X2J
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1D | S1A | doub | 1.42Å | 1.49Å | |
S1A | O07 | sing | 1.52Å | 1.75Å | |
S1A | O1C | doub | 1.42Å | 1.48Å | |
O07 | C01 | sing | 1.36Å | 1.46Å | |
C01 | C02 | doub | 1.39Å | 1.40Å | Aromatic |
C01 | C00 | sing | 1.39Å | 1.40Å | Aromatic |
C02 | C03 | sing | 1.38Å | 1.40Å | Aromatic |
C00 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
C03 | C04 | doub | 1.38Å | 1.40Å | Aromatic |
O0Q | C0K | doub | 1.22Å | 1.21Å | |
C05 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
C05 | O0B | sing | 1.36Å | 1.38Å | |
C0D | O0B | sing | 1.43Å | 1.39Å | |
C0D | C0E | sing | 1.53Å | 1.50Å | |
C04 | O0A | sing | 1.36Å | 1.42Å | |
C0K | N0M | sing | 1.35Å | 1.41Å | |
C0K | N0H | sing | 1.35Å | 1.46Å | |
C0E | N0H | sing | 1.46Å | 1.45Å | |
N0M | C0N | sing | 1.35Å | 1.42Å | |
O0A | C0C | sing | 1.36Å | 1.41Å | |
N0H | C0P | sing | 1.37Å | 1.50Å | |
C0N | O0S | doub | 1.22Å | 1.20Å | |
C0N | C0O | sing | 1.42Å | 1.52Å | |
C0V | C0C | doub | 1.39Å | 1.36Å | Aromatic |
C0V | C0W | sing | 1.38Å | 1.38Å | Aromatic |
C0C | C0Z | sing | 1.38Å | 1.42Å | Aromatic |
C0P | C0O | doub | 1.35Å | 1.34Å | |
CL11 | C0W | sing | 1.74Å | 1.77Å | |
C0W | C0X | doub | 1.38Å | 1.36Å | Aromatic |
C0Z | C0Y | doub | 1.40Å | 1.39Å | Aromatic |
C0X | C0Y | sing | 1.40Å | 1.37Å | Aromatic |
C0Y | C13 | sing | 1.47Å | 1.52Å | |
C13 | C15 | doub | 1.35Å | 1.29Å | |
C15 | C17 | sing | 1.43Å | 1.52Å | |
C17 | N19 | trip | 1.14Å | 1.14Å | |
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 | |
C13 | H16 | sing | 1.08Å | 1.08Å | |
N0M | H0R | sing | 0.97Å | 1.00Å | |
S1A | F1 | sing | 1.61Å | 1.71Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1D | S1A | O07 | 103.5° | 106.4° |
O1D | S1A | O1C | 113.2° | 123.1° |
O1D | S1A | F1 | 108.1° | 106.4° |
O07 | S1A | O1C | 112.8° | 106.4° |
S1A | O07 | C01 | 123.6° | 114.0° |
O07 | S1A | F1 | 120.0° | 107.2° |
O1C | S1A | F1 | 99.6° | 106.4° |
O07 | C01 | C02 | 123.5° | 120.0° |
O07 | C01 | C00 | 121.0° | 120.0° |
C02 | C01 | C00 | 115.6° | 120.1° |
C01 | C02 | C03 | 123.4° | 120.1° |
C01 | C02 | H08 | 118.3° | 120.0° |
C01 | C00 | C05 | 122.6° | 120.0° |
C01 | C00 | H06 | 118.7° | 120.0° |
C02 | C03 | C04 | 119.2° | 120.0° |
C03 | C02 | H08 | 118.3° | 119.9° |
C02 | C03 | H09 | 120.4° | 120.0° |
C00 | C05 | C04 | 119.9° | 119.9° |
C00 | C05 | O0B | 122.8° | 120.1° |
C05 | C00 | H06 | 118.7° | 120.0° |
C03 | C04 | C05 | 119.4° | 120.0° |
C03 | C04 | O0A | 123.1° | 120.0° |
C04 | C03 | H09 | 120.4° | 120.0° |
O0Q | C0K | N0M | 122.5° | 119.6° |
O0Q | C0K | N0H | 120.2° | 119.5° |
C04 | C05 | O0B | 117.3° | 120.0° |
C05 | C04 | O0A | 117.5° | 120.0° |
C05 | O0B | C0D | 112.8° | 117.0° |
O0B | C0D | C0E | 108.0° | 109.4° |
O0B | C0D | H0G | 109.8° | 109.5° |
O0B | C0D | H0F | 109.8° | 109.4° |
C0D | C0E | N0H | 116.7° | 109.5° |
C0E | C0D | H0G | 109.9° | 109.5° |
C0E | C0D | H0F | 109.9° | 109.5° |
C0D | C0E | H0J | 107.6° | 109.5° |
C0D | C0E | H0I | 107.6° | 109.5° |
C04 | O0A | C0C | 123.6° | 118.0° |
N0M | C0K | N0H | 117.3° | 120.9° |
C0K | N0M | C0N | 120.6° | 120.3° |
C0K | N0M | H0R | 119.7° | 119.9° |
C0K | N0H | C0E | 117.4° | 119.7° |
C0K | N0H | C0P | 122.5° | 120.6° |
C0E | N0H | C0P | 120.0° | 119.7° |
N0H | C0E | H0J | 107.6° | 109.5° |
N0H | C0E | H0I | 107.6° | 109.5° |
N0M | C0N | O0S | 120.0° | 120.3° |
N0M | C0N | C0O | 121.5° | 119.4° |
C0N | N0M | H0R | 119.7° | 119.8° |
O0A | C0C | C0V | 117.7° | 120.0° |
O0A | C0C | C0Z | 126.0° | 120.0° |
N0H | C0P | C0O | 118.9° | 119.7° |
N0H | C0P | H0U | 120.5° | 120.2° |
O0S | C0N | C0O | 118.5° | 120.3° |
C0N | C0O | C0P | 119.1° | 119.1° |
C0N | C0O | H0T | 120.5° | 120.4° |
C0C | C0V | C0W | 121.7° | 120.3° |
C0V | C0C | C0Z | 116.3° | 120.0° |
C0C | C0V | H10 | 119.1° | 119.8° |
C0V | C0W | CL11 | 119.1° | 119.9° |
C0V | C0W | C0X | 121.5° | 120.2° |
C0W | C0V | H10 | 119.1° | 119.9° |
C0C | C0Z | C0Y | 122.1° | 119.8° |
C0C | C0Z | H14 | 118.9° | 120.1° |
C0P | C0O | H0T | 120.4° | 120.5° |
C0O | C0P | H0U | 120.6° | 120.1° |
CL11 | C0W | C0X | 119.4° | 119.9° |
C0W | C0X | C0Y | 119.7° | 119.9° |
C0W | C0X | H12 | 120.2° | 120.1° |
C0Z | C0Y | C0X | 118.7° | 119.7° |
C0Z | C0Y | C13 | 127.9° | 120.1° |
C0Y | C0Z | H14 | 119.0° | 120.1° |
C0X | C0Y | C13 | 113.3° | 120.1° |
C0Y | C0X | H12 | 120.2° | 120.0° |
C0Y | C13 | C15 | 124.6° | 120.0° |
C0Y | C13 | H16 | 117.7° | 120.0° |
C13 | C15 | C17 | 120.5° | 120.0° |
C13 | C15 | H18 | 119.8° | 120.0° |
C15 | C13 | H16 | 117.7° | 120.1° |
C15 | C17 | N19 | 179.5° | 180.0° |
C17 | C15 | H18 | 119.8° | 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 | 122.7° | 132.9° |
O1D | S1A | O07 | F1 | 120.4° | 113.6° |
O1D | S1A | O1C | F1 | 114.5° | 122.9° |
O1D | S1A | O07 | C01 | 173.2° | 32.1° |
O07 | S1A | O1C | F1 | 128.4° | 114.1° |
S1A | O07 | C01 | C02 | 99.2° | 90.0° |
S1A | O07 | C01 | C00 | 80.6° | 89.9° |
O1C | S1A | O07 | C01 | 64.1° | 165.0° |
O07 | C01 | C02 | C00 | 179.8° | 179.9° |
O07 | C01 | C02 | C03 | 179.4° | 180.0° |
O07 | C01 | C00 | C05 | 178.1° | 179.9° |
O07 | C01 | C00 | H06 | 1.9° | 0.4° |
O07 | C01 | C02 | H08 | 0.7° | 0.1° |
C01 | O07 | S1A | F1 | 52.8° | 81.5° |
C01 | C02 | C03 | H08 | 180.0° | 179.9° |
C02 | C01 | C00 | C05 | 1.7° | 0.1° |
C01 | C02 | C03 | C04 | 0.6° | 0.0° |
C02 | C01 | C00 | H06 | 178.3° | 179.8° |
C01 | C02 | C03 | H09 | 179.4° | 179.9° |
C00 | C01 | C02 | C03 | 0.5° | 0.1° |
C01 | C00 | C05 | H06 | 180.0° | 179.7° |
C01 | C00 | C05 | C04 | 1.9° | 0.0° |
C01 | C00 | C05 | O0B | 178.3° | 179.7° |
C00 | C01 | C02 | H08 | 179.5° | 180.0° |
C02 | C03 | C04 | H09 | 180.0° | 180.0° |
C02 | C03 | C04 | C05 | 0.5° | 0.1° |
C02 | C03 | C04 | O0A | 179.7° | 179.9° |
C00 | C05 | C04 | C03 | 0.7° | 0.1° |
C00 | C05 | C04 | O0B | 179.8° | 179.7° |
C00 | C05 | O0B | C0D | 5.3° | 0.1° |
C00 | C05 | C04 | O0A | 179.1° | 179.9° |
C03 | C04 | C05 | O0A | 179.9° | 179.9° |
C03 | C04 | C05 | O0B | 179.5° | 179.7° |
C03 | C04 | O0A | C0C | 84.3° | 0.5° |
C04 | C03 | C02 | H08 | 179.4° | 179.9° |
O0Q | C0K | N0M | N0H | 178.5° | 179.6° |
O0Q | C0K | N0H | C0E | 1.3° | 0.3° |
O0Q | C0K | N0M | C0N | 179.2° | 179.7° |
O0Q | C0K | N0H | C0P | 178.6° | 179.7° |
O0Q | C0K | N0M | H0R | 0.8° | 0.3° |
C04 | C05 | O0B | C0D | 174.5° | 179.7° |
C05 | C04 | O0A | C0C | 95.8° | 179.7° |
C04 | C05 | C00 | H06 | 178.1° | 179.7° |
C05 | C04 | C03 | H09 | 179.5° | 180.0° |
C05 | O0B | C0D | C0E | 173.3° | 180.0° |
O0B | C05 | C04 | O0A | 0.7° | 0.4° |
O0B | C05 | C00 | H06 | 1.7° | 0.0° |
C05 | O0B | C0D | H0G | 66.9° | 60.0° |
C05 | O0B | C0D | H0F | 53.5° | 60.1° |
O0B | C0D | C0E | H0G | 119.8° | 120.1° |
O0B | C0D | C0E | H0F | 119.8° | 119.9° |
O0B | C0D | C0E | N0H | 52.1° | 65.0° |
O0B | C0D | H0G | H0F | 120.7° | 120.0° |
O0B | C0D | C0E | H0J | 68.9° | 175.0° |
O0B | C0D | C0E | H0I | 173.2° | 55.1° |
C0D | C0E | N0H | C0K | 85.6° | 90.0° |
C0D | C0E | N0H | H0J | 121.0° | 120.0° |
C0D | C0E | N0H | H0I | 121.1° | 120.0° |
C0D | C0E | N0H | C0P | 91.8° | 90.0° |
C0E | C0D | H0G | H0F | 120.7° | 120.0° |
C0D | C0E | H0J | H0I | 116.7° | 119.9° |
C04 | O0A | C0C | C0V | 7.0° | 89.9° |
C04 | O0A | C0C | C0Z | 171.2° | 90.3° |
O0A | C04 | C03 | H09 | 0.3° | 0.1° |
N0M | C0K | N0H | C0E | 179.8° | 180.0° |
C0K | N0M | C0N | H0R | 180.0° | 180.0° |
N0M | C0K | N0H | C0P | 2.9° | 0.1° |
C0K | N0M | C0N | O0S | 179.6° | 180.0° |
C0K | N0M | C0N | C0O | 1.0° | 0.0° |
C0K | N0H | C0E | C0P | 177.4° | 179.9° |
N0H | C0K | N0M | C0N | 2.4° | 0.1° |
C0K | N0H | C0P | C0O | 1.8° | 0.0° |
C0K | N0H | C0E | H0J | 153.4° | 30.0° |
C0K | N0H | C0E | H0I | 35.4° | 149.9° |
C0K | N0H | C0P | H0U | 178.2° | 179.9° |
N0H | C0K | N0M | H0R | 177.6° | 179.9° |
C0E | N0H | C0P | C0O | 179.1° | 180.0° |
N0H | C0E | C0D | H0G | 171.8° | 175.0° |
N0H | C0E | C0D | H0F | 67.7° | 55.0° |
N0H | C0E | H0J | H0I | 116.7° | 120.0° |
C0E | N0H | C0P | H0U | 0.9° | 0.0° |
N0M | C0N | O0S | C0O | 179.5° | 180.0° |
N0M | C0N | C0O | C0P | 0.1° | 0.0° |
N0M | C0N | C0O | H0T | 179.8° | 180.0° |
O0A | C0C | C0V | C0Z | 178.4° | 179.8° |
O0A | C0C | C0V | C0W | 179.3° | 179.7° |
O0A | C0C | C0Z | C0Y | 178.6° | 179.7° |
O0A | C0C | C0V | H10 | 0.7° | 0.2° |
O0A | C0C | C0Z | H14 | 1.4° | 0.2° |
N0H | C0P | C0O | C0N | 0.3° | 0.0° |
N0H | C0P | C0O | H0U | 180.0° | 180.0° |
C0P | N0H | C0E | H0J | 29.3° | 150.0° |
C0P | N0H | C0E | H0I | 147.2° | 30.0° |
N0H | C0P | C0O | H0T | 179.7° | 180.0° |
O0S | C0N | C0O | C0P | 179.3° | 180.0° |
O0S | C0N | C0O | H0T | 0.7° | 0.0° |
O0S | C0N | N0M | H0R | 0.4° | 0.0° |
C0N | C0O | C0P | H0T | 180.0° | 180.0° |
C0N | C0O | C0P | H0U | 179.7° | 180.0° |
C0O | C0N | N0M | H0R | 179.0° | 180.0° |
C0C | C0V | C0W | H10 | 180.0° | 180.0° |
C0C | C0V | C0W | CL11 | 179.4° | 180.0° |
C0C | C0V | C0W | C0X | 0.9° | 0.1° |
C0V | C0C | C0Z | C0Y | 0.4° | 0.1° |
C0V | C0C | C0Z | H14 | 179.6° | 180.0° |
C0W | C0V | C0C | C0Z | 0.9° | 0.1° |
C0V | C0W | CL11 | C0X | 179.8° | 179.9° |
C0V | C0W | C0X | C0Y | 0.2° | 0.0° |
C0V | C0W | C0X | H12 | 179.8° | 180.0° |
C0C | C0Z | C0Y | H14 | 180.0° | 179.9° |
C0C | C0Z | C0Y | C0X | 0.2° | 0.0° |
C0C | C0Z | C0Y | C13 | 179.9° | 180.0° |
C0Z | C0C | C0V | H10 | 179.1° | 180.0° |
CL11 | C0W | C0X | C0Y | 180.0° | 180.0° |
CL11 | C0W | C0V | H10 | 0.7° | 0.0° |
CL11 | C0W | C0X | H12 | 0.0° | 0.0° |
C0W | C0X | C0Y | C0Z | 0.3° | 0.0° |
C0W | C0X | C0Y | H12 | 180.0° | 180.0° |
C0W | C0X | C0Y | C13 | 180.0° | 180.0° |
C0X | C0W | C0V | H10 | 179.1° | 180.0° |
C0Z | C0Y | C0X | C13 | 179.7° | 180.0° |
C0Z | C0Y | C13 | C15 | 5.4° | 180.0° |
C0Z | C0Y | C0X | H12 | 179.7° | 180.0° |
C0Z | C0Y | C13 | H16 | 174.5° | 0.0° |
C0X | C0Y | C13 | C15 | 174.9° | 0.0° |
C0X | C0Y | C0Z | H14 | 179.8° | 180.0° |
C0X | C0Y | C13 | H16 | 5.2° | 180.0° |
C0Y | C13 | C15 | H16 | 180.0° | 180.0° |
C0Y | C13 | C15 | C17 | 177.8° | 180.0° |
C0Y | C13 | C15 | H18 | 2.2° | 0.3° |
C13 | C0Y | C0X | H12 | 0.0° | 0.0° |
C13 | C0Y | C0Z | H14 | 0.1° | 0.1° |
C13 | C15 | C17 | H18 | 180.0° | 179.7° |
C13 | C15 | C17 | N19 | 120.1° | 51.1° |
C17 | C15 | C13 | H16 | 2.2° | 0.0° |
N19 | C17 | C15 | H18 | 59.9° | 129.2° |
H18 | C15 | C13 | H16 | 177.8° | 179.7° |
H08 | C02 | C03 | H09 | 0.6° | 0.0° |
H0G | C0D | C0E | H0J | 50.8° | 54.9° |
H0G | C0D | C0E | H0I | 67.1° | 65.0° |
H0F | C0D | C0E | H0J | 171.3° | 65.1° |
H0F | C0D | C0E | H0I | 53.4° | 175.0° |
H0T | C0O | C0P | H0U | 0.3° | 0.0° |