 90.4° |
| C6 | C5 | N7 | 129.1° | 128.8° |
| C5 | C6 | H6 | 120.0° | 119.7° |
| C5 | N7 | C8 | 118.3° | 117.9° |
| N7 | C8 | S9 | 110.7° | 110.4° |
| N7 | C8 | C10 | 126.7° | 124.8° |
| S9 | C8 | C10 | 122.6° | 124.8° |
| C8 | C10 | C11 | 123.1° | 122.9° |
| C8 | C10 | C14 | 123.1° | 122.9° |
| C11 | C10 | C14 | 113.8° | 114.2° |
| C10 | C11 | C12 | 113.4° | 113.8° |
| C10 | C11 | H11 | 123.3° | 123.1° |
| C10 | C14 | S13 | 110.2° | 110.5° |
| C10 | C14 | H14 | 124.9° | 124.8° |
| C11 | C12 | S13 | 110.4° | 109.8° |
| C11 | C12 | S15 | 129.2° | 125.1° |
| C12 | C11 | H11 | 123.3° | 123.1° |
| S13 | C12 | S15 | 120.3° | 125.1° |
| C12 | S13 | C14 | 92.2° | 91.7° |
| C12 | S15 | O16 | 101.0° | 106.4° |
| C12 | S15 | O17 | 107.7° | 106.4° |
| C12 | S15 | N18 | 105.8° | 107.2° |
| S13 | C14 | H14 | 124.9° | 124.8° |
| O16 | S15 | O17 | 122.6° | 123.1° |
| O16 | S15 | N18 | 109.1° | 106.4° |
| O17 | S15 | N18 | 109.2° | 106.4° |
| S15 | N18 | H181 | 109.5° | 120.0° |
| S15 | N18 | H182 | 109.5° | 120.0° |
| H181 | N18 | H182 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.9° | 0.0° |
| C2 | C1 | C6 | C5 | 0.8° | 0.0° |
| C2 | C1 | C6 | H6 | 179.2° | 180.0° |
| C1 | C2 | C3 | H3 | 179.1° | 180.0° |
| C6 | C1 | C2 | C3 | 0.7° | 0.0° |
| C1 | C6 | C5 | C4 | 2.0° | 0.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | N7 | 178.2° | 180.0° |
| C6 | C1 | C2 | H2 | 179.3° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C2 | C3 | C4 | S9 | 177.0° | 180.0° |
| C3 | C2 | C1 | H1 | 179.4° | 179.7° |
| C3 | C4 | C5 | S9 | 177.3° | 180.0° |
| C3 | C4 | C5 | C6 | 1.8° | 0.0° |
| C3 | C4 | C5 | N7 | 178.4° | 180.0° |
| C3 | C4 | S9 | C8 | 177.9° | 180.0° |
| C4 | C3 | C2 | H2 | 179.1° | 180.0° |
| C4 | C5 | C6 | N7 | 179.8° | 180.0° |
| C4 | C5 | N7 | C8 | 0.6° | 0.0° |
| C5 | C4 | S9 | C8 | 1.0° | 0.0° |
| C4 | C5 | C6 | H6 | 178.0° | 180.0° |
| C5 | C4 | C3 | H3 | 179.6° | 180.0° |
| S9 | C4 | C5 | C6 | 179.1° | 180.0° |
| S9 | C4 | C5 | N7 | 1.1° | 0.0° |
| C4 | S9 | C8 | N7 | 0.7° | 0.0° |
| C4 | S9 | C8 | C10 | 176.6° | 180.0° |
| S9 | C4 | C3 | H3 | 3.0° | 0.0° |
| C6 | C5 | N7 | C8 | 179.6° | 180.0° |
| C5 | C6 | C1 | H1 | 179.2° | 179.7° |
| C5 | N7 | C8 | S9 | 0.2° | 0.0° |
| C5 | N7 | C8 | C10 | 177.0° | 180.0° |
| N7 | C5 | C6 | H6 | 1.8° | 0.0° |
| N7 | C8 | S9 | C10 | 177.3° | 180.0° |
| N7 | C8 | C10 | C11 | 173.1° | 180.0° |
| N7 | C8 | C10 | C14 | 6.7° | 0.3° |
| S9 | C8 | C10 | C11 | 10.0° | 0.1° |
| S9 | C8 | C10 | C14 | 170.2° | 179.7° |
| C8 | C10 | C11 | C14 | 179.8° | 179.8° |
| C8 | C10 | C11 | C12 | 178.5° | 180.0° |
| C8 | C10 | C14 | S13 | 179.2° | 179.8° |
| C8 | C10 | C11 | H11 | 1.5° | 0.0° |
| C8 | C10 | C14 | H14 | 0.8° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | S13 | 1.5° | 0.0° |
| C10 | C11 | C12 | S15 | 177.8° | 180.0° |
| C11 | C10 | C14 | S13 | 1.0° | 0.4° |
| C11 | C10 | C14 | H14 | 179.0° | 179.7° |
| C14 | C10 | C11 | C12 | 1.7° | 0.2° |
| C10 | C14 | S13 | C12 | 0.1° | 0.3° |
| C10 | C14 | S13 | H14 | 180.0° | 179.9° |
| C14 | C10 | C11 | H11 | 178.3° | 179.7° |
| C11 | C12 | S13 | S15 | 176.7° | 180.0° |
| C11 | C12 | S13 | C14 | 0.8° | 0.2° |
| C11 | C12 | S15 | O16 | 107.5° | 156.4° |
| C11 | C12 | S15 | O17 | 122.9° | 23.5° |
| C11 | C12 | S15 | N18 | 6.2° | 90.0° |
| S13 | C12 | S15 | O16 | 68.6° | 23.6° |
| S13 | C12 | S15 | O17 | 61.1° | 156.5° |
| S13 | C12 | S15 | N18 | 177.8° | 90.0° |
| S13 | C12 | C11 | H11 | 178.5° | 180.0° |
| C12 | S13 | C14 | H14 | 179.9° | 179.8° |
| S15 | C12 | S13 | C14 | 177.5° | 179.8° |
| C12 | S15 | O16 | O17 | 119.5° | 123.0° |
| C12 | S15 | O16 | N18 | 111.1° | 114.1° |
| C12 | S15 | O17 | N18 | 114.5° | 114.1° |
| S15 | C12 | C11 | H11 | 2.1° | 0.0° |
| C12 | S15 | N18 | H181 | 180.0° | 0.0° |
| C12 | S15 | N18 | H182 | 60.0° | 180.0° |
| O16 | S15 | O17 | N18 | 129.3° | 122.9° |
| O16 | S15 | N18 | H181 | 72.1° | 113.5° |
| O16 | S15 | N18 | H182 | 167.9° | 66.4° |
| O17 | S15 | N18 | H181 | 64.3° | 113.6° |
| O17 | S15 | N18 | H182 | 55.7° | 66.4° |
| S15 | N18 | H181 | H182 | 120.0° | 180.0° |
| H1 | C1 | C2 | H2 | 0.6° | 0.3° |
| H1 | C1 | C6 | H6 | 0.8° | 0.3° |
| H2 | C2 | C3 | H3 | 0.8° | 0.0° |
