YUN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAN | CAO | sing | 1.53Å | 1.54Å | |
| CAO | CAW | sing | 1.51Å | 1.52Å | |
| CAW | OAC | doub | 1.21Å | 1.20Å | |
| CAW | NAS | sing | 1.35Å | 1.47Å | |
| NAS | CAZ | sing | 1.40Å | 1.47Å | |
| CAF | CAI | doub | 1.38Å | 1.40Å | Aromatic |
| CAF | CAH | sing | 1.38Å | 1.40Å | Aromatic |
| CAI | CAY | sing | 1.39Å | 1.38Å | Aromatic |
| CAH | CAX | doub | 1.38Å | 1.38Å | Aromatic |
| CAZ | CAM | doub | 1.38Å | 1.42Å | Aromatic |
| CAZ | CAJ | sing | 1.40Å | 1.43Å | Aromatic |
| CAM | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| CAY | NAT | sing | 1.40Å | 1.45Å | |
| CAY | CAL | doub | 1.39Å | 1.40Å | Aromatic |
| NAT | C6 | sing | 1.38Å | 1.46Å | |
| CAX | CAL | sing | 1.38Å | 1.40Å | Aromatic |
| CAX | BR | sing | 1.89Å | 1.93Å | |
| CAJ | CAK | doub | 1.36Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.42Å | 1.44Å | Aromatic |
| C5 | C4 | sing | 1.42Å | 1.39Å | Aromatic |
| C6 | N1 | sing | 1.33Å | 1.34Å | Aromatic |
| CAK | C4 | sing | 1.40Å | 1.45Å | Aromatic |
| C4 | N3 | doub | 1.34Å | 1.38Å | Aromatic |
| N1 | C2 | doub | 1.32Å | 1.39Å | Aromatic |
| N3 | C2 | sing | 1.31Å | 1.34Å | Aromatic |
| CAL | H1 | sing | 1.08Å | 1.08Å | |
| CAH | H2 | sing | 1.08Å | 1.08Å | |
| CAF | H3 | sing | 1.08Å | 1.08Å | |
| CAI | H4 | sing | 1.08Å | 1.08Å | |
| NAT | H5 | sing | 0.97Å | 1.00Å | |
| CAM | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| CAK | H8 | sing | 1.08Å | 1.08Å | |
| CAJ | H9 | sing | 1.08Å | 1.08Å | |
| NAS | H10 | sing | 0.97Å | 1.00Å | |
| CAO | H11 | sing | 1.09Å | 1.10Å | |
| CAO | H12 | sing | 1.09Å | 1.10Å | |
| CAN | H13 | sing | 1.09Å | 1.10Å | |
| CAN | H14 | sing | 1.09Å | 1.10Å | |
| CAN | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAN | CAO | CAW | 116.9° | 109.4° |
| CAN | CAO | H11 | 107.6° | 109.5° |
| CAN | CAO | H12 | 107.6° | 109.5° |
| CAO | CAN | H13 | 109.5° | 109.5° |
| CAO | CAN | H14 | 109.5° | 109.5° |
| CAO | CAN | H15 | 109.4° | 109.4° |
| CAO | CAW | OAC | 117.5° | 120.0° |
| CAO | CAW | NAS | 120.8° | 120.0° |
| CAW | CAO | H11 | 107.6° | 109.4° |
| CAW | CAO | H12 | 107.6° | 109.5° |
| OAC | CAW | NAS | 121.7° | 120.0° |
| CAW | NAS | CAZ | 123.7° | 120.0° |
| CAW | NAS | H10 | 118.2° | 120.0° |
| NAS | CAZ | CAM | 120.3° | 119.7° |
| NAS | CAZ | CAJ | 120.8° | 119.7° |
| CAZ | NAS | H10 | 118.1° | 120.0° |
| CAI | CAF | CAH | 119.7° | 120.1° |
| CAF | CAI | CAY | 120.3° | 120.0° |
| CAI | CAF | H3 | 120.2° | 119.9° |
| CAF | CAI | H4 | 119.8° | 120.0° |
| CAF | CAH | CAX | 120.0° | 120.1° |
| CAF | CAH | H2 | 120.1° | 119.9° |
| CAH | CAF | H3 | 120.1° | 120.0° |
| CAI | CAY | NAT | 120.7° | 120.1° |
| CAI | CAY | CAL | 119.5° | 119.9° |
| CAY | CAI | H4 | 119.9° | 120.1° |
| CAH | CAX | CAL | 120.3° | 120.0° |
| CAH | CAX | BR | 121.5° | 119.9° |
| CAX | CAH | H2 | 120.0° | 119.9° |
| CAM | CAZ | CAJ | 118.9° | 120.6° |
| CAZ | CAM | C5 | 120.6° | 119.4° |
| CAZ | CAM | H6 | 119.7° | 120.3° |
| CAZ | CAJ | CAK | 120.2° | 121.0° |
| CAZ | CAJ | H9 | 119.9° | 119.5° |
| CAM | C5 | C6 | 120.3° | 122.1° |
| CAM | C5 | C4 | 120.6° | 119.7° |
| C5 | CAM | H6 | 119.7° | 120.3° |
| NAT | CAY | CAL | 119.8° | 120.1° |
| CAY | NAT | C6 | 122.7° | 120.0° |
| CAY | NAT | H5 | 118.6° | 120.0° |
| CAY | CAL | CAX | 120.2° | 120.0° |
| CAY | CAL | H1 | 119.9° | 120.0° |
| NAT | C6 | C5 | 119.7° | 120.9° |
| NAT | C6 | N1 | 121.7° | 120.9° |
| C6 | NAT | H5 | 118.7° | 120.0° |
| CAL | CAX | BR | 118.2° | 120.0° |
| CAX | CAL | H1 | 119.9° | 120.0° |
| CAJ | CAK | C4 | 120.6° | 119.8° |
| CAJ | CAK | H8 | 119.7° | 120.1° |
| CAK | CAJ | H9 | 119.9° | 119.5° |
| C6 | C5 | C4 | 119.1° | 118.2° |
| C5 | C6 | N1 | 118.6° | 118.2° |
| C5 | C4 | CAK | 119.0° | 119.5° |
| C5 | C4 | N3 | 119.7° | 118.6° |
| C6 | N1 | C2 | 121.4° | 121.5° |
| CAK | C4 | N3 | 121.2° | 121.8° |
| C4 | CAK | H8 | 119.7° | 120.1° |
| C4 | N3 | C2 | 120.8° | 120.5° |
| N1 | C2 | N3 | 120.5° | 123.0° |
| N1 | C2 | H7 | 119.7° | 118.5° |
| N3 | C2 | H7 | 119.7° | 118.6° |
| H11 | CAO | H12 | 109.4° | 109.5° |
| H13 | CAN | H14 | 109.5° | 109.5° |
| H13 | CAN | H15 | 109.4° | 109.5° |
| H14 | CAN | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAN | CAO | CAW | H11 | 121.1° | 120.0° |
| CAN | CAO | CAW | H12 | 121.1° | 120.0° |
| CAN | CAO | CAW | OAC | 60.0° | 0.0° |
| CAN | CAO | CAW | NAS | 119.8° | 180.0° |
| CAN | CAO | H11 | H12 | 116.6° | 120.0° |
| CAO | CAN | H13 | H14 | 120.0° | 120.0° |
| CAO | CAN | H13 | H15 | 120.0° | 120.0° |
| CAO | CAN | H14 | H15 | 120.0° | 119.9° |
| CAO | CAW | OAC | NAS | 179.8° | 179.9° |
| CAO | CAW | NAS | CAZ | 179.6° | 175.8° |
| CAO | CAW | NAS | H10 | 0.4° | 4.2° |
| CAW | CAO | H11 | H12 | 116.6° | 120.0° |
| CAW | CAO | CAN | H13 | 180.0° | 60.0° |
| CAW | CAO | CAN | H14 | 60.0° | 60.0° |
| CAW | CAO | CAN | H15 | 60.0° | 180.0° |
| OAC | CAW | NAS | CAZ | 0.6° | 4.3° |
| OAC | CAW | NAS | H10 | 179.4° | 175.8° |
| OAC | CAW | CAO | H11 | 179.0° | 120.0° |
| OAC | CAW | CAO | H12 | 61.1° | 119.9° |
| CAW | NAS | CAZ | H10 | 180.0° | 179.9° |
| CAW | NAS | CAZ | CAM | 29.4° | 35.3° |
| CAW | NAS | CAZ | CAJ | 150.4° | 144.8° |
| NAS | CAW | CAO | H11 | 1.3° | 60.0° |
| NAS | CAW | CAO | H12 | 119.1° | 60.0° |
| NAS | CAZ | CAM | CAJ | 179.7° | 179.8° |
| NAS | CAZ | CAM | C5 | 179.7° | 179.9° |
| NAS | CAZ | CAJ | CAK | 179.8° | 180.0° |
| NAS | CAZ | CAM | H6 | 0.3° | 0.0° |
| NAS | CAZ | CAJ | H9 | 0.2° | 0.1° |
| CAI | CAF | CAH | H3 | 180.0° | 179.8° |
| CAF | CAI | CAY | H4 | 180.0° | 179.7° |
| CAI | CAF | CAH | CAX | 0.2° | 0.0° |
| CAF | CAI | CAY | NAT | 179.8° | 180.0° |
| CAF | CAI | CAY | CAL | 0.8° | 0.5° |
| CAI | CAF | CAH | H2 | 179.8° | 180.0° |
| CAH | CAF | CAI | CAY | 0.3° | 0.2° |
| CAF | CAH | CAX | H2 | 180.0° | 180.0° |
| CAF | CAH | CAX | CAL | 0.3° | 0.1° |
| CAF | CAH | CAX | BR | 180.0° | 180.0° |
| CAH | CAF | CAI | H4 | 179.6° | 180.0° |
| CAI | CAY | NAT | CAL | 179.4° | 179.5° |
| CAI | CAY | NAT | C6 | 149.0° | 145.0° |
| CAI | CAY | CAL | CAX | 0.8° | 0.4° |
| CAI | CAY | CAL | H1 | 179.2° | 179.7° |
| CAY | CAI | CAF | H3 | 179.6° | 180.0° |
| CAI | CAY | NAT | H5 | 31.0° | 35.0° |
| CAH | CAX | CAL | CAY | 0.2° | 0.2° |
| CAH | CAX | CAL | BR | 179.8° | 179.9° |
| CAH | CAX | CAL | H1 | 179.8° | 180.0° |
| CAX | CAH | CAF | H3 | 179.8° | 179.7° |
| CAZ | CAM | C5 | H6 | 180.0° | 179.9° |
| CAM | CAZ | CAJ | CAK | 0.1° | 0.2° |
| CAZ | CAM | C5 | C6 | 179.8° | 180.0° |
| CAZ | CAM | C5 | C4 | 0.1° | 0.0° |
| CAM | CAZ | CAJ | H9 | 179.9° | 179.9° |
| CAM | CAZ | NAS | H10 | 150.6° | 144.7° |
| CAJ | CAZ | CAM | C5 | 0.0° | 0.1° |
| CAZ | CAJ | CAK | H9 | 180.0° | 179.9° |
| CAZ | CAJ | CAK | C4 | 0.1° | 0.1° |
| CAJ | CAZ | CAM | H6 | 180.0° | 179.8° |
| CAZ | CAJ | CAK | H8 | 179.9° | 179.8° |
| CAJ | CAZ | NAS | H10 | 29.7° | 35.1° |
| CAM | C5 | C6 | NAT | 0.3° | 0.0° |
| CAM | C5 | C6 | C4 | 179.7° | 180.0° |
| CAM | C5 | C6 | N1 | 180.0° | 179.7° |
| CAM | C5 | C4 | CAK | 0.1° | 0.0° |
| CAM | C5 | C4 | N3 | 179.9° | 180.0° |
| CAY | NAT | C6 | H5 | 180.0° | 180.0° |
| NAT | CAY | CAL | CAX | 179.8° | 180.0° |
| CAY | NAT | C6 | C5 | 151.1° | 175.6° |
| CAY | NAT | C6 | N1 | 29.2° | 4.2° |
| NAT | CAY | CAL | H1 | 0.2° | 0.2° |
| NAT | CAY | CAI | H4 | 0.2° | 0.3° |
| CAL | CAY | NAT | C6 | 31.6° | 35.5° |
| CAY | CAL | CAX | H1 | 180.0° | 179.8° |
| CAY | CAL | CAX | BR | 179.5° | 179.8° |
| CAL | CAY | CAI | H4 | 179.2° | 179.8° |
| CAL | CAY | NAT | H5 | 148.4° | 144.6° |
| NAT | C6 | C5 | N1 | 179.8° | 179.8° |
| NAT | C6 | C5 | C4 | 180.0° | 180.0° |
| NAT | C6 | N1 | C2 | 179.9° | 180.0° |
| CAL | CAX | CAH | H2 | 179.7° | 179.9° |
| BR | CAX | CAL | H1 | 0.5° | 0.1° |
| BR | CAX | CAH | H2 | 0.0° | 0.0° |
| CAJ | CAK | C4 | C5 | 0.1° | 0.0° |
| CAJ | CAK | C4 | H8 | 180.0° | 180.0° |
| CAJ | CAK | C4 | N3 | 180.0° | 180.0° |
| C6 | C5 | C4 | CAK | 179.9° | 180.0° |
| C6 | C5 | C4 | N3 | 0.2° | 0.0° |
| C5 | C6 | N1 | C2 | 0.4° | 0.2° |
| C5 | C6 | NAT | H5 | 29.0° | 4.4° |
| C6 | C5 | CAM | H6 | 0.1° | 0.1° |
| C4 | C5 | C6 | N1 | 0.3° | 0.2° |
| C5 | C4 | CAK | N3 | 180.0° | 180.0° |
| C5 | C4 | N3 | C2 | 0.2° | 0.3° |
| C4 | C5 | CAM | H6 | 179.8° | 179.9° |
| C5 | C4 | CAK | H8 | 180.0° | 179.9° |
| C6 | N1 | C2 | N3 | 0.4° | 0.1° |
| N1 | C6 | NAT | H5 | 150.8° | 175.8° |
| C6 | N1 | C2 | H7 | 179.6° | 180.0° |
| CAK | C4 | N3 | C2 | 179.9° | 179.7° |
| C4 | CAK | CAJ | H9 | 180.0° | 180.0° |
| C4 | N3 | C2 | N1 | 0.3° | 0.3° |
| C4 | N3 | C2 | H7 | 179.7° | 179.7° |
| N3 | C4 | CAK | H8 | 0.0° | 0.1° |
| N1 | C2 | N3 | H7 | 180.0° | 179.9° |
| H2 | CAH | CAF | H3 | 0.2° | 0.2° |
| H3 | CAF | CAI | H4 | 0.4° | 0.3° |
| H8 | CAK | CAJ | H9 | 0.1° | 0.1° |
| H11 | CAO | CAN | H13 | 58.9° | NaN° |
| H11 | CAO | CAN | H14 | 61.1° | 59.9° |
| H11 | CAO | CAN | H15 | 178.9° | 60.0° |
| H12 | CAO | CAN | H13 | 58.9° | 59.9° |
| H12 | CAO | CAN | H14 | 178.9° | 180.0° |
| H12 | CAO | CAN | H15 | 61.1° | 60.0° |
| H13 | CAN | H14 | H15 | 120.0° | 120.0° |
