1YR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C17 | sing | 1.43Å | 1.43Å | |
| C15 | C0M | doub | 1.35Å | 1.36Å | |
| C17 | N19 | trip | 1.14Å | 1.14Å | |
| 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 | 1.44Å | Aromatic |
| C04 | O0A | sing | 1.36Å | 1.38Å | |
| C05 | O0B | sing | 1.36Å | 1.38Å | |
| 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 | 1.42Å | Aromatic |
| C0D | C0E | sing | 1.38Å | 1.41Å | Aromatic |
| C0E | C0F | doub | 1.38Å | 1.41Å | Aromatic |
| C0E | BR1 | sing | 1.89Å | 1.87Å | |
| C0F | C0G | sing | 1.40Å | 1.41Å | Aromatic |
| C0G | C0H | doub | 1.40Å | 1.43Å | Aromatic |
| C0G | C0M | sing | 1.47Å | 1.45Å | |
| C0O | C0P | sing | 1.53Å | 1.54Å | |
| C0P | N0S | sing | 1.47Å | 1.48Å | |
| N0S | C0V | sing | 1.34Å | 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 | 1.35Å | |
| C0X | C0Y | sing | 1.42Å | 1.47Å | |
| C0X | O12 | doub | 1.22Å | 1.22Å | |
| C0Y | C0Z | doub | 1.35Å | 1.36Å | |
| C01 | CL1 | sing | 1.74Å | 1.72Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C00 | H3 | sing | 1.08Å | 1.08Å | |
| C02 | H4 | sing | 1.08Å | 1.08Å | |
| C03 | H5 | sing | 1.08Å | 1.08Å | |
| C0D | H9 | sing | 1.08Å | 1.08Å | |
| C0F | H10 | sing | 1.08Å | 1.08Å | |
| C0H | H11 | sing | 1.08Å | 1.08Å | |
| C0M | H12 | sing | 1.08Å | 1.08Å | |
| C0O | H14 | sing | 1.09Å | 1.10Å | |
| C0O | H15 | sing | 1.09Å | 1.10Å | |
| C0P | H16 | sing | 1.09Å | 1.10Å | |
| C0P | H17 | sing | 1.09Å | 1.10Å | |
| N0W | H18 | sing | 0.97Å | 1.00Å | |
| C0Y | H19 | sing | 1.08Å | 1.08Å | |
| C0Z | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C15 | C0M | 121.8° | 120.0° |
| C15 | C17 | N19 | 179.5° | 180.0° |
| C17 | C15 | H1 | 119.1° | 120.0° |
| C15 | C0M | C0G | 123.8° | 120.0° |
| C0M | C15 | H1 | 119.1° | 120.0° |
| C15 | C0M | H12 | 118.1° | 120.1° |
| C01 | C00 | C05 | 121.5° | 120.0° |
| C00 | C01 | C02 | 120.3° | 120.2° |
| C00 | C01 | CL1 | 119.5° | 119.9° |
| C01 | C00 | H3 | 119.3° | 120.0° |
| C00 | C05 | C04 | 118.2° | 119.8° |
| C00 | C05 | O0B | 113.4° | 120.1° |
| C05 | C00 | H3 | 119.3° | 120.0° |
| C01 | C02 | C03 | 119.4° | 120.1° |
| C02 | C01 | CL1 | 120.2° | 119.9° |
| C01 | C02 | H4 | 120.3° | 120.0° |
| C02 | C03 | C04 | 120.9° | 120.0° |
| C03 | C02 | H4 | 120.3° | 119.9° |
| C02 | C03 | H5 | 119.6° | 120.0° |
| C03 | C04 | C05 | 119.7° | 119.9° |
| C03 | C04 | O0A | 118.7° | 120.1° |
| C04 | C03 | H5 | 119.6° | 120.0° |
| C05 | C04 | O0A | 121.6° | 120.0° |
| C04 | C05 | O0B | 128.4° | 120.1° |
| C04 | O0A | C0C | 121.5° | 118.0° |
| C05 | O0B | C0O | 124.3° | 117.0° |
| O0A | C0C | C0D | 123.6° | 120.0° |
| O0A | C0C | C0H | 117.3° | 119.9° |
| O0B | C0O | C0P | 110.4° | 109.5° |
| O0B | C0O | H14 | 109.2° | 109.5° |
| O0B | C0O | H15 | 109.2° | 109.5° |
| C0D | C0C | C0H | 119.1° | 120.1° |
| C0C | C0D | C0E | 120.2° | 120.3° |
| C0C | C0D | H9 | 119.9° | 119.9° |
| C0C | C0H | C0G | 121.3° | 119.8° |
| C0C | C0H | H11 | 119.4° | 120.1° |
| C0D | C0E | C0F | 119.9° | 120.2° |
| C0D | C0E | BR1 | 119.5° | 119.9° |
| C0E | C0D | H9 | 119.9° | 119.8° |
| C0F | C0E | BR1 | 120.5° | 119.9° |
| C0E | C0F | C0G | 121.4° | 120.0° |
| C0E | C0F | H10 | 119.3° | 120.0° |
| C0F | C0G | C0H | 118.0° | 119.7° |
| C0F | C0G | C0M | 115.8° | 120.2° |
| C0G | C0F | H10 | 119.3° | 120.0° |
| C0H | C0G | C0M | 126.3° | 120.2° |
| C0G | C0H | H11 | 119.3° | 120.1° |
| C0G | C0M | H12 | 118.1° | 120.0° |
| C0O | C0P | N0S | 110.0° | 109.4° |
| C0P | C0O | H14 | 109.3° | 109.4° |
| C0P | C0O | H15 | 109.2° | 109.4° |
| C0O | C0P | H16 | 109.3° | 109.4° |
| C0O | C0P | H17 | 109.3° | 109.4° |
| C0P | N0S | C0V | 122.6° | 119.7° |
| C0P | N0S | C0Z | 116.0° | 119.7° |
| N0S | C0P | H16 | 109.3° | 109.5° |
| N0S | C0P | H17 | 109.3° | 109.5° |
| C0V | N0S | C0Z | 121.4° | 120.6° |
| N0S | C0V | N0W | 115.9° | 120.9° |
| N0S | C0V | O10 | 123.8° | 119.5° |
| N0S | C0Z | C0Y | 120.3° | 119.6° |
| N0S | C0Z | H20 | 119.8° | 120.1° |
| N0W | C0V | O10 | 120.3° | 119.5° |
| C0V | N0W | C0X | 127.9° | 120.2° |
| C0V | N0W | H18 | 116.0° | 119.9° |
| N0W | C0X | C0Y | 115.1° | 119.4° |
| N0W | C0X | O12 | 121.2° | 120.3° |
| C0X | N0W | H18 | 116.0° | 119.9° |
| C0Y | C0X | O12 | 123.7° | 120.3° |
| C0X | C0Y | C0Z | 119.3° | 119.1° |
| C0X | C0Y | H19 | 120.3° | 120.5° |
| C0Z | C0Y | H19 | 120.3° | 120.4° |
| C0Y | C0Z | H20 | 119.8° | 120.2° |
| H14 | C0O | H15 | 109.5° | 109.5° |
| H16 | C0P | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C15 | C0M | H1 | 180.0° | 179.8° |
| C17 | C15 | C0M | C0G | 155.2° | 180.0° |
| C17 | C15 | C0M | H12 | 24.8° | 0.1° |
| C0M | C15 | C17 | N19 | 62.4° | 44.4° |
| C15 | C0M | C0G | C0F | 162.0° | 0.1° |
| C15 | C0M | C0G | C0H | 18.3° | 179.7° |
| C15 | C0M | C0G | H12 | 180.0° | 180.0° |
| N19 | C17 | C15 | H1 | 117.6° | 135.4° |
| C01 | C00 | C05 | H3 | 180.0° | 179.7° |
| C00 | C01 | C02 | CL1 | 180.0° | 179.9° |
| C00 | C01 | C02 | C03 | 0.0° | 0.1° |
| C01 | C00 | C05 | C04 | 0.2° | 0.0° |
| C01 | C00 | C05 | O0B | 179.9° | 179.9° |
| C00 | C01 | C02 | H4 | 180.0° | 180.0° |
| C05 | C00 | C01 | C02 | 0.0° | 0.1° |
| C00 | C05 | C04 | C03 | 0.3° | 0.0° |
| C00 | C05 | C04 | O0B | 179.7° | 179.9° |
| C00 | C05 | C04 | O0A | 179.7° | 180.0° |
| C00 | C05 | O0B | C0O | 23.0° | 0.0° |
| C05 | C00 | C01 | CL1 | 180.0° | 180.0° |
| C01 | C02 | C03 | H4 | 180.0° | 179.9° |
| C01 | C02 | C03 | C04 | 0.1° | 0.1° |
| C02 | C01 | C00 | H3 | 180.0° | 179.8° |
| C01 | C02 | C03 | H5 | 179.9° | 180.0° |
| C02 | C03 | C04 | H5 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.3° | 0.0° |
| C02 | C03 | C04 | O0A | 179.7° | 179.9° |
| C03 | C02 | C01 | CL1 | 180.0° | 180.0° |
| C03 | C04 | C05 | O0A | 179.4° | 180.0° |
| C03 | C04 | C05 | O0B | 180.0° | 180.0° |
| C03 | C04 | O0A | C0C | 75.1° | 0.6° |
| C04 | C03 | C02 | H4 | 179.9° | 180.0° |
| C05 | C04 | O0A | C0C | 104.3° | 179.5° |
| C04 | C05 | O0B | C0O | 156.8° | 180.0° |
| C04 | C05 | C00 | H3 | 179.8° | 179.7° |
| C05 | C04 | C03 | H5 | 179.8° | 179.9° |
| O0A | C04 | C05 | O0B | 0.6° | 0.1° |
| C04 | O0A | C0C | C0D | 9.3° | 89.9° |
| C04 | O0A | C0C | C0H | 170.8° | 90.4° |
| O0A | C04 | C03 | H5 | 0.3° | 0.1° |
| C05 | O0B | C0O | C0P | 169.5° | 180.0° |
| O0B | C05 | C00 | H3 | 0.0° | 0.2° |
| C05 | O0B | C0O | H14 | 70.4° | 60.1° |
| C05 | O0B | C0O | H15 | 49.3° | 60.0° |
| O0A | C0C | C0D | C0H | 179.9° | 179.7° |
| O0A | C0C | C0D | C0E | 179.9° | 180.0° |
| O0A | C0C | C0H | C0G | 180.0° | 179.7° |
| O0A | C0C | C0D | H9 | 0.0° | 0.0° |
| O0A | C0C | C0H | H11 | 0.0° | 0.0° |
| O0B | C0O | C0P | H14 | 120.1° | 120.0° |
| O0B | C0O | C0P | H15 | 120.1° | 120.0° |
| O0B | C0O | C0P | N0S | 60.8° | 65.0° |
| O0B | C0O | H14 | H15 | 119.6° | 120.1° |
| O0B | C0O | C0P | H16 | 59.2° | 175.0° |
| O0B | C0O | C0P | H17 | 179.1° | 55.0° |
| C0C | C0D | C0E | H9 | 180.0° | 180.0° |
| C0C | C0D | C0E | C0F | 0.3° | 0.0° |
| C0C | C0D | C0E | BR1 | 179.9° | 180.0° |
| C0D | C0C | C0H | C0G | 0.1° | 0.5° |
| C0D | C0C | C0H | H11 | 179.9° | 179.7° |
| C0H | C0C | C0D | C0E | 0.2° | 0.3° |
| C0C | C0H | C0G | C0F | 0.1° | 0.5° |
| C0C | C0H | C0G | H11 | 180.0° | 179.8° |
| C0C | C0H | C0G | C0M | 179.8° | 179.7° |
| C0H | C0C | C0D | H9 | 179.8° | 179.8° |
| C0D | C0E | C0F | BR1 | 179.8° | 179.9° |
| C0D | C0E | C0F | C0G | 0.3° | 0.0° |
| C0D | C0E | C0F | H10 | 179.6° | 180.0° |
| C0E | C0F | C0G | H10 | 180.0° | 180.0° |
| C0E | C0F | C0G | C0H | 0.2° | 0.3° |
| C0E | C0F | C0G | C0M | 180.0° | 180.0° |
| C0F | C0E | C0D | H9 | 179.7° | 180.0° |
| BR1 | C0E | C0F | C0G | 179.8° | 180.0° |
| BR1 | C0E | C0D | H9 | 0.1° | 0.1° |
| BR1 | C0E | C0F | H10 | 0.2° | 0.1° |
| C0F | C0G | C0H | C0M | 179.7° | 179.8° |
| C0F | C0G | C0H | H11 | 179.9° | 179.7° |
| C0F | C0G | C0M | H12 | 18.0° | 180.0° |
| C0H | C0G | C0F | H10 | 179.8° | 179.8° |
| C0H | C0G | C0M | H12 | 161.7° | 0.2° |
| C0G | C0M | C15 | H1 | 24.8° | 0.2° |
| C0M | C0G | C0F | H10 | 0.0° | 0.0° |
| C0M | C0G | C0H | H11 | 0.2° | 0.1° |
| C0O | C0P | N0S | H16 | 120.1° | 120.0° |
| C0O | C0P | N0S | H17 | 120.1° | 120.0° |
| C0O | C0P | N0S | C0V | 90.1° | 90.0° |
| C0O | C0P | N0S | C0Z | 89.8° | 90.3° |
| C0P | C0O | H14 | H15 | 119.6° | 119.9° |
| C0O | C0P | H16 | H17 | 119.8° | 120.0° |
| C0P | N0S | C0V | C0Z | 180.0° | 179.7° |
| C0P | N0S | C0V | N0W | 179.8° | 180.0° |
| C0P | N0S | C0V | O10 | 0.1° | 0.1° |
| C0P | N0S | C0Z | C0Y | 179.8° | 179.8° |
| N0S | C0P | C0O | H14 | 179.0° | 55.0° |
| N0S | C0P | C0O | H15 | 59.3° | 175.0° |
| N0S | C0P | H16 | H17 | 119.8° | 120.1° |
| C0P | N0S | C0Z | H20 | 0.2° | 0.0° |
| N0S | C0V | N0W | O10 | 179.9° | 179.9° |
| N0S | C0V | N0W | C0X | 0.1° | 0.1° |
| C0V | N0S | C0Z | C0Y | 0.2° | 0.5° |
| C0V | N0S | C0P | H16 | 149.8° | 29.9° |
| C0V | N0S | C0P | H17 | 29.9° | 150.0° |
| N0S | C0V | N0W | H18 | 179.9° | 179.9° |
| C0V | N0S | C0Z | H20 | 179.8° | 179.7° |
| C0Z | N0S | C0V | N0W | 0.1° | 0.3° |
| C0Z | N0S | C0V | O10 | 179.9° | 179.8° |
| N0S | C0Z | C0Y | C0X | 0.2° | 0.5° |
| N0S | C0Z | C0Y | H20 | 180.0° | 179.8° |
| C0Z | N0S | C0P | H16 | 30.3° | 149.8° |
| C0Z | N0S | C0P | H17 | 150.1° | 29.7° |
| N0S | C0Z | C0Y | H19 | 179.8° | 179.7° |
| C0V | N0W | C0X | H18 | 180.0° | 180.0° |
| C0V | N0W | C0X | C0Y | 0.1° | 0.1° |
| C0V | N0W | C0X | O12 | 179.9° | 180.0° |
| O10 | C0V | N0W | C0X | 180.0° | 180.0° |
| O10 | C0V | N0W | H18 | 0.0° | 0.0° |
| N0W | C0X | C0Y | O12 | 180.0° | 179.9° |
| N0W | C0X | C0Y | C0Z | 0.1° | 0.3° |
| N0W | C0X | C0Y | H19 | 179.8° | 180.0° |
| C0X | C0Y | C0Z | H19 | 180.0° | 179.8° |
| C0Y | C0X | N0W | H18 | 179.9° | 179.9° |
| C0X | C0Y | C0Z | H20 | 179.8° | 179.7° |
| O12 | C0X | C0Y | C0Z | 179.9° | 179.8° |
| O12 | C0X | N0W | H18 | 0.1° | 0.0° |
| O12 | C0X | C0Y | H19 | 0.2° | 0.0° |
| CL1 | C01 | C00 | H3 | 0.0° | 0.3° |
| CL1 | C01 | C02 | H4 | 0.0° | 0.1° |
| H1 | C15 | C0M | H12 | 155.2° | 179.8° |
| H4 | C02 | C03 | H5 | 0.1° | 0.2° |
| H14 | C0O | C0P | H16 | 60.9° | 65.0° |
| H14 | C0O | C0P | H17 | 59.0° | 175.0° |
| H15 | C0O | C0P | H16 | 179.4° | 55.0° |
| H15 | C0O | C0P | H17 | 60.8° | 65.0° |
| H19 | C0Y | C0Z | H20 | 0.2° | 0.0° |
