OBW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C15 | doub | 1.31Å | 1.34Å | Aromatic |
| N | C4 | sing | 1.36Å | 1.36Å | Aromatic |
| S1 | C14 | sing | 1.76Å | 1.72Å | Aromatic |
| S1 | C7 | sing | 1.75Å | 1.76Å | Aromatic |
| C15 | N1 | sing | 1.32Å | 1.34Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.43Å | Aromatic |
| C5 | C6 | doub | 1.34Å | 1.35Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.47Å | 1.46Å | |
| C6 | S2 | sing | 1.76Å | 1.74Å | Aromatic |
| N1 | C2 | doub | 1.33Å | 1.34Å | Aromatic |
| C7 | C8 | doub | 1.34Å | 1.35Å | Aromatic |
| C3 | C2 | sing | 1.41Å | 1.40Å | Aromatic |
| C3 | S2 | sing | 1.76Å | 1.74Å | Aromatic |
| C9 | C8 | sing | 1.45Å | 1.45Å | Aromatic |
| C9 | C10 | doub | 1.41Å | 1.40Å | Aromatic |
| C2 | S | sing | 1.76Å | 1.75Å | |
| C11 | C10 | sing | 1.36Å | 1.39Å | Aromatic |
| S | C1 | sing | 1.81Å | 1.82Å | |
| C1 | C | sing | 1.51Å | 1.51Å | |
| C | O | doub | 1.21Å | 1.31Å | |
| C | O1 | sing | 1.34Å | 1.22Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| O1 | H2 | sing | 0.97Å | 0.95Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | N | C4 | 115.2° | 121.1° |
| N | C15 | N1 | 128.7° | 122.6° |
| N | C15 | H5 | 115.6° | 118.7° |
| N | C4 | C5 | 129.5° | 129.5° |
| N | C4 | C3 | 121.2° | 117.8° |
| C14 | S1 | C7 | 91.2° | 92.3° |
| S1 | C14 | C13 | 126.3° | 130.4° |
| S1 | C14 | C9 | 112.5° | 109.9° |
| S1 | C7 | C6 | 119.9° | 124.4° |
| S1 | C7 | C8 | 112.0° | 111.2° |
| C15 | N1 | C2 | 115.0° | 120.8° |
| N1 | C15 | H5 | 115.7° | 118.7° |
| C4 | C5 | C6 | 115.0° | 115.5° |
| C5 | C4 | C3 | 109.3° | 112.7° |
| C4 | C5 | H1 | 122.5° | 122.3° |
| C5 | C6 | C7 | 127.5° | 124.7° |
| C5 | C6 | S2 | 112.1° | 110.6° |
| C6 | C5 | H1 | 122.5° | 122.2° |
| C14 | C13 | C12 | 119.4° | 120.2° |
| C13 | C14 | C9 | 121.2° | 119.7° |
| C14 | C13 | H7 | 120.3° | 119.9° |
| C13 | C12 | C11 | 120.3° | 120.2° |
| C12 | C13 | H7 | 120.3° | 119.9° |
| C13 | C12 | H8 | 119.8° | 119.9° |
| C4 | C3 | C2 | 117.5° | 118.8° |
| C4 | C3 | S2 | 113.6° | 109.6° |
| C14 | C9 | C8 | 110.9° | 112.0° |
| C14 | C9 | C10 | 118.1° | 118.8° |
| C12 | C11 | C10 | 120.4° | 120.6° |
| C11 | C12 | H8 | 119.8° | 119.9° |
| C12 | C11 | H9 | 119.8° | 119.7° |
| C7 | C6 | S2 | 120.3° | 124.7° |
| C6 | C7 | C8 | 127.9° | 124.4° |
| C6 | S2 | C3 | 89.9° | 91.6° |
| N1 | C2 | C3 | 122.4° | 118.9° |
| N1 | C2 | S | 120.9° | 120.6° |
| C7 | C8 | C9 | 113.3° | 114.6° |
| C7 | C8 | H6 | 123.3° | 122.7° |
| C2 | C3 | S2 | 128.8° | 131.5° |
| C3 | C2 | S | 116.4° | 120.5° |
| C8 | C9 | C10 | 131.0° | 129.1° |
| C9 | C8 | H6 | 123.4° | 122.7° |
| C9 | C10 | C11 | 120.6° | 120.4° |
| C9 | C10 | H10 | 119.7° | 119.8° |
| C2 | S | C1 | 101.3° | 100.0° |
| C10 | C11 | H9 | 119.8° | 119.7° |
| C11 | C10 | H10 | 119.7° | 119.8° |
| S | C1 | C | 107.1° | 109.5° |
| S | C1 | H3 | 110.1° | 109.5° |
| S | C1 | H4 | 110.1° | 109.5° |
| C1 | C | O | 114.2° | 120.0° |
| C1 | C | O1 | 122.3° | 120.0° |
| C | C1 | H3 | 110.0° | 109.5° |
| C | C1 | H4 | 110.0° | 109.4° |
| O | C | O1 | 123.4° | 120.0° |
| C | O1 | H2 | 109.5° | 117.0° |
| H3 | C1 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C15 | N1 | H5 | 180.0° | 180.0° |
| C15 | N | C4 | C5 | 175.8° | 180.0° |
| C15 | N | C4 | C3 | 1.8° | 0.0° |
| N | C15 | N1 | C2 | 0.5° | 0.1° |
| C4 | N | C15 | N1 | 1.7° | 0.1° |
| N | C4 | C5 | C3 | 177.8° | 180.0° |
| N | C4 | C5 | C6 | 177.0° | 180.0° |
| N | C4 | C3 | C2 | 0.7° | 0.0° |
| N | C4 | C3 | S2 | 177.6° | 180.0° |
| N | C4 | C5 | H1 | 3.1° | 0.1° |
| C4 | N | C15 | H5 | 178.3° | 180.0° |
| S1 | C14 | C13 | C9 | 177.5° | 180.0° |
| S1 | C14 | C13 | C12 | 177.3° | 180.0° |
| C14 | S1 | C7 | C6 | 173.1° | 180.0° |
| C14 | S1 | C7 | C8 | 2.8° | 0.2° |
| S1 | C14 | C9 | C8 | 0.3° | 0.2° |
| S1 | C14 | C9 | C10 | 178.5° | 179.9° |
| S1 | C14 | C13 | H7 | 2.7° | 0.0° |
| S1 | C7 | C6 | C5 | 1.6° | 0.3° |
| C7 | S1 | C14 | C13 | 176.0° | 180.0° |
| C7 | S1 | C14 | C9 | 1.7° | 0.0° |
| S1 | C7 | C6 | C8 | 175.2° | 179.7° |
| S1 | C7 | C6 | S2 | 177.9° | 179.7° |
| S1 | C7 | C8 | C9 | 3.1° | 0.4° |
| S1 | C7 | C8 | H6 | 176.9° | 179.7° |
| C15 | N1 | C2 | C3 | 0.8° | 0.1° |
| C15 | N1 | C2 | S | 175.9° | 180.0° |
| C4 | C5 | C6 | H1 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 175.6° | 180.0° |
| C4 | C5 | C6 | S2 | 0.9° | 0.0° |
| C5 | C4 | C3 | C2 | 177.3° | 180.0° |
| C5 | C4 | C3 | S2 | 0.4° | 0.0° |
| C6 | C5 | C4 | C3 | 0.9° | 0.0° |
| C5 | C6 | C7 | S2 | 176.3° | 180.0° |
| C5 | C6 | C7 | C8 | 176.8° | 180.0° |
| C5 | C6 | S2 | C3 | 0.5° | 0.0° |
| C14 | C13 | C12 | H7 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.8° | 0.0° |
| C13 | C14 | C9 | C8 | 177.5° | 179.8° |
| C13 | C14 | C9 | C10 | 0.6° | 0.0° |
| C14 | C13 | C12 | H8 | 179.2° | 180.0° |
| C12 | C13 | C14 | C9 | 0.2° | 0.0° |
| C13 | C12 | C11 | H8 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.4° | 0.0° |
| C13 | C12 | C11 | H9 | 179.6° | 179.9° |
| C4 | C3 | S2 | C6 | 0.0° | 0.0° |
| C4 | C3 | C2 | N1 | 0.7° | 0.0° |
| C4 | C3 | C2 | S2 | 176.4° | 180.0° |
| C4 | C3 | C2 | S | 176.0° | 180.0° |
| C3 | C4 | C5 | H1 | 179.1° | 179.9° |
| C14 | C9 | C8 | C7 | 1.8° | 0.4° |
| C14 | C9 | C8 | C10 | 177.8° | 179.7° |
| C14 | C9 | C10 | C11 | 1.0° | 0.1° |
| C14 | C9 | C8 | H6 | 178.2° | 179.7° |
| C9 | C14 | C13 | H7 | 179.7° | 180.0° |
| C14 | C9 | C10 | H10 | 179.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.5° | 0.1° |
| C12 | C11 | C10 | H9 | 180.0° | 179.9° |
| C11 | C12 | C13 | H7 | 179.2° | 180.0° |
| C12 | C11 | C10 | H10 | 179.5° | 180.0° |
| C7 | C6 | S2 | C3 | 176.3° | 180.0° |
| C6 | C7 | C8 | C9 | 172.4° | 179.9° |
| C7 | C6 | C5 | H1 | 4.4° | 0.1° |
| C6 | C7 | C8 | H6 | 7.6° | 0.0° |
| S2 | C6 | C7 | C8 | 6.9° | 0.0° |
| C6 | S2 | C3 | C2 | 176.4° | 180.0° |
| S2 | C6 | C5 | H1 | 179.1° | 179.9° |
| N1 | C2 | C3 | S | 175.3° | 179.9° |
| N1 | C2 | C3 | S2 | 175.7° | 180.0° |
| N1 | C2 | S | C1 | 7.8° | 0.1° |
| C2 | N1 | C15 | H5 | 179.5° | 179.9° |
| C7 | C8 | C9 | H6 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 176.0° | 179.9° |
| C3 | C2 | S | C1 | 176.9° | 180.0° |
| S2 | C3 | C2 | S | 0.4° | 0.0° |
| C8 | C9 | C10 | C11 | 176.7° | 179.8° |
| C8 | C9 | C10 | H10 | 3.3° | 0.3° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C10 | C9 | C8 | H6 | 4.0° | 0.0° |
| C9 | C10 | C11 | H9 | 179.5° | 179.9° |
| C2 | S | C1 | C | 171.2° | 180.0° |
| C2 | S | C1 | H3 | 51.6° | 60.0° |
| C2 | S | C1 | H4 | 69.2° | 60.1° |
| C10 | C11 | C12 | H8 | 179.6° | 179.9° |
| S | C1 | C | H3 | 119.6° | 120.0° |
| S | C1 | C | H4 | 119.6° | 120.0° |
| S | C1 | C | O | 166.1° | 0.0° |
| S | C1 | C | O1 | 12.1° | 180.0° |
| S | C1 | H3 | H4 | 121.1° | 120.0° |
| C1 | C | O | O1 | 178.3° | 180.0° |
| C1 | C | O1 | H2 | 178.1° | 180.0° |
| C | C1 | H3 | H4 | 121.1° | 120.0° |
| O | C | O1 | H2 | 0.0° | 0.0° |
| O | C | C1 | H3 | 46.5° | 120.0° |
| O | C | C1 | H4 | 74.2° | 120.0° |
| O1 | C | C1 | H3 | 131.8° | 60.0° |
| O1 | C | C1 | H4 | 107.5° | 60.0° |
| H7 | C13 | C12 | H8 | 0.8° | 0.0° |
| H8 | C12 | C11 | H9 | 0.4° | 0.1° |
| H9 | C11 | C10 | H10 | 0.5° | 0.0° |
