7KY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAP | CAQ | doub | 1.35Å | 1.33Å | Aromatic |
| CAP | NAO | sing | 1.37Å | 1.33Å | Aromatic |
| CAQ | NAR | sing | 1.34Å | 1.33Å | Aromatic |
| CAY | CAX | doub | 1.38Å | 1.39Å | Aromatic |
| CAY | CAT | sing | 1.38Å | 1.39Å | Aromatic |
| CAX | CAW | sing | 1.38Å | 1.39Å | Aromatic |
| NAO | CAS | sing | 1.46Å | 1.47Å | |
| NAO | CAN | sing | 1.35Å | 1.33Å | Aromatic |
| NAR | CAN | doub | 1.31Å | 1.33Å | Aromatic |
| CAS | CAT | sing | 1.51Å | 1.38Å | |
| CAT | CAU | doub | 1.38Å | 1.39Å | Aromatic |
| CAW | BR1 | sing | 1.89Å | 1.87Å | |
| CAW | CAV | doub | 1.38Å | 1.39Å | Aromatic |
| CAN | CAM | sing | 1.51Å | 1.55Å | |
| CAU | CAV | sing | 1.38Å | 1.39Å | Aromatic |
| CAM | CAL | sing | 1.53Å | 1.55Å | |
| CL1 | CAA | sing | 1.74Å | 1.72Å | |
| CAL | CAF | sing | 1.51Å | 1.42Å | |
| CAA | CAF | doub | 1.38Å | 1.41Å | Aromatic |
| CAA | CAB | sing | 1.39Å | 1.39Å | Aromatic |
| CAF | CAE | sing | 1.40Å | 1.42Å | Aromatic |
| OBA | CBB | sing | 1.45Å | 1.44Å | |
| OBA | CAJ | sing | 1.35Å | 1.39Å | |
| OAH | CAB | sing | 1.36Å | 1.37Å | |
| CAB | CAC | doub | 1.39Å | 1.38Å | Aromatic |
| CAE | CAJ | sing | 1.47Å | 1.41Å | |
| CAE | CAD | doub | 1.40Å | 1.40Å | Aromatic |
| CAJ | OAK | doub | 1.22Å | 1.23Å | |
| CAC | CAD | sing | 1.38Å | 1.39Å | Aromatic |
| CAD | OAI | sing | 1.36Å | 1.35Å | |
| CBB | H1 | sing | 1.09Å | 1.10Å | |
| CBB | H2 | sing | 1.09Å | 1.10Å | |
| CBB | H3 | sing | 1.09Å | 1.10Å | |
| OAI | H4 | sing | 0.97Å | 0.95Å | |
| CAC | H5 | sing | 1.08Å | 1.08Å | |
| OAH | H6 | sing | 0.97Å | 0.95Å | |
| CAL | H7 | sing | 1.09Å | 1.10Å | |
| CAL | H8 | sing | 1.09Å | 1.10Å | |
| CAM | H9 | sing | 1.09Å | 1.10Å | |
| CAM | H10 | sing | 1.09Å | 1.10Å | |
| CAQ | H11 | sing | 1.08Å | 1.08Å | |
| CAP | H12 | sing | 1.08Å | 1.08Å | |
| CAS | H13 | sing | 1.09Å | 1.10Å | |
| CAS | H14 | sing | 1.09Å | 1.10Å | |
| CAU | H15 | sing | 1.08Å | 1.08Å | |
| CAV | H16 | sing | 1.08Å | 1.08Å | |
| CAX | H17 | sing | 1.08Å | 1.08Å | |
| CAY | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAQ | CAP | NAO | 108.1° | 106.8° |
| CAP | CAQ | NAR | 108.2° | 108.0° |
| CAP | CAQ | H11 | 125.9° | 126.0° |
| CAQ | CAP | H12 | 126.0° | 126.6° |
| CAP | NAO | CAS | 126.0° | 126.4° |
| CAP | NAO | CAN | 107.5° | 107.2° |
| NAO | CAP | H12 | 125.9° | 126.6° |
| CAQ | NAR | CAN | 107.4° | 109.2° |
| NAR | CAQ | H11 | 125.9° | 126.0° |
| CAX | CAY | CAT | 119.2° | 120.0° |
| CAY | CAX | CAW | 120.3° | 120.0° |
| CAY | CAX | H17 | 119.9° | 119.9° |
| CAX | CAY | H18 | 120.4° | 120.0° |
| CAY | CAT | CAS | 121.7° | 120.0° |
| CAY | CAT | CAU | 120.5° | 120.1° |
| CAT | CAY | H18 | 120.4° | 120.0° |
| CAX | CAW | BR1 | 120.3° | 120.0° |
| CAX | CAW | CAV | 120.2° | 120.0° |
| CAW | CAX | H17 | 119.8° | 120.1° |
| CAS | NAO | CAN | 126.4° | 126.4° |
| NAO | CAS | CAT | 114.7° | 109.5° |
| NAO | CAS | H13 | 108.1° | 109.5° |
| NAO | CAS | H14 | 108.1° | 109.5° |
| NAO | CAN | NAR | 108.8° | 108.7° |
| NAO | CAN | CAM | 125.6° | 125.7° |
| NAR | CAN | CAM | 125.6° | 125.7° |
| CAS | CAT | CAU | 117.7° | 120.0° |
| CAT | CAS | H13 | 108.2° | 109.5° |
| CAT | CAS | H14 | 108.2° | 109.4° |
| CAT | CAU | CAV | 120.2° | 120.0° |
| CAT | CAU | H15 | 119.9° | 120.0° |
| BR1 | CAW | CAV | 119.5° | 120.0° |
| CAW | CAV | CAU | 119.6° | 120.0° |
| CAW | CAV | H16 | 120.2° | 120.0° |
| CAN | CAM | CAL | 111.9° | 109.5° |
| CAN | CAM | H9 | 108.9° | 109.5° |
| CAN | CAM | H10 | 108.8° | 109.5° |
| CAV | CAU | H15 | 119.9° | 120.0° |
| CAU | CAV | H16 | 120.2° | 120.0° |
| CAM | CAL | CAF | 113.7° | 109.5° |
| CAM | CAL | H7 | 108.4° | 109.5° |
| CAM | CAL | H8 | 108.4° | 109.5° |
| CAL | CAM | H9 | 108.8° | 109.5° |
| CAL | CAM | H10 | 108.9° | 109.5° |
| CL1 | CAA | CAF | 121.8° | 119.9° |
| CL1 | CAA | CAB | 117.2° | 119.9° |
| CAL | CAF | CAA | 119.1° | 120.1° |
| CAL | CAF | CAE | 122.3° | 120.0° |
| CAF | CAL | H7 | 108.4° | 109.5° |
| CAF | CAL | H8 | 108.4° | 109.4° |
| CAF | CAA | CAB | 120.9° | 120.2° |
| CAA | CAF | CAE | 118.6° | 120.0° |
| CAA | CAB | OAH | 117.1° | 119.8° |
| CAA | CAB | CAC | 120.9° | 120.3° |
| CAF | CAE | CAJ | 123.7° | 120.2° |
| CAF | CAE | CAD | 118.6° | 119.7° |
| CBB | OBA | CAJ | 115.9° | 117.0° |
| OBA | CBB | H1 | 109.5° | 109.5° |
| OBA | CBB | H2 | 109.5° | 109.5° |
| OBA | CBB | H3 | 109.5° | 109.5° |
| OBA | CAJ | CAE | 116.8° | 120.0° |
| OBA | CAJ | OAK | 122.8° | 120.0° |
| OAH | CAB | CAC | 122.1° | 119.9° |
| CAB | OAH | H6 | 109.5° | 114.0° |
| CAB | CAC | CAD | 118.4° | 120.1° |
| CAB | CAC | H5 | 120.8° | 120.0° |
| CAJ | CAE | CAD | 117.8° | 120.2° |
| CAE | CAJ | OAK | 120.3° | 120.0° |
| CAE | CAD | CAC | 122.6° | 119.8° |
| CAE | CAD | OAI | 117.4° | 120.1° |
| CAC | CAD | OAI | 120.0° | 120.1° |
| CAD | CAC | H5 | 120.8° | 119.9° |
| CAD | OAI | H4 | 109.5° | 114.0° |
| H1 | CBB | H2 | 109.4° | 109.5° |
| H1 | CBB | H3 | 109.5° | 109.5° |
| H2 | CBB | H3 | 109.5° | 109.4° |
| H7 | CAL | H8 | 109.5° | 109.5° |
| H9 | CAM | H10 | 109.5° | 109.5° |
| H13 | CAS | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAQ | CAP | NAO | H12 | 180.0° | 179.8° |
| CAP | CAQ | NAR | H11 | 180.0° | 179.9° |
| CAQ | CAP | NAO | CAS | 178.9° | 180.0° |
| CAQ | CAP | NAO | CAN | 1.2° | 0.4° |
| CAP | CAQ | NAR | CAN | 0.3° | 0.0° |
| NAO | CAP | CAQ | NAR | 0.6° | 0.3° |
| CAP | NAO | CAS | CAN | 177.3° | 179.6° |
| CAP | NAO | CAN | NAR | 1.4° | 0.4° |
| CAP | NAO | CAS | CAT | 98.5° | 94.5° |
| CAP | NAO | CAN | CAM | 179.8° | 179.9° |
| NAO | CAP | CAQ | H11 | 179.4° | 179.8° |
| CAP | NAO | CAS | H13 | 22.2° | 25.5° |
| CAP | NAO | CAS | H14 | 140.7° | 145.5° |
| CAQ | NAR | CAN | NAO | 1.0° | 0.2° |
| CAQ | NAR | CAN | CAM | 179.4° | 180.0° |
| NAR | CAQ | CAP | H12 | 179.4° | 179.9° |
| CAX | CAY | CAT | H18 | 180.0° | 179.3° |
| CAY | CAX | CAW | H17 | 180.0° | 179.7° |
| CAX | CAY | CAT | CAS | 179.5° | 179.7° |
| CAX | CAY | CAT | CAU | 0.6° | 0.6° |
| CAY | CAX | CAW | BR1 | 180.0° | 179.7° |
| CAY | CAX | CAW | CAV | 0.0° | 0.4° |
| CAT | CAY | CAX | CAW | 0.3° | 0.6° |
| CAY | CAT | CAS | NAO | 33.8° | 97.0° |
| CAY | CAT | CAS | CAU | 178.8° | 179.7° |
| CAY | CAT | CAU | CAV | 0.7° | 0.3° |
| CAY | CAT | CAS | H13 | 87.0° | 143.0° |
| CAY | CAT | CAS | H14 | 154.5° | 23.0° |
| CAY | CAT | CAU | H15 | 179.3° | 179.7° |
| CAT | CAY | CAX | H17 | 179.7° | 179.7° |
| CAX | CAW | BR1 | CAV | 179.9° | 179.9° |
| CAX | CAW | CAV | CAU | 0.0° | 0.1° |
| CAX | CAW | CAV | H16 | 180.0° | 179.9° |
| CAW | CAX | CAY | H18 | 179.7° | 180.0° |
| CAS | NAO | CAN | NAR | 179.1° | 180.0° |
| NAO | CAS | CAT | H13 | 120.8° | 120.0° |
| NAO | CAS | CAT | H14 | 120.7° | 120.0° |
| NAO | CAS | CAT | CAU | 147.4° | 83.4° |
| CAS | NAO | CAN | CAM | 2.5° | 0.2° |
| CAS | NAO | CAP | H12 | 1.0° | 0.1° |
| NAO | CAS | H13 | H14 | 117.6° | 120.1° |
| NAO | CAN | NAR | CAM | 178.4° | 179.8° |
| CAN | NAO | CAS | CAT | 84.2° | 85.0° |
| NAO | CAN | CAM | CAL | 79.3° | 95.8° |
| NAO | CAN | CAM | H9 | 160.4° | 24.2° |
| NAO | CAN | CAM | H10 | 41.1° | 144.2° |
| CAN | NAO | CAP | H12 | 178.7° | 179.8° |
| CAN | NAO | CAS | H13 | 155.0° | 155.0° |
| CAN | NAO | CAS | H14 | 36.6° | 34.9° |
| NAR | CAN | CAM | CAL | 102.6° | 84.0° |
| NAR | CAN | CAM | H9 | 17.7° | 156.0° |
| NAR | CAN | CAM | H10 | 137.0° | 36.0° |
| CAN | NAR | CAQ | H11 | 179.7° | 179.9° |
| CAS | CAT | CAU | CAV | 179.5° | 180.0° |
| CAT | CAS | H13 | H14 | 117.7° | 119.9° |
| CAS | CAT | CAU | H15 | 0.5° | 0.1° |
| CAS | CAT | CAY | H18 | 0.6° | 0.4° |
| CAT | CAU | CAV | CAW | 0.3° | 0.1° |
| CAT | CAU | CAV | H15 | 180.0° | 179.9° |
| CAU | CAT | CAS | H13 | 91.9° | 36.7° |
| CAU | CAT | CAS | H14 | 26.6° | 156.6° |
| CAT | CAU | CAV | H16 | 179.7° | 179.9° |
| CAU | CAT | CAY | H18 | 179.4° | 180.0° |
| BR1 | CAW | CAV | CAU | 180.0° | 180.0° |
| BR1 | CAW | CAV | H16 | 0.0° | 0.0° |
| BR1 | CAW | CAX | H17 | 0.0° | 0.0° |
| CAW | CAV | CAU | H16 | 180.0° | 180.0° |
| CAW | CAV | CAU | H15 | 179.7° | 180.0° |
| CAV | CAW | CAX | H17 | 180.0° | 180.0° |
| CAN | CAM | CAL | H9 | 120.4° | 120.0° |
| CAN | CAM | CAL | H10 | 120.4° | 120.0° |
| CAN | CAM | CAL | CAF | 137.0° | 179.6° |
| CAN | CAM | CAL | H7 | 102.3° | 60.3° |
| CAN | CAM | CAL | H8 | 16.4° | 59.7° |
| CAN | CAM | H9 | H10 | 118.9° | 120.0° |
| CAM | CAL | CAF | H7 | 120.6° | 120.0° |
| CAM | CAL | CAF | H8 | 120.6° | 120.0° |
| CAM | CAL | CAF | CAA | 75.1° | 89.1° |
| CAM | CAL | CAF | CAE | 106.2° | 91.3° |
| CAM | CAL | H7 | H8 | 118.0° | 120.0° |
| CAL | CAM | H9 | H10 | 118.9° | 120.0° |
| CL1 | CAA | CAF | CAL | 1.0° | 0.5° |
| CL1 | CAA | CAF | CAB | 179.6° | 179.6° |
| CL1 | CAA | CAF | CAE | 179.6° | 180.0° |
| CL1 | CAA | CAB | OAH | 0.1° | 0.2° |
| CL1 | CAA | CAB | CAC | 179.8° | 179.7° |
| CAL | CAF | CAA | CAE | 178.7° | 179.5° |
| CAL | CAF | CAA | CAB | 179.4° | 180.0° |
| CAL | CAF | CAE | CAJ | 1.4° | 0.3° |
| CAL | CAF | CAE | CAD | 179.0° | 180.0° |
| CAF | CAL | H7 | H8 | 118.1° | 119.9° |
| CAF | CAL | CAM | H9 | 16.6° | 59.7° |
| CAF | CAL | CAM | H10 | 102.6° | 60.4° |
| CAF | CAA | CAB | OAH | 179.5° | 179.8° |
| CAF | CAA | CAB | CAC | 0.6° | 0.2° |
| CAA | CAF | CAE | CAJ | 179.9° | 179.8° |
| CAA | CAF | CAE | CAD | 0.4° | 0.5° |
| CAA | CAF | CAL | H7 | 164.2° | 150.8° |
| CAA | CAF | CAL | H8 | 45.5° | 30.8° |
| CAB | CAA | CAF | CAE | 0.8° | 0.5° |
| CAA | CAB | OAH | CAC | 179.9° | 180.0° |
| CAA | CAB | CAC | CAD | 0.1° | 0.1° |
| CAA | CAB | CAC | H5 | 180.0° | 180.0° |
| CAA | CAB | OAH | H6 | 180.0° | 90.0° |
| CAF | CAE | CAJ | OBA | 60.7° | 93.6° |
| CAF | CAE | CAJ | CAD | 179.6° | 179.7° |
| CAF | CAE | CAJ | OAK | 122.5° | 86.4° |
| CAF | CAE | CAD | CAC | 0.3° | 0.3° |
| CAF | CAE | CAD | OAI | 179.7° | 179.7° |
| CAE | CAF | CAL | H7 | 14.4° | 28.7° |
| CAE | CAF | CAL | H8 | 133.2° | 148.7° |
| CBB | OBA | CAJ | CAE | 53.1° | 174.7° |
| CBB | OBA | CAJ | OAK | 123.6° | 5.2° |
| OBA | CBB | H1 | H2 | 120.0° | 120.1° |
| OBA | CBB | H1 | H3 | 120.0° | 120.0° |
| OBA | CBB | H2 | H3 | 120.0° | 120.0° |
| OBA | CAJ | CAE | OAK | 176.8° | 180.0° |
| OBA | CAJ | CAE | CAD | 118.9° | 86.1° |
| CAJ | OBA | CBB | H1 | 180.0° | 175.3° |
| CAJ | OBA | CBB | H2 | 60.0° | 64.6° |
| CAJ | OBA | CBB | H3 | 60.0° | 55.3° |
| OAH | CAB | CAC | CAD | 179.8° | 180.0° |
| OAH | CAB | CAC | H5 | 0.2° | 0.0° |
| CAB | CAC | CAD | CAE | 0.5° | 0.0° |
| CAB | CAC | CAD | H5 | 180.0° | 179.9° |
| CAB | CAC | CAD | OAI | 179.5° | 180.0° |
| CAC | CAB | OAH | H6 | 0.1° | 90.0° |
| CAJ | CAE | CAD | CAC | 179.3° | 180.0° |
| CAJ | CAE | CAD | OAI | 0.7° | 0.0° |
| CAD | CAE | CAJ | OAK | 57.9° | 93.9° |
| CAE | CAD | CAC | OAI | 180.0° | 180.0° |
| CAE | CAD | OAI | H4 | 18.7° | 90.0° |
| CAE | CAD | CAC | H5 | 179.5° | 180.0° |
| CAC | CAD | OAI | H4 | 161.3° | 90.0° |
| OAI | CAD | CAC | H5 | 0.5° | 0.1° |
| H1 | CBB | H2 | H3 | 120.0° | 120.0° |
| H7 | CAL | CAM | H9 | 137.3° | 179.7° |
| H7 | CAL | CAM | H10 | 18.0° | 59.7° |
| H8 | CAL | CAM | H9 | 104.0° | 60.3° |
| H8 | CAL | CAM | H10 | 136.7° | 179.7° |
| H11 | CAQ | CAP | H12 | 0.6° | 0.0° |
| H15 | CAU | CAV | H16 | 0.3° | 0.0° |
| H17 | CAX | CAY | H18 | 0.3° | 0.3° |
