4WA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| N19 | C16 | sing | 1.39Å | 1.42Å | |
| C16 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| N12 | C13 | sing | 1.36Å | 1.35Å | |
| N12 | N11 | doub | 1.29Å | 1.35Å | |
| C13 | C18 | doub | 1.40Å | 1.41Å | Aromatic |
| N11 | C1 | sing | 1.37Å | 1.35Å | |
| C17 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | S18 | sing | 1.76Å | 1.76Å | |
| N8 | S18 | sing | 1.66Å | 1.60Å | |
| O10 | S18 | doub | 1.42Å | 1.44Å | |
| S18 | O9 | doub | 1.42Å | 1.45Å | |
| N8 | H1 | sing | 0.97Å | 1.00Å | |
| N8 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| N19 | H11 | sing | 0.97Å | 1.00Å | |
| N19 | H12 | sing | 0.97Å | 1.00Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C15 | C16 | 120.4° | 120.1° |
| C15 | C14 | C13 | 120.5° | 119.9° |
| C14 | C15 | H13 | 119.8° | 119.9° |
| C15 | C14 | H14 | 119.7° | 120.1° |
| C15 | C16 | N19 | 120.2° | 119.9° |
| C15 | C16 | C17 | 119.5° | 120.2° |
| C16 | C15 | H13 | 119.8° | 120.0° |
| C14 | C13 | N12 | 116.5° | 120.1° |
| C14 | C13 | C18 | 119.1° | 119.8° |
| C13 | C14 | H14 | 119.8° | 120.0° |
| N19 | C16 | C17 | 120.3° | 119.9° |
| C16 | N19 | H11 | 109.5° | 120.0° |
| C16 | N19 | H12 | 109.5° | 119.9° |
| C16 | C17 | C18 | 119.7° | 120.0° |
| C16 | C17 | H10 | 120.1° | 120.0° |
| C13 | N12 | N11 | 122.8° | 120.0° |
| N12 | C13 | C18 | 124.3° | 120.1° |
| N12 | N11 | C1 | 118.3° | 120.0° |
| C13 | C18 | C17 | 120.8° | 120.0° |
| C13 | C18 | H9 | 119.6° | 120.0° |
| N11 | C1 | C2 | 117.4° | 120.1° |
| N11 | C1 | C6 | 122.5° | 120.2° |
| C17 | C18 | H9 | 119.6° | 120.0° |
| C18 | C17 | H10 | 120.2° | 120.0° |
| C2 | C1 | C6 | 120.0° | 119.7° |
| C1 | C2 | C3 | 119.6° | 119.8° |
| C1 | C2 | H5 | 120.2° | 120.1° |
| C1 | C6 | C5 | 120.0° | 119.8° |
| C1 | C6 | H4 | 120.0° | 120.1° |
| C2 | C3 | C4 | 121.4° | 120.2° |
| C3 | C2 | H5 | 120.2° | 120.1° |
| C2 | C3 | H6 | 119.3° | 119.9° |
| C6 | C5 | C4 | 120.3° | 120.2° |
| C6 | C5 | H3 | 119.9° | 119.9° |
| C5 | C6 | H4 | 120.0° | 120.1° |
| C3 | C4 | C5 | 118.6° | 120.3° |
| C3 | C4 | S18 | 120.4° | 119.8° |
| C4 | C3 | H6 | 119.3° | 119.9° |
| C5 | C4 | S18 | 121.0° | 119.8° |
| C4 | C5 | H3 | 119.9° | 119.9° |
| C4 | S18 | N8 | 106.6° | 107.2° |
| C4 | S18 | O10 | 106.1° | 106.4° |
| C4 | S18 | O9 | 105.4° | 106.4° |
| N8 | S18 | O10 | 110.7° | 106.4° |
| N8 | S18 | O9 | 109.2° | 106.4° |
| S18 | N8 | H1 | 109.5° | 120.0° |
| S18 | N8 | H2 | 109.5° | 120.0° |
| O10 | S18 | O9 | 118.0° | 123.1° |
| H1 | N8 | H2 | 109.5° | 120.0° |
| H11 | N19 | H12 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C15 | C16 | H13 | 180.0° | 179.6° |
| C15 | C14 | C13 | H14 | 180.0° | 179.5° |
| C14 | C15 | C16 | N19 | 179.9° | 179.7° |
| C14 | C15 | C16 | C17 | 0.5° | 0.3° |
| C15 | C14 | C13 | N12 | 179.6° | 179.7° |
| C15 | C14 | C13 | C18 | 1.1° | 0.5° |
| C16 | C15 | C14 | C13 | 0.8° | 0.5° |
| C15 | C16 | N19 | C17 | 179.4° | 180.0° |
| C15 | C16 | C17 | C18 | 0.4° | 0.0° |
| C15 | C16 | C17 | H10 | 179.6° | 179.9° |
| C15 | C16 | N19 | H11 | 180.0° | 180.0° |
| C15 | C16 | N19 | H12 | 60.0° | 0.0° |
| C16 | C15 | C14 | H14 | 179.2° | 180.0° |
| C14 | C13 | N12 | C18 | 178.4° | 179.8° |
| C14 | C13 | N12 | N11 | 158.1° | 0.2° |
| C14 | C13 | C18 | C17 | 1.0° | 0.3° |
| C14 | C13 | C18 | H9 | 179.0° | 179.8° |
| C13 | C14 | C15 | H13 | 179.1° | 179.9° |
| N19 | C16 | C17 | C18 | 179.8° | 180.0° |
| N19 | C16 | C17 | H10 | 0.2° | 0.1° |
| C16 | N19 | H11 | H12 | 120.0° | 180.0° |
| N19 | C16 | C15 | H13 | 0.1° | 0.2° |
| C16 | C17 | C18 | C13 | 0.7° | 0.0° |
| C16 | C17 | C18 | H10 | 180.0° | 179.9° |
| C16 | C17 | C18 | H9 | 179.4° | 180.0° |
| C17 | C16 | N19 | H11 | 0.6° | 0.0° |
| C17 | C16 | N19 | H12 | 120.6° | 180.0° |
| C17 | C16 | C15 | H13 | 179.5° | 179.8° |
| C13 | N12 | N11 | C1 | 144.3° | 180.0° |
| N12 | C13 | C18 | C17 | 179.4° | 180.0° |
| N12 | C13 | C18 | H9 | 0.6° | 0.0° |
| N12 | C13 | C14 | H14 | 0.4° | 0.2° |
| N11 | N12 | C13 | C18 | 23.5° | 180.0° |
| N12 | N11 | C1 | C2 | 166.7° | 180.0° |
| N12 | N11 | C1 | C6 | 12.4° | 0.3° |
| C13 | C18 | C17 | H9 | 180.0° | 180.0° |
| C13 | C18 | C17 | H10 | 179.4° | 179.9° |
| C18 | C13 | C14 | H14 | 178.9° | 180.0° |
| N11 | C1 | C2 | C6 | 179.1° | 179.7° |
| N11 | C1 | C2 | C3 | 178.1° | 180.0° |
| N11 | C1 | C6 | C5 | 178.1° | 179.7° |
| N11 | C1 | C6 | H4 | 1.9° | 0.2° |
| N11 | C1 | C2 | H5 | 1.9° | 0.3° |
| C1 | C2 | C3 | H5 | 180.0° | 179.7° |
| C2 | C1 | C6 | C5 | 2.9° | 0.0° |
| C1 | C2 | C3 | C4 | 1.1° | 0.6° |
| C2 | C1 | C6 | H4 | 177.2° | 179.9° |
| C1 | C2 | C3 | H6 | 178.9° | 180.0° |
| C6 | C1 | C2 | C3 | 2.9° | 0.3° |
| C1 | C6 | C5 | H4 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 1.1° | 0.0° |
| C1 | C6 | C5 | H3 | 178.9° | 179.9° |
| C6 | C1 | C2 | H5 | 177.1° | 180.0° |
| C2 | C3 | C4 | H6 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 0.6° | 0.6° |
| C2 | C3 | C4 | S18 | 177.5° | 179.7° |
| C6 | C5 | C4 | C3 | 0.6° | 0.3° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | S18 | 177.5° | 180.0° |
| C3 | C4 | C5 | S18 | 178.1° | 179.7° |
| C3 | C4 | S18 | N8 | 131.9° | 90.3° |
| C3 | C4 | S18 | O10 | 13.8° | 156.1° |
| C3 | C4 | S18 | O9 | 112.1° | 23.3° |
| C3 | C4 | C5 | H3 | 179.4° | 179.7° |
| C4 | C3 | C2 | H5 | 178.9° | 179.7° |
| C5 | C4 | S18 | N8 | 50.1° | 90.0° |
| C5 | C4 | S18 | O10 | 168.1° | 23.5° |
| C5 | C4 | S18 | O9 | 66.0° | 156.4° |
| C4 | C5 | C6 | H4 | 178.9° | 179.9° |
| C5 | C4 | C3 | H6 | 179.4° | 180.0° |
| C4 | S18 | N8 | O10 | 115.0° | 113.6° |
| C4 | S18 | N8 | O9 | 113.4° | 113.6° |
| C4 | S18 | O10 | O9 | 117.8° | 123.0° |
| C4 | S18 | N8 | H1 | 180.0° | 0.0° |
| C4 | S18 | N8 | H2 | 60.0° | 180.0° |
| S18 | C4 | C5 | H3 | 2.5° | 0.0° |
| S18 | C4 | C3 | H6 | 2.5° | 0.3° |
| N8 | S18 | O10 | O9 | 126.9° | 122.9° |
| S18 | N8 | H1 | H2 | 120.0° | 180.0° |
| O10 | S18 | N8 | H1 | 65.0° | 113.6° |
| O10 | S18 | N8 | H2 | 55.0° | 66.4° |
| O9 | S18 | N8 | H1 | 66.6° | 113.6° |
| O9 | S18 | N8 | H2 | 173.4° | 66.5° |
| H3 | C5 | C6 | H4 | 1.1° | 0.1° |
| H5 | C2 | C3 | H6 | 1.1° | 0.3° |
| H9 | C18 | C17 | H10 | 0.6° | 0.1° |
| H13 | C15 | C14 | H14 | 0.9° | 0.4° |
