GAY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CBD | NBB | sing | 1.47Å | 1.50Å | |
| NBA | NBB | sing | 1.40Å | 1.33Å | Aromatic |
| NBA | CAZ | doub | 1.31Å | 1.32Å | Aromatic |
| NBB | CBC | sing | 1.35Å | 1.34Å | Aromatic |
| CAZ | CAY | sing | 1.41Å | 1.35Å | Aromatic |
| CBC | CAY | doub | 1.36Å | 1.35Å | Aromatic |
| CAY | CAT | sing | 1.48Å | 1.39Å | |
| CAT | CAU | doub | 1.39Å | 1.41Å | Aromatic |
| CAT | CAS | sing | 1.39Å | 1.44Å | Aromatic |
| CAM | CAL | sing | 1.51Å | 1.53Å | |
| FAX | CAS | sing | 1.35Å | 1.33Å | |
| CAU | CAV | sing | 1.38Å | 1.41Å | Aromatic |
| CAS | CAR | doub | 1.39Å | 1.44Å | Aromatic |
| CAV | CAW | doub | 1.38Å | 1.41Å | Aromatic |
| CAR | CAW | sing | 1.39Å | 1.40Å | Aromatic |
| CAR | NAQ | sing | 1.40Å | 1.38Å | |
| CAL | OAN | doub | 1.21Å | 1.22Å | |
| CAL | CAG | sing | 1.41Å | 1.36Å | |
| CAH | CAG | doub | 1.39Å | 1.35Å | Aromatic |
| CAH | CAI | sing | 1.40Å | 1.35Å | Aromatic |
| NAQ | CAO | sing | 1.35Å | 1.39Å | |
| CAG | NAE | sing | 1.39Å | 1.36Å | Aromatic |
| CAO | CAI | sing | 1.47Å | 1.39Å | |
| CAO | OAP | doub | 1.22Å | 1.24Å | |
| CAI | CAF | doub | 1.42Å | 1.36Å | Aromatic |
| NAE | CAF | sing | 1.37Å | 1.36Å | Aromatic |
| NAE | CAD | sing | 1.36Å | 1.42Å | Aromatic |
| CAF | CAA | sing | 1.40Å | 1.37Å | Aromatic |
| CAD | CAC | doub | 1.35Å | 1.38Å | Aromatic |
| CAA | CAB | doub | 1.38Å | 1.42Å | Aromatic |
| CAC | CAB | sing | 1.41Å | 1.40Å | Aromatic |
| CAB | OAJ | sing | 1.36Å | 1.38Å | |
| OAJ | CAK | sing | 1.43Å | 1.42Å | |
| CAM | H1 | sing | 1.09Å | 1.10Å | |
| CAM | H2 | sing | 1.09Å | 1.10Å | |
| CAM | H3 | sing | 1.09Å | 1.10Å | |
| CAH | H4 | sing | 1.08Å | 1.08Å | |
| CAD | H5 | sing | 1.08Å | 1.08Å | |
| CAC | H6 | sing | 1.08Å | 1.08Å | |
| CAK | H7 | sing | 1.09Å | 1.10Å | |
| CAK | H8 | sing | 1.09Å | 1.10Å | |
| CAK | H9 | sing | 1.09Å | 1.10Å | |
| CAA | H10 | sing | 1.08Å | 1.08Å | |
| NAQ | H11 | sing | 0.97Å | 1.00Å | |
| CAW | H12 | sing | 1.08Å | 1.08Å | |
| CAV | H13 | sing | 1.08Å | 1.08Å | |
| CAU | H14 | sing | 1.08Å | 1.08Å | |
| CBC | H15 | sing | 1.08Å | 1.08Å | |
| CAZ | H16 | sing | 1.08Å | 1.08Å | |
| CBD | H17 | sing | 1.09Å | 1.10Å | |
| CBD | H18 | sing | 1.09Å | 1.10Å | |
| CBD | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CBD | NBB | NBA | 121.8° | 125.9° |
| CBD | NBB | CBC | 129.6° | 125.9° |
| NBB | CBD | H17 | 109.5° | 109.5° |
| NBB | CBD | H18 | 109.5° | 109.5° |
| NBB | CBD | H19 | 109.5° | 109.5° |
| NBB | NBA | CAZ | 107.5° | 108.5° |
| NBA | NBB | CBC | 108.7° | 108.2° |
| NBA | CAZ | CAY | 109.4° | 108.1° |
| NBA | CAZ | H16 | 125.3° | 126.0° |
| NBB | CBC | CAY | 108.1° | 107.6° |
| NBB | CBC | H15 | 126.0° | 126.2° |
| CAZ | CAY | CBC | 106.4° | 107.6° |
| CAZ | CAY | CAT | 126.5° | 126.3° |
| CAY | CAZ | H16 | 125.3° | 125.9° |
| CBC | CAY | CAT | 127.0° | 126.2° |
| CAY | CBC | H15 | 125.9° | 126.2° |
| CAY | CAT | CAU | 119.8° | 120.1° |
| CAY | CAT | CAS | 123.4° | 120.0° |
| CAU | CAT | CAS | 116.7° | 119.8° |
| CAT | CAU | CAV | 121.0° | 120.0° |
| CAT | CAU | H14 | 119.5° | 120.0° |
| CAT | CAS | FAX | 117.7° | 120.1° |
| CAT | CAS | CAR | 122.6° | 119.8° |
| CAM | CAL | OAN | 116.2° | 120.0° |
| CAM | CAL | CAG | 120.2° | 120.0° |
| CAL | CAM | H1 | 109.5° | 109.5° |
| CAL | CAM | H2 | 109.4° | 109.5° |
| CAL | CAM | H3 | 109.4° | 109.5° |
| FAX | CAS | CAR | 119.6° | 120.1° |
| CAU | CAV | CAW | 121.4° | 120.3° |
| CAU | CAV | H13 | 119.3° | 119.9° |
| CAV | CAU | H14 | 119.5° | 120.0° |
| CAS | CAR | CAW | 117.9° | 119.9° |
| CAS | CAR | NAQ | 121.2° | 120.0° |
| CAV | CAW | CAR | 120.3° | 120.2° |
| CAV | CAW | H12 | 119.8° | 119.9° |
| CAW | CAV | H13 | 119.3° | 119.9° |
| CAW | CAR | NAQ | 120.6° | 120.1° |
| CAR | CAW | H12 | 119.8° | 119.9° |
| CAR | NAQ | CAO | 123.7° | 120.0° |
| CAR | NAQ | H11 | 118.1° | 120.0° |
| OAN | CAL | CAG | 122.7° | 120.0° |
| CAL | CAG | CAH | 126.6° | 125.7° |
| CAL | CAG | NAE | 125.8° | 125.7° |
| CAG | CAH | CAI | 109.2° | 107.6° |
| CAH | CAG | NAE | 107.5° | 108.7° |
| CAG | CAH | H4 | 125.4° | 126.2° |
| CAH | CAI | CAO | 124.7° | 126.5° |
| CAH | CAI | CAF | 107.5° | 107.2° |
| CAI | CAH | H4 | 125.4° | 126.2° |
| NAQ | CAO | CAI | 118.4° | 120.0° |
| NAQ | CAO | OAP | 121.4° | 120.0° |
| CAO | NAQ | H11 | 118.1° | 120.0° |
| CAG | NAE | CAF | 108.1° | 108.5° |
| CAG | NAE | CAD | 129.9° | 131.0° |
| CAI | CAO | OAP | 119.7° | 120.0° |
| CAO | CAI | CAF | 127.7° | 126.4° |
| CAI | CAF | NAE | 107.7° | 108.1° |
| CAI | CAF | CAA | 133.9° | 131.8° |
| CAF | NAE | CAD | 122.0° | 120.4° |
| NAE | CAF | CAA | 118.4° | 120.2° |
| NAE | CAD | CAC | 118.9° | 121.0° |
| NAE | CAD | H5 | 120.5° | 119.6° |
| CAF | CAA | CAB | 122.2° | 119.2° |
| CAF | CAA | H10 | 118.9° | 120.4° |
| CAD | CAC | CAB | 120.5° | 120.1° |
| CAC | CAD | H5 | 120.6° | 119.5° |
| CAD | CAC | H6 | 119.7° | 120.0° |
| CAA | CAB | CAC | 118.0° | 119.1° |
| CAA | CAB | OAJ | 125.8° | 120.4° |
| CAB | CAA | H10 | 118.9° | 120.4° |
| CAC | CAB | OAJ | 116.2° | 120.5° |
| CAB | CAC | H6 | 119.8° | 119.9° |
| CAB | OAJ | CAK | 120.6° | 117.0° |
| OAJ | CAK | H7 | 109.5° | 109.5° |
| OAJ | CAK | H8 | 109.4° | 109.5° |
| OAJ | CAK | H9 | 109.5° | 109.5° |
| H1 | CAM | H2 | 109.5° | 109.5° |
| H1 | CAM | H3 | 109.5° | 109.5° |
| H2 | CAM | H3 | 109.5° | 109.5° |
| H7 | CAK | H8 | 109.5° | 109.5° |
| H7 | CAK | H9 | 109.4° | 109.5° |
| H8 | CAK | H9 | 109.5° | 109.5° |
| H17 | CBD | H18 | 109.4° | 109.5° |
| H17 | CBD | H19 | 109.5° | 109.5° |
| H18 | CBD | H19 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CBD | NBB | NBA | CBC | 179.8° | 179.9° |
| CBD | NBB | NBA | CAZ | 179.7° | 180.0° |
| CBD | NBB | CBC | CAY | 179.2° | 179.8° |
| CBD | NBB | CBC | H15 | 0.8° | 0.2° |
| NBB | CBD | H17 | H18 | 120.0° | 120.0° |
| NBB | CBD | H17 | H19 | 120.0° | 120.0° |
| NBB | CBD | H18 | H19 | 120.0° | 120.0° |
| NBB | NBA | CAZ | CAY | 0.3° | 0.1° |
| NBA | NBB | CBC | CAY | 1.0° | 0.1° |
| NBA | NBB | CBC | H15 | 179.0° | 179.9° |
| NBB | NBA | CAZ | H16 | 179.7° | 179.8° |
| NBA | NBB | CBD | H17 | 0.0° | 90.0° |
| NBA | NBB | CBD | H18 | 120.0° | 150.1° |
| NBA | NBB | CBD | H19 | 120.0° | 30.1° |
| CAZ | NBA | NBB | CBC | 0.5° | 0.0° |
| NBA | CAZ | CAY | H16 | 180.0° | 179.9° |
| NBA | CAZ | CAY | CBC | 0.9° | 0.2° |
| NBA | CAZ | CAY | CAT | 177.1° | 179.9° |
| NBB | CBC | CAY | CAZ | 1.1° | 0.2° |
| NBB | CBC | CAY | H15 | 180.0° | 180.0° |
| NBB | CBC | CAY | CAT | 177.3° | 179.9° |
| CBC | NBB | CBD | H17 | 179.8° | 90.0° |
| CBC | NBB | CBD | H18 | 60.2° | 30.0° |
| CBC | NBB | CBD | H19 | 59.7° | 150.0° |
| CAZ | CAY | CBC | CAT | 176.2° | 179.7° |
| CAZ | CAY | CAT | CAU | 155.8° | 129.7° |
| CAZ | CAY | CAT | CAS | 20.7° | 49.6° |
| CAZ | CAY | CBC | H15 | 178.9° | 179.8° |
| CBC | CAY | CAT | CAU | 19.7° | 50.0° |
| CBC | CAY | CAT | CAS | 163.8° | 130.8° |
| CBC | CAY | CAZ | H16 | 179.1° | 179.7° |
| CAY | CAT | CAU | CAS | 176.7° | 179.3° |
| CAY | CAT | CAS | FAX | 3.5° | 0.2° |
| CAY | CAT | CAU | CAV | 179.3° | 180.0° |
| CAY | CAT | CAS | CAR | 179.4° | 179.7° |
| CAY | CAT | CAU | H14 | 0.7° | 0.5° |
| CAT | CAY | CBC | H15 | 2.7° | 0.1° |
| CAT | CAY | CAZ | H16 | 2.9° | 0.0° |
| CAU | CAT | CAS | FAX | 179.9° | 179.5° |
| CAT | CAU | CAV | H14 | 180.0° | 179.5° |
| CAU | CAT | CAS | CAR | 4.0° | 0.4° |
| CAT | CAU | CAV | CAW | 1.3° | 0.5° |
| CAT | CAU | CAV | H13 | 178.7° | 179.5° |
| CAT | CAS | FAX | CAR | 176.0° | 179.9° |
| CAS | CAT | CAU | CAV | 2.5° | 0.7° |
| CAT | CAS | CAR | CAW | 4.2° | 0.0° |
| CAT | CAS | CAR | NAQ | 177.7° | 179.7° |
| CAS | CAT | CAU | H14 | 177.5° | 179.8° |
| CAM | CAL | OAN | CAG | 169.0° | 180.0° |
| CAM | CAL | CAG | CAH | 4.9° | 0.3° |
| CAM | CAL | CAG | NAE | 171.4° | 180.0° |
| CAL | CAM | H1 | H2 | 120.0° | 120.0° |
| CAL | CAM | H1 | H3 | 120.0° | 120.0° |
| CAL | CAM | H2 | H3 | 120.0° | 120.0° |
| FAX | CAS | CAR | CAW | 180.0° | 180.0° |
| FAX | CAS | CAR | NAQ | 6.5° | 0.3° |
| CAU | CAV | CAW | H13 | 180.0° | 180.0° |
| CAU | CAV | CAW | CAR | 1.4° | 0.0° |
| CAU | CAV | CAW | H12 | 178.6° | 180.0° |
| CAS | CAR | CAW | CAV | 2.8° | 0.2° |
| CAS | CAR | CAW | NAQ | 173.5° | 179.7° |
| CAS | CAR | NAQ | CAO | 48.6° | 145.0° |
| CAS | CAR | NAQ | H11 | 131.4° | 35.0° |
| CAS | CAR | CAW | H12 | 177.2° | 179.7° |
| CAV | CAW | CAR | H12 | 180.0° | 179.9° |
| CAV | CAW | CAR | NAQ | 176.3° | 179.9° |
| CAW | CAV | CAU | H14 | 178.7° | 180.0° |
| CAW | CAR | NAQ | CAO | 138.1° | 34.7° |
| CAW | CAR | NAQ | H11 | 41.9° | 145.3° |
| CAR | CAW | CAV | H13 | 178.6° | 180.0° |
| CAR | NAQ | CAO | H11 | 180.0° | 179.9° |
| CAR | NAQ | CAO | CAI | 169.1° | 175.5° |
| CAR | NAQ | CAO | OAP | 2.8° | 4.4° |
| NAQ | CAR | CAW | H12 | 3.7° | 0.0° |
| OAN | CAL | CAG | CAH | 173.4° | 179.7° |
| OAN | CAL | CAG | NAE | 2.8° | 0.0° |
| OAN | CAL | CAM | H1 | 0.0° | 90.0° |
| OAN | CAL | CAM | H2 | 120.0° | 150.0° |
| OAN | CAL | CAM | H3 | 120.0° | 30.0° |
| CAL | CAG | CAH | NAE | 176.8° | 179.7° |
| CAL | CAG | CAH | CAI | 178.9° | 179.9° |
| CAL | CAG | NAE | CAF | 178.4° | 179.9° |
| CAL | CAG | NAE | CAD | 3.6° | 0.1° |
| CAG | CAL | CAM | H1 | 169.3° | 90.0° |
| CAG | CAL | CAM | H2 | 49.3° | 30.0° |
| CAG | CAL | CAM | H3 | 70.7° | 150.0° |
| CAL | CAG | CAH | H4 | 1.1° | 0.2° |
| CAG | CAH | CAI | H4 | 180.0° | 179.9° |
| CAG | CAH | CAI | CAO | 177.3° | 180.0° |
| CAG | CAH | CAI | CAF | 1.8° | 0.2° |
| CAH | CAG | NAE | CAF | 1.5° | 0.3° |
| CAH | CAG | NAE | CAD | 179.5° | 179.8° |
| CAH | CAI | CAO | NAQ | 30.0° | 0.1° |
| CAI | CAH | CAG | NAE | 2.0° | 0.3° |
| CAH | CAI | CAO | CAF | 174.6° | 179.9° |
| CAH | CAI | CAO | OAP | 142.0° | 180.0° |
| CAH | CAI | CAF | NAE | 0.8° | 0.0° |
| CAH | CAI | CAF | CAA | 179.2° | 179.9° |
| NAQ | CAO | CAI | OAP | 172.0° | 180.0° |
| NAQ | CAO | CAI | CAF | 155.3° | 179.8° |
| CAG | NAE | CAF | CAI | 0.4° | 0.2° |
| CAG | NAE | CAF | CAD | 178.2° | 179.9° |
| CAG | NAE | CAF | CAA | 179.5° | 179.9° |
| CAG | NAE | CAD | CAC | 179.2° | 179.9° |
| NAE | CAG | CAH | H4 | 178.0° | 179.9° |
| CAG | NAE | CAD | H5 | 0.8° | 0.1° |
| CAO | CAI | CAF | NAE | 176.2° | 179.9° |
| CAO | CAI | CAF | CAA | 3.9° | 0.0° |
| CAO | CAI | CAH | H4 | 2.7° | 0.1° |
| CAI | CAO | NAQ | H11 | 10.9° | 4.5° |
| OAP | CAO | CAI | CAF | 32.6° | 0.2° |
| OAP | CAO | NAQ | H11 | 177.2° | 175.5° |
| CAI | CAF | NAE | CAA | 180.0° | 179.9° |
| CAI | CAF | NAE | CAD | 178.6° | 179.9° |
| CAI | CAF | CAA | CAB | 179.9° | 179.8° |
| CAF | CAI | CAH | H4 | 178.2° | 180.0° |
| CAI | CAF | CAA | H10 | 0.1° | 0.1° |
| CAF | NAE | CAD | CAC | 1.4° | 0.0° |
| NAE | CAF | CAA | CAB | 0.0° | 0.0° |
| CAF | NAE | CAD | H5 | 178.6° | 180.0° |
| NAE | CAF | CAA | H10 | 179.9° | 180.0° |
| CAD | NAE | CAF | CAA | 1.3° | 0.0° |
| NAE | CAD | CAC | H5 | 180.0° | 179.9° |
| NAE | CAD | CAC | CAB | 0.2° | 0.0° |
| NAE | CAD | CAC | H6 | 179.9° | 179.9° |
| CAF | CAA | CAB | H10 | 180.0° | 179.9° |
| CAF | CAA | CAB | CAC | 1.1° | 0.0° |
| CAF | CAA | CAB | OAJ | 179.1° | 180.0° |
| CAD | CAC | CAB | CAA | 1.0° | 0.0° |
| CAD | CAC | CAB | H6 | 180.0° | 179.9° |
| CAD | CAC | CAB | OAJ | 179.2° | 180.0° |
| CAA | CAB | CAC | OAJ | 178.1° | 180.0° |
| CAA | CAB | OAJ | CAK | 12.2° | 0.0° |
| CAA | CAB | CAC | H6 | 178.9° | 180.0° |
| CAC | CAB | OAJ | CAK | 169.8° | 180.0° |
| CAB | CAC | CAD | H5 | 179.8° | 179.9° |
| CAC | CAB | CAA | H10 | 178.9° | 180.0° |
| OAJ | CAB | CAC | H6 | 0.8° | 0.1° |
| CAB | OAJ | CAK | H7 | 180.0° | 60.0° |
| CAB | OAJ | CAK | H8 | 60.0° | 180.0° |
| CAB | OAJ | CAK | H9 | 60.0° | 60.0° |
| OAJ | CAB | CAA | H10 | 1.0° | 0.1° |
| OAJ | CAK | H7 | H8 | 120.0° | 120.0° |
| OAJ | CAK | H7 | H9 | 120.0° | 120.0° |
| OAJ | CAK | H8 | H9 | 120.0° | 120.0° |
| H1 | CAM | H2 | H3 | 120.0° | 120.0° |
| H5 | CAD | CAC | H6 | 0.2° | 0.0° |
| H7 | CAK | H8 | H9 | 120.0° | 120.0° |
| H12 | CAW | CAV | H13 | 1.4° | 0.1° |
| H13 | CAV | CAU | H14 | 1.3° | 0.0° |
| H17 | CBD | H18 | H19 | 120.0° | 120.0° |
