G00
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.36Å | 1.40Å | |
| C6 | C1 | doub | 1.39Å | 1.42Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.43Å | Aromatic |
| N1 | C12 | doub | 1.30Å | 1.41Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C7 | O1 | sing | 1.43Å | 1.43Å | |
| C11 | S1 | sing | 1.81Å | 1.83Å | |
| S1 | C12 | sing | 1.76Å | 1.77Å | |
| CL1 | C6 | sing | 1.74Å | 1.74Å | |
| C2 | C3 | doub | 1.38Å | 1.43Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | N2 | sing | 1.38Å | 1.35Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N2 | HN2A | sing | 0.97Å | 1.00Å | |
| C4 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | doub | 1.38Å | 1.43Å | Aromatic |
| C4 | C11 | sing | 1.51Å | 1.52Å | |
| C6 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C6 | 119.1° | 120.1° |
| O1 | C1 | C2 | 122.1° | 120.0° |
| C1 | O1 | C7 | 114.6° | 117.0° |
| C6 | C1 | C2 | 118.8° | 119.9° |
| C1 | C6 | CL1 | 117.7° | 120.0° |
| C1 | C6 | C5 | 121.0° | 119.9° |
| C1 | C2 | C3 | 120.5° | 120.0° |
| C1 | C2 | H2 | 119.8° | 120.0° |
| C12 | N1 | HN1 | 112.0° | 120.0° |
| N1 | C12 | S1 | 127.4° | 120.0° |
| N1 | C12 | N2 | 122.9° | 120.0° |
| O1 | C7 | C8 | 109.4° | 109.4° |
| O1 | C7 | H7 | 109.5° | 109.5° |
| O1 | C7 | H7A | 109.5° | 109.5° |
| C11 | S1 | C12 | 99.0° | 100.0° |
| S1 | C11 | C4 | 111.8° | 109.5° |
| S1 | C11 | H11 | 108.7° | 109.5° |
| S1 | C11 | H11A | 108.7° | 109.5° |
| S1 | C12 | N2 | 109.7° | 120.0° |
| CL1 | C6 | C5 | 121.3° | 120.1° |
| C3 | C2 | H2 | 119.8° | 120.1° |
| C2 | C3 | C4 | 120.2° | 120.1° |
| C2 | C3 | H3 | 119.9° | 120.0° |
| C12 | N2 | HN2 | 120.0° | 120.0° |
| C12 | N2 | HN2A | 120.0° | 120.0° |
| HN2 | N2 | HN2A | 120.0° | 120.0° |
| C4 | C3 | H3 | 119.9° | 119.9° |
| C3 | C4 | C5 | 119.7° | 120.1° |
| C3 | C4 | C11 | 119.8° | 119.9° |
| C5 | C4 | C11 | 120.5° | 120.0° |
| C4 | C5 | C6 | 119.9° | 120.1° |
| C4 | C5 | H5 | 120.0° | 119.9° |
| C4 | C11 | H11 | 108.7° | 109.5° |
| C4 | C11 | H11A | 108.7° | 109.4° |
| C6 | C5 | H5 | 120.0° | 120.0° |
| C8 | C7 | H7 | 109.5° | 109.5° |
| C8 | C7 | H7A | 109.5° | 109.5° |
| C7 | C8 | C9 | 111.2° | 109.5° |
| C7 | C8 | H8 | 108.9° | 109.5° |
| C7 | C8 | H8A | 108.9° | 109.5° |
| H7 | C7 | H7A | 109.4° | 109.5° |
| C9 | C8 | H8 | 108.9° | 109.5° |
| C9 | C8 | H8A | 108.9° | 109.5° |
| C8 | C9 | C10 | 112.5° | 109.5° |
| C8 | C9 | H9 | 108.5° | 109.5° |
| C8 | C9 | H9A | 108.5° | 109.4° |
| H8 | C8 | H8A | 110.0° | 109.4° |
| C10 | C9 | H9 | 108.5° | 109.5° |
| C10 | C9 | H9A | 108.5° | 109.5° |
| C9 | C10 | H10 | 109.5° | 109.5° |
| C9 | C10 | H10A | 109.5° | 109.4° |
| C9 | C10 | H10B | 109.5° | 109.4° |
| H9 | C9 | H9A | 110.5° | 109.4° |
| H10 | C10 | H10A | 109.5° | 109.5° |
| H10 | C10 | H10B | 109.5° | 109.5° |
| H10A | C10 | H10B | 109.5° | 109.5° |
| H11 | C11 | H11A | 110.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C6 | C2 | 179.4° | 179.8° |
| O1 | C1 | C6 | CL1 | 0.4° | 0.3° |
| O1 | C1 | C2 | C3 | 179.2° | 180.0° |
| O1 | C1 | C2 | H2 | 0.8° | 0.0° |
| O1 | C1 | C6 | C5 | 179.3° | 179.6° |
| C1 | O1 | C7 | C8 | 112.1° | 179.9° |
| C1 | O1 | C7 | H7 | 7.9° | 60.0° |
| C1 | O1 | C7 | H7A | 127.9° | 60.1° |
| C6 | C1 | O1 | C7 | 166.4° | 179.7° |
| C1 | C6 | CL1 | C5 | 179.7° | 179.4° |
| C6 | C1 | C2 | C3 | 0.2° | 0.3° |
| C6 | C1 | C2 | H2 | 179.8° | 179.7° |
| C1 | C6 | C5 | C4 | 0.2° | 0.7° |
| C1 | C6 | C5 | H5 | 179.8° | 179.7° |
| C2 | C1 | O1 | C7 | 14.2° | 0.0° |
| C2 | C1 | C6 | CL1 | 179.8° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.0° |
| C1 | C2 | C3 | H3 | 179.7° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.6° |
| N1 | C12 | S1 | C11 | 21.0° | 0.0° |
| N1 | C12 | S1 | N2 | 180.0° | 180.0° |
| N1 | C12 | N2 | HN2 | 180.0° | 0.0° |
| N1 | C12 | N2 | HN2A | 0.1° | 180.0° |
| HN1 | N1 | C12 | S1 | 180.0° | 180.0° |
| HN1 | N1 | C12 | N2 | 0.0° | 0.0° |
| O1 | C7 | C8 | H7 | 120.0° | 120.0° |
| O1 | C7 | C8 | H7A | 120.0° | 120.0° |
| O1 | C7 | H7 | H7A | 120.0° | 120.1° |
| O1 | C7 | C8 | C9 | 148.3° | 180.0° |
| O1 | C7 | C8 | H8 | 91.7° | 60.0° |
| O1 | C7 | C8 | H8A | 28.3° | 60.0° |
| C11 | S1 | C12 | N2 | 159.1° | 180.0° |
| S1 | C11 | C4 | C3 | 110.2° | 90.0° |
| S1 | C11 | C4 | C5 | 70.5° | 90.0° |
| S1 | C11 | C4 | H11 | 120.0° | 120.0° |
| S1 | C11 | C4 | H11A | 120.0° | 120.0° |
| S1 | C11 | H11 | H11A | 119.0° | 120.0° |
| S1 | C12 | N2 | HN2 | 0.0° | 180.0° |
| S1 | C12 | N2 | HN2A | 180.0° | 0.0° |
| C12 | S1 | C11 | C4 | 75.5° | 180.0° |
| C12 | S1 | C11 | H11 | 44.5° | 60.0° |
| C12 | S1 | C11 | H11A | 164.4° | 60.0° |
| CL1 | C6 | C5 | C4 | 179.9° | 180.0° |
| CL1 | C6 | C5 | H5 | 0.1° | 0.4° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C2 | C3 | C4 | C11 | 178.9° | 180.0° |
| H2 | C2 | C3 | C4 | 179.7° | 179.9° |
| H2 | C2 | C3 | H3 | 0.3° | 0.0° |
| C12 | N2 | HN2 | HN2A | 180.0° | 180.0° |
| C3 | C4 | C5 | C11 | 179.3° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.4° |
| C3 | C4 | C5 | H5 | 179.7° | 180.0° |
| C3 | C4 | C11 | H11 | 9.8° | 30.0° |
| C3 | C4 | C11 | H11A | 129.8° | 150.0° |
| H3 | C3 | C4 | C5 | 179.6° | 180.0° |
| H3 | C3 | C4 | C11 | 1.1° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.6° |
| C5 | C4 | C11 | H11 | 169.5° | 150.0° |
| C5 | C4 | C11 | H11A | 49.5° | 30.0° |
| C11 | C4 | C5 | C6 | 178.9° | 179.7° |
| C11 | C4 | C5 | H5 | 1.1° | 0.1° |
| C4 | C11 | H11 | H11A | 119.1° | 120.0° |
| C8 | C7 | H7 | H7A | 120.0° | 120.0° |
| C7 | C8 | C9 | H8 | 120.0° | 120.0° |
| C7 | C8 | C9 | H8A | 120.0° | 120.1° |
| C7 | C8 | H8 | H8A | 119.3° | 120.0° |
| C7 | C8 | C9 | C10 | 159.9° | 180.0° |
| C7 | C8 | C9 | H9 | 39.9° | 60.0° |
| C7 | C8 | C9 | H9A | 80.1° | 60.0° |
| H7 | C7 | C8 | C9 | 28.3° | 60.0° |
| H7 | C7 | C8 | H8 | 148.3° | 180.0° |
| H7 | C7 | C8 | H8A | 91.7° | 60.0° |
| H7A | C7 | C8 | C9 | 91.7° | 60.0° |
| H7A | C7 | C8 | H8 | 28.3° | 60.0° |
| H7A | C7 | C8 | H8A | 148.3° | 180.0° |
| C9 | C8 | H8 | H8A | 119.3° | 119.9° |
| C8 | C9 | C10 | H9 | 120.0° | 120.1° |
| C8 | C9 | C10 | H9A | 120.0° | 120.0° |
| C8 | C9 | H9 | H9A | 118.8° | 119.9° |
| C8 | C9 | C10 | H10 | 180.0° | 60.0° |
| C8 | C9 | C10 | H10A | 60.0° | 60.0° |
| C8 | C9 | C10 | H10B | 60.0° | 180.0° |
| H8 | C8 | C9 | C10 | 80.1° | 60.0° |
| H8 | C8 | C9 | H9 | 159.9° | 180.0° |
| H8 | C8 | C9 | H9A | 39.9° | 60.0° |
| H8A | C8 | C9 | C10 | 39.9° | 60.0° |
| H8A | C8 | C9 | H9 | 80.1° | 60.1° |
| H8A | C8 | C9 | H9A | 159.9° | 180.0° |
| C10 | C9 | H9 | H9A | 118.8° | 120.0° |
| C9 | C10 | H10 | H10A | 120.0° | 120.0° |
| C9 | C10 | H10 | H10B | 120.0° | 120.0° |
| C9 | C10 | H10A | H10B | 120.0° | 120.0° |
| H9 | C9 | C10 | H10 | 60.0° | 179.9° |
| H9 | C9 | C10 | H10A | 180.0° | 60.1° |
| H9 | C9 | C10 | H10B | 60.0° | 59.9° |
| H9A | C9 | C10 | H10 | 60.0° | 60.0° |
| H9A | C9 | C10 | H10A | 60.0° | 180.0° |
| H9A | C9 | C10 | H10B | 180.0° | 60.0° |
| H10 | C10 | H10A | H10B | 120.0° | 120.0° |
