3LQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C00 | doub | 1.38Å | 1.41Å | Aromatic |
| C01 | C02 | sing | 1.38Å | 1.41Å | Aromatic |
| C00 | C05 | sing | 1.39Å | 1.43Å | Aromatic |
| C02 | C03 | doub | 1.38Å | 1.41Å | Aromatic |
| O0Q | C0K | doub | 1.22Å | 1.23Å | |
| C0D | O0B | sing | 1.43Å | 1.43Å | |
| C0D | C0E | sing | 1.53Å | 1.55Å | |
| C05 | O0B | sing | 1.36Å | 1.38Å | |
| C05 | C04 | doub | 1.39Å | 1.42Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.42Å | Aromatic |
| C04 | O0A | sing | 1.36Å | 1.37Å | |
| C0E | N0H | sing | 1.46Å | 1.49Å | |
| C0K | N0H | sing | 1.35Å | 1.38Å | |
| C0K | N0M | sing | 1.35Å | 1.36Å | |
| N0H | C0P | sing | 1.37Å | 1.42Å | |
| N0M | C0N | sing | 1.35Å | 1.35Å | |
| O0A | CAH | sing | 1.36Å | 1.45Å | |
| CAM | CAH | doub | 1.38Å | 1.40Å | Aromatic |
| CAM | CAL | sing | 1.39Å | 1.40Å | Aromatic |
| C0P | C0O | doub | 1.35Å | 1.36Å | |
| C0N | O0S | doub | 1.22Å | 1.23Å | |
| C0N | C0O | sing | 1.42Å | 1.47Å | |
| CAH | CAI | sing | 1.41Å | 1.42Å | Aromatic |
| CAL | CAK | doub | 1.36Å | 1.40Å | Aromatic |
| CAI | CAY | doub | 1.41Å | 1.46Å | Aromatic |
| CAI | CAJ | sing | 1.42Å | 1.39Å | Aromatic |
| CAY | CAZ | sing | 1.36Å | 1.37Å | Aromatic |
| CAK | CAJ | sing | 1.41Å | 1.42Å | Aromatic |
| CAJ | CBB | doub | 1.40Å | 1.44Å | Aromatic |
| CAZ | CBA | doub | 1.41Å | 1.44Å | Aromatic |
| CBB | CBA | sing | 1.39Å | 1.38Å | Aromatic |
| CBA | CBC | sing | 1.43Å | 1.52Å | |
| CBC | NBD | trip | 1.14Å | 1.16Å | |
| C00 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.08Å | 1.08Å | |
| C02 | H3 | sing | 1.08Å | 1.08Å | |
| C03 | H4 | sing | 1.08Å | 1.08Å | |
| C0D | H5 | sing | 1.09Å | 1.10Å | |
| C0D | H6 | sing | 1.09Å | 1.10Å | |
| C0E | H7 | sing | 1.09Å | 1.10Å | |
| C0E | H8 | sing | 1.09Å | 1.10Å | |
| N0M | H9 | sing | 0.97Å | 1.00Å | |
| C0O | H10 | sing | 1.08Å | 1.08Å | |
| C0P | H11 | sing | 1.08Å | 1.08Å | |
| CAY | H12 | sing | 1.08Å | 1.08Å | |
| CAZ | H13 | sing | 1.08Å | 1.08Å | |
| CBB | H14 | sing | 1.08Å | 1.08Å | |
| CAK | H15 | sing | 1.08Å | 1.08Å | |
| CAL | H16 | sing | 1.08Å | 1.08Å | |
| CAM | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C00 | C01 | C02 | 120.6° | 120.2° |
| C01 | C00 | C05 | 120.0° | 120.0° |
| C01 | C00 | H1 | 120.0° | 120.0° |
| C00 | C01 | H2 | 119.7° | 119.9° |
| C01 | C02 | C03 | 120.1° | 120.1° |
| C02 | C01 | H2 | 119.7° | 119.9° |
| C01 | C02 | H3 | 120.0° | 119.9° |
| C00 | C05 | O0B | 126.1° | 120.1° |
| C00 | C05 | C04 | 118.6° | 119.9° |
| C05 | C00 | H1 | 120.0° | 120.0° |
| C02 | C03 | C04 | 119.5° | 120.0° |
| C03 | C02 | H3 | 119.9° | 120.0° |
| C02 | C03 | H4 | 120.2° | 119.9° |
| O0Q | C0K | N0H | 124.6° | 119.5° |
| O0Q | C0K | N0M | 119.1° | 119.6° |
| O0B | C0D | C0E | 106.4° | 109.4° |
| C0D | O0B | C05 | 124.8° | 116.9° |
| O0B | C0D | H5 | 110.2° | 109.5° |
| O0B | C0D | H6 | 110.2° | 109.4° |
| C0D | C0E | N0H | 114.7° | 109.5° |
| C0E | C0D | H5 | 110.3° | 109.5° |
| C0E | C0D | H6 | 110.2° | 109.5° |
| C0D | C0E | H7 | 108.2° | 109.4° |
| C0D | C0E | H8 | 108.2° | 109.5° |
| O0B | C05 | C04 | 115.3° | 120.0° |
| C05 | C04 | C03 | 121.2° | 119.8° |
| C05 | C04 | O0A | 119.4° | 120.1° |
| C03 | C04 | O0A | 119.4° | 120.1° |
| C04 | C03 | H4 | 120.3° | 120.0° |
| C04 | O0A | CAH | 120.9° | 118.0° |
| C0E | N0H | C0K | 125.3° | 119.7° |
| C0E | N0H | C0P | 114.4° | 119.7° |
| N0H | C0E | H7 | 108.1° | 109.4° |
| N0H | C0E | H8 | 108.2° | 109.5° |
| N0H | C0K | N0M | 116.3° | 120.9° |
| C0K | N0H | C0P | 120.3° | 120.6° |
| C0K | N0M | C0N | 128.1° | 120.3° |
| C0K | N0M | H9 | 116.0° | 119.8° |
| N0H | C0P | C0O | 120.9° | 119.7° |
| N0H | C0P | H11 | 119.6° | 120.2° |
| N0M | C0N | O0S | 121.2° | 120.3° |
| N0M | C0N | C0O | 114.9° | 119.4° |
| C0N | N0M | H9 | 115.9° | 119.9° |
| O0A | CAH | CAM | 121.3° | 120.2° |
| O0A | CAH | CAI | 118.2° | 120.2° |
| CAH | CAM | CAL | 119.7° | 120.7° |
| CAM | CAH | CAI | 120.5° | 119.6° |
| CAH | CAM | H17 | 120.2° | 119.6° |
| CAM | CAL | CAK | 119.9° | 121.1° |
| CAM | CAL | H16 | 120.1° | 119.5° |
| CAL | CAM | H17 | 120.1° | 119.6° |
| C0P | C0O | C0N | 119.5° | 119.1° |
| C0P | C0O | H10 | 120.3° | 120.5° |
| C0O | C0P | H11 | 119.5° | 120.1° |
| O0S | C0N | C0O | 123.9° | 120.3° |
| C0N | C0O | H10 | 120.2° | 120.4° |
| CAH | CAI | CAY | 120.2° | 121.1° |
| CAH | CAI | CAJ | 119.7° | 119.2° |
| CAL | CAK | CAJ | 120.4° | 120.0° |
| CAL | CAK | H15 | 119.8° | 120.0° |
| CAK | CAL | H16 | 120.1° | 119.5° |
| CAY | CAI | CAJ | 120.1° | 119.7° |
| CAI | CAY | CAZ | 119.7° | 120.1° |
| CAI | CAY | H12 | 120.1° | 119.9° |
| CAI | CAJ | CAK | 119.8° | 119.4° |
| CAI | CAJ | CBB | 119.7° | 119.5° |
| CAY | CAZ | CBA | 120.2° | 120.8° |
| CAZ | CAY | H12 | 120.1° | 120.0° |
| CAY | CAZ | H13 | 119.9° | 119.6° |
| CAK | CAJ | CBB | 120.5° | 121.1° |
| CAJ | CAK | H15 | 119.8° | 120.0° |
| CAJ | CBB | CBA | 119.8° | 119.5° |
| CAJ | CBB | H14 | 120.1° | 120.3° |
| CAZ | CBA | CBB | 120.4° | 120.5° |
| CAZ | CBA | CBC | 119.2° | 119.8° |
| CBA | CAZ | H13 | 119.9° | 119.6° |
| CBB | CBA | CBC | 120.3° | 119.8° |
| CBA | CBB | H14 | 120.1° | 120.2° |
| CBA | CBC | NBD | 176.6° | 179.9° |
| H5 | C0D | H6 | 109.5° | 109.5° |
| H7 | C0E | H8 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C00 | C01 | C02 | H2 | 180.0° | 179.9° |
| C01 | C00 | C05 | H1 | 180.0° | 179.7° |
| C00 | C01 | C02 | C03 | 0.2° | 0.1° |
| C01 | C00 | C05 | O0B | 179.8° | 179.7° |
| C01 | C00 | C05 | C04 | 0.2° | 0.0° |
| C00 | C01 | C02 | H3 | 179.9° | 180.0° |
| C02 | C01 | C00 | C05 | 0.3° | 0.1° |
| C01 | C02 | C03 | H3 | 180.0° | 179.9° |
| C01 | C02 | C03 | C04 | 0.1° | 0.0° |
| C02 | C01 | C00 | H1 | 179.7° | 179.7° |
| C01 | C02 | C03 | H4 | 179.9° | 179.9° |
| C00 | C05 | O0B | C0D | 2.4° | 0.0° |
| C00 | C05 | O0B | C04 | 179.6° | 179.7° |
| C00 | C05 | C04 | C03 | 0.1° | 0.0° |
| C00 | C05 | C04 | O0A | 179.8° | 180.0° |
| C05 | C00 | C01 | H2 | 179.8° | 180.0° |
| C02 | C03 | C04 | C05 | 0.2° | 0.0° |
| C02 | C03 | C04 | H4 | 180.0° | 180.0° |
| C02 | C03 | C04 | O0A | 179.9° | 180.0° |
| C03 | C02 | C01 | H2 | 179.9° | 180.0° |
| O0Q | C0K | N0H | C0E | 0.3° | 0.1° |
| O0Q | C0K | N0H | N0M | 179.9° | 179.9° |
| O0Q | C0K | N0H | C0P | 179.8° | 179.7° |
| O0Q | C0K | N0M | C0N | 179.8° | 179.9° |
| O0Q | C0K | N0M | H9 | 0.2° | 0.1° |
| O0B | C0D | C0E | H5 | 119.5° | 120.0° |
| O0B | C0D | C0E | H6 | 119.5° | 120.0° |
| C0D | O0B | C05 | C04 | 177.9° | 179.7° |
| O0B | C0D | C0E | N0H | 46.8° | 65.0° |
| O0B | C0D | H5 | H6 | 121.4° | 120.0° |
| O0B | C0D | C0E | H7 | 74.0° | 175.0° |
| O0B | C0D | C0E | H8 | 167.6° | 55.0° |
| C0E | C0D | O0B | C05 | 168.2° | 180.0° |
| C0D | C0E | N0H | H7 | 120.8° | 120.0° |
| C0D | C0E | N0H | H8 | 120.8° | 120.0° |
| C0D | C0E | N0H | C0K | 78.4° | 89.7° |
| C0D | C0E | N0H | C0P | 101.1° | 90.0° |
| C0E | C0D | H5 | H6 | 121.4° | 120.0° |
| C0D | C0E | H7 | H8 | 117.6° | 120.0° |
| O0B | C05 | C04 | C03 | 179.6° | 179.7° |
| O0B | C05 | C04 | O0A | 0.2° | 0.2° |
| O0B | C05 | C00 | H1 | 0.2° | 0.0° |
| C05 | O0B | C0D | H5 | 72.3° | 60.0° |
| C05 | O0B | C0D | H6 | 48.7° | 60.0° |
| C05 | C04 | C03 | O0A | 179.8° | 179.9° |
| C05 | C04 | O0A | CAH | 107.7° | 81.3° |
| C04 | C05 | C00 | H1 | 179.8° | 179.7° |
| C05 | C04 | C03 | H4 | 179.8° | 180.0° |
| C03 | C04 | O0A | CAH | 72.5° | 98.8° |
| C04 | C03 | C02 | H3 | 179.9° | 180.0° |
| C04 | O0A | CAH | CAM | 28.3° | 5.6° |
| C04 | O0A | CAH | CAI | 151.4° | 174.1° |
| O0A | C04 | C03 | H4 | 0.1° | 0.1° |
| C0E | N0H | C0K | C0P | 179.5° | 179.6° |
| C0E | N0H | C0K | N0M | 179.8° | 180.0° |
| C0E | N0H | C0P | C0O | 179.7° | 179.7° |
| N0H | C0E | C0D | H5 | 166.3° | 55.0° |
| N0H | C0E | C0D | H6 | 72.7° | 175.0° |
| N0H | C0E | H7 | H8 | 117.6° | 120.0° |
| C0E | N0H | C0P | H11 | 0.3° | 0.0° |
| N0H | C0K | N0M | C0N | 0.3° | 0.0° |
| C0K | N0H | C0P | C0O | 0.2° | 0.6° |
| C0K | N0H | C0E | H7 | 160.8° | 150.3° |
| C0K | N0H | C0E | H8 | 42.3° | 30.3° |
| N0H | C0K | N0M | H9 | 179.7° | 180.0° |
| C0K | N0H | C0P | H11 | 179.9° | 179.7° |
| N0M | C0K | N0H | C0P | 0.3° | 0.4° |
| C0K | N0M | C0N | H9 | 180.0° | 180.0° |
| C0K | N0M | C0N | O0S | 179.9° | 180.0° |
| C0K | N0M | C0N | C0O | 0.1° | 0.0° |
| N0H | C0P | C0O | H11 | 180.0° | 179.7° |
| N0H | C0P | C0O | C0N | 0.1° | 0.5° |
| C0P | N0H | C0E | H7 | 19.7° | 30.0° |
| C0P | N0H | C0E | H8 | 138.1° | 150.0° |
| N0H | C0P | C0O | H10 | 179.9° | 179.6° |
| N0M | C0N | C0O | C0P | 0.1° | 0.2° |
| N0M | C0N | O0S | C0O | 179.9° | 180.0° |
| N0M | C0N | C0O | H10 | 179.9° | 180.0° |
| O0A | CAH | CAM | CAI | 179.6° | 179.7° |
| O0A | CAH | CAM | CAL | 179.9° | 179.8° |
| O0A | CAH | CAI | CAY | 0.1° | 0.1° |
| O0A | CAH | CAI | CAJ | 179.9° | 180.0° |
| O0A | CAH | CAM | H17 | 0.0° | 0.0° |
| CAH | CAM | CAL | H17 | 180.0° | 179.9° |
| CAH | CAM | CAL | CAK | 0.2° | 0.5° |
| CAM | CAH | CAI | CAY | 179.7° | 179.7° |
| CAM | CAH | CAI | CAJ | 0.3° | 0.3° |
| CAH | CAM | CAL | H16 | 179.9° | 179.8° |
| CAL | CAM | CAH | CAI | 0.3° | 0.5° |
| CAM | CAL | CAK | H16 | 180.0° | 179.7° |
| CAM | CAL | CAK | CAJ | 0.0° | 0.3° |
| CAM | CAL | CAK | H15 | 180.0° | 179.8° |
| C0P | C0O | C0N | O0S | 179.9° | 179.8° |
| C0P | C0O | C0N | H10 | 180.0° | 179.8° |
| O0S | C0N | N0M | H9 | 0.1° | 0.0° |
| O0S | C0N | C0O | H10 | 0.1° | 0.1° |
| C0O | C0N | N0M | H9 | 179.9° | 180.0° |
| C0N | C0O | C0P | H11 | 179.9° | 179.8° |
| CAH | CAI | CAY | CAJ | 180.0° | 180.0° |
| CAH | CAI | CAY | CAZ | 180.0° | 180.0° |
| CAH | CAI | CAJ | CAK | 0.1° | 0.1° |
| CAH | CAI | CAJ | CBB | 180.0° | 180.0° |
| CAH | CAI | CAY | H12 | 0.0° | 0.0° |
| CAI | CAH | CAM | H17 | 179.7° | 179.6° |
| CAL | CAK | CAJ | CAI | 0.0° | 0.1° |
| CAL | CAK | CAJ | H15 | 180.0° | 179.9° |
| CAL | CAK | CAJ | CBB | 179.9° | 180.0° |
| CAK | CAL | CAM | H17 | 179.8° | 179.6° |
| CAI | CAY | CAZ | H12 | 180.0° | 180.0° |
| CAY | CAI | CAJ | CAK | 179.9° | 179.9° |
| CAY | CAI | CAJ | CBB | 0.0° | 0.0° |
| CAI | CAY | CAZ | CBA | 0.6° | 0.0° |
| CAI | CAY | CAZ | H13 | 179.4° | 180.0° |
| CAJ | CAI | CAY | CAZ | 0.0° | 0.0° |
| CAI | CAJ | CAK | CBB | 179.9° | 179.9° |
| CAI | CAJ | CBB | CBA | 0.6° | 0.0° |
| CAJ | CAI | CAY | H12 | 180.0° | 180.0° |
| CAI | CAJ | CBB | H14 | 179.3° | 180.0° |
| CAI | CAJ | CAK | H15 | 180.0° | 180.0° |
| CAY | CAZ | CBA | H13 | 180.0° | 180.0° |
| CAY | CAZ | CBA | CBB | 1.3° | 0.0° |
| CAY | CAZ | CBA | CBC | 177.8° | 180.0° |
| CAK | CAJ | CBB | CBA | 179.5° | 180.0° |
| CAK | CAJ | CBB | H14 | 0.6° | 0.1° |
| CAJ | CAK | CAL | H16 | 180.0° | 180.0° |
| CAJ | CBB | CBA | CAZ | 1.3° | 0.1° |
| CAJ | CBB | CBA | H14 | 180.0° | 179.9° |
| CAJ | CBB | CBA | CBC | 177.8° | 180.0° |
| CBB | CAJ | CAK | H15 | 0.1° | 0.1° |
| CAZ | CBA | CBB | CBC | 176.5° | 180.0° |
| CAZ | CBA | CBC | NBD | 71.7° | 87.0° |
| CBA | CAZ | CAY | H12 | 179.4° | 180.0° |
| CAZ | CBA | CBB | H14 | 178.7° | 180.0° |
| CBB | CBA | CBC | NBD | 104.9° | 92.9° |
| CBB | CBA | CAZ | H13 | 178.7° | 180.0° |
| CBC | CBA | CAZ | H13 | 2.2° | 0.0° |
| CBC | CBA | CBB | H14 | 2.2° | 0.0° |
| H1 | C00 | C01 | H2 | 0.3° | 0.3° |
| H2 | C01 | C02 | H3 | 0.1° | 0.0° |
| H3 | C02 | C03 | H4 | 0.1° | 0.0° |
| H5 | C0D | C0E | H7 | 45.6° | 65.0° |
| H5 | C0D | C0E | H8 | 72.9° | 175.0° |
| H6 | C0D | C0E | H7 | 166.5° | 55.1° |
| H6 | C0D | C0E | H8 | 48.1° | 64.9° |
| H10 | C0O | C0P | H11 | 0.1° | 0.1° |
| H12 | CAY | CAZ | H13 | 0.6° | 0.0° |
| H15 | CAK | CAL | H16 | 0.0° | 0.1° |
| H16 | CAL | CAM | H17 | 0.1° | 0.1° |
