OBY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | S2 | sing | 1.76Å | 1.74Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.41Å | Aromatic |
| S2 | C12 | sing | 1.75Å | 1.74Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| O2 | C14 | doub | 1.21Å | 1.22Å | |
| C11 | C6 | sing | 1.43Å | 1.42Å | Aromatic |
| C11 | C13 | sing | 1.41Å | 1.43Å | Aromatic |
| C6 | C3 | sing | 1.47Å | 1.48Å | |
| C12 | C13 | doub | 1.33Å | 1.43Å | Aromatic |
| C12 | N2 | sing | 1.39Å | 1.38Å | |
| C14 | N2 | sing | 1.35Å | 1.37Å | |
| C14 | C17 | sing | 1.51Å | 1.50Å | |
| C3 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
| C3 | C4 | doub | 1.37Å | 1.37Å | Aromatic |
| S1 | C2 | sing | 1.76Å | 1.72Å | Aromatic |
| C4 | C5 | sing | 1.37Å | 1.40Å | Aromatic |
| C2 | C5 | doub | 1.37Å | 1.36Å | Aromatic |
| C2 | C1 | sing | 1.46Å | 1.50Å | |
| O1 | C1 | doub | 1.22Å | 1.23Å | |
| C1 | N1 | sing | 1.35Å | 1.35Å | |
| N1 | C15 | sing | 1.46Å | 1.45Å | |
| C15 | C18 | sing | 1.53Å | 1.49Å | |
| C15 | C16 | sing | 1.53Å | 1.49Å | |
| C18 | C16 | sing | 1.53Å | 1.49Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C10 | 118.6° | 120.7° |
| C9 | C8 | C7 | 120.7° | 120.3° |
| C9 | C8 | H9 | 119.6° | 119.8° |
| C8 | C9 | H10 | 120.7° | 119.7° |
| C9 | C10 | S2 | 125.9° | 130.5° |
| C9 | C10 | C11 | 121.2° | 120.1° |
| C10 | C9 | H10 | 120.7° | 119.6° |
| C8 | C7 | C6 | 122.5° | 120.3° |
| C8 | C7 | H8 | 118.8° | 119.9° |
| C7 | C8 | H9 | 119.7° | 119.9° |
| S2 | C10 | C11 | 112.8° | 109.4° |
| C10 | S2 | C12 | 91.9° | 91.6° |
| C10 | C11 | C6 | 119.1° | 118.6° |
| C10 | C11 | C13 | 111.3° | 112.6° |
| S2 | C12 | C13 | 111.2° | 110.7° |
| S2 | C12 | N2 | 122.2° | 124.6° |
| C7 | C6 | C11 | 117.8° | 120.0° |
| C7 | C6 | C3 | 119.5° | 120.0° |
| C6 | C7 | H8 | 118.7° | 119.8° |
| O2 | C14 | N2 | 121.4° | 120.0° |
| O2 | C14 | C17 | 123.5° | 120.0° |
| C6 | C11 | C13 | 129.5° | 128.9° |
| C11 | C6 | C3 | 122.8° | 120.0° |
| C11 | C13 | C12 | 112.7° | 115.6° |
| C11 | C13 | H11 | 123.6° | 122.2° |
| C6 | C3 | S1 | 121.3° | 125.2° |
| C6 | C3 | C4 | 128.3° | 125.2° |
| C13 | C12 | N2 | 126.6° | 124.6° |
| C12 | C13 | H11 | 123.6° | 122.2° |
| C12 | N2 | C14 | 125.5° | 120.0° |
| C12 | N2 | H12 | 117.3° | 119.9° |
| N2 | C14 | C17 | 115.0° | 120.0° |
| C14 | N2 | H12 | 117.3° | 120.1° |
| C14 | C17 | H16 | 109.5° | 109.5° |
| C14 | C17 | H17 | 109.5° | 109.5° |
| C14 | C17 | H18 | 109.5° | 109.5° |
| S1 | C3 | C4 | 110.4° | 109.7° |
| C3 | S1 | C2 | 91.7° | 91.1° |
| C3 | C4 | C5 | 113.4° | 114.8° |
| C3 | C4 | H4 | 123.3° | 122.6° |
| S1 | C2 | C5 | 111.0° | 109.7° |
| S1 | C2 | C1 | 118.6° | 125.2° |
| C4 | C5 | C2 | 112.2° | 114.8° |
| C5 | C4 | H4 | 123.3° | 122.7° |
| C4 | C5 | H6 | 123.9° | 122.6° |
| C5 | C2 | C1 | 130.5° | 125.2° |
| C2 | C5 | H6 | 123.9° | 122.6° |
| C2 | C1 | O1 | 120.7° | 120.0° |
| C2 | C1 | N1 | 115.5° | 120.0° |
| O1 | C1 | N1 | 123.7° | 120.0° |
| C1 | N1 | C15 | 124.1° | 120.0° |
| C1 | N1 | H1 | 117.9° | 120.0° |
| N1 | C15 | C18 | 118.5° | 117.5° |
| N1 | C15 | C16 | 118.3° | 117.5° |
| C15 | N1 | H1 | 118.0° | 120.0° |
| N1 | C15 | H13 | 116.6° | 115.6° |
| C18 | C15 | C16 | 59.9° | 60.0° |
| C15 | C18 | C16 | 60.1° | 60.0° |
| C18 | C15 | H13 | 115.8° | 117.5° |
| C15 | C18 | H19 | 120.0° | 117.5° |
| C15 | C18 | H20 | 120.0° | 117.5° |
| C15 | C16 | C18 | 60.0° | 60.0° |
| C16 | C15 | H13 | 115.8° | 117.5° |
| C15 | C16 | H14 | 120.0° | 117.5° |
| C15 | C16 | H15 | 120.0° | 117.5° |
| C18 | C16 | H14 | 120.0° | 117.5° |
| C18 | C16 | H15 | 120.0° | 117.5° |
| C16 | C18 | H19 | 120.0° | 117.5° |
| C16 | C18 | H20 | 120.0° | 117.5° |
| H14 | C16 | H15 | 109.5° | 115.5° |
| H16 | C17 | H17 | 109.5° | 109.5° |
| H16 | C17 | H18 | 109.5° | 109.4° |
| H17 | C17 | H18 | 109.5° | 109.4° |
| H19 | C18 | H20 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C10 | H10 | 180.0° | 179.9° |
| C9 | C8 | C7 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | S2 | 179.7° | 179.9° |
| C8 | C9 | C10 | C11 | 0.0° | 0.4° |
| C9 | C8 | C7 | C6 | 0.4° | 0.1° |
| C9 | C8 | C7 | H8 | 179.7° | 180.0° |
| C10 | C9 | C8 | C7 | 0.1° | 0.1° |
| C9 | C10 | S2 | C11 | 179.8° | 179.7° |
| C9 | C10 | S2 | C12 | 178.7° | 180.0° |
| C9 | C10 | C11 | C6 | 0.1° | 0.6° |
| C9 | C10 | C11 | C13 | 179.7° | 180.0° |
| C10 | C9 | C8 | H9 | 179.8° | 180.0° |
| C8 | C7 | C6 | H8 | 180.0° | 179.9° |
| C8 | C7 | C6 | C11 | 0.4° | 0.3° |
| C8 | C7 | C6 | C3 | 179.8° | 179.9° |
| C7 | C8 | C9 | H10 | 179.9° | 180.0° |
| S2 | C10 | C11 | C6 | 179.7° | 179.6° |
| S2 | C10 | C11 | C13 | 0.5° | 0.2° |
| C10 | S2 | C12 | C13 | 2.2° | 0.3° |
| C10 | S2 | C12 | N2 | 178.0° | 180.0° |
| S2 | C10 | C9 | H10 | 0.3° | 0.0° |
| C11 | C10 | S2 | C12 | 1.6° | 0.3° |
| C10 | C11 | C6 | C7 | 0.3° | 0.6° |
| C10 | C11 | C6 | C13 | 179.8° | 179.3° |
| C10 | C11 | C6 | C3 | 179.9° | 179.7° |
| C10 | C11 | C13 | C12 | 1.2° | 0.1° |
| C11 | C10 | C9 | H10 | 180.0° | 179.7° |
| C10 | C11 | C13 | H11 | 178.8° | 180.0° |
| S2 | C12 | C13 | C11 | 2.4° | 0.2° |
| S2 | C12 | C13 | N2 | 179.7° | 179.8° |
| S2 | C12 | N2 | C14 | 2.0° | 0.0° |
| S2 | C12 | C13 | H11 | 177.6° | 179.8° |
| S2 | C12 | N2 | H12 | 178.0° | 180.0° |
| C7 | C6 | C11 | C3 | 179.8° | 179.7° |
| C7 | C6 | C11 | C13 | 179.5° | 179.9° |
| C7 | C6 | C3 | S1 | 17.9° | 130.0° |
| C7 | C6 | C3 | C4 | 160.6° | 50.0° |
| C6 | C7 | C8 | H9 | 179.6° | 180.0° |
| O2 | C14 | N2 | C12 | 2.9° | 0.0° |
| O2 | C14 | N2 | C17 | 180.0° | 180.0° |
| O2 | C14 | N2 | H12 | 177.1° | 180.0° |
| O2 | C14 | C17 | H16 | 0.0° | 180.0° |
| O2 | C14 | C17 | H17 | 120.0° | 60.0° |
| O2 | C14 | C17 | H18 | 120.0° | 60.0° |
| C6 | C11 | C13 | C12 | 178.6° | 179.4° |
| C11 | C6 | C3 | S1 | 161.9° | 50.2° |
| C11 | C6 | C3 | C4 | 19.6° | 129.7° |
| C11 | C6 | C7 | H8 | 179.6° | 179.7° |
| C6 | C11 | C13 | H11 | 1.4° | 0.7° |
| C13 | C11 | C6 | C3 | 0.3° | 0.4° |
| C11 | C13 | C12 | H11 | 180.0° | 179.9° |
| C11 | C13 | C12 | N2 | 177.9° | 179.9° |
| C6 | C3 | S1 | C4 | 178.7° | 179.9° |
| C6 | C3 | S1 | C2 | 179.3° | 180.0° |
| C6 | C3 | C4 | C5 | 173.8° | 179.9° |
| C6 | C3 | C4 | H4 | 6.2° | 0.0° |
| C3 | C6 | C7 | H8 | 0.2° | 0.0° |
| C13 | C12 | N2 | C14 | 178.3° | 179.7° |
| C13 | C12 | N2 | H12 | 1.7° | 0.3° |
| C12 | N2 | C14 | H12 | 180.0° | 180.0° |
| C12 | N2 | C14 | C17 | 177.1° | 180.0° |
| N2 | C12 | C13 | H11 | 2.1° | 0.0° |
| N2 | C14 | C17 | H16 | 180.0° | 0.0° |
| N2 | C14 | C17 | H17 | 60.0° | 120.0° |
| N2 | C14 | C17 | H18 | 60.0° | 120.0° |
| C17 | C14 | N2 | H12 | 2.9° | 0.0° |
| C14 | C17 | H16 | H17 | 120.0° | 120.1° |
| C14 | C17 | H16 | H18 | 120.0° | 120.0° |
| C14 | C17 | H17 | H18 | 120.0° | 120.0° |
| S1 | C3 | C4 | C5 | 4.8° | 0.0° |
| C3 | S1 | C2 | C5 | 8.4° | 0.0° |
| C3 | S1 | C2 | C1 | 170.6° | 179.8° |
| S1 | C3 | C4 | H4 | 175.2° | 180.0° |
| C4 | C3 | S1 | C2 | 2.0° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C2 | 11.3° | 0.0° |
| C3 | C4 | C5 | H6 | 168.6° | 179.7° |
| S1 | C2 | C5 | C4 | 12.5° | 0.0° |
| S1 | C2 | C5 | C1 | 178.9° | 179.8° |
| S1 | C2 | C1 | O1 | 5.2° | 179.7° |
| S1 | C2 | C1 | N1 | 176.2° | 0.3° |
| S1 | C2 | C5 | H6 | 167.4° | 179.8° |
| C4 | C5 | C2 | H6 | 180.0° | 179.7° |
| C4 | C5 | C2 | C1 | 166.3° | 179.7° |
| C5 | C2 | C1 | O1 | 173.6° | 0.1° |
| C5 | C2 | C1 | N1 | 5.1° | 180.0° |
| C2 | C5 | C4 | H4 | 168.6° | 180.0° |
| C2 | C1 | O1 | N1 | 178.5° | 180.0° |
| C2 | C1 | N1 | C15 | 168.4° | 180.0° |
| C2 | C1 | N1 | H1 | 11.6° | 0.2° |
| C1 | C2 | C5 | H6 | 13.7° | 0.0° |
| O1 | C1 | N1 | C15 | 10.2° | 0.0° |
| O1 | C1 | N1 | H1 | 169.8° | 179.7° |
| C1 | N1 | C15 | H1 | 180.0° | 179.7° |
| C1 | N1 | C15 | C18 | 82.2° | 154.7° |
| C1 | N1 | C15 | C16 | 151.3° | 136.7° |
| C1 | N1 | C15 | H13 | 63.5° | 9.1° |
| N1 | C15 | C18 | C16 | 107.9° | 107.5° |
| N1 | C15 | C18 | H13 | 145.9° | 145.0° |
| N1 | C15 | C16 | H13 | 145.5° | 145.1° |
| N1 | C15 | C16 | H14 | 1.1° | 0.1° |
| N1 | C15 | C16 | H15 | 142.1° | 145.0° |
| N1 | C15 | C18 | H19 | 142.6° | 145.0° |
| N1 | C15 | C18 | H20 | 1.6° | 0.0° |
| C18 | C15 | C16 | H13 | 106.2° | 107.4° |
| C15 | C18 | C16 | H19 | 109.5° | 107.5° |
| C15 | C18 | C16 | H20 | 109.5° | 107.5° |
| C18 | C15 | N1 | H1 | 97.8° | 25.0° |
| C18 | C15 | C16 | H14 | 109.5° | 107.5° |
| C18 | C15 | C16 | H15 | 109.5° | 107.5° |
| C15 | C18 | H19 | H20 | 144.7° | 145.6° |
| C16 | C15 | N1 | H1 | 28.7° | 43.6° |
| C15 | C16 | H14 | H15 | 144.7° | 145.7° |
| C18 | C16 | H14 | H15 | 144.7° | 145.7° |
| C16 | C18 | H19 | H20 | 144.7° | 145.8° |
| H1 | N1 | C15 | H13 | 116.5° | 170.7° |
| H4 | C4 | C5 | H6 | 11.4° | 0.3° |
| H8 | C7 | C8 | H9 | 0.4° | 0.1° |
| H9 | C8 | C9 | H10 | 0.2° | 0.0° |
| H13 | C15 | C16 | H14 | 144.3° | 145.0° |
| H13 | C15 | C16 | H15 | 3.3° | 0.1° |
| H13 | C15 | C18 | H19 | 3.3° | 0.0° |
| H13 | C15 | C18 | H20 | 144.3° | 145.0° |
| H14 | C16 | C18 | H19 | 141.0° | 145.0° |
| H14 | C16 | C18 | H20 | 0.0° | 0.0° |
| H15 | C16 | C18 | H19 | 0.0° | 0.1° |
| H15 | C16 | C18 | H20 | 141.0° | 145.0° |
| H16 | C17 | H17 | H18 | 120.0° | 119.9° |
