X2G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1D | S1A | doub | 1.42Å | 1.44Å | |
| S1A | O07 | sing | 1.52Å | 1.66Å | |
| S1A | O1C | doub | 1.42Å | 1.44Å | |
| O07 | C01 | sing | 1.36Å | 1.40Å | |
| C01 | C02 | doub | 1.39Å | 1.38Å | Aromatic |
| C01 | C00 | sing | 1.39Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| C00 | C05 | doub | 1.39Å | 1.39Å | Aromatic |
| C03 | C04 | doub | 1.39Å | 1.38Å | Aromatic |
| O0Q | C0K | doub | 1.22Å | 1.18Å | |
| C05 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
| C05 | O0B | sing | 1.36Å | 1.40Å | |
| C0D | O0B | sing | 1.43Å | 1.40Å | |
| C0D | C0E | sing | 1.53Å | 1.53Å | |
| C04 | O0A | sing | 1.36Å | 1.40Å | |
| C0K | N0M | sing | 1.35Å | 1.42Å | |
| C0K | N0H | sing | 1.34Å | 1.45Å | |
| C0E | N0H | sing | 1.46Å | 1.45Å | |
| N0M | C0N | sing | 1.35Å | 1.42Å | |
| N0H | C0P | sing | 1.37Å | 1.49Å | |
| O0A | C0C | sing | 1.36Å | 1.40Å | |
| C0V | C0C | doub | 1.39Å | 1.39Å | Aromatic |
| C0V | C0W | sing | 1.39Å | 1.39Å | Aromatic |
| C0N | O0S | doub | 1.22Å | 1.19Å | |
| C0N | C0O | sing | 1.42Å | 1.53Å | |
| C0C | C0Z | sing | 1.38Å | 1.40Å | Aromatic |
| C0P | C0O | doub | 1.35Å | 1.35Å | |
| F11 | C0W | sing | 1.35Å | 1.35Å | |
| C0W | C0X | doub | 1.38Å | 1.38Å | Aromatic |
| C0Z | C0Y | doub | 1.40Å | 1.39Å | Aromatic |
| C0X | C0Y | sing | 1.40Å | 1.38Å | Aromatic |
| C0Y | C13 | sing | 1.47Å | 1.53Å | |
| C13 | C15 | doub | 1.35Å | 1.32Å | |
| C15 | C17 | sing | 1.43Å | 1.53Å | |
| C17 | N19 | trip | 1.14Å | 1.13Å | |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H18 | sing | 1.08Å | 1.08Å | |
| C00 | H06 | sing | 1.08Å | 1.08Å | |
| C02 | H08 | sing | 1.08Å | 1.08Å | |
| C03 | H09 | sing | 1.08Å | 1.08Å | |
| C0D | H0G | sing | 1.09Å | 1.10Å | |
| C0D | H0F | sing | 1.09Å | 1.10Å | |
| C0E | H0J | sing | 1.09Å | 1.10Å | |
| C0E | H0I | sing | 1.09Å | 1.10Å | |
| C0O | H0T | sing | 1.08Å | 1.08Å | |
| C0P | H0U | sing | 1.08Å | 1.08Å | |
| C0V | H10 | sing | 1.08Å | 1.08Å | |
| C0X | H12 | sing | 1.08Å | 1.08Å | |
| C0Z | H14 | sing | 1.08Å | 1.08Å | |
| N0M | H0R | sing | 0.97Å | 1.00Å | |
| S1A | F | sing | 1.61Å | 1.65Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1D | S1A | O07 | 106.9° | 106.4° |
| O1D | S1A | O1C | 117.3° | 123.2° |
| O1D | S1A | F | 107.6° | 106.4° |
| O07 | S1A | O1C | 106.4° | 106.4° |
| S1A | O07 | C01 | 127.4° | 114.1° |
| O07 | S1A | F | 110.1° | 107.2° |
| O1C | S1A | F | 108.4° | 106.4° |
| O07 | C01 | C02 | 120.3° | 120.0° |
| O07 | C01 | C00 | 121.0° | 120.0° |
| C02 | C01 | C00 | 118.7° | 120.0° |
| C01 | C02 | C03 | 120.4° | 120.1° |
| C01 | C02 | H08 | 119.8° | 119.9° |
| C01 | C00 | C05 | 121.7° | 120.0° |
| C01 | C00 | H06 | 119.2° | 120.0° |
| C02 | C03 | C04 | 120.7° | 120.1° |
| C03 | C02 | H08 | 119.8° | 120.0° |
| C02 | C03 | H09 | 119.6° | 120.0° |
| C00 | C05 | C04 | 118.5° | 119.9° |
| C00 | C05 | O0B | 121.0° | 120.0° |
| C05 | C00 | H06 | 119.2° | 120.0° |
| C03 | C04 | C05 | 120.0° | 119.9° |
| C03 | C04 | O0A | 120.0° | 120.1° |
| C04 | C03 | H09 | 119.7° | 119.9° |
| O0Q | C0K | N0M | 119.9° | 119.5° |
| O0Q | C0K | N0H | 120.0° | 119.6° |
| C04 | C05 | O0B | 120.5° | 120.0° |
| C05 | C04 | O0A | 120.0° | 120.0° |
| C05 | O0B | C0D | 118.8° | 117.0° |
| O0B | C0D | C0E | 109.6° | 109.5° |
| O0B | C0D | H0G | 109.4° | 109.5° |
| O0B | C0D | H0F | 109.4° | 109.5° |
| C0D | C0E | N0H | 112.1° | 109.5° |
| C0E | C0D | H0G | 109.4° | 109.4° |
| C0E | C0D | H0F | 109.5° | 109.4° |
| C0D | C0E | H0J | 108.8° | 109.5° |
| C0D | C0E | H0I | 108.8° | 109.5° |
| C04 | O0A | C0C | 119.1° | 118.0° |
| N0M | C0K | N0H | 120.1° | 120.9° |
| C0K | N0M | C0N | 119.9° | 120.3° |
| C0K | N0M | H0R | 120.0° | 119.9° |
| C0K | N0H | C0E | 119.9° | 119.7° |
| C0K | N0H | C0P | 120.0° | 120.6° |
| C0E | N0H | C0P | 120.1° | 119.7° |
| N0H | C0E | H0J | 108.8° | 109.4° |
| N0H | C0E | H0I | 108.8° | 109.5° |
| N0M | C0N | O0S | 120.0° | 120.3° |
| N0M | C0N | C0O | 119.9° | 119.4° |
| C0N | N0M | H0R | 120.0° | 119.9° |
| N0H | C0P | C0O | 120.0° | 119.7° |
| N0H | C0P | H0U | 120.0° | 120.2° |
| O0A | C0C | C0V | 119.1° | 119.9° |
| O0A | C0C | C0Z | 121.8° | 120.0° |
| C0C | C0V | C0W | 120.5° | 120.3° |
| C0V | C0C | C0Z | 119.1° | 120.1° |
| C0C | C0V | H10 | 119.8° | 119.8° |
| C0V | C0W | F11 | 120.2° | 119.9° |
| C0V | C0W | C0X | 120.0° | 120.2° |
| C0W | C0V | H10 | 119.8° | 119.9° |
| O0S | C0N | C0O | 120.1° | 120.3° |
| C0N | C0O | C0P | 120.0° | 119.1° |
| C0N | C0O | H0T | 120.0° | 120.4° |
| C0C | C0Z | C0Y | 120.1° | 119.8° |
| C0C | C0Z | H14 | 119.9° | 120.1° |
| C0P | C0O | H0T | 120.0° | 120.5° |
| C0O | C0P | H0U | 120.0° | 120.1° |
| F11 | C0W | C0X | 119.8° | 119.9° |
| C0W | C0X | C0Y | 120.4° | 119.9° |
| C0W | C0X | H12 | 119.8° | 120.1° |
| C0Z | C0Y | C0X | 119.9° | 119.7° |
| C0Z | C0Y | C13 | 122.2° | 120.1° |
| C0Y | C0Z | H14 | 120.0° | 120.1° |
| C0X | C0Y | C13 | 117.9° | 120.1° |
| C0Y | C0X | H12 | 119.8° | 120.0° |
| C0Y | C13 | C15 | 122.3° | 120.0° |
| C0Y | C13 | H16 | 118.8° | 120.0° |
| C13 | C15 | C17 | 118.7° | 120.0° |
| C15 | C13 | H16 | 118.9° | 120.0° |
| C13 | C15 | H18 | 120.6° | 120.0° |
| C15 | C17 | N19 | 179.9° | 180.0° |
| C17 | C15 | H18 | 120.7° | 120.0° |
| H0G | C0D | H0F | 109.5° | 109.5° |
| H0J | C0E | H0I | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1D | S1A | O07 | O1C | 126.1° | 133.0° |
| O1D | S1A | O07 | F | 116.6° | 113.5° |
| O1D | S1A | O1C | F | 122.1° | 122.9° |
| O1D | S1A | O07 | C01 | 179.9° | 165.0° |
| O07 | S1A | O1C | F | 118.4° | 114.1° |
| S1A | O07 | C01 | C02 | 112.4° | 90.0° |
| S1A | O07 | C01 | C00 | 67.8° | 89.9° |
| O1C | S1A | O07 | C01 | 53.8° | 32.0° |
| O07 | C01 | C02 | C00 | 179.8° | 179.8° |
| O07 | C01 | C02 | C03 | 180.0° | 180.0° |
| O07 | C01 | C00 | C05 | 180.0° | 179.9° |
| O07 | C01 | C00 | H06 | 0.0° | 0.4° |
| O07 | C01 | C02 | H08 | 0.0° | 0.1° |
| C01 | O07 | S1A | F | 63.5° | 81.5° |
| C01 | C02 | C03 | H08 | 180.0° | 179.9° |
| C02 | C01 | C00 | C05 | 0.2° | 0.1° |
| C01 | C02 | C03 | C04 | 0.5° | 0.1° |
| C02 | C01 | C00 | H06 | 179.8° | 179.8° |
| C01 | C02 | C03 | H09 | 179.5° | 180.0° |
| C00 | C01 | C02 | C03 | 0.2° | 0.1° |
| C01 | C00 | C05 | H06 | 180.0° | 179.7° |
| C01 | C00 | C05 | C04 | 0.4° | 0.1° |
| C01 | C00 | C05 | O0B | 180.0° | 179.6° |
| C00 | C01 | C02 | H08 | 179.8° | 180.0° |
| C02 | C03 | C04 | H09 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.7° | 0.1° |
| C02 | C03 | C04 | O0A | 179.5° | 180.0° |
| C00 | C05 | C04 | C03 | 0.6° | 0.0° |
| C00 | C05 | C04 | O0B | 179.6° | 179.7° |
| C00 | C05 | O0B | C0D | 18.1° | 0.0° |
| C00 | C05 | C04 | O0A | 179.4° | 180.0° |
| C03 | C04 | C05 | O0A | 178.8° | 179.9° |
| C03 | C04 | C05 | O0B | 179.7° | 179.7° |
| C03 | C04 | O0A | C0C | 84.0° | 0.3° |
| C04 | C03 | C02 | H08 | 179.6° | 180.0° |
| O0Q | C0K | N0M | N0H | 179.9° | 179.8° |
| O0Q | C0K | N0H | C0E | 0.1° | 0.2° |
| O0Q | C0K | N0M | C0N | 180.0° | 179.7° |
| O0Q | C0K | N0H | C0P | 180.0° | 179.8° |
| O0Q | C0K | N0M | H0R | 0.0° | 0.2° |
| C04 | C05 | O0B | C0D | 161.5° | 179.7° |
| C05 | C04 | O0A | C0C | 94.8° | 179.6° |
| C04 | C05 | C00 | H06 | 179.6° | 179.7° |
| C05 | C04 | C03 | H09 | 179.3° | 180.0° |
| C05 | O0B | C0D | C0E | 173.0° | 180.0° |
| O0B | C05 | C04 | O0A | 0.9° | 0.3° |
| O0B | C05 | C00 | H06 | 0.0° | 0.0° |
| C05 | O0B | C0D | H0G | 67.0° | 60.0° |
| C05 | O0B | C0D | H0F | 52.9° | 60.1° |
| O0B | C0D | C0E | H0G | 120.0° | 120.0° |
| O0B | C0D | C0E | H0F | 120.0° | 120.0° |
| O0B | C0D | C0E | N0H | 60.5° | 65.0° |
| O0B | C0D | H0G | H0F | 119.9° | 120.1° |
| O0B | C0D | C0E | H0J | 59.9° | 175.0° |
| O0B | C0D | C0E | H0I | 179.1° | 55.0° |
| C0D | C0E | N0H | C0K | 84.7° | 90.0° |
| C0D | C0E | N0H | H0J | 120.4° | 120.0° |
| C0D | C0E | N0H | H0I | 120.4° | 120.0° |
| C0D | C0E | N0H | C0P | 95.4° | 90.0° |
| C0E | C0D | H0G | H0F | 120.0° | 119.9° |
| C0D | C0E | H0J | H0I | 118.8° | 120.0° |
| C04 | O0A | C0C | C0V | 13.3° | 90.0° |
| C04 | O0A | C0C | C0Z | 166.4° | 90.3° |
| O0A | C04 | C03 | H09 | 0.5° | 0.1° |
| N0M | C0K | N0H | C0E | 179.9° | 180.0° |
| C0K | N0M | C0N | H0R | 180.0° | 179.9° |
| N0M | C0K | N0H | C0P | 0.1° | 0.0° |
| C0K | N0M | C0N | O0S | 180.0° | 180.0° |
| C0K | N0M | C0N | C0O | 0.0° | 0.1° |
| C0K | N0H | C0E | C0P | 179.9° | 180.0° |
| N0H | C0K | N0M | C0N | 0.0° | 0.1° |
| C0K | N0H | C0P | C0O | 0.1° | 0.0° |
| C0K | N0H | C0E | H0J | 154.9° | 30.0° |
| C0K | N0H | C0E | H0I | 35.7° | 150.0° |
| C0K | N0H | C0P | H0U | 179.9° | 180.0° |
| N0H | C0K | N0M | H0R | 180.0° | 180.0° |
| C0E | N0H | C0P | C0O | 179.9° | 180.0° |
| N0H | C0E | C0D | H0G | 179.5° | 175.0° |
| N0H | C0E | C0D | H0F | 59.5° | 55.0° |
| N0H | C0E | H0J | H0I | 118.8° | 120.0° |
| C0E | N0H | C0P | H0U | 0.1° | 0.0° |
| N0M | C0N | O0S | C0O | 180.0° | 179.9° |
| N0M | C0N | C0O | C0P | 0.0° | 0.1° |
| N0M | C0N | C0O | H0T | 180.0° | 179.9° |
| N0H | C0P | C0O | C0N | 0.0° | 0.0° |
| N0H | C0P | C0O | H0U | 180.0° | 180.0° |
| C0P | N0H | C0E | H0J | 25.0° | 149.9° |
| C0P | N0H | C0E | H0I | 144.2° | 30.0° |
| N0H | C0P | C0O | H0T | 180.0° | 180.0° |
| O0A | C0C | C0V | C0Z | 179.7° | 179.7° |
| O0A | C0C | C0V | C0W | 179.9° | 179.7° |
| O0A | C0C | C0Z | C0Y | 179.9° | 179.7° |
| O0A | C0C | C0V | H10 | 0.1° | 0.3° |
| O0A | C0C | C0Z | H14 | 0.1° | 0.3° |
| C0C | C0V | C0W | H10 | 180.0° | 180.0° |
| C0C | C0V | C0W | F11 | 180.0° | 180.0° |
| C0C | C0V | C0W | C0X | 0.0° | 0.1° |
| C0V | C0C | C0Z | C0Y | 0.2° | 0.0° |
| C0V | C0C | C0Z | H14 | 179.8° | 180.0° |
| C0W | C0V | C0C | C0Z | 0.1° | 0.0° |
| C0V | C0W | F11 | C0X | 179.9° | 179.9° |
| C0V | C0W | C0X | C0Y | 0.1° | 0.1° |
| C0V | C0W | C0X | H12 | 179.9° | 179.9° |
| O0S | C0N | C0O | C0P | 180.0° | 180.0° |
| O0S | C0N | C0O | H0T | 0.0° | 0.0° |
| O0S | C0N | N0M | H0R | 0.0° | 0.1° |
| C0N | C0O | C0P | H0T | 180.0° | 180.0° |
| C0N | C0O | C0P | H0U | 180.0° | 180.0° |
| C0O | C0N | N0M | H0R | 180.0° | 180.0° |
| C0C | C0Z | C0Y | H14 | 180.0° | 179.9° |
| C0C | C0Z | C0Y | C0X | 0.1° | 0.0° |
| C0C | C0Z | C0Y | C13 | 179.9° | 180.0° |
| C0Z | C0C | C0V | H10 | 179.9° | 180.0° |
| F11 | C0W | C0X | C0Y | 180.0° | 180.0° |
| F11 | C0W | C0V | H10 | 0.0° | 0.0° |
| F11 | C0W | C0X | H12 | 0.1° | 0.0° |
| C0W | C0X | C0Y | C0Z | 0.1° | 0.0° |
| C0W | C0X | C0Y | H12 | 180.0° | 180.0° |
| C0W | C0X | C0Y | C13 | 179.8° | 179.9° |
| C0X | C0W | C0V | H10 | 180.0° | 179.9° |
| C0Z | C0Y | C0X | C13 | 179.9° | 180.0° |
| C0Z | C0Y | C13 | C15 | 29.3° | 179.9° |
| C0Z | C0Y | C13 | H16 | 150.7° | 0.3° |
| C0Z | C0Y | C0X | H12 | 179.9° | 180.0° |
| C0X | C0Y | C13 | C15 | 150.8° | 0.0° |
| C0X | C0Y | C13 | H16 | 29.2° | 179.7° |
| C0X | C0Y | C0Z | H14 | 179.9° | 180.0° |
| C0Y | C13 | C15 | H16 | 180.0° | 179.8° |
| C0Y | C13 | C15 | C17 | 179.6° | 179.7° |
| C0Y | C13 | C15 | H18 | 0.3° | 0.2° |
| C13 | C0Y | C0X | H12 | 0.2° | 0.0° |
| C13 | C0Y | C0Z | H14 | 0.1° | 0.1° |
| C13 | C15 | C17 | H18 | 180.0° | 179.9° |
| C13 | C15 | C17 | N19 | 78.8° | 21.8° |
| C17 | C15 | C13 | H16 | 0.4° | 0.1° |
| N19 | C17 | C15 | H18 | 101.2° | 158.3° |
| H16 | C13 | C15 | H18 | 179.6° | 180.0° |
| H08 | C02 | C03 | H09 | 0.5° | 0.1° |
| H0G | C0D | C0E | H0J | 60.1° | 55.0° |
| H0G | C0D | C0E | H0I | 59.1° | 65.0° |
| H0F | C0D | C0E | H0J | 179.9° | 65.0° |
| H0F | C0D | C0E | H0I | 60.9° | 175.0° |
| H0T | C0O | C0P | H0U | 0.0° | 0.0° |
