DXF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAI | CAK | sing | 1.41Å | 1.34Å | Aromatic |
| CAI | CAJ | doub | 1.35Å | 1.33Å | Aromatic |
| CAK | CBA | doub | 1.36Å | 1.33Å | Aromatic |
| CAJ | OAS | sing | 1.34Å | 1.36Å | Aromatic |
| OAD | CAU | doub | 1.22Å | 1.24Å | |
| CBA | OAS | sing | 1.35Å | 1.36Å | Aromatic |
| CBA | CAY | sing | 1.47Å | 1.50Å | |
| NAN | CAY | doub | 1.31Å | 1.33Å | |
| NAN | OAQ | sing | 1.42Å | 1.37Å | |
| CAU | OAR | sing | 1.35Å | 1.40Å | |
| CAU | NAB | sing | 1.35Å | 1.34Å | |
| CAA | OAQ | sing | 1.43Å | 1.44Å | |
| CAY | CAW | sing | 1.48Å | 1.58Å | |
| OAR | CAL | sing | 1.45Å | 1.37Å | |
| CAL | CAX | sing | 1.51Å | 1.56Å | |
| CAW | N | sing | 1.35Å | 1.29Å | |
| CAW | OAF | doub | 1.21Å | 1.33Å | |
| CAM | CAX | sing | 1.50Å | 1.54Å | |
| CAM | SAT | sing | 1.82Å | 1.85Å | |
| N | CA | sing | 1.46Å | 1.43Å | |
| CAX | CAZ | doub | 1.31Å | 1.40Å | |
| OAG | CAV | doub | 1.22Å | 1.19Å | |
| O | C | doub | 1.21Å | 1.42Å | |
| CAZ | CAV | sing | 1.47Å | 1.52Å | |
| CAZ | NAP | sing | 1.39Å | 1.34Å | |
| SAT | CB | sing | 1.82Å | 1.81Å | |
| CAV | OAE | sing | 1.35Å | 1.23Å | |
| CA | C | sing | 1.51Å | 1.39Å | |
| CA | CB | sing | 1.53Å | 1.53Å | |
| NAP | CB | sing | 1.47Å | 1.46Å | |
| C | H1 | sing | 1.08Å | 1.08Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| CA | H5 | sing | 1.09Å | 1.10Å | |
| CB | 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 | |
| NAB | H10 | sing | 0.97Å | 1.00Å | |
| NAB | H11 | sing | 0.97Å | 1.00Å | |
| OAE | H12 | sing | 0.97Å | 0.95Å | |
| CAI | H13 | sing | 1.08Å | 1.08Å | |
| CAJ | H14 | sing | 1.08Å | 1.08Å | |
| CAK | H15 | sing | 1.08Å | 1.08Å | |
| CAL | H16 | sing | 1.09Å | 1.10Å | |
| CAM | H17 | sing | 1.09Å | 1.10Å | |
| CAM | H18 | sing | 1.09Å | 1.10Å | |
| CAL | H2 | sing | 1.09Å | 1.10Å | |
| NAP | H4 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAK | CAI | CAJ | 109.6° | 107.0° |
| CAI | CAK | CBA | 107.5° | 106.7° |
| CAK | CAI | H13 | 125.2° | 126.4° |
| CAI | CAK | H15 | 126.3° | 126.6° |
| CAI | CAJ | OAS | 107.3° | 108.8° |
| CAJ | CAI | H13 | 125.2° | 126.5° |
| CAI | CAJ | H14 | 126.4° | 125.6° |
| CAK | CBA | OAS | 109.0° | 108.1° |
| CAK | CBA | CAY | 131.3° | 126.0° |
| CBA | CAK | H15 | 126.3° | 126.6° |
| CAJ | OAS | CBA | 106.6° | 109.4° |
| OAS | CAJ | H14 | 126.4° | 125.6° |
| OAD | CAU | OAR | 118.9° | 120.0° |
| OAD | CAU | NAB | 120.4° | 120.0° |
| OAS | CBA | CAY | 119.6° | 125.9° |
| CBA | CAY | NAN | 107.7° | 119.9° |
| CBA | CAY | CAW | 118.1° | 120.0° |
| CAY | NAN | OAQ | 118.2° | 120.0° |
| NAN | CAY | CAW | 130.8° | 120.0° |
| NAN | OAQ | CAA | 109.5° | 114.0° |
| OAR | CAU | NAB | 120.7° | 120.0° |
| CAU | OAR | CAL | 112.4° | 117.0° |
| CAU | NAB | H10 | 120.0° | 119.9° |
| CAU | NAB | H11 | 120.0° | 120.1° |
| OAQ | CAA | H7 | 109.5° | 109.5° |
| OAQ | CAA | H8 | 109.4° | 109.5° |
| OAQ | CAA | H9 | 109.4° | 109.5° |
| CAY | CAW | N | 123.3° | 120.0° |
| CAY | CAW | OAF | 124.1° | 120.0° |
| OAR | CAL | CAX | 129.8° | 109.5° |
| OAR | CAL | H16 | 104.2° | 109.5° |
| OAR | CAL | H2 | 104.2° | 109.4° |
| CAL | CAX | CAM | 121.4° | 117.2° |
| CAL | CAX | CAZ | 115.4° | 117.2° |
| CAX | CAL | H16 | 104.2° | 109.5° |
| CAX | CAL | H2 | 104.2° | 109.5° |
| N | CAW | OAF | 112.3° | 120.0° |
| CAW | N | CA | 122.8° | 120.0° |
| CAW | N | H3 | 118.6° | 120.0° |
| CAX | CAM | SAT | 114.2° | 109.4° |
| CAM | CAX | CAZ | 123.1° | 125.7° |
| CAX | CAM | H17 | 108.3° | 109.5° |
| CAX | CAM | H18 | 108.3° | 109.5° |
| CAM | SAT | CB | 103.8° | 101.2° |
| SAT | CAM | H17 | 108.3° | 109.5° |
| SAT | CAM | H18 | 108.3° | 109.5° |
| N | CA | C | 123.8° | 109.5° |
| N | CA | CB | 107.0° | 109.5° |
| CA | N | H3 | 118.6° | 120.0° |
| N | CA | H5 | 107.6° | 109.5° |
| CAX | CAZ | CAV | 121.3° | 116.3° |
| CAX | CAZ | NAP | 125.1° | 127.2° |
| OAG | CAV | CAZ | 120.5° | 120.0° |
| OAG | CAV | OAE | 120.4° | 120.0° |
| O | C | CA | 121.2° | 120.0° |
| O | C | H1 | 119.4° | 120.0° |
| CAV | CAZ | NAP | 113.6° | 116.4° |
| CAZ | CAV | OAE | 119.1° | 120.0° |
| CAZ | NAP | CB | 129.1° | 120.9° |
| CAZ | NAP | H4 | 104.3° | 119.5° |
| SAT | CB | CA | 115.4° | 109.9° |
| SAT | CB | NAP | 114.6° | 107.2° |
| SAT | CB | H6 | 103.4° | 109.9° |
| CAV | OAE | H12 | 109.5° | 117.0° |
| C | CA | CB | 102.7° | 109.5° |
| CA | C | H1 | 119.4° | 120.0° |
| C | CA | H5 | 108.1° | 109.4° |
| CA | CB | NAP | 109.8° | 109.9° |
| CB | CA | H5 | 106.4° | 109.5° |
| CA | CB | H6 | 106.0° | 109.9° |
| NAP | CB | H6 | 106.7° | 109.9° |
| CB | NAP | H4 | 104.4° | 119.5° |
| H7 | CAA | H8 | 109.5° | 109.5° |
| H7 | CAA | H9 | 109.5° | 109.5° |
| H8 | CAA | H9 | 109.5° | 109.5° |
| H10 | NAB | H11 | 120.0° | 120.0° |
| H16 | CAL | H2 | 109.5° | 109.5° |
| H17 | CAM | H18 | 109.4° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAK | CAI | CAJ | H13 | 180.0° | 179.7° |
| CAI | CAK | CBA | H15 | 180.0° | 179.9° |
| CAK | CAI | CAJ | OAS | 0.5° | 0.0° |
| CAI | CAK | CBA | OAS | 2.9° | 0.0° |
| CAI | CAK | CBA | CAY | 178.8° | 180.0° |
| CAK | CAI | CAJ | H14 | 179.5° | 179.9° |
| CAJ | CAI | CAK | CBA | 2.1° | 0.0° |
| CAI | CAJ | OAS | H14 | 180.0° | 179.9° |
| CAI | CAJ | OAS | CBA | 1.2° | 0.0° |
| CAJ | CAI | CAK | H15 | 177.9° | 179.9° |
| CAK | CBA | OAS | CAJ | 2.6° | 0.0° |
| CAK | CBA | OAS | CAY | 176.5° | 180.0° |
| CAK | CBA | CAY | NAN | 44.2° | 0.0° |
| CAK | CBA | CAY | CAW | 154.4° | 180.0° |
| CBA | CAK | CAI | H13 | 177.9° | 179.7° |
| CAJ | OAS | CBA | CAY | 179.0° | 180.0° |
| OAS | CAJ | CAI | H13 | 179.5° | 179.8° |
| OAD | CAU | OAR | NAB | 179.7° | 180.0° |
| OAD | CAU | OAR | CAL | 130.7° | 0.0° |
| OAD | CAU | NAB | H10 | 0.0° | 0.0° |
| OAD | CAU | NAB | H11 | 180.0° | 180.0° |
| OAS | CBA | CAY | NAN | 131.4° | 180.0° |
| OAS | CBA | CAY | CAW | 30.1° | 0.0° |
| CBA | OAS | CAJ | H14 | 178.8° | 179.9° |
| OAS | CBA | CAK | H15 | 177.1° | 179.9° |
| CBA | CAY | NAN | CAW | 158.2° | 180.0° |
| CBA | CAY | NAN | OAQ | 174.6° | 174.9° |
| CBA | CAY | CAW | N | 29.3° | 5.5° |
| CBA | CAY | CAW | OAF | 156.4° | 174.5° |
| CAY | CBA | CAK | H15 | 1.2° | 0.0° |
| CAY | NAN | OAQ | CAA | 106.2° | 180.0° |
| NAN | CAY | CAW | N | 174.3° | 174.5° |
| NAN | CAY | CAW | OAF | 0.0° | 5.5° |
| OAQ | NAN | CAY | CAW | 16.4° | 5.1° |
| NAN | OAQ | CAA | H7 | 180.0° | 60.0° |
| NAN | OAQ | CAA | H8 | 60.0° | 60.0° |
| NAN | OAQ | CAA | H9 | 60.0° | 180.0° |
| CAU | OAR | CAL | CAX | 178.0° | 175.0° |
| OAR | CAU | NAB | H10 | 179.7° | 180.0° |
| OAR | CAU | NAB | H11 | 0.3° | 0.0° |
| CAU | OAR | CAL | H16 | 55.3° | 55.0° |
| CAU | OAR | CAL | H2 | 59.4° | 65.0° |
| NAB | CAU | OAR | CAL | 49.6° | 180.0° |
| CAU | NAB | H10 | H11 | 180.0° | 180.0° |
| OAQ | CAA | H7 | H8 | 120.0° | 120.0° |
| OAQ | CAA | H7 | H9 | 120.0° | 120.0° |
| OAQ | CAA | H8 | H9 | 120.0° | 120.0° |
| CAY | CAW | N | OAF | 174.9° | 179.9° |
| CAY | CAW | N | CA | 168.8° | 175.0° |
| CAY | CAW | N | H3 | 11.2° | 5.0° |
| OAR | CAL | CAX | H16 | 122.6° | 120.0° |
| OAR | CAL | CAX | H2 | 122.7° | 119.9° |
| OAR | CAL | CAX | CAM | 2.2° | 54.6° |
| OAR | CAL | CAX | CAZ | 179.9° | 125.3° |
| OAR | CAL | H16 | H2 | 110.9° | 119.9° |
| CAL | CAX | CAM | CAZ | 177.5° | 179.9° |
| CAL | CAX | CAM | SAT | 161.7° | 158.8° |
| CAL | CAX | CAZ | CAV | 0.5° | 0.8° |
| CAL | CAX | CAZ | NAP | 179.3° | 179.1° |
| CAX | CAL | H16 | H2 | 110.9° | 120.0° |
| CAL | CAX | CAM | H17 | 77.5° | 81.3° |
| CAL | CAX | CAM | H18 | 41.0° | 38.8° |
| CAW | N | CA | H3 | 180.0° | 180.0° |
| CAW | N | CA | C | 126.2° | 85.0° |
| CAW | N | CA | CB | 115.0° | 155.0° |
| CAW | N | CA | H5 | 1.0° | 35.0° |
| OAF | CAW | N | CA | 6.1° | 5.1° |
| OAF | CAW | N | H3 | 173.8° | 175.0° |
| CAX | CAM | SAT | H17 | 120.7° | 120.0° |
| CAX | CAM | SAT | H18 | 120.7° | 119.9° |
| CAM | CAX | CAZ | CAV | 178.1° | 179.1° |
| CAM | CAX | CAZ | NAP | 1.6° | 1.0° |
| CAX | CAM | SAT | CB | 32.6° | 45.1° |
| CAM | CAX | CAL | H16 | 124.8° | 174.7° |
| CAX | CAM | H17 | H18 | 117.8° | 120.0° |
| CAM | CAX | CAL | H2 | 120.5° | 65.3° |
| SAT | CAM | CAX | CAZ | 20.8° | 21.3° |
| CAM | SAT | CB | CA | 97.5° | 175.7° |
| CAM | SAT | CB | NAP | 31.5° | 56.2° |
| CAM | SAT | CB | H6 | 147.2° | 63.2° |
| SAT | CAM | H17 | H18 | 117.9° | 120.1° |
| N | CA | C | O | 23.9° | 0.3° |
| N | CA | CB | SAT | 33.1° | 61.1° |
| N | CA | C | CB | 120.8° | 120.0° |
| N | CA | C | H5 | 126.9° | 120.0° |
| N | CA | CB | H5 | 114.8° | 120.0° |
| N | CA | CB | NAP | 98.3° | 178.9° |
| N | CA | C | H1 | 156.1° | 180.0° |
| N | CA | CB | H6 | 146.8° | 60.0° |
| CAX | CAZ | CAV | OAG | 20.0° | 94.8° |
| CAX | CAZ | CAV | NAP | 179.8° | 179.9° |
| CAX | CAZ | CAV | OAE | 160.3° | 85.3° |
| CAX | CAZ | NAP | CB | 0.2° | 14.9° |
| CAZ | CAX | CAL | H16 | 57.5° | 5.2° |
| CAZ | CAX | CAM | H17 | 100.0° | 98.6° |
| CAZ | CAX | CAM | H18 | 141.5° | 141.3° |
| CAZ | CAX | CAL | H2 | 57.2° | 114.8° |
| CAX | CAZ | NAP | H4 | 122.3° | 165.2° |
| OAG | CAV | CAZ | OAE | 179.7° | 179.9° |
| OAG | CAV | CAZ | NAP | 159.8° | 85.0° |
| OAG | CAV | OAE | H12 | 0.0° | 0.0° |
| O | C | CA | H1 | 180.0° | 179.7° |
| O | C | CA | CB | 96.9° | 119.7° |
| O | C | CA | H5 | 150.8° | 120.3° |
| CAV | CAZ | NAP | CB | 179.6° | 165.3° |
| CAZ | CAV | OAE | H12 | 179.7° | 180.0° |
| CAV | CAZ | NAP | H4 | 57.9° | 14.7° |
| CAZ | NAP | CB | SAT | 18.7° | 44.7° |
| NAP | CAZ | CAV | OAE | 19.9° | 94.9° |
| CAZ | NAP | CB | CA | 113.0° | 164.2° |
| CAZ | NAP | CB | H4 | 122.5° | 179.9° |
| CAZ | NAP | CB | H6 | 132.6° | 74.8° |
| SAT | CB | CA | C | 164.8° | 58.9° |
| SAT | CB | CA | NAP | 131.4° | 117.8° |
| SAT | CB | CA | H6 | 113.8° | 121.1° |
| SAT | CB | NAP | H6 | 113.8° | 119.5° |
| SAT | CB | CA | H5 | 81.7° | 178.9° |
| CB | SAT | CAM | H17 | 88.1° | 74.8° |
| CB | SAT | CAM | H18 | 153.3° | 165.0° |
| SAT | CB | NAP | H4 | 103.8° | 135.3° |
| C | CA | CB | H5 | 113.5° | 120.0° |
| C | CA | CB | NAP | 33.4° | 58.9° |
| C | CA | N | H3 | 53.9° | 95.0° |
| C | CA | CB | H6 | 81.4° | 180.0° |
| CA | CB | NAP | H6 | 114.4° | 121.1° |
| CB | CA | C | H1 | 83.1° | 60.0° |
| CB | CA | N | H3 | 65.0° | 25.0° |
| CA | CB | NAP | H4 | 124.4° | 15.9° |
| NAP | CB | CA | H5 | 146.9° | 61.1° |
| H1 | C | CA | H5 | 29.2° | 60.0° |
| H3 | N | CA | H5 | 179.0° | 145.0° |
| H5 | CA | CB | H6 | 32.1° | 60.0° |
| H6 | CB | NAP | H4 | 10.0° | 105.2° |
| H7 | CAA | H8 | H9 | 120.0° | 120.0° |
| H13 | CAI | CAJ | H14 | 0.5° | 0.4° |
| H13 | CAI | CAK | H15 | 2.1° | 0.2° |
