1YQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | C0X | doub | 1.22Å | 1.23Å | |
| C17 | C15 | sing | 1.43Å | 1.44Å | |
| C17 | N19 | trip | 1.14Å | 1.15Å | |
| C00 | C01 | doub | 1.38Å | 1.41Å | Aromatic |
| C00 | C05 | sing | 1.39Å | 1.41Å | Aromatic |
| C01 | C02 | sing | 1.38Å | 1.41Å | Aromatic |
| C02 | C03 | doub | 1.38Å | 1.41Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.43Å | Aromatic |
| C04 | C05 | doub | 1.39Å | 1.45Å | Aromatic |
| C04 | O0A | sing | 1.36Å | 1.38Å | |
| C05 | O0B | sing | 1.36Å | 1.39Å | |
| O0A | C0C | sing | 1.36Å | 1.38Å | |
| O0B | C0O | sing | 1.43Å | 1.42Å | |
| C0C | C0D | doub | 1.39Å | 1.42Å | Aromatic |
| C0C | C0H | sing | 1.39Å | 1.41Å | Aromatic |
| C0D | C0E | sing | 1.38Å | 1.41Å | Aromatic |
| C0E | C0F | doub | 1.38Å | 1.40Å | Aromatic |
| C0F | C0G | sing | 1.40Å | 1.40Å | Aromatic |
| C0G | C0H | doub | 1.40Å | 1.43Å | Aromatic |
| C0G | C0M | sing | 1.47Å | 1.47Å | |
| C0M | C15 | doub | 1.35Å | 1.34Å | |
| C0O | C0P | sing | 1.53Å | 1.54Å | |
| C0P | N0S | sing | 1.47Å | 1.47Å | |
| N0S | C0V | sing | 1.35Å | 1.37Å | |
| N0S | C0Z | sing | 1.37Å | 1.42Å | |
| C0V | N0W | sing | 1.35Å | 1.36Å | |
| C0V | O10 | doub | 1.22Å | 1.23Å | |
| N0W | C0X | sing | 1.35Å | 1.36Å | |
| C0X | C0Y | sing | 1.42Å | 1.47Å | |
| C0Y | C0Z | doub | 1.35Å | 1.36Å | |
| C01 | CL1 | sing | 1.74Å | 1.71Å | |
| C00 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| C03 | H3 | sing | 1.08Å | 1.08Å | |
| C0D | H7 | sing | 1.08Å | 1.08Å | |
| C0E | H8 | sing | 1.08Å | 1.08Å | |
| C0F | H9 | sing | 1.08Å | 1.08Å | |
| C0H | H10 | sing | 1.08Å | 1.08Å | |
| C0M | H11 | sing | 1.08Å | 1.08Å | |
| C0O | H12 | sing | 1.09Å | 1.10Å | |
| C0O | H13 | sing | 1.09Å | 1.10Å | |
| C0P | H14 | sing | 1.09Å | 1.10Å | |
| C0P | H15 | sing | 1.09Å | 1.10Å | |
| N0W | H16 | sing | 0.97Å | 1.00Å | |
| C0Y | H17 | sing | 1.08Å | 1.08Å | |
| C0Z | H18 | sing | 1.08Å | 1.08Å | |
| C15 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O12 | C0X | N0W | 121.0° | 120.4° |
| O12 | C0X | C0Y | 124.1° | 120.3° |
| C15 | C17 | N19 | 171.4° | 180.0° |
| C17 | C15 | C0M | 122.3° | 120.0° |
| C17 | C15 | H19 | 118.8° | 120.0° |
| C01 | C00 | C05 | 121.9° | 120.0° |
| C00 | C01 | C02 | 120.6° | 120.1° |
| C00 | C01 | CL1 | 118.2° | 120.0° |
| C01 | C00 | H1 | 119.0° | 120.0° |
| C00 | C05 | C04 | 117.8° | 119.9° |
| C00 | C05 | O0B | 109.5° | 120.0° |
| C05 | C00 | H1 | 119.1° | 120.0° |
| C01 | C02 | C03 | 119.0° | 120.1° |
| C02 | C01 | CL1 | 121.1° | 119.9° |
| C01 | C02 | H2 | 120.5° | 119.9° |
| C02 | C03 | C04 | 121.5° | 120.0° |
| C03 | C02 | H2 | 120.5° | 120.0° |
| C02 | C03 | H3 | 119.3° | 120.0° |
| C03 | C04 | C05 | 119.2° | 119.9° |
| C03 | C04 | O0A | 116.8° | 120.0° |
| C04 | C03 | H3 | 119.3° | 120.0° |
| C05 | C04 | O0A | 124.0° | 120.1° |
| C04 | C05 | O0B | 132.6° | 120.1° |
| C04 | O0A | C0C | 121.9° | 118.1° |
| C05 | O0B | C0O | 126.2° | 117.0° |
| O0A | C0C | C0D | 123.5° | 120.0° |
| O0A | C0C | C0H | 117.5° | 119.9° |
| O0B | C0O | C0P | 111.2° | 109.5° |
| O0B | C0O | H12 | 109.1° | 109.5° |
| O0B | C0O | H13 | 109.0° | 109.5° |
| C0D | C0C | C0H | 119.0° | 120.0° |
| C0C | C0D | C0E | 120.6° | 120.3° |
| C0C | C0D | H7 | 119.7° | 119.8° |
| C0C | C0H | C0G | 120.8° | 119.8° |
| C0C | C0H | H10 | 119.6° | 120.1° |
| C0D | C0E | C0F | 119.4° | 120.2° |
| C0E | C0D | H7 | 119.7° | 119.8° |
| C0D | C0E | H8 | 120.3° | 119.9° |
| C0E | C0F | C0G | 121.8° | 120.0° |
| C0F | C0E | H8 | 120.3° | 119.9° |
| C0E | C0F | H9 | 119.1° | 120.1° |
| C0F | C0G | C0H | 118.4° | 119.7° |
| C0F | C0G | C0M | 115.2° | 120.2° |
| C0G | C0F | H9 | 119.1° | 120.0° |
| C0H | C0G | C0M | 126.5° | 120.2° |
| C0G | C0H | H10 | 119.6° | 120.1° |
| C0G | C0M | C15 | 124.9° | 120.0° |
| C0G | C0M | H11 | 117.6° | 120.0° |
| C15 | C0M | H11 | 117.5° | 120.0° |
| C0M | C15 | H19 | 118.8° | 120.0° |
| C0O | C0P | N0S | 110.1° | 109.5° |
| C0P | C0O | H12 | 109.0° | 109.5° |
| C0P | C0O | H13 | 109.0° | 109.5° |
| C0O | C0P | H14 | 109.3° | 109.5° |
| C0O | C0P | H15 | 109.3° | 109.5° |
| C0P | N0S | C0V | 122.3° | 119.7° |
| C0P | N0S | C0Z | 115.7° | 119.7° |
| N0S | C0P | H14 | 109.3° | 109.5° |
| N0S | C0P | H15 | 109.3° | 109.5° |
| C0V | N0S | C0Z | 122.0° | 120.6° |
| N0S | C0V | N0W | 115.3° | 120.9° |
| N0S | C0V | O10 | 124.4° | 119.5° |
| N0S | C0Z | C0Y | 120.2° | 119.7° |
| N0S | C0Z | H18 | 119.9° | 120.1° |
| N0W | C0V | O10 | 120.3° | 119.6° |
| C0V | N0W | C0X | 128.4° | 120.3° |
| C0V | N0W | H16 | 115.8° | 119.9° |
| N0W | C0X | C0Y | 114.9° | 119.4° |
| C0X | N0W | H16 | 115.8° | 119.8° |
| C0X | C0Y | C0Z | 119.2° | 119.1° |
| C0X | C0Y | H17 | 120.4° | 120.5° |
| C0Z | C0Y | H17 | 120.4° | 120.4° |
| C0Y | C0Z | H18 | 119.9° | 120.2° |
| H12 | C0O | H13 | 109.5° | 109.5° |
| H14 | C0P | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | C0X | N0W | C0V | 179.9° | 179.9° |
| O12 | C0X | N0W | C0Y | 179.6° | 180.0° |
| O12 | C0X | C0Y | C0Z | 179.8° | 179.8° |
| O12 | C0X | N0W | H16 | 0.1° | 0.0° |
| O12 | C0X | C0Y | H17 | 0.2° | 0.0° |
| C17 | C15 | C0M | C0G | 163.9° | 180.0° |
| C17 | C15 | C0M | H19 | 180.0° | 180.0° |
| C17 | C15 | C0M | H11 | 16.0° | 0.0° |
| N19 | C17 | C15 | C0M | 88.3° | 137.4° |
| N19 | C17 | C15 | H19 | 91.7° | 42.7° |
| C01 | C00 | C05 | H1 | 180.0° | 179.6° |
| C00 | C01 | C02 | CL1 | 179.9° | 180.0° |
| C00 | C01 | C02 | C03 | 0.0° | 0.0° |
| C01 | C00 | C05 | C04 | 0.2° | 0.1° |
| C01 | C00 | C05 | O0B | 180.0° | 180.0° |
| C00 | C01 | C02 | H2 | 179.9° | 180.0° |
| C05 | C00 | C01 | C02 | 0.1° | 0.0° |
| C00 | C05 | C04 | C03 | 0.4° | 0.2° |
| C00 | C05 | C04 | O0B | 179.7° | 179.8° |
| C00 | C05 | C04 | O0A | 179.9° | 179.9° |
| C00 | C05 | O0B | C0O | 166.9° | 0.1° |
| C05 | C00 | C01 | CL1 | 179.9° | 180.0° |
| C01 | C02 | C03 | H2 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.2° | 0.0° |
| C02 | C01 | C00 | H1 | 180.0° | 179.6° |
| C01 | C02 | C03 | H3 | 179.8° | 180.0° |
| C02 | C03 | C04 | H3 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.4° | 0.1° |
| C02 | C03 | C04 | O0A | 179.9° | 180.0° |
| C03 | C02 | C01 | CL1 | 179.9° | 180.0° |
| C03 | C04 | C05 | O0A | 179.5° | 179.9° |
| C03 | C04 | C05 | O0B | 179.9° | 180.0° |
| C03 | C04 | O0A | C0C | 93.1° | 0.5° |
| C04 | C03 | C02 | H2 | 179.8° | 179.9° |
| C05 | C04 | O0A | C0C | 87.4° | 179.4° |
| C04 | C05 | O0B | C0O | 12.9° | 179.9° |
| C04 | C05 | C00 | H1 | 179.8° | 179.7° |
| C05 | C04 | C03 | H3 | 179.6° | 180.0° |
| O0A | C04 | C05 | O0B | 0.3° | 0.1° |
| C04 | O0A | C0C | C0D | 9.9° | 89.9° |
| C04 | O0A | C0C | C0H | 170.5° | 90.3° |
| O0A | C04 | C03 | H3 | 0.0° | 0.0° |
| C05 | O0B | C0O | C0P | 161.3° | 179.9° |
| O0B | C05 | C00 | H1 | 0.0° | 0.4° |
| C05 | O0B | C0O | H12 | 41.1° | 60.0° |
| C05 | O0B | C0O | H13 | 78.5° | 60.0° |
| O0A | C0C | C0D | C0H | 179.5° | 179.8° |
| O0A | C0C | C0D | C0E | 179.7° | 179.9° |
| O0A | C0C | C0H | C0G | 179.8° | 179.7° |
| O0A | C0C | C0D | H7 | 0.3° | 0.0° |
| O0A | C0C | C0H | H10 | 0.3° | 0.1° |
| O0B | C0O | C0P | H12 | 120.3° | 120.0° |
| O0B | C0O | C0P | H13 | 120.2° | 120.0° |
| O0B | C0O | C0P | N0S | 91.7° | 65.0° |
| O0B | C0O | H12 | H13 | 119.2° | 120.0° |
| O0B | C0O | C0P | H14 | 148.2° | 175.0° |
| O0B | C0O | C0P | H15 | 28.4° | 55.0° |
| C0C | C0D | C0E | H7 | 180.0° | 180.0° |
| C0C | C0D | C0E | C0F | NaN° | 0.1° |
| C0D | C0C | C0H | C0G | 0.2° | 0.5° |
| C0C | C0D | C0E | H8 | 180.0° | 180.0° |
| C0D | C0C | C0H | H10 | 179.8° | 179.7° |
| C0H | C0C | C0D | C0E | 0.2° | 0.3° |
| C0C | C0H | C0G | C0F | 0.0° | 0.5° |
| C0C | C0H | C0G | H10 | 180.0° | 179.8° |
| C0C | C0H | C0G | C0M | 179.6° | 179.7° |
| C0H | C0C | C0D | H7 | 179.8° | 179.8° |
| C0D | C0E | C0F | H8 | 180.0° | 179.9° |
| C0D | C0E | C0F | C0G | 0.2° | 0.1° |
| C0D | C0E | C0F | H9 | 179.9° | 180.0° |
| C0E | C0F | C0G | H9 | 180.0° | 179.9° |
| C0E | C0F | C0G | C0H | 0.2° | 0.3° |
| C0E | C0F | C0G | C0M | 179.8° | 179.9° |
| C0F | C0E | C0D | H7 | 180.0° | 180.0° |
| C0F | C0G | C0H | C0M | 179.6° | 179.8° |
| C0F | C0G | C0M | C15 | 171.5° | 0.0° |
| C0G | C0F | C0E | H8 | 179.8° | 180.0° |
| C0F | C0G | C0H | H10 | 180.0° | 179.7° |
| C0F | C0G | C0M | H11 | 8.5° | 180.0° |
| C0H | C0G | C0M | C15 | 8.9° | 179.8° |
| C0H | C0G | C0F | H9 | 179.9° | 179.8° |
| C0H | C0G | C0M | H11 | 171.1° | 0.2° |
| C0G | C0M | C15 | H11 | 180.0° | 179.9° |
| C0M | C0G | C0F | H9 | 0.2° | 0.0° |
| C0M | C0G | C0H | H10 | 0.4° | 0.0° |
| C0G | C0M | C15 | H19 | 16.1° | 0.0° |
| C0O | C0P | N0S | H14 | 120.1° | 120.1° |
| C0O | C0P | N0S | H15 | 120.1° | 120.0° |
| C0O | C0P | N0S | C0V | 111.4° | 90.0° |
| C0O | C0P | N0S | C0Z | 68.2° | 90.2° |
| C0P | C0O | H12 | H13 | 119.2° | 120.0° |
| C0O | C0P | H14 | H15 | 119.7° | 120.0° |
| C0P | N0S | C0V | C0Z | 179.6° | 179.7° |
| C0P | N0S | C0V | N0W | 179.9° | 180.0° |
| C0P | N0S | C0V | O10 | 0.3° | 0.0° |
| C0P | N0S | C0Z | C0Y | 179.8° | 179.8° |
| N0S | C0P | C0O | H12 | 28.5° | 55.0° |
| N0S | C0P | C0O | H13 | 148.1° | 175.0° |
| N0S | C0P | H14 | H15 | 119.7° | 120.0° |
| C0P | N0S | C0Z | H18 | 0.2° | 0.0° |
| N0S | C0V | N0W | O10 | 179.9° | 180.0° |
| N0S | C0V | N0W | C0X | 0.4° | 0.0° |
| C0V | N0S | C0Z | C0Y | 0.2° | 0.5° |
| C0V | N0S | C0P | H14 | 128.5° | 30.0° |
| C0V | N0S | C0P | H15 | 8.7° | 150.0° |
| N0S | C0V | N0W | H16 | 179.7° | 179.9° |
| C0V | N0S | C0Z | H18 | 179.8° | 179.7° |
| C0Z | N0S | C0V | N0W | 0.2° | 0.3° |
| C0Z | N0S | C0V | O10 | 179.9° | 179.8° |
| N0S | C0Z | C0Y | C0X | 0.2° | 0.5° |
| N0S | C0Z | C0Y | H18 | 180.0° | 179.7° |
| C0Z | N0S | C0P | H14 | 51.9° | 149.7° |
| C0Z | N0S | C0P | H15 | 171.7° | 29.7° |
| N0S | C0Z | C0Y | H17 | 179.8° | 179.7° |
| C0V | N0W | C0X | H16 | 180.0° | 179.9° |
| C0V | N0W | C0X | C0Y | 0.3° | 0.1° |
| O10 | C0V | N0W | C0X | 179.8° | 180.0° |
| O10 | C0V | N0W | H16 | 0.2° | 0.0° |
| N0W | C0X | C0Y | C0Z | 0.2° | 0.2° |
| N0W | C0X | C0Y | H17 | 179.7° | 180.0° |
| C0X | C0Y | C0Z | H17 | 180.0° | 179.8° |
| C0Y | C0X | N0W | H16 | 179.7° | 180.0° |
| C0X | C0Y | C0Z | H18 | 179.8° | 179.8° |
| CL1 | C01 | C00 | H1 | 0.1° | 0.4° |
| CL1 | C01 | C02 | H2 | 0.1° | 0.0° |
| H2 | C02 | C03 | H3 | 0.2° | 0.0° |
| H7 | C0D | C0E | H8 | 0.0° | 0.1° |
| H8 | C0E | C0F | H9 | 0.1° | 0.1° |
| H11 | C0M | C15 | H19 | 164.0° | 179.9° |
| H12 | C0O | C0P | H14 | 91.6° | 65.0° |
| H12 | C0O | C0P | H15 | 148.6° | 175.0° |
| H13 | C0O | C0P | H14 | 28.0° | 55.0° |
| H13 | C0O | C0P | H15 | 91.9° | 65.1° |
| H17 | C0Y | C0Z | H18 | 0.2° | 0.0° |
