2G1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F21 | C19 | sing | 1.40Å | 1.34Å | |
| O15 | S13 | doub | 1.42Å | 1.44Å | |
| F22 | C19 | sing | 1.40Å | 1.34Å | |
| C19 | F20 | sing | 1.40Å | 1.34Å | |
| C19 | C18 | sing | 1.53Å | 1.48Å | |
| C09 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| S13 | O14 | doub | 1.42Å | 1.43Å | |
| S13 | N16 | sing | 1.66Å | 1.68Å | |
| S13 | C10 | sing | 1.76Å | 1.78Å | |
| C18 | C17 | sing | 1.53Å | 1.54Å | |
| C08 | C07 | sing | 1.39Å | 1.41Å | Aromatic |
| N16 | C17 | sing | 1.46Å | 1.42Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C01 | C02 | sing | 1.51Å | 1.50Å | |
| N03 | C02 | doub | 1.29Å | 1.36Å | Aromatic |
| N03 | C04 | sing | 1.33Å | 1.35Å | Aromatic |
| C07 | C04 | sing | 1.48Å | 1.42Å | |
| C07 | C12 | doub | 1.39Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.44Å | Aromatic |
| C02 | S06 | sing | 1.71Å | 1.69Å | Aromatic |
| C04 | C05 | doub | 1.35Å | 1.39Å | Aromatic |
| C05 | S06 | sing | 1.76Å | 1.73Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C05 | H4 | sing | 1.08Å | 1.08Å | |
| C08 | H5 | sing | 1.08Å | 1.08Å | |
| C09 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| N16 | H9 | sing | 0.97Å | 1.00Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F21 | C19 | F22 | 113.2° | 109.5° |
| F21 | C19 | F20 | 110.3° | 109.4° |
| F21 | C19 | C18 | 106.8° | 109.5° |
| O15 | S13 | O14 | 102.3° | 123.1° |
| O15 | S13 | N16 | 115.6° | 106.4° |
| O15 | S13 | C10 | 107.3° | 106.4° |
| F22 | C19 | F20 | 109.6° | 109.4° |
| F22 | C19 | C18 | 112.1° | 109.5° |
| F20 | C19 | C18 | 104.5° | 109.5° |
| C19 | C18 | C17 | 113.0° | 109.5° |
| C19 | C18 | H12 | 108.6° | 109.5° |
| C19 | C18 | H13 | 108.6° | 109.5° |
| C08 | C09 | C10 | 120.1° | 120.1° |
| C09 | C08 | C07 | 121.6° | 119.9° |
| C09 | C08 | H5 | 119.2° | 120.1° |
| C08 | C09 | H6 | 119.9° | 119.9° |
| C09 | C10 | S13 | 119.7° | 119.9° |
| C09 | C10 | C11 | 119.5° | 120.3° |
| C10 | C09 | H6 | 120.0° | 119.9° |
| O14 | S13 | N16 | 116.6° | 106.4° |
| O14 | S13 | C10 | 107.4° | 106.4° |
| N16 | S13 | C10 | 107.1° | 107.2° |
| S13 | N16 | C17 | 116.9° | 120.0° |
| S13 | N16 | H9 | 107.6° | 119.9° |
| S13 | C10 | C11 | 120.8° | 119.9° |
| C18 | C17 | N16 | 117.7° | 109.5° |
| C18 | C17 | H10 | 107.4° | 109.5° |
| C18 | C17 | H11 | 107.4° | 109.5° |
| C17 | C18 | H12 | 108.6° | 109.5° |
| C17 | C18 | H13 | 108.6° | 109.5° |
| C08 | C07 | C04 | 118.8° | 120.1° |
| C08 | C07 | C12 | 118.8° | 119.8° |
| C07 | C08 | H5 | 119.2° | 120.1° |
| C17 | N16 | H9 | 107.6° | 120.1° |
| N16 | C17 | H10 | 107.4° | 109.4° |
| N16 | C17 | H11 | 107.4° | 109.5° |
| C10 | C11 | C12 | 120.7° | 120.1° |
| C10 | C11 | H7 | 119.7° | 119.9° |
| C01 | C02 | N03 | 129.6° | 124.7° |
| C01 | C02 | S06 | 125.1° | 124.8° |
| C02 | C01 | H1 | 109.5° | 109.4° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | N03 | C04 | 118.6° | 117.1° |
| N03 | C02 | S06 | 105.3° | 110.5° |
| N03 | C04 | C07 | 122.3° | 123.0° |
| N03 | C04 | C05 | 113.8° | 114.1° |
| C04 | C07 | C12 | 122.2° | 120.1° |
| C07 | C04 | C05 | 123.7° | 123.0° |
| C07 | C12 | C11 | 119.3° | 119.8° |
| C07 | C12 | H8 | 120.3° | 120.1° |
| C12 | C11 | H7 | 119.7° | 119.9° |
| C11 | C12 | H8 | 120.3° | 120.1° |
| C02 | S06 | C05 | 96.9° | 90.4° |
| C04 | C05 | S06 | 105.3° | 107.9° |
| C04 | C05 | H4 | 127.3° | 126.1° |
| S06 | C05 | H4 | 127.3° | 126.0° |
| H1 | C01 | H2 | 109.5° | 109.4° |
| H1 | C01 | H3 | 109.5° | 109.4° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H10 | C17 | H11 | 109.4° | 109.5° |
| H12 | C18 | H13 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F21 | C19 | F22 | F20 | 123.6° | 120.0° |
| F21 | C19 | F22 | C18 | 120.9° | 120.0° |
| F21 | C19 | F20 | C18 | 114.5° | 120.0° |
| F21 | C19 | C18 | C17 | 86.2° | 180.0° |
| F21 | C19 | C18 | H12 | 34.3° | 60.0° |
| F21 | C19 | C18 | H13 | 153.3° | 60.1° |
| O15 | S13 | C10 | C09 | 16.9° | 23.5° |
| O15 | S13 | O14 | N16 | 127.1° | 123.0° |
| O15 | S13 | O14 | C10 | 112.8° | 123.0° |
| O15 | S13 | N16 | C10 | 119.5° | 113.6° |
| O15 | S13 | N16 | C17 | 108.3° | 178.6° |
| O15 | S13 | C10 | C11 | 164.6° | 156.4° |
| O15 | S13 | N16 | H9 | 12.8° | 1.4° |
| F22 | C19 | F20 | C18 | 120.3° | 120.0° |
| F22 | C19 | C18 | C17 | 149.3° | 60.0° |
| F22 | C19 | C18 | H12 | 90.1° | 180.0° |
| F22 | C19 | C18 | H13 | 28.8° | 60.0° |
| F20 | C19 | C18 | C17 | 30.7° | 60.0° |
| F20 | C19 | C18 | H12 | 151.2° | 60.0° |
| F20 | C19 | C18 | H13 | 89.8° | 180.0° |
| C19 | C18 | C17 | H12 | 120.5° | 120.0° |
| C19 | C18 | C17 | H13 | 120.5° | 120.0° |
| C19 | C18 | C17 | N16 | 63.6° | 180.0° |
| C19 | C18 | C17 | H10 | 175.2° | 60.0° |
| C19 | C18 | C17 | H11 | 57.6° | 60.0° |
| C19 | C18 | H12 | H13 | 118.4° | 120.0° |
| C08 | C09 | C10 | H6 | 180.0° | 180.0° |
| C08 | C09 | C10 | S13 | 178.7° | 180.0° |
| C09 | C08 | C07 | H5 | 180.0° | 180.0° |
| C08 | C09 | C10 | C11 | 2.8° | 0.1° |
| C09 | C08 | C07 | C04 | 175.6° | 180.0° |
| C09 | C08 | C07 | C12 | 0.8° | 0.2° |
| C09 | C10 | S13 | O14 | 92.3° | 156.4° |
| C09 | C10 | S13 | N16 | 141.7° | 90.1° |
| C09 | C10 | S13 | C11 | 178.5° | 179.9° |
| C10 | C09 | C08 | C07 | 2.0° | 0.0° |
| C09 | C10 | C11 | C12 | 0.8° | 0.4° |
| C10 | C09 | C08 | H5 | 178.0° | 179.9° |
| C09 | C10 | C11 | H7 | 179.2° | 180.0° |
| O14 | S13 | N16 | C10 | 120.2° | 113.5° |
| O14 | S13 | N16 | C17 | 12.0° | 48.5° |
| O14 | S13 | C10 | C11 | 86.2° | 23.5° |
| O14 | S13 | N16 | H9 | 133.0° | 131.5° |
| S13 | N16 | C17 | C18 | 71.9° | 165.0° |
| S13 | N16 | C17 | H9 | 121.0° | 180.0° |
| N16 | S13 | C10 | C11 | 39.8° | 90.0° |
| S13 | N16 | C17 | H10 | 49.3° | 75.0° |
| S13 | N16 | C17 | H11 | 167.0° | 45.0° |
| C10 | S13 | N16 | C17 | 132.2° | 65.0° |
| S13 | C10 | C11 | C12 | 179.3° | 179.7° |
| S13 | C10 | C09 | H6 | 1.3° | 0.0° |
| S13 | C10 | C11 | H7 | 0.6° | 0.1° |
| C10 | S13 | N16 | H9 | 106.7° | 115.0° |
| C18 | C17 | N16 | H10 | 121.2° | 120.0° |
| C18 | C17 | N16 | H11 | 121.2° | 120.0° |
| C18 | C17 | N16 | H9 | 49.2° | 15.0° |
| C18 | C17 | H10 | H11 | 116.3° | 120.0° |
| C17 | C18 | H12 | H13 | 118.4° | 120.0° |
| C08 | C07 | C04 | N03 | 12.3° | 179.7° |
| C08 | C07 | C04 | C12 | 174.6° | 179.7° |
| C08 | C07 | C12 | C11 | 2.7° | 0.5° |
| C08 | C07 | C04 | C05 | 161.0° | 0.3° |
| C07 | C08 | C09 | H6 | 178.0° | 180.0° |
| C08 | C07 | C12 | H8 | 177.3° | 179.8° |
| N16 | C17 | H10 | H11 | 116.3° | 120.0° |
| N16 | C17 | C18 | H12 | 57.0° | 60.0° |
| N16 | C17 | C18 | H13 | 175.9° | 60.0° |
| C10 | C11 | C12 | C07 | 1.9° | 0.6° |
| C10 | C11 | C12 | H7 | 180.0° | 179.7° |
| C11 | C10 | C09 | H6 | 177.2° | 179.9° |
| C10 | C11 | C12 | H8 | 178.1° | 179.7° |
| C01 | C02 | N03 | S06 | 179.3° | 179.7° |
| C01 | C02 | N03 | C04 | 177.3° | 180.0° |
| C01 | C02 | S06 | C05 | 179.3° | 180.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.1° |
| C02 | N03 | C04 | C07 | 178.1° | 180.0° |
| C02 | N03 | C04 | C05 | 4.3° | 0.0° |
| N03 | C02 | S06 | C05 | 1.4° | 0.3° |
| N03 | C02 | C01 | H1 | 0.0° | 179.7° |
| N03 | C02 | C01 | H2 | 120.0° | 59.7° |
| N03 | C02 | C01 | H3 | 120.0° | 60.4° |
| N03 | C04 | C07 | C05 | 173.3° | 180.0° |
| N03 | C04 | C07 | C12 | 173.1° | 0.0° |
| C04 | N03 | C02 | S06 | 3.4° | 0.3° |
| N03 | C04 | C05 | S06 | 2.7° | 0.2° |
| N03 | C04 | C05 | H4 | 177.3° | 180.0° |
| C04 | C07 | C12 | C11 | 177.3° | 179.7° |
| C07 | C04 | C05 | S06 | 176.5° | 179.8° |
| C07 | C04 | C05 | H4 | 3.5° | 0.1° |
| C04 | C07 | C08 | H5 | 4.4° | 0.0° |
| C04 | C07 | C12 | H8 | 2.7° | 0.0° |
| C07 | C12 | C11 | H8 | 180.0° | 179.7° |
| C12 | C07 | C04 | C05 | 13.6° | 180.0° |
| C12 | C07 | C08 | H5 | 179.3° | 179.7° |
| C07 | C12 | C11 | H7 | 178.1° | 179.7° |
| C02 | S06 | C05 | C04 | 0.7° | 0.3° |
| S06 | C02 | C01 | H1 | 179.2° | 0.0° |
| S06 | C02 | C01 | H2 | 59.2° | 119.9° |
| S06 | C02 | C01 | H3 | 60.8° | 120.0° |
| C02 | S06 | C05 | H4 | 179.3° | 179.9° |
| C04 | C05 | S06 | H4 | 180.0° | 179.8° |
| H1 | C01 | H2 | H3 | 120.0° | 119.9° |
| H5 | C08 | C09 | H6 | 2.1° | 0.0° |
| H7 | C11 | C12 | H8 | 1.9° | 0.1° |
| H9 | N16 | C17 | H10 | 170.4° | 105.0° |
| H9 | N16 | C17 | H11 | 72.0° | 135.0° |
| H10 | C17 | C18 | H12 | 64.2° | 180.0° |
| H10 | C17 | C18 | H13 | 54.7° | 59.9° |
| H11 | C17 | C18 | H12 | 178.1° | 60.0° |
| H11 | C17 | C18 | H13 | 62.9° | 179.9° |
