E2K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAY | CAX | doub | 1.21Å | 1.26Å | |
| N6 | C6 | sing | 1.39Å | 1.34Å | |
| CAX | OAZ | sing | 1.34Å | 1.26Å | |
| CAX | CAW | sing | 1.51Å | 1.56Å | |
| N7 | C5 | sing | 1.36Å | 1.35Å | Aromatic |
| N7 | C8 | doub | 1.31Å | 1.34Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | N1 | sing | 1.33Å | 1.35Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| SAT | C8 | sing | 1.76Å | 1.79Å | |
| SAT | CAU | sing | 1.81Å | 1.83Å | |
| N1 | C2 | doub | 1.32Å | 1.32Å | Aromatic |
| C8 | N9 | sing | 1.37Å | 1.36Å | Aromatic |
| CAK | NAL | sing | 1.47Å | 1.47Å | |
| CAK | CAJ | sing | 1.53Å | 1.51Å | |
| OAI | CAJ | sing | 1.44Å | 1.53Å | |
| OAI | CAH | sing | 1.44Å | 1.43Å | |
| C4 | N9 | sing | 1.38Å | 1.33Å | Aromatic |
| C4 | N3 | doub | 1.33Å | 1.35Å | Aromatic |
| CAW | CAV | sing | 1.53Å | 1.55Å | |
| C2 | N3 | sing | 1.32Å | 1.32Å | Aromatic |
| N9 | CAH | sing | 1.46Å | 1.51Å | |
| NAL | NAM | doub | 1.12Å | 1.30Å | |
| CAJ | CAO | sing | 1.54Å | 1.56Å | |
| CAH | CAQ | sing | 1.55Å | 1.53Å | |
| CAU | CAV | sing | 1.53Å | 1.54Å | |
| NAM | NAN | doub | 1.12Å | 1.30Å | |
| CAQ | CAO | sing | 1.55Å | 1.51Å | |
| CAQ | OAR | sing | 1.43Å | 1.44Å | |
| CAO | OAP | sing | 1.43Å | 1.42Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| CAH | H2 | sing | 1.09Å | 1.10Å | |
| CAJ | H3 | sing | 1.09Å | 1.10Å | |
| CAK | H4 | sing | 1.09Å | 1.10Å | |
| CAK | H5 | sing | 1.09Å | 1.10Å | |
| CAO | H6 | sing | 1.09Å | 1.10Å | |
| CAQ | H7 | sing | 1.09Å | 1.10Å | |
| CAU | H8 | sing | 1.09Å | 1.10Å | |
| CAU | H9 | sing | 1.09Å | 1.10Å | |
| CAV | H10 | sing | 1.09Å | 1.10Å | |
| CAV | H11 | sing | 1.09Å | 1.10Å | |
| CAW | H12 | sing | 1.09Å | 1.10Å | |
| CAW | H13 | sing | 1.09Å | 1.10Å | |
| N6 | H14 | sing | 0.97Å | 1.00Å | |
| N6 | H15 | sing | 0.97Å | 1.00Å | |
| OAP | H17 | sing | 0.97Å | 0.95Å | |
| OAR | H18 | sing | 0.97Å | 0.95Å | |
| OAZ | H19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAY | CAX | OAZ | 123.9° | 120.0° |
| OAY | CAX | CAW | 119.4° | 120.0° |
| N6 | C6 | C5 | 122.2° | 120.8° |
| N6 | C6 | N1 | 119.3° | 120.8° |
| C6 | N6 | H14 | 109.5° | 119.9° |
| C6 | N6 | H15 | 109.5° | 120.0° |
| OAZ | CAX | CAW | 116.6° | 120.0° |
| CAX | OAZ | H19 | 109.5° | 117.0° |
| CAX | CAW | CAV | 115.7° | 109.5° |
| CAX | CAW | H12 | 107.9° | 109.4° |
| CAX | CAW | H13 | 107.9° | 109.4° |
| C5 | N7 | C8 | 106.9° | 109.4° |
| N7 | C5 | C6 | 134.4° | 134.5° |
| N7 | C5 | C4 | 107.7° | 107.3° |
| N7 | C8 | SAT | 123.1° | 125.2° |
| N7 | C8 | N9 | 110.5° | 109.7° |
| C5 | C6 | N1 | 118.6° | 118.5° |
| C6 | C5 | C4 | 117.8° | 118.2° |
| C6 | N1 | C2 | 121.8° | 121.2° |
| C5 | C4 | N9 | 108.1° | 106.2° |
| C5 | C4 | N3 | 120.1° | 119.1° |
| C8 | SAT | CAU | 100.8° | 100.0° |
| SAT | C8 | N9 | 126.4° | 125.1° |
| SAT | CAU | CAV | 118.3° | 109.5° |
| SAT | CAU | H8 | 107.2° | 109.5° |
| SAT | CAU | H9 | 107.2° | 109.5° |
| N1 | C2 | N3 | 121.0° | 122.4° |
| N1 | C2 | H1 | 119.5° | 118.8° |
| C8 | N9 | C4 | 106.7° | 107.4° |
| C8 | N9 | CAH | 128.3° | 126.3° |
| NAL | CAK | CAJ | 106.4° | 109.4° |
| CAK | NAL | NAM | 124.4° | 120.0° |
| NAL | CAK | H4 | 110.2° | 109.5° |
| NAL | CAK | H5 | 110.2° | 109.5° |
| CAK | CAJ | OAI | 83.4° | 110.0° |
| CAK | CAJ | CAO | 131.8° | 109.9° |
| CAK | CAJ | H3 | 112.1° | 109.9° |
| CAJ | CAK | H4 | 110.2° | 109.4° |
| CAJ | CAK | H5 | 110.2° | 109.5° |
| CAJ | OAI | CAH | 107.1° | 107.0° |
| OAI | CAJ | CAO | 99.0° | 107.3° |
| OAI | CAJ | H3 | 111.7° | 109.9° |
| OAI | CAH | N9 | 111.9° | 110.8° |
| OAI | CAH | CAQ | 97.3° | 103.5° |
| OAI | CAH | H2 | 112.2° | 110.6° |
| N9 | C4 | N3 | 131.8° | 134.7° |
| C4 | N9 | CAH | 125.0° | 126.3° |
| C4 | N3 | C2 | 120.6° | 120.6° |
| CAW | CAV | CAU | 118.7° | 109.5° |
| CAW | CAV | H10 | 107.1° | 109.4° |
| CAW | CAV | H11 | 107.1° | 109.5° |
| CAV | CAW | H12 | 107.9° | 109.5° |
| CAV | CAW | H13 | 107.9° | 109.5° |
| N3 | C2 | H1 | 119.5° | 118.8° |
| N9 | CAH | CAQ | 113.4° | 110.7° |
| N9 | CAH | H2 | 110.8° | 110.5° |
| NAL | NAM | NAN | 176.7° | 179.9° |
| CAJ | CAO | CAQ | 103.7° | 104.2° |
| CAJ | CAO | OAP | 112.7° | 110.5° |
| CAO | CAJ | H3 | 111.4° | 109.9° |
| CAJ | CAO | H6 | 107.9° | 110.5° |
| CAH | CAQ | CAO | 95.7° | 102.1° |
| CAH | CAQ | OAR | 106.6° | 110.9° |
| CAQ | CAH | H2 | 110.7° | 110.6° |
| CAH | CAQ | H7 | 115.1° | 110.9° |
| CAV | CAU | H8 | 107.2° | 109.5° |
| CAV | CAU | H9 | 107.2° | 109.5° |
| CAU | CAV | H10 | 107.1° | 109.5° |
| CAU | CAV | H11 | 107.1° | 109.5° |
| CAO | CAQ | OAR | 104.9° | 110.9° |
| CAQ | CAO | OAP | 114.2° | 110.5° |
| CAQ | CAO | H6 | 108.4° | 110.6° |
| CAO | CAQ | H7 | 115.4° | 110.9° |
| OAR | CAQ | H7 | 116.7° | 110.8° |
| CAQ | OAR | H18 | 109.5° | 114.0° |
| OAP | CAO | H6 | 109.6° | 110.5° |
| CAO | OAP | H17 | 109.5° | 114.0° |
| H4 | CAK | H5 | 109.5° | 109.5° |
| H8 | CAU | H9 | 109.5° | 109.5° |
| H10 | CAV | H11 | 109.5° | 109.4° |
| H12 | CAW | H13 | 109.5° | 109.5° |
| H14 | N6 | H15 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAY | CAX | OAZ | CAW | 174.7° | 180.0° |
| OAY | CAX | CAW | CAV | 122.3° | 0.0° |
| OAY | CAX | CAW | H12 | 1.4° | 120.0° |
| OAY | CAX | CAW | H13 | 116.8° | 120.0° |
| OAY | CAX | OAZ | H19 | 0.0° | 0.0° |
| N6 | C6 | C5 | N7 | 0.6° | 0.0° |
| N6 | C6 | C5 | N1 | 179.7° | 180.0° |
| N6 | C6 | C5 | C4 | 179.4° | 180.0° |
| N6 | C6 | N1 | C2 | 178.9° | 180.0° |
| C6 | N6 | H14 | H15 | 120.0° | 179.9° |
| OAZ | CAX | CAW | CAV | 62.8° | 180.0° |
| OAZ | CAX | CAW | H12 | 176.4° | 60.0° |
| OAZ | CAX | CAW | H13 | 58.1° | 60.0° |
| CAX | CAW | CAV | H12 | 120.9° | 120.0° |
| CAX | CAW | CAV | H13 | 120.9° | 120.0° |
| CAX | CAW | CAV | CAU | 66.7° | 180.0° |
| CAX | CAW | CAV | H10 | 172.0° | 60.0° |
| CAX | CAW | CAV | H11 | 54.6° | 60.0° |
| CAX | CAW | H12 | H13 | 117.2° | 119.9° |
| CAW | CAX | OAZ | H19 | 174.7° | 180.0° |
| N7 | C5 | C6 | C4 | 180.0° | 180.0° |
| N7 | C5 | C6 | N1 | 179.7° | 180.0° |
| C5 | N7 | C8 | SAT | 179.0° | 180.0° |
| C5 | N7 | C8 | N9 | 0.0° | 0.0° |
| N7 | C5 | C4 | N9 | 0.3° | 0.1° |
| N7 | C5 | C4 | N3 | 179.7° | 179.8° |
| C8 | N7 | C5 | C6 | 179.8° | 180.0° |
| C8 | N7 | C5 | C4 | 0.2° | 0.1° |
| N7 | C8 | SAT | N9 | 178.8° | 180.0° |
| N7 | C8 | SAT | CAU | 65.0° | 0.0° |
| N7 | C8 | N9 | C4 | 0.2° | 0.0° |
| N7 | C8 | N9 | CAH | 179.8° | 179.7° |
| C5 | C6 | N1 | C2 | 0.8° | 0.1° |
| C6 | C5 | C4 | N9 | 179.6° | 180.0° |
| C6 | C5 | C4 | N3 | 0.3° | 0.2° |
| C5 | C6 | N6 | H14 | 179.7° | 0.0° |
| C5 | C6 | N6 | H15 | 59.6° | 180.0° |
| N1 | C6 | C5 | C4 | 0.3° | 0.0° |
| C6 | N1 | C2 | N3 | 0.7° | 0.3° |
| C6 | N1 | C2 | H1 | 179.3° | 180.0° |
| N1 | C6 | N6 | H14 | 0.0° | 179.9° |
| N1 | C6 | N6 | H15 | 120.0° | 0.0° |
| C5 | C4 | N9 | C8 | 0.3° | 0.0° |
| C5 | C4 | N9 | N3 | 180.0° | 179.8° |
| C5 | C4 | N3 | C2 | 0.4° | 0.4° |
| C5 | C4 | N9 | CAH | 179.7° | 179.7° |
| SAT | C8 | N9 | C4 | 179.1° | 180.0° |
| SAT | C8 | N9 | CAH | 0.9° | 0.3° |
| C8 | SAT | CAU | CAV | 175.1° | 180.0° |
| C8 | SAT | CAU | H8 | 53.9° | 60.0° |
| C8 | SAT | CAU | H9 | 63.6° | 60.0° |
| CAU | SAT | C8 | N9 | 113.8° | 180.0° |
| SAT | CAU | CAV | CAW | 57.6° | 180.0° |
| SAT | CAU | CAV | H8 | 121.3° | 120.0° |
| SAT | CAU | CAV | H9 | 121.2° | 120.0° |
| SAT | CAU | H8 | H9 | 116.0° | 120.0° |
| SAT | CAU | CAV | H10 | 178.9° | 60.0° |
| SAT | CAU | CAV | H11 | 63.7° | 60.0° |
| N1 | C2 | N3 | C4 | 0.0° | 0.5° |
| N1 | C2 | N3 | H1 | 180.0° | 179.7° |
| C8 | N9 | CAH | OAI | 46.4° | 39.6° |
| C8 | N9 | C4 | CAH | 180.0° | 179.7° |
| C8 | N9 | C4 | N3 | 179.7° | 179.8° |
| C8 | N9 | CAH | CAQ | 62.4° | 74.6° |
| C8 | N9 | CAH | H2 | 172.4° | 162.5° |
| NAL | CAK | CAJ | H4 | 119.5° | 120.0° |
| NAL | CAK | CAJ | H5 | 119.5° | 120.0° |
| NAL | CAK | CAJ | OAI | 178.5° | 67.1° |
| NAL | CAK | CAJ | CAO | 85.3° | 175.0° |
| CAK | NAL | NAM | NAN | 178.2° | 106.3° |
| NAL | CAK | CAJ | H3 | 67.7° | 54.0° |
| NAL | CAK | H4 | H5 | 121.4° | 120.1° |
| CAK | CAJ | OAI | CAO | 131.4° | 119.5° |
| CAK | CAJ | OAI | H3 | 111.2° | 121.1° |
| CAK | CAJ | OAI | CAH | 149.9° | 145.9° |
| CAJ | CAK | NAL | NAM | 73.8° | 120.0° |
| CAK | CAJ | CAO | H3 | 153.2° | 121.0° |
| CAK | CAJ | CAO | CAQ | 69.2° | 121.6° |
| CAK | CAJ | CAO | OAP | 166.8° | 119.8° |
| CAJ | CAK | H4 | H5 | 121.4° | 120.0° |
| CAK | CAJ | CAO | H6 | 45.7° | 2.8° |
| CAJ | OAI | CAH | N9 | 168.0° | 158.7° |
| OAI | CAJ | CAO | H3 | 117.7° | 119.4° |
| CAJ | OAI | CAH | CAQ | 49.1° | 40.0° |
| OAI | CAJ | CAO | CAQ | 19.9° | 2.0° |
| OAI | CAJ | CAO | OAP | 104.1° | 120.7° |
| CAJ | OAI | CAH | H2 | 66.7° | 78.4° |
| OAI | CAJ | CAK | H4 | 59.0° | 172.9° |
| OAI | CAJ | CAK | H5 | 62.0° | 52.9° |
| OAI | CAJ | CAO | H6 | 134.8° | 116.7° |
| OAI | CAH | N9 | C4 | 133.6° | 140.9° |
| OAI | CAH | N9 | CAQ | 108.8° | 114.2° |
| OAI | CAH | N9 | H2 | 126.0° | 122.9° |
| CAH | OAI | CAJ | CAO | 18.5° | 26.5° |
| OAI | CAH | CAQ | H2 | 117.1° | 118.5° |
| OAI | CAH | CAQ | CAO | 59.0° | 37.0° |
| OAI | CAH | CAQ | OAR | 166.5° | 155.2° |
| CAH | OAI | CAJ | H3 | 98.9° | 92.9° |
| OAI | CAH | CAQ | H7 | 62.5° | 81.2° |
| N9 | C4 | N3 | C2 | 179.5° | 179.8° |
| C4 | N9 | CAH | CAQ | 117.6° | 105.0° |
| C4 | N9 | CAH | H2 | 7.6° | 17.9° |
| N3 | C4 | N9 | CAH | 0.3° | 0.1° |
| C4 | N3 | C2 | H1 | 179.9° | 179.8° |
| CAW | CAV | CAU | H10 | 121.3° | 120.0° |
| CAW | CAV | CAU | H11 | 121.3° | 120.1° |
| CAW | CAV | CAU | H8 | 178.9° | 60.0° |
| CAW | CAV | CAU | H9 | 63.7° | 60.0° |
| CAW | CAV | H10 | H11 | 115.8° | 120.0° |
| CAV | CAW | H12 | H13 | 117.2° | 120.0° |
| N9 | CAH | CAQ | H2 | 125.3° | 122.8° |
| N9 | CAH | CAQ | CAO | 176.7° | 155.7° |
| N9 | CAH | CAQ | OAR | 75.9° | 86.1° |
| N9 | CAH | CAQ | H7 | 55.2° | 37.5° |
| NAM | NAL | CAK | H4 | 166.7° | 0.1° |
| NAM | NAL | CAK | H5 | 45.7° | 120.0° |
| CAJ | CAO | CAQ | CAH | 48.3° | 20.9° |
| CAJ | CAO | CAQ | OAP | 123.0° | 118.6° |
| CAJ | CAO | CAQ | H6 | 114.5° | 118.7° |
| CAJ | CAO | CAQ | OAR | 157.2° | 139.1° |
| CAJ | CAO | OAP | H6 | 120.1° | 122.6° |
| CAO | CAJ | CAK | H4 | 155.2° | 55.0° |
| CAO | CAJ | CAK | H5 | 34.2° | 65.0° |
| CAJ | CAO | CAQ | H7 | 72.9° | 97.3° |
| CAJ | CAO | OAP | H17 | 180.0° | 61.5° |
| CAH | CAQ | CAO | OAR | 108.9° | 118.2° |
| CAH | CAQ | CAO | H7 | 121.3° | 118.2° |
| CAH | CAQ | OAR | H7 | 130.1° | 123.6° |
| CAH | CAQ | CAO | OAP | 74.7° | 97.8° |
| CAH | CAQ | CAO | H6 | 162.8° | 139.6° |
| CAH | CAQ | OAR | H18 | 180.0° | 180.0° |
| CAV | CAU | H8 | H9 | 116.0° | 120.0° |
| CAU | CAV | H10 | H11 | 115.8° | 120.0° |
| CAU | CAV | CAW | H12 | 54.2° | 60.0° |
| CAU | CAV | CAW | H13 | 172.4° | 60.0° |
| CAO | CAQ | OAR | H7 | 129.1° | 123.7° |
| CAQ | CAO | OAP | H6 | 121.9° | 122.7° |
| CAO | CAQ | CAH | H2 | 58.1° | 81.4° |
| CAQ | CAO | CAJ | H3 | 137.6° | 117.4° |
| CAQ | CAO | OAP | H17 | 62.0° | 176.2° |
| CAO | CAQ | OAR | H18 | 79.2° | 67.3° |
| OAR | CAQ | CAO | OAP | 34.2° | 20.4° |
| OAR | CAQ | CAH | H2 | 49.4° | 36.8° |
| OAR | CAQ | CAO | H6 | 88.3° | 102.2° |
| OAP | CAO | CAJ | H3 | 13.6° | 1.3° |
| OAP | CAO | CAQ | H7 | 164.1° | 144.0° |
| H2 | CAH | CAQ | H7 | 179.6° | 160.3° |
| H3 | CAJ | CAK | H4 | 51.8° | 66.0° |
| H3 | CAJ | CAK | H5 | 172.7° | 174.0° |
| H3 | CAJ | CAO | H6 | 107.5° | 123.8° |
| H6 | CAO | CAQ | H7 | 41.5° | 21.4° |
| H6 | CAO | OAP | H17 | 59.9° | 61.1° |
| H7 | CAQ | OAR | H18 | 49.9° | 56.4° |
| H8 | CAU | CAV | H10 | 59.8° | 60.0° |
| H8 | CAU | CAV | H11 | 57.5° | 180.0° |
| H9 | CAU | CAV | H10 | 57.7° | 180.0° |
| H9 | CAU | CAV | H11 | 175.0° | 60.1° |
| H10 | CAV | CAW | H12 | 67.1° | 179.9° |
| H10 | CAV | CAW | H13 | 51.1° | 60.0° |
| H11 | CAV | CAW | H12 | 175.5° | 60.0° |
| H11 | CAV | CAW | H13 | 66.3° | 180.0° |
