GYB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NBA | CAX | sing | 1.40Å | 1.49Å | |
| BR1 | CAY | sing | 1.89Å | 1.93Å | |
| CAX | CAY | doub | 1.39Å | 1.42Å | Aromatic |
| CAX | CAW | sing | 1.39Å | 1.38Å | Aromatic |
| CAY | CAV | sing | 1.38Å | 1.41Å | Aromatic |
| CAW | CAT | doub | 1.38Å | 1.42Å | Aromatic |
| CAV | CAU | doub | 1.40Å | 1.39Å | Aromatic |
| CAT | CAU | sing | 1.40Å | 1.40Å | Aromatic |
| CAU | CAM | sing | 1.48Å | 1.55Å | |
| NAI | CAH | sing | 1.46Å | 1.46Å | |
| NAI | CAJ | sing | 1.35Å | 1.48Å | |
| CAM | NAL | doub | 1.31Å | 1.46Å | |
| CAM | CAN | sing | 1.49Å | 1.56Å | |
| NAL | NAK | sing | 1.40Å | 1.42Å | |
| CAO | CAN | doub | 1.40Å | 1.45Å | Aromatic |
| CAO | CAP | sing | 1.38Å | 1.45Å | Aromatic |
| CAN | CAD | sing | 1.40Å | 1.41Å | Aromatic |
| CAJ | NAK | sing | 1.35Å | 1.48Å | |
| CAJ | OAS | doub | 1.22Å | 1.14Å | |
| NAK | CAB | sing | 1.46Å | 1.44Å | |
| OAQ | CAP | sing | 1.37Å | 1.39Å | |
| OAQ | CAR | sing | 1.44Å | 1.33Å | |
| CAP | CAF | doub | 1.39Å | 1.41Å | Aromatic |
| CAD | CAC | sing | 1.51Å | 1.54Å | |
| CAD | CAE | doub | 1.38Å | 1.46Å | Aromatic |
| CAB | CAC | sing | 1.53Å | 1.52Å | |
| CAB | CAA | sing | 1.53Å | 1.56Å | |
| CAR | OAG | sing | 1.44Å | 1.33Å | |
| CAF | CAE | sing | 1.39Å | 1.44Å | Aromatic |
| CAF | OAG | sing | 1.37Å | 1.39Å | |
| CAH | H1 | sing | 1.09Å | 1.10Å | |
| CAH | H2 | sing | 1.09Å | 1.10Å | |
| CAH | H3 | sing | 1.09Å | 1.10Å | |
| NAI | H4 | sing | 0.97Å | 1.00Å | |
| CAB | H6 | sing | 1.09Å | 1.10Å | |
| CAA | H7 | sing | 1.09Å | 1.10Å | |
| CAA | H8 | sing | 1.09Å | 1.10Å | |
| CAA | H9 | sing | 1.09Å | 1.10Å | |
| CAC | H10 | sing | 1.09Å | 1.10Å | |
| CAC | H11 | sing | 1.09Å | 1.10Å | |
| CAE | H12 | sing | 1.08Å | 1.08Å | |
| CAR | H13 | sing | 1.09Å | 1.10Å | |
| CAO | H14 | sing | 1.08Å | 1.08Å | |
| CAV | H16 | sing | 1.08Å | 1.08Å | |
| NBA | H17 | sing | 0.97Å | 1.00Å | |
| NBA | H18 | sing | 0.97Å | 1.00Å | |
| CAW | H19 | sing | 1.08Å | 1.08Å | |
| CAT | H20 | sing | 1.08Å | 1.08Å | |
| CAR | H5 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NBA | CAX | CAY | 120.4° | 119.9° |
| NBA | CAX | CAW | 120.1° | 119.9° |
| CAX | NBA | H17 | 109.5° | 120.0° |
| CAX | NBA | H18 | 109.5° | 120.0° |
| BR1 | CAY | CAX | 120.9° | 120.0° |
| BR1 | CAY | CAV | 119.3° | 120.0° |
| CAY | CAX | CAW | 119.5° | 120.1° |
| CAX | CAY | CAV | 119.8° | 120.0° |
| CAX | CAW | CAT | 120.3° | 120.1° |
| CAX | CAW | H19 | 119.8° | 120.0° |
| CAY | CAV | CAU | 121.0° | 119.9° |
| CAY | CAV | H16 | 119.5° | 120.0° |
| CAW | CAT | CAU | 120.6° | 119.9° |
| CAT | CAW | H19 | 119.8° | 119.9° |
| CAW | CAT | H20 | 119.7° | 120.0° |
| CAV | CAU | CAT | 118.7° | 119.9° |
| CAV | CAU | CAM | 118.3° | 120.0° |
| CAU | CAV | H16 | 119.5° | 120.0° |
| CAT | CAU | CAM | 123.0° | 120.1° |
| CAU | CAT | H20 | 119.7° | 120.0° |
| CAU | CAM | NAL | 107.0° | 120.4° |
| CAU | CAM | CAN | 112.5° | 120.6° |
| CAH | NAI | CAJ | 116.2° | 120.0° |
| NAI | CAH | H1 | 109.5° | 109.5° |
| NAI | CAH | H2 | 109.4° | 109.5° |
| NAI | CAH | H3 | 109.4° | 109.4° |
| CAH | NAI | H4 | 121.9° | 120.0° |
| NAI | CAJ | NAK | 124.0° | 120.0° |
| NAI | CAJ | OAS | 117.6° | 120.0° |
| CAJ | NAI | H4 | 121.9° | 120.0° |
| NAL | CAM | CAN | 114.9° | 119.0° |
| CAM | NAL | NAK | 118.3° | 119.6° |
| CAM | CAN | CAO | 116.1° | 120.1° |
| CAM | CAN | CAD | 124.9° | 120.3° |
| NAL | NAK | CAJ | 118.9° | 120.1° |
| NAL | NAK | CAB | 129.5° | 119.8° |
| CAN | CAO | CAP | 120.2° | 120.0° |
| CAO | CAN | CAD | 119.1° | 119.6° |
| CAN | CAO | H14 | 119.9° | 120.0° |
| CAO | CAP | OAQ | 133.2° | 131.3° |
| CAO | CAP | CAF | 120.4° | 120.1° |
| CAP | CAO | H14 | 119.9° | 120.0° |
| CAN | CAD | CAC | 124.1° | 119.5° |
| CAN | CAD | CAE | 120.7° | 120.2° |
| NAK | CAJ | OAS | 118.4° | 120.0° |
| CAJ | NAK | CAB | 111.6° | 120.1° |
| NAK | CAB | CAC | 111.2° | 110.6° |
| NAK | CAB | CAA | 109.4° | 109.2° |
| NAK | CAB | H6 | 109.6° | 109.3° |
| CAP | OAQ | CAR | 108.7° | 105.5° |
| OAQ | CAP | CAF | 106.4° | 108.6° |
| OAQ | CAR | OAG | 110.2° | 103.8° |
| OAQ | CAR | H13 | 109.3° | 110.6° |
| OAQ | CAR | H5 | 109.3° | 110.7° |
| CAP | CAF | CAE | 119.7° | 120.0° |
| CAP | CAF | OAG | 105.6° | 108.6° |
| CAC | CAD | CAE | 115.2° | 120.3° |
| CAD | CAC | CAB | 112.4° | 109.7° |
| CAD | CAC | H10 | 108.7° | 109.4° |
| CAD | CAC | H11 | 108.7° | 109.4° |
| CAD | CAE | CAF | 119.9° | 120.2° |
| CAD | CAE | H12 | 120.0° | 119.9° |
| CAC | CAB | CAA | 110.1° | 109.2° |
| CAC | CAB | H6 | 108.5° | 109.3° |
| CAB | CAC | H10 | 108.7° | 109.4° |
| CAB | CAC | H11 | 108.7° | 109.5° |
| CAA | CAB | H6 | 108.0° | 109.2° |
| CAB | CAA | H7 | 109.5° | 109.5° |
| CAB | CAA | H8 | 109.4° | 109.5° |
| CAB | CAA | H9 | 109.5° | 109.5° |
| CAR | OAG | CAF | 109.1° | 105.5° |
| OAG | CAR | H13 | 109.3° | 110.5° |
| OAG | CAR | H5 | 109.3° | 110.6° |
| CAE | CAF | OAG | 134.7° | 131.4° |
| CAF | CAE | H12 | 120.1° | 119.9° |
| H1 | CAH | H2 | 109.5° | 109.5° |
| H1 | CAH | H3 | 109.5° | 109.5° |
| H2 | CAH | H3 | 109.5° | 109.4° |
| H7 | CAA | H8 | 109.5° | 109.4° |
| H7 | CAA | H9 | 109.5° | 109.5° |
| H8 | CAA | H9 | 109.5° | 109.4° |
| H10 | CAC | H11 | 109.5° | 109.5° |
| H13 | CAR | H5 | 109.5° | 110.5° |
| H17 | NBA | H18 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NBA | CAX | CAY | BR1 | 0.4° | 0.0° |
| NBA | CAX | CAY | CAW | 179.9° | 180.0° |
| NBA | CAX | CAY | CAV | 180.0° | 180.0° |
| NBA | CAX | CAW | CAT | 179.4° | 179.7° |
| CAX | NBA | H17 | H18 | 120.0° | 179.9° |
| NBA | CAX | CAW | H19 | 0.6° | 0.0° |
| BR1 | CAY | CAX | CAV | 179.5° | 180.0° |
| BR1 | CAY | CAX | CAW | 179.5° | 180.0° |
| BR1 | CAY | CAV | CAU | 180.0° | 180.0° |
| BR1 | CAY | CAV | H16 | 0.0° | 0.0° |
| CAY | CAX | CAW | CAT | 0.5° | 0.3° |
| CAX | CAY | CAV | CAU | 0.4° | 0.0° |
| CAX | CAY | CAV | H16 | 179.6° | 180.0° |
| CAY | CAX | NBA | H17 | 180.0° | 0.0° |
| CAY | CAX | NBA | H18 | 60.0° | 180.0° |
| CAY | CAX | CAW | H19 | 179.5° | 180.0° |
| CAW | CAX | CAY | CAV | 0.0° | 0.0° |
| CAX | CAW | CAT | H19 | 180.0° | 179.7° |
| CAX | CAW | CAT | CAU | 1.5° | 0.6° |
| CAW | CAX | NBA | H17 | 0.1° | 180.0° |
| CAW | CAX | NBA | H18 | 120.0° | 0.0° |
| CAX | CAW | CAT | H20 | 178.5° | 180.0° |
| CAY | CAV | CAU | H16 | 180.0° | 179.9° |
| CAY | CAV | CAU | CAT | 1.4° | 0.3° |
| CAY | CAV | CAU | CAM | 179.7° | 180.0° |
| CAW | CAT | CAU | CAV | 1.9° | 0.6° |
| CAW | CAT | CAU | H20 | 180.0° | 179.4° |
| CAW | CAT | CAU | CAM | 179.9° | 179.7° |
| CAV | CAU | CAT | CAM | 178.2° | 179.7° |
| CAV | CAU | CAM | NAL | 116.9° | 0.1° |
| CAV | CAU | CAM | CAN | 115.9° | 179.8° |
| CAV | CAU | CAT | H20 | 178.0° | 180.0° |
| CAT | CAU | CAM | NAL | 61.2° | 179.7° |
| CAT | CAU | CAM | CAN | 65.9° | 0.1° |
| CAT | CAU | CAV | H16 | 178.6° | 179.7° |
| CAU | CAT | CAW | H19 | 178.5° | 179.7° |
| CAU | CAM | NAL | CAN | 125.7° | 179.9° |
| CAU | CAM | NAL | NAK | 174.0° | 178.4° |
| CAU | CAM | CAN | CAO | 4.8° | 50.8° |
| CAU | CAM | CAN | CAD | 175.6° | 130.6° |
| CAM | CAU | CAV | H16 | 0.3° | 0.1° |
| CAM | CAU | CAT | H20 | 0.1° | 0.4° |
| CAH | NAI | CAJ | H4 | 180.0° | 180.0° |
| CAH | NAI | CAJ | NAK | 180.0° | 179.9° |
| CAH | NAI | CAJ | OAS | 0.3° | 0.0° |
| NAI | CAH | H1 | H2 | 120.0° | 120.1° |
| NAI | CAH | H1 | H3 | 120.0° | 120.0° |
| NAI | CAH | H2 | H3 | 120.0° | 119.9° |
| NAI | CAJ | NAK | NAL | 0.6° | 0.3° |
| NAI | CAJ | NAK | OAS | 179.7° | 180.0° |
| NAI | CAJ | NAK | CAB | 179.9° | 180.0° |
| CAJ | NAI | CAH | H1 | 180.0° | 180.0° |
| CAJ | NAI | CAH | H2 | 60.0° | 59.9° |
| CAJ | NAI | CAH | H3 | 60.0° | 60.0° |
| NAL | CAM | CAN | CAO | 127.7° | 129.3° |
| NAL | CAM | CAN | CAD | 52.7° | 49.3° |
| CAM | NAL | NAK | CAJ | 122.2° | 105.9° |
| CAM | NAL | NAK | CAB | 58.4° | 74.4° |
| CAN | CAM | NAL | NAK | 60.3° | 1.4° |
| CAM | CAN | CAO | CAD | 179.6° | 178.6° |
| CAM | CAN | CAO | CAP | 179.6° | 177.9° |
| CAM | CAN | CAD | CAC | 0.1° | 2.8° |
| CAM | CAN | CAD | CAE | 180.0° | 177.5° |
| CAM | CAN | CAO | H14 | 0.4° | 2.1° |
| NAL | NAK | CAJ | CAB | 179.5° | 179.7° |
| NAL | NAK | CAJ | OAS | 179.7° | 179.8° |
| NAL | NAK | CAB | CAC | 63.8° | 44.0° |
| NAL | NAK | CAB | CAA | 58.1° | 76.3° |
| NAL | NAK | CAB | H6 | 176.3° | 164.3° |
| CAN | CAO | CAP | H14 | 180.0° | 180.0° |
| CAN | CAO | CAP | OAQ | 179.9° | 179.8° |
| CAN | CAO | CAP | CAF | 0.6° | 0.1° |
| CAO | CAN | CAD | CAC | 179.5° | 178.6° |
| CAO | CAN | CAD | CAE | 0.4° | 1.1° |
| CAP | CAO | CAN | CAD | 0.7° | 0.8° |
| CAO | CAP | OAQ | CAF | 179.5° | 179.8° |
| CAO | CAP | OAQ | CAR | 179.7° | 163.1° |
| CAO | CAP | CAF | CAE | 0.2° | 0.5° |
| CAO | CAP | CAF | OAG | 179.7° | 179.5° |
| CAN | CAD | CAC | CAE | 179.9° | 179.7° |
| CAN | CAD | CAC | CAB | 59.0° | 72.0° |
| CAN | CAD | CAE | CAF | 0.0° | 0.6° |
| CAN | CAD | CAC | H10 | 61.5° | 48.1° |
| CAN | CAD | CAC | H11 | 179.4° | 168.0° |
| CAN | CAD | CAE | H12 | 180.0° | 179.2° |
| CAD | CAN | CAO | H14 | 179.3° | 179.3° |
| CAJ | NAK | CAB | CAC | 116.8° | 136.3° |
| CAJ | NAK | CAB | CAA | 121.4° | 103.4° |
| NAK | CAJ | NAI | H4 | 0.0° | 0.0° |
| CAJ | NAK | CAB | H6 | 3.2° | 16.0° |
| OAS | CAJ | NAK | CAB | 0.2° | 0.0° |
| OAS | CAJ | NAI | H4 | 179.7° | 180.0° |
| NAK | CAB | CAC | CAD | 72.3° | 44.1° |
| NAK | CAB | CAC | CAA | 121.4° | 120.3° |
| NAK | CAB | CAC | H6 | 120.5° | 120.4° |
| NAK | CAB | CAA | H6 | 119.2° | 119.4° |
| NAK | CAB | CAA | H7 | 180.0° | 60.0° |
| NAK | CAB | CAA | H8 | 60.0° | 180.0° |
| NAK | CAB | CAA | H9 | 60.0° | 60.0° |
| NAK | CAB | CAC | H10 | 48.2° | 76.0° |
| NAK | CAB | CAC | H11 | 167.3° | 164.1° |
| CAP | OAQ | CAR | OAG | 0.2° | 27.1° |
| OAQ | CAP | CAF | CAE | 179.8° | 179.6° |
| OAQ | CAP | CAF | OAG | 0.1° | 0.3° |
| CAP | OAQ | CAR | H13 | 120.3° | 91.4° |
| OAQ | CAP | CAO | H14 | 0.1° | 0.2° |
| CAP | OAQ | CAR | H5 | 119.9° | 145.8° |
| CAR | OAQ | CAP | CAF | 0.2° | 17.1° |
| OAQ | CAR | OAG | H13 | 120.1° | 118.6° |
| OAQ | CAR | OAG | H5 | 120.1° | 118.7° |
| OAQ | CAR | OAG | CAF | 0.1° | 27.3° |
| OAQ | CAR | H13 | H5 | 119.7° | 122.9° |
| CAP | CAF | CAE | CAD | 0.1° | 0.2° |
| CAP | CAF | OAG | CAR | 0.0° | 17.5° |
| CAP | CAF | CAE | OAG | 179.8° | 179.9° |
| CAP | CAF | CAE | H12 | 179.9° | 179.9° |
| CAF | CAP | CAO | H14 | 179.4° | 179.9° |
| CAD | CAC | CAB | H10 | 120.5° | 120.1° |
| CAD | CAC | CAB | H11 | 120.5° | 120.0° |
| CAD | CAC | CAB | CAA | 49.2° | 164.4° |
| CAC | CAD | CAE | CAF | 179.9° | 179.0° |
| CAD | CAC | CAB | H6 | 167.2° | 76.3° |
| CAD | CAC | H10 | H11 | 118.7° | 119.9° |
| CAC | CAD | CAE | H12 | 0.1° | 1.1° |
| CAE | CAD | CAC | CAB | 121.1° | 108.3° |
| CAD | CAE | CAF | H12 | 180.0° | 179.9° |
| CAD | CAE | CAF | OAG | 180.0° | 179.9° |
| CAE | CAD | CAC | H10 | 118.5° | 131.6° |
| CAE | CAD | CAC | H11 | 0.7° | 11.7° |
| CAC | CAB | CAA | H6 | 118.3° | 119.4° |
| CAC | CAB | CAA | H7 | 57.5° | 178.9° |
| CAC | CAB | CAA | H8 | 62.5° | 58.9° |
| CAC | CAB | CAA | H9 | 177.5° | 61.1° |
| CAB | CAC | H10 | H11 | 118.6° | 120.0° |
| CAB | CAA | H7 | H8 | 120.0° | 120.0° |
| CAB | CAA | H7 | H9 | 120.0° | 120.1° |
| CAB | CAA | H8 | H9 | 120.0° | 120.0° |
| CAA | CAB | CAC | H10 | 169.6° | 44.3° |
| CAA | CAB | CAC | H11 | 71.3° | 75.7° |
| CAR | OAG | CAF | CAE | 179.8° | 162.4° |
| OAG | CAR | H13 | H5 | 119.6° | 122.7° |
| OAG | CAF | CAE | H12 | 0.1° | 0.0° |
| CAF | OAG | CAR | H13 | 120.2° | 91.3° |
| CAF | OAG | CAR | H5 | 120.0° | 146.0° |
| H1 | CAH | H2 | H3 | 120.0° | 120.0° |
| H1 | CAH | NAI | H4 | 0.0° | 0.0° |
| H2 | CAH | NAI | H4 | 120.0° | 120.0° |
| H3 | CAH | NAI | H4 | 120.0° | 120.1° |
| H6 | CAB | CAA | H7 | 60.8° | 59.4° |
| H6 | CAB | CAA | H8 | 179.2° | 60.5° |
| H6 | CAB | CAA | H9 | 59.2° | 179.5° |
| H6 | CAB | CAC | H10 | 72.3° | 163.7° |
| H6 | CAB | CAC | H11 | 46.7° | 43.7° |
| H7 | CAA | H8 | H9 | 120.0° | 120.0° |
| H19 | CAW | CAT | H20 | 1.5° | 0.3° |
