UNS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O0Q | C0K | doub | 1.21Å | 1.23Å | |
| C0E | C0D | sing | 1.53Å | 1.55Å | |
| C0E | N0H | sing | 1.46Å | 1.48Å | |
| C0D | O0B | sing | 1.43Å | 1.43Å | |
| 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 | 1.36Å | |
| O0B | C05 | sing | 1.36Å | 1.39Å | |
| C0P | C0O | doub | 1.35Å | 1.36Å | |
| C00 | C05 | doub | 1.39Å | 1.43Å | Aromatic |
| C00 | C01 | sing | 1.38Å | 1.41Å | Aromatic |
| F33 | C01 | sing | 1.35Å | 1.34Å | |
| C0N | C0O | sing | 1.42Å | 1.47Å | |
| C0N | O0S | doub | 1.22Å | 1.22Å | |
| C05 | C04 | sing | 1.39Å | 1.42Å | Aromatic |
| C01 | C02 | doub | 1.38Å | 1.41Å | Aromatic |
| C04 | O0A | sing | 1.36Å | 1.37Å | |
| C04 | C03 | doub | 1.38Å | 1.42Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.41Å | Aromatic |
| O0A | CAL | sing | 1.36Å | 1.45Å | |
| CAM | CAL | doub | 1.40Å | 1.39Å | Aromatic |
| CAM | CAH | sing | 1.36Å | 1.40Å | Aromatic |
| CAL | CAK | sing | 1.37Å | 1.41Å | Aromatic |
| C32 | CAH | sing | 1.51Å | 1.51Å | |
| CAH | CAI | doub | 1.40Å | 1.42Å | Aromatic |
| CAK | C31 | sing | 1.51Å | 1.51Å | |
| CAK | CAJ | doub | 1.41Å | 1.42Å | Aromatic |
| CAI | CAJ | sing | 1.42Å | 1.38Å | Aromatic |
| CAI | CAY | sing | 1.41Å | 1.46Å | Aromatic |
| CAJ | CBB | sing | 1.40Å | 1.44Å | Aromatic |
| CAY | CAZ | doub | 1.36Å | 1.37Å | Aromatic |
| CBB | CBA | doub | 1.39Å | 1.39Å | Aromatic |
| CAZ | CBA | sing | 1.41Å | 1.44Å | Aromatic |
| CBA | CBC | sing | 1.43Å | 1.52Å | |
| CBC | NBD | trip | 1.14Å | 1.16Å | |
| CAM | H1 | sing | 1.08Å | 1.08Å | |
| CAY | H2 | sing | 1.08Å | 1.08Å | |
| CAZ | H3 | sing | 1.08Å | 1.08Å | |
| CBB | H4 | sing | 1.08Å | 1.08Å | |
| C0P | H5 | sing | 1.08Å | 1.08Å | |
| C00 | H6 | sing | 1.08Å | 1.08Å | |
| C0D | H7 | sing | 1.09Å | 1.10Å | |
| C0D | H8 | sing | 1.09Å | 1.10Å | |
| C0E | H9 | sing | 1.09Å | 1.10Å | |
| C0E | H10 | sing | 1.09Å | 1.10Å | |
| C0O | H11 | sing | 1.08Å | 1.08Å | |
| N0M | H12 | sing | 0.97Å | 1.00Å | |
| C02 | H13 | sing | 1.08Å | 1.08Å | |
| C03 | H14 | sing | 1.08Å | 1.08Å | |
| C31 | H15 | sing | 1.09Å | 1.10Å | |
| C31 | H16 | sing | 1.09Å | 1.10Å | |
| C31 | H17 | sing | 1.09Å | 1.10Å | |
| C32 | H18 | sing | 1.09Å | 1.10Å | |
| C32 | H19 | sing | 1.09Å | 1.10Å | |
| C32 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O0Q | C0K | N0H | 124.4° | 119.5° |
| O0Q | C0K | N0M | 119.7° | 119.6° |
| C0D | C0E | N0H | 114.6° | 109.4° |
| C0E | C0D | O0B | 107.8° | 109.5° |
| C0E | C0D | H7 | 109.9° | 109.4° |
| C0E | C0D | H8 | 109.9° | 109.4° |
| C0D | C0E | H9 | 108.2° | 109.5° |
| C0D | C0E | H10 | 108.2° | 109.4° |
| C0E | N0H | C0K | 124.6° | 119.7° |
| C0E | N0H | C0P | 114.0° | 119.7° |
| N0H | C0E | H9 | 108.2° | 109.5° |
| N0H | C0E | H10 | 108.2° | 109.5° |
| C0D | O0B | C05 | 126.3° | 116.9° |
| O0B | C0D | H7 | 109.9° | 109.5° |
| O0B | C0D | H8 | 109.9° | 109.5° |
| N0H | C0K | N0M | 115.9° | 120.9° |
| C0K | N0H | C0P | 121.4° | 120.7° |
| C0K | N0M | C0N | 127.6° | 120.3° |
| C0K | N0M | H12 | 116.2° | 119.9° |
| N0H | C0P | C0O | 120.3° | 119.7° |
| N0H | C0P | H5 | 119.9° | 120.2° |
| N0M | C0N | C0O | 115.7° | 119.4° |
| N0M | C0N | O0S | 120.8° | 120.3° |
| C0N | N0M | H12 | 116.2° | 119.8° |
| O0B | C05 | C00 | 127.0° | 120.1° |
| O0B | C05 | C04 | 114.8° | 120.0° |
| C0P | C0O | C0N | 119.1° | 119.1° |
| C0O | C0P | H5 | 119.8° | 120.2° |
| C0P | C0O | H11 | 120.4° | 120.5° |
| C05 | C00 | C01 | 120.2° | 120.0° |
| C00 | C05 | C04 | 118.2° | 119.9° |
| C05 | C00 | H6 | 119.9° | 120.0° |
| C00 | C01 | F33 | 118.8° | 120.0° |
| C00 | C01 | C02 | 121.1° | 120.1° |
| C01 | C00 | H6 | 119.9° | 120.0° |
| F33 | C01 | C02 | 120.1° | 119.9° |
| C0O | C0N | O0S | 123.5° | 120.3° |
| C0N | C0O | H11 | 120.5° | 120.4° |
| C05 | C04 | O0A | 119.2° | 120.0° |
| C05 | C04 | C03 | 121.3° | 119.9° |
| C01 | C02 | C03 | 119.4° | 120.1° |
| C01 | C02 | H13 | 120.3° | 120.0° |
| O0A | C04 | C03 | 119.5° | 120.1° |
| C04 | O0A | CAL | 124.3° | 118.0° |
| C04 | C03 | C02 | 119.8° | 120.0° |
| C04 | C03 | H14 | 120.1° | 120.0° |
| C03 | C02 | H13 | 120.3° | 119.9° |
| C02 | C03 | H14 | 120.1° | 120.0° |
| O0A | CAL | CAM | 120.6° | 119.6° |
| O0A | CAL | CAK | 120.9° | 119.6° |
| CAL | CAM | CAH | 120.0° | 120.9° |
| CAM | CAL | CAK | 118.5° | 120.8° |
| CAL | CAM | H1 | 120.0° | 119.5° |
| CAM | CAH | C32 | 118.0° | 120.1° |
| CAM | CAH | CAI | 121.7° | 119.9° |
| CAH | CAM | H1 | 120.0° | 119.6° |
| CAL | CAK | C31 | 121.7° | 120.2° |
| CAL | CAK | CAJ | 121.3° | 119.6° |
| C32 | CAH | CAI | 120.3° | 120.1° |
| CAH | C32 | H18 | 109.5° | 109.5° |
| CAH | C32 | H19 | 109.5° | 109.5° |
| CAH | C32 | H20 | 109.5° | 109.4° |
| CAH | CAI | CAJ | 117.9° | 119.4° |
| CAH | CAI | CAY | 122.3° | 121.0° |
| C31 | CAK | CAJ | 116.9° | 120.2° |
| CAK | C31 | H15 | 109.5° | 109.5° |
| CAK | C31 | H16 | 109.5° | 109.5° |
| CAK | C31 | H17 | 109.5° | 109.5° |
| CAK | CAJ | CAI | 120.5° | 119.4° |
| CAK | CAJ | CBB | 119.4° | 121.1° |
| CAJ | CAI | CAY | 119.8° | 119.6° |
| CAI | CAJ | CBB | 120.1° | 119.5° |
| CAI | CAY | CAZ | 120.1° | 120.1° |
| CAI | CAY | H2 | 120.0° | 120.0° |
| CAJ | CBB | CBA | 119.9° | 119.4° |
| CAJ | CBB | H4 | 120.1° | 120.3° |
| CAY | CAZ | CBA | 119.7° | 120.8° |
| CAZ | CAY | H2 | 120.0° | 120.0° |
| CAY | CAZ | H3 | 120.1° | 119.6° |
| CBB | CBA | CAZ | 120.4° | 120.5° |
| CBB | CBA | CBC | 118.6° | 119.7° |
| CBA | CBB | H4 | 120.1° | 120.3° |
| CAZ | CBA | CBC | 120.9° | 119.7° |
| CBA | CAZ | H3 | 120.2° | 119.6° |
| CBA | CBC | NBD | 178.7° | 180.0° |
| H7 | C0D | H8 | 109.5° | 109.5° |
| H9 | C0E | H10 | 109.5° | 109.5° |
| H15 | C31 | H16 | 109.5° | 109.5° |
| H15 | C31 | H17 | 109.5° | 109.4° |
| H16 | C31 | H17 | 109.4° | 109.5° |
| H18 | C32 | H19 | 109.4° | 109.5° |
| H18 | C32 | H20 | 109.4° | 109.5° |
| H19 | C32 | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O0Q | C0K | N0H | C0E | 0.1° | 0.1° |
| O0Q | C0K | N0H | N0M | 180.0° | 180.0° |
| O0Q | C0K | N0H | C0P | 180.0° | 180.0° |
| O0Q | C0K | N0M | C0N | 180.0° | 179.7° |
| O0Q | C0K | N0M | H12 | 0.0° | 0.0° |
| C0D | C0E | N0H | H9 | 120.8° | 120.0° |
| C0D | C0E | N0H | H10 | 120.7° | 119.9° |
| C0E | C0D | O0B | H7 | 119.7° | 120.0° |
| C0E | C0D | O0B | H8 | 119.7° | 120.0° |
| C0D | C0E | N0H | C0K | 69.6° | 90.0° |
| C0D | C0E | N0H | C0P | 110.5° | 90.0° |
| C0E | C0D | O0B | C05 | 176.6° | 180.0° |
| C0E | C0D | H7 | H8 | 120.8° | 119.9° |
| C0D | C0E | H9 | H10 | 117.7° | 120.0° |
| N0H | C0E | C0D | O0B | 49.2° | 65.0° |
| C0E | N0H | C0K | C0P | 179.9° | 179.9° |
| C0E | N0H | C0K | N0M | 179.9° | 180.0° |
| C0E | N0H | C0P | C0O | 179.9° | 180.0° |
| C0E | N0H | C0P | H5 | 0.1° | 0.3° |
| N0H | C0E | C0D | H7 | 70.5° | 175.0° |
| N0H | C0E | C0D | H8 | 168.9° | 55.0° |
| N0H | C0E | H9 | H10 | 117.6° | 120.0° |
| C0D | O0B | C05 | C00 | 0.4° | 0.0° |
| C0D | O0B | C05 | C04 | 179.3° | 180.0° |
| O0B | C0D | H7 | H8 | 120.8° | 120.1° |
| O0B | C0D | C0E | H9 | 71.6° | 175.0° |
| O0B | C0D | C0E | H10 | 169.9° | 55.0° |
| N0H | C0K | N0M | C0N | 0.1° | 0.3° |
| C0K | N0H | C0P | C0O | 0.0° | 0.0° |
| C0K | N0H | C0P | H5 | 180.0° | 179.7° |
| C0K | N0H | C0E | H9 | 169.6° | 30.0° |
| C0K | N0H | C0E | H10 | 51.1° | 150.0° |
| N0H | C0K | N0M | H12 | 179.9° | 180.0° |
| N0M | C0K | N0H | C0P | 0.0° | 0.0° |
| C0K | N0M | C0N | H12 | 180.0° | 179.7° |
| C0K | N0M | C0N | C0O | 0.1° | 0.6° |
| C0K | N0M | C0N | O0S | 179.9° | 180.0° |
| N0H | C0P | C0O | H5 | 180.0° | 179.7° |
| N0H | C0P | C0O | C0N | 0.0° | 0.3° |
| C0P | N0H | C0E | H9 | 10.3° | 150.0° |
| C0P | N0H | C0E | H10 | 128.8° | 29.9° |
| N0H | C0P | C0O | H11 | 180.0° | 179.8° |
| N0M | C0N | C0O | C0P | 0.0° | 0.6° |
| N0M | C0N | C0O | O0S | 180.0° | 179.5° |
| N0M | C0N | C0O | H11 | 180.0° | 179.5° |
| O0B | C05 | C00 | C04 | 179.6° | 180.0° |
| O0B | C05 | C00 | C01 | 179.9° | 179.9° |
| O0B | C05 | C04 | O0A | 0.7° | 0.0° |
| O0B | C05 | C04 | C03 | 179.8° | 180.0° |
| O0B | C05 | C00 | H6 | 0.1° | 0.3° |
| C05 | O0B | C0D | H7 | 63.7° | 60.0° |
| C05 | O0B | C0D | H8 | 56.9° | 60.0° |
| C0P | C0O | C0N | H11 | 180.0° | 180.0° |
| C0P | C0O | C0N | O0S | 180.0° | 180.0° |
| C05 | C00 | C01 | H6 | 180.0° | 179.8° |
| C05 | C00 | C01 | F33 | 179.9° | 180.0° |
| C05 | C00 | C01 | C02 | 0.1° | 0.0° |
| C00 | C05 | C04 | O0A | 179.6° | 180.0° |
| C00 | C05 | C04 | C03 | 0.6° | 0.0° |
| C00 | C01 | F33 | C02 | 179.8° | 179.9° |
| C01 | C00 | C05 | C04 | 0.3° | 0.0° |
| C00 | C01 | C02 | C03 | 0.1° | 0.0° |
| C00 | C01 | C02 | H13 | 179.9° | 180.0° |
| F33 | C01 | C02 | C03 | 179.9° | 179.9° |
| F33 | C01 | C00 | H6 | 0.1° | 0.2° |
| F33 | C01 | C02 | H13 | 0.1° | 0.1° |
| C0N | C0O | C0P | H5 | 180.0° | 180.0° |
| C0O | C0N | N0M | H12 | 179.9° | 179.8° |
| O0S | C0N | C0O | H11 | 0.0° | 0.0° |
| O0S | C0N | N0M | H12 | 0.0° | 0.3° |
| C05 | C04 | O0A | C03 | 179.1° | 180.0° |
| C05 | C04 | C03 | C02 | 0.6° | 0.0° |
| C05 | C04 | O0A | CAL | 109.7° | 85.6° |
| C04 | C05 | C00 | H6 | 179.7° | 179.7° |
| C05 | C04 | C03 | H14 | 179.4° | 179.9° |
| C01 | C02 | C03 | C04 | 0.4° | 0.0° |
| C01 | C02 | C03 | H13 | 180.0° | 180.0° |
| C02 | C01 | C00 | H6 | 179.9° | 179.8° |
| C01 | C02 | C03 | H14 | 179.6° | 179.9° |
| O0A | C04 | C03 | C02 | 179.7° | 180.0° |
| C04 | O0A | CAL | CAM | 25.1° | 5.3° |
| C04 | O0A | CAL | CAK | 155.5° | 174.7° |
| O0A | C04 | C03 | H14 | 0.3° | 0.0° |
| C04 | C03 | C02 | H14 | 180.0° | 179.9° |
| C03 | C04 | O0A | CAL | 71.2° | 94.4° |
| C04 | C03 | C02 | H13 | 179.6° | 179.9° |
| O0A | CAL | CAM | CAK | 179.4° | 180.0° |
| O0A | CAL | CAM | CAH | 179.7° | 179.9° |
| O0A | CAL | CAK | C31 | 0.5° | 0.1° |
| O0A | CAL | CAK | CAJ | 179.7° | 180.0° |
| O0A | CAL | CAM | H1 | 0.4° | 0.0° |
| CAL | CAM | CAH | H1 | 180.0° | 179.9° |
| CAL | CAM | CAH | C32 | 180.0° | 179.8° |
| CAL | CAM | CAH | CAI | 0.1° | 0.1° |
| CAM | CAL | CAK | C31 | 179.9° | 180.0° |
| CAM | CAL | CAK | CAJ | 0.3° | 0.0° |
| CAH | CAM | CAL | CAK | 0.3° | 0.0° |
| CAM | CAH | C32 | CAI | 179.9° | 179.8° |
| CAM | CAH | CAI | CAJ | 0.1° | 0.1° |
| CAM | CAH | CAI | CAY | 179.9° | 180.0° |
| CAM | CAH | C32 | H18 | 89.9° | 90.3° |
| CAM | CAH | C32 | H19 | 150.1° | 29.8° |
| CAM | CAH | C32 | H20 | 30.1° | 149.7° |
| CAL | CAK | C31 | CAJ | 179.7° | 180.0° |
| CAL | CAK | CAJ | CAI | 0.3° | 0.0° |
| CAL | CAK | CAJ | CBB | 179.7° | 180.0° |
| CAK | CAL | CAM | H1 | 179.7° | 179.9° |
| CAL | CAK | C31 | H15 | 89.8° | 90.1° |
| CAL | CAK | C31 | H16 | 150.1° | 29.9° |
| CAL | CAK | C31 | H17 | 30.2° | 150.0° |
| C32 | CAH | CAI | CAJ | 179.9° | 179.7° |
| C32 | CAH | CAI | CAY | 0.0° | 0.2° |
| C32 | CAH | CAM | H1 | 0.0° | 0.1° |
| CAH | C32 | H18 | H19 | 120.0° | 120.0° |
| CAH | C32 | H18 | H20 | 120.0° | 120.0° |
| CAH | C32 | H19 | H20 | 120.0° | 119.9° |
| CAH | CAI | CAJ | CAK | 0.1° | 0.1° |
| CAH | CAI | CAJ | CAY | 179.9° | 180.0° |
| CAH | CAI | CAJ | CBB | 179.9° | 180.0° |
| CAH | CAI | CAY | CAZ | 179.9° | 180.0° |
| CAI | CAH | CAM | H1 | 179.9° | 180.0° |
| CAH | CAI | CAY | H2 | 0.1° | 0.0° |
| CAI | CAH | C32 | H18 | 89.9° | 89.9° |
| CAI | CAH | C32 | H19 | 30.0° | 150.0° |
| CAI | CAH | C32 | H20 | 150.1° | 30.1° |
| C31 | CAK | CAJ | CAI | 180.0° | 180.0° |
| C31 | CAK | CAJ | CBB | 0.0° | 0.0° |
| CAK | C31 | H15 | H16 | 120.0° | 120.0° |
| CAK | C31 | H15 | H17 | 120.0° | 120.0° |
| CAK | C31 | H16 | H17 | 120.0° | 120.1° |
| CAK | CAJ | CAI | CBB | 180.0° | 180.0° |
| CAK | CAJ | CAI | CAY | 179.8° | 180.0° |
| CAK | CAJ | CBB | CBA | 179.9° | 179.9° |
| CAK | CAJ | CBB | H4 | 0.1° | 0.0° |
| CAJ | CAK | C31 | H15 | 89.9° | 89.9° |
| CAJ | CAK | C31 | H16 | 30.1° | 150.0° |
| CAJ | CAK | C31 | H17 | 150.1° | 30.0° |
| CAJ | CAI | CAY | CAZ | 0.2° | 0.1° |
| CAI | CAJ | CBB | CBA | 0.1° | 0.1° |
| CAJ | CAI | CAY | H2 | 179.8° | 180.0° |
| CAI | CAJ | CBB | H4 | 179.9° | 180.0° |
| CAY | CAI | CAJ | CBB | 0.2° | 0.0° |
| CAI | CAY | CAZ | H2 | 180.0° | 179.9° |
| CAI | CAY | CAZ | CBA | 0.1° | 0.1° |
| CAI | CAY | CAZ | H3 | 180.0° | 179.9° |
| CAJ | CBB | CBA | H4 | 180.0° | 179.9° |
| CAJ | CBB | CBA | CAZ | 0.0° | 0.1° |
| CAJ | CBB | CBA | CBC | 180.0° | 179.9° |
| CAY | CAZ | CBA | CBB | 0.0° | 0.0° |
| CAY | CAZ | CBA | H3 | 180.0° | 180.0° |
| CAY | CAZ | CBA | CBC | 180.0° | 180.0° |
| CBB | CBA | CAZ | CBC | 180.0° | 180.0° |
| CBB | CBA | CBC | NBD | 0.9° | 65.3° |
| CBB | CBA | CAZ | H3 | 180.0° | 180.0° |
| CAZ | CBA | CBC | NBD | 179.0° | 114.7° |
| CBA | CAZ | CAY | H2 | 179.9° | 180.0° |
| CAZ | CBA | CBB | H4 | 180.0° | 180.0° |
| CBC | CBA | CAZ | H3 | 0.0° | 0.0° |
| CBC | CBA | CBB | H4 | 0.0° | 0.0° |
| H2 | CAY | CAZ | H3 | 0.1° | 0.0° |
| H5 | C0P | C0O | H11 | 0.0° | 0.0° |
| H7 | C0D | C0E | H9 | 168.7° | 55.0° |
| H7 | C0D | C0E | H10 | 50.2° | 65.1° |
| H8 | C0D | C0E | H9 | 48.2° | 64.9° |
| H8 | C0D | C0E | H10 | 70.4° | 175.0° |
| H13 | C02 | C03 | H14 | 0.4° | 0.0° |
| H15 | C31 | H16 | H17 | 120.0° | 119.9° |
| H18 | C32 | H19 | H20 | 120.0° | 120.0° |
