K2K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N6 | C6 | sing | 1.38Å | 1.33Å | |
| N7 | C8 | doub | 1.30Å | 1.34Å | Aromatic |
| N7 | C5 | sing | 1.35Å | 1.34Å | Aromatic |
| C6 | C5 | doub | 1.41Å | 1.40Å | Aromatic |
| C6 | N1 | sing | 1.33Å | 1.35Å | Aromatic |
| OBF | CAM | sing | 1.43Å | 1.42Å | |
| C8 | N9 | sing | 1.36Å | 1.34Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.38Å | Aromatic |
| CAM | CAL | sing | 1.54Å | 1.50Å | |
| CAM | CAN | sing | 1.54Å | 1.52Å | |
| CAL | OBG | sing | 1.43Å | 1.44Å | |
| CAL | CAK | sing | 1.55Å | 1.53Å | |
| N1 | C2 | doub | 1.32Å | 1.32Å | Aromatic |
| N9 | C4 | sing | 1.37Å | 1.32Å | Aromatic |
| N9 | CAK | sing | 1.46Å | 1.49Å | |
| C4 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.32Å | Aromatic |
| CAK | OAO | sing | 1.44Å | 1.48Å | |
| CAN | OAO | sing | 1.44Å | 1.48Å | |
| CAN | CAP | sing | 1.53Å | 1.55Å | |
| CAP | NAQ | sing | 1.47Å | 1.46Å | |
| NBE | CBB | sing | 1.38Å | 1.33Å | |
| NAQ | CAR | sing | 1.47Å | 1.47Å | |
| CBB | NBA | doub | 1.33Å | 1.34Å | Aromatic |
| CBB | CBC | sing | 1.41Å | 1.39Å | Aromatic |
| NBA | CAZ | sing | 1.32Å | 1.33Å | Aromatic |
| NBD | CBC | sing | 1.35Å | 1.34Å | Aromatic |
| NBD | CAV | doub | 1.31Å | 1.34Å | Aromatic |
| CBC | CAX | doub | 1.41Å | 1.38Å | Aromatic |
| CAR | CAS | sing | 1.53Å | 1.53Å | |
| CAZ | NAY | doub | 1.32Å | 1.32Å | Aromatic |
| CAV | CAU | sing | 1.43Å | 1.44Å | |
| CAV | NAW | sing | 1.37Å | 1.33Å | Aromatic |
| CAX | NAY | sing | 1.33Å | 1.34Å | Aromatic |
| CAX | NAW | sing | 1.37Å | 1.32Å | Aromatic |
| CAU | CAT | trip | 1.17Å | 1.25Å | |
| CAT | CAS | sing | 1.47Å | 1.48Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| CAK | H3 | sing | 1.09Å | 1.10Å | |
| CAL | H4 | sing | 1.09Å | 1.10Å | |
| CAM | H5 | sing | 1.09Å | 1.10Å | |
| CAN | H6 | sing | 1.09Å | 1.10Å | |
| CAP | H7 | sing | 1.09Å | 1.10Å | |
| CAP | H8 | sing | 1.09Å | 1.10Å | |
| CAR | H9 | sing | 1.09Å | 1.10Å | |
| CAR | H10 | sing | 1.09Å | 1.10Å | |
| CAS | H11 | sing | 1.09Å | 1.10Å | |
| CAS | H12 | sing | 1.09Å | 1.10Å | |
| CAZ | H13 | sing | 1.08Å | 1.08Å | |
| N6 | H14 | sing | 0.97Å | 1.00Å | |
| N6 | H15 | sing | 0.97Å | 1.00Å | |
| NAQ | H16 | sing | 1.01Å | 1.00Å | |
| NAW | H18 | sing | 0.97Å | 1.00Å | |
| NBE | H20 | sing | 0.97Å | 1.00Å | |
| NBE | H21 | sing | 0.97Å | 1.00Å | |
| OBF | H22 | sing | 0.97Å | 0.95Å | |
| OBG | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N6 | C6 | C5 | 121.5° | 120.7° |
| N6 | C6 | N1 | 119.6° | 120.8° |
| C6 | N6 | H14 | 109.5° | 120.0° |
| C6 | N6 | H15 | 109.5° | 120.0° |
| C8 | N7 | C5 | 108.6° | 109.5° |
| N7 | C8 | N9 | 108.2° | 110.0° |
| N7 | C8 | H2 | 125.9° | 125.0° |
| N7 | C5 | C6 | 135.8° | 134.7° |
| N7 | C5 | C4 | 106.5° | 107.1° |
| C5 | C6 | N1 | 118.9° | 118.4° |
| C6 | C5 | C4 | 117.7° | 118.2° |
| C6 | N1 | C2 | 121.1° | 121.2° |
| OBF | CAM | CAL | 106.8° | 110.5° |
| OBF | CAM | CAN | 107.2° | 110.5° |
| OBF | CAM | H5 | 117.9° | 110.6° |
| CAM | OBF | H22 | 109.5° | 114.0° |
| C8 | N9 | C4 | 108.6° | 107.4° |
| C8 | N9 | CAK | 132.7° | 126.3° |
| N9 | C8 | H2 | 125.9° | 125.0° |
| C5 | C4 | N9 | 108.1° | 106.0° |
| C5 | C4 | N3 | 120.6° | 119.1° |
| CAL | CAM | CAN | 88.6° | 104.1° |
| CAM | CAL | OBG | 111.2° | 110.5° |
| CAM | CAL | CAK | 104.6° | 104.1° |
| CAM | CAL | H4 | 109.7° | 110.6° |
| CAL | CAM | H5 | 116.4° | 110.5° |
| CAM | CAN | OAO | 95.6° | 104.8° |
| CAM | CAN | CAP | 121.5° | 110.4° |
| CAN | CAM | H5 | 116.0° | 110.5° |
| CAM | CAN | H6 | 109.0° | 110.4° |
| OBG | CAL | CAK | 111.4° | 110.5° |
| OBG | CAL | H4 | 110.5° | 110.4° |
| CAL | OBG | H23 | 109.5° | 114.0° |
| CAL | CAK | N9 | 126.1° | 110.4° |
| CAL | CAK | OAO | 98.0° | 104.8° |
| CAL | CAK | H3 | 111.2° | 110.4° |
| CAK | CAL | H4 | 109.2° | 110.5° |
| N1 | C2 | N3 | 121.7° | 122.5° |
| N1 | C2 | H1 | 119.1° | 118.7° |
| C4 | N9 | CAK | 118.6° | 126.3° |
| N9 | C4 | N3 | 131.3° | 134.9° |
| N9 | CAK | OAO | 94.7° | 110.4° |
| N9 | CAK | H3 | 111.9° | 110.4° |
| C4 | N3 | C2 | 120.0° | 120.6° |
| N3 | C2 | H1 | 119.2° | 118.8° |
| CAK | OAO | CAN | 104.5° | 105.3° |
| OAO | CAK | H3 | 111.9° | 110.4° |
| OAO | CAN | CAP | 111.6° | 110.4° |
| OAO | CAN | H6 | 109.6° | 110.3° |
| CAN | CAP | NAQ | 100.6° | 109.5° |
| CAP | CAN | H6 | 108.7° | 110.4° |
| CAN | CAP | H7 | 111.6° | 109.5° |
| CAN | CAP | H8 | 111.6° | 109.5° |
| CAP | NAQ | CAR | 117.2° | 111.0° |
| NAQ | CAP | H7 | 111.6° | 109.5° |
| NAQ | CAP | H8 | 111.7° | 109.5° |
| CAP | NAQ | H16 | 107.5° | 111.0° |
| NBE | CBB | NBA | 119.6° | 120.8° |
| NBE | CBB | CBC | 121.3° | 120.8° |
| CBB | NBE | H20 | 109.5° | 120.0° |
| CBB | NBE | H21 | 109.5° | 120.0° |
| NAQ | CAR | CAS | 101.4° | 109.5° |
| NAQ | CAR | H9 | 111.4° | 109.5° |
| NAQ | CAR | H10 | 111.4° | 109.5° |
| CAR | NAQ | H16 | 107.5° | 111.0° |
| NBA | CBB | CBC | 119.1° | 118.5° |
| CBB | NBA | CAZ | 120.6° | 121.2° |
| CBB | CBC | NBD | 134.8° | 134.4° |
| CBB | CBC | CAX | 118.0° | 118.1° |
| NBA | CAZ | NAY | 122.0° | 122.6° |
| NBA | CAZ | H13 | 119.0° | 118.8° |
| CBC | NBD | CAV | 108.0° | 109.4° |
| NBD | CBC | CAX | 107.2° | 107.4° |
| NBD | CAV | CAU | 128.4° | 125.2° |
| NBD | CAV | NAW | 108.7° | 109.6° |
| CBC | CAX | NAY | 120.1° | 119.0° |
| CBC | CAX | NAW | 107.3° | 106.3° |
| CAR | CAS | CAT | 106.5° | 109.5° |
| CAS | CAR | H9 | 111.5° | 109.5° |
| CAS | CAR | H10 | 111.5° | 109.5° |
| CAR | CAS | H11 | 110.2° | 109.4° |
| CAR | CAS | H12 | 110.2° | 109.5° |
| CAZ | NAY | CAX | 120.1° | 120.6° |
| NAY | CAZ | H13 | 119.0° | 118.7° |
| CAU | CAV | NAW | 122.8° | 125.2° |
| CAV | CAU | CAT | 174.4° | 180.0° |
| CAV | NAW | CAX | 108.8° | 107.3° |
| CAV | NAW | H18 | 125.6° | 126.4° |
| NAY | CAX | NAW | 132.6° | 134.7° |
| CAX | NAW | H18 | 125.6° | 126.4° |
| CAU | CAT | CAS | 174.4° | 180.0° |
| CAT | CAS | H11 | 110.2° | 109.4° |
| CAT | CAS | H12 | 110.2° | 109.5° |
| H7 | CAP | H8 | 109.5° | 109.5° |
| H9 | CAR | H10 | 109.4° | 109.4° |
| H11 | CAS | H12 | 109.5° | 109.4° |
| H14 | N6 | H15 | 109.5° | 120.0° |
| H20 | NBE | H21 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N6 | C6 | C5 | N7 | 0.5° | 0.7° |
| N6 | C6 | C5 | N1 | 179.7° | 179.2° |
| N6 | C6 | C5 | C4 | 179.9° | 180.0° |
| N6 | C6 | N1 | C2 | 179.7° | 179.8° |
| C6 | N6 | H14 | H15 | 120.0° | 180.0° |
| C8 | N7 | C5 | C6 | 179.6° | 179.4° |
| N7 | C8 | N9 | H2 | 180.0° | 179.9° |
| C8 | N7 | C5 | C4 | 0.1° | 0.0° |
| N7 | C8 | N9 | C4 | 1.3° | 0.1° |
| N7 | C8 | N9 | CAK | 177.8° | 179.9° |
| N7 | C5 | C6 | C4 | 179.6° | 179.3° |
| N7 | C5 | C6 | N1 | 179.8° | 179.9° |
| C5 | N7 | C8 | N9 | 0.8° | 0.1° |
| N7 | C5 | C4 | N9 | 0.7° | 0.0° |
| N7 | C5 | C4 | N3 | 179.9° | 180.0° |
| C5 | N7 | C8 | H2 | 179.2° | 180.0° |
| C5 | C6 | N1 | C2 | 0.0° | 0.6° |
| C6 | C5 | C4 | N9 | 179.5° | 179.5° |
| C6 | C5 | C4 | N3 | 0.3° | 0.5° |
| C5 | C6 | N6 | H14 | 179.7° | 0.0° |
| C5 | C6 | N6 | H15 | 59.7° | 180.0° |
| N1 | C6 | C5 | C4 | 0.2° | 0.8° |
| C6 | N1 | C2 | N3 | 0.1° | 0.0° |
| C6 | N1 | C2 | H1 | 179.9° | 179.7° |
| N1 | C6 | N6 | H14 | 0.0° | 179.2° |
| N1 | C6 | N6 | H15 | 120.0° | 0.8° |
| OBF | CAM | CAL | CAN | 107.5° | 118.6° |
| OBF | CAM | CAL | H5 | 134.0° | 122.7° |
| OBF | CAM | CAN | H5 | 134.0° | 122.7° |
| OBF | CAM | CAL | OBG | 44.3° | 0.1° |
| OBF | CAM | CAL | CAK | 164.7° | 118.6° |
| OBF | CAM | CAN | OAO | 171.8° | 142.6° |
| OBF | CAM | CAN | CAP | 68.7° | 98.6° |
| OBF | CAM | CAL | H4 | 78.2° | 122.7° |
| OBF | CAM | CAN | H6 | 58.8° | 23.8° |
| C8 | N9 | C4 | C5 | 1.3° | 0.1° |
| C8 | N9 | CAK | CAL | 55.8° | 91.8° |
| C8 | N9 | C4 | CAK | 177.0° | 180.0° |
| C8 | N9 | C4 | N3 | 179.6° | 180.0° |
| C8 | N9 | CAK | OAO | 47.7° | 23.5° |
| C8 | N9 | CAK | H3 | 163.5° | 145.8° |
| C5 | C4 | N9 | N3 | 179.1° | 179.9° |
| C5 | C4 | N9 | CAK | 178.3° | 180.0° |
| C5 | C4 | N3 | C2 | 0.3° | 0.1° |
| CAL | CAM | CAN | H5 | 118.8° | 118.7° |
| CAM | CAL | OBG | CAK | 116.3° | 114.7° |
| CAM | CAL | OBG | H4 | 122.0° | 122.7° |
| CAM | CAL | CAK | H4 | 117.3° | 118.8° |
| CAM | CAL | CAK | N9 | 74.8° | 142.8° |
| CAM | CAL | CAK | OAO | 27.0° | 23.9° |
| CAL | CAM | CAN | OAO | 64.6° | 24.0° |
| CAL | CAM | CAN | CAP | 175.8° | 142.8° |
| CAM | CAL | CAK | H3 | 144.3° | 94.9° |
| CAL | CAM | CAN | H6 | 48.4° | 94.8° |
| CAL | CAM | OBF | H22 | 180.0° | 61.5° |
| CAM | CAL | OBG | H23 | 180.0° | 65.3° |
| CAN | CAM | CAL | OBG | 63.2° | 118.7° |
| CAN | CAM | CAL | CAK | 57.2° | 0.0° |
| CAM | CAN | OAO | CAK | 53.3° | 40.5° |
| CAM | CAN | OAO | CAP | 127.1° | 118.8° |
| CAM | CAN | OAO | H6 | 112.5° | 118.9° |
| CAM | CAN | CAP | H6 | 127.6° | 122.4° |
| CAM | CAN | CAP | NAQ | 175.9° | 175.0° |
| CAN | CAM | CAL | H4 | 174.3° | 118.7° |
| CAM | CAN | CAP | H7 | 57.4° | 55.0° |
| CAM | CAN | CAP | H8 | 65.5° | 65.0° |
| CAN | CAM | OBF | H22 | 86.2° | 176.1° |
| OBG | CAL | CAK | H4 | 122.4° | 122.5° |
| OBG | CAL | CAK | N9 | 164.9° | 98.5° |
| OBG | CAL | CAK | OAO | 93.2° | 142.6° |
| OBG | CAL | CAK | H3 | 24.0° | 23.8° |
| OBG | CAL | CAM | H5 | 178.4° | 122.6° |
| CAL | CAK | N9 | C4 | 120.4° | 88.1° |
| CAL | CAK | N9 | OAO | 103.5° | 115.3° |
| CAL | CAK | N9 | H3 | 140.7° | 122.4° |
| CAL | CAK | OAO | H3 | 116.7° | 118.9° |
| CAL | CAK | OAO | CAN | 16.3° | 40.5° |
| CAK | CAL | CAM | H5 | 61.3° | 118.7° |
| CAK | CAL | OBG | H23 | 63.7° | 180.0° |
| N1 | C2 | N3 | C4 | 0.1° | 0.3° |
| N1 | C2 | N3 | H1 | 180.0° | 179.7° |
| N9 | C4 | N3 | C2 | 179.3° | 180.0° |
| C4 | N9 | CAK | OAO | 136.1° | 156.5° |
| C4 | N9 | C8 | H2 | 178.7° | 180.0° |
| C4 | N9 | CAK | H3 | 20.3° | 34.2° |
| CAK | N9 | C4 | N3 | 2.6° | 0.0° |
| N9 | CAK | OAO | H3 | 115.8° | 122.3° |
| N9 | CAK | OAO | CAN | 143.8° | 159.3° |
| CAK | N9 | C8 | H2 | 2.3° | 0.0° |
| N9 | CAK | CAL | H4 | 42.5° | 24.0° |
| C4 | N3 | C2 | H1 | 179.9° | 180.0° |
| CAK | OAO | CAN | CAP | 179.6° | 159.4° |
| OAO | CAK | CAL | H4 | 144.4° | 94.8° |
| CAK | OAO | CAN | H6 | 59.2° | 78.3° |
| OAO | CAN | CAP | H6 | 120.9° | 122.3° |
| OAO | CAN | CAP | NAQ | 72.6° | 69.6° |
| CAN | OAO | CAK | H3 | 100.4° | 78.4° |
| OAO | CAN | CAM | H5 | 54.2° | 94.7° |
| OAO | CAN | CAP | H7 | 168.8° | 170.4° |
| OAO | CAN | CAP | H8 | 45.9° | 50.4° |
| CAN | CAP | NAQ | H7 | 118.5° | 120.0° |
| CAN | CAP | NAQ | H8 | 118.6° | 120.0° |
| CAN | CAP | NAQ | CAR | 156.7° | 180.0° |
| CAP | CAN | CAM | H5 | 65.3° | 24.1° |
| CAN | CAP | H7 | H8 | 124.1° | 120.0° |
| CAN | CAP | NAQ | H16 | 82.2° | 56.0° |
| CAP | NAQ | CAR | H16 | 121.1° | 124.0° |
| CAP | NAQ | CAR | CAS | 173.6° | 180.0° |
| NAQ | CAP | CAN | H6 | 48.3° | 52.7° |
| NAQ | CAP | H7 | H8 | 124.1° | 120.0° |
| CAP | NAQ | CAR | H9 | 54.9° | 60.0° |
| CAP | NAQ | CAR | H10 | 67.7° | 59.9° |
| NBE | CBB | NBA | CBC | 179.7° | 179.5° |
| NBE | CBB | NBA | CAZ | 179.8° | 180.0° |
| NBE | CBB | CBC | NBD | 0.3° | 0.3° |
| NBE | CBB | CBC | CAX | 179.9° | 179.8° |
| CBB | NBE | H20 | H21 | 120.0° | 180.0° |
| NAQ | CAR | CAS | H9 | 118.7° | 120.0° |
| NAQ | CAR | CAS | H10 | 118.7° | 120.0° |
| NAQ | CAR | CAS | CAT | 52.6° | 180.0° |
| CAR | NAQ | CAP | H7 | 38.1° | 60.0° |
| CAR | NAQ | CAP | H8 | 84.7° | 60.0° |
| NAQ | CAR | H9 | H10 | 123.7° | 120.0° |
| NAQ | CAR | CAS | H11 | 172.1° | 60.0° |
| NAQ | CAR | CAS | H12 | 67.0° | 59.9° |
| NBA | CBB | CBC | NBD | 179.9° | 179.8° |
| NBA | CBB | CBC | CAX | 0.2° | 0.3° |
| CBB | NBA | CAZ | NAY | 0.1° | 0.3° |
| CBB | NBA | CAZ | H13 | 179.9° | 179.7° |
| NBA | CBB | NBE | H20 | 0.0° | 0.0° |
| NBA | CBB | NBE | H21 | 120.0° | 180.0° |
| CBC | CBB | NBA | CAZ | 0.1° | 0.5° |
| CBB | CBC | NBD | CAX | 179.8° | 179.9° |
| CBB | CBC | NBD | CAV | 179.4° | 179.9° |
| CBB | CBC | CAX | NAY | 0.2° | 0.1° |
| CBB | CBC | CAX | NAW | 179.6° | 179.9° |
| CBC | CBB | NBE | H20 | 179.7° | 179.5° |
| CBC | CBB | NBE | H21 | 60.3° | 0.5° |
| NBA | CAZ | NAY | H13 | 180.0° | 180.0° |
| NBA | CAZ | NAY | CAX | 0.2° | 0.0° |
| CBC | NBD | CAV | CAU | 179.7° | 180.0° |
| CBC | NBD | CAV | NAW | 0.4° | 0.3° |
| NBD | CBC | CAX | NAY | 179.9° | 179.9° |
| NBD | CBC | CAX | NAW | 0.2° | 0.0° |
| CAV | NBD | CBC | CAX | 0.4° | 0.1° |
| NBD | CAV | CAU | NAW | 179.2° | 179.6° |
| NBD | CAV | NAW | CAX | 0.3° | 0.3° |
| NBD | CAV | CAU | CAT | 176.2° | 58.6° |
| NBD | CAV | NAW | H18 | 179.7° | 179.8° |
| CBC | CAX | NAY | CAZ | 0.3° | 0.2° |
| CBC | CAX | NAW | CAV | 0.0° | 0.2° |
| CBC | CAX | NAY | NAW | 179.8° | 179.8° |
| CBC | CAX | NAW | H18 | 180.0° | 179.9° |
| CAR | CAS | CAT | CAU | 115.8° | 98.0° |
| CAR | CAS | CAT | H11 | 119.5° | 120.0° |
| CAR | CAS | CAT | H12 | 119.5° | 120.0° |
| CAS | CAR | H9 | H10 | 123.8° | 120.0° |
| CAR | CAS | H11 | H12 | 121.4° | 120.0° |
| CAS | CAR | NAQ | H16 | 65.3° | 56.0° |
| CAZ | NAY | CAX | NAW | 179.5° | 180.0° |
| CAU | CAV | NAW | CAX | 179.6° | 180.0° |
| CAV | CAU | CAT | CAS | 24.2° | 156.2° |
| CAU | CAV | NAW | H18 | 0.4° | 0.1° |
| CAV | NAW | CAX | NAY | 179.8° | 180.0° |
| CAV | NAW | CAX | H18 | 180.0° | 179.9° |
| NAW | CAV | CAU | CAT | 3.0° | 121.8° |
| CAX | NAY | CAZ | H13 | 179.8° | 180.0° |
| NAY | CAX | NAW | H18 | 0.2° | 0.1° |
| CAU | CAT | CAS | H11 | 124.6° | 142.0° |
| CAU | CAT | CAS | H12 | 3.7° | 22.1° |
| CAT | CAS | CAR | H9 | 66.1° | 60.0° |
| CAT | CAS | CAR | H10 | 171.3° | 60.0° |
| CAT | CAS | H11 | H12 | 121.4° | 120.0° |
| H3 | CAK | CAL | H4 | 98.4° | 146.4° |
| H4 | CAL | CAM | H5 | 55.8° | 0.0° |
| H4 | CAL | OBG | H23 | 58.0° | 57.4° |
| H5 | CAM | CAN | H6 | 167.2° | 146.5° |
| H5 | CAM | OBF | H22 | 46.7° | 61.2° |
| H6 | CAN | CAP | H7 | 70.3° | 67.3° |
| H6 | CAN | CAP | H8 | 166.9° | 172.6° |
| H7 | CAP | NAQ | H16 | 159.2° | 176.0° |
| H8 | CAP | NAQ | H16 | 36.4° | 63.9° |
| H9 | CAR | CAS | H11 | 53.4° | 60.0° |
| H9 | CAR | CAS | H12 | 174.3° | 180.0° |
| H9 | CAR | NAQ | H16 | 175.9° | 64.0° |
| H10 | CAR | CAS | H11 | 69.2° | 180.0° |
| H10 | CAR | CAS | H12 | 51.7° | 60.1° |
| H10 | CAR | NAQ | H16 | 53.4° | 176.1° |
