DKW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAW | CAV | trip | 1.17Å | 1.19Å | |
| CAV | CAU | sing | 1.47Å | 1.49Å | |
| N6 | C6 | sing | 1.38Å | 1.33Å | |
| N7 | C5 | sing | 1.35Å | 1.32Å | Aromatic |
| N7 | C8 | doub | 1.30Å | 1.31Å | Aromatic |
| C6 | C5 | doub | 1.41Å | 1.36Å | Aromatic |
| C6 | N1 | sing | 1.33Å | 1.39Å | Aromatic |
| OAS | CAR | doub | 1.21Å | 1.24Å | |
| C5 | C4 | sing | 1.41Å | 1.39Å | Aromatic |
| C8 | N9 | sing | 1.36Å | 1.33Å | Aromatic |
| CAU | NAT | sing | 1.46Å | 1.47Å | |
| OAL | CAM | sing | 1.44Å | 1.46Å | |
| OAL | CAK | sing | 1.44Å | 1.50Å | |
| NAT | CAR | sing | 1.35Å | 1.33Å | |
| CAR | CAM | sing | 1.51Å | 1.57Å | |
| N1 | C2 | doub | 1.32Å | 1.40Å | Aromatic |
| CAM | CAN | sing | 1.55Å | 1.54Å | |
| C4 | N9 | sing | 1.37Å | 1.32Å | Aromatic |
| C4 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| N9 | CAK | sing | 1.46Å | 1.45Å | |
| C2 | N3 | sing | 1.32Å | 1.33Å | Aromatic |
| CAK | CAP | sing | 1.54Å | 1.44Å | |
| CAN | CAP | sing | 1.55Å | 1.57Å | |
| CAN | OAO | sing | 1.43Å | 1.44Å | |
| CAP | OAQ | sing | 1.43Å | 1.44Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| CAK | H3 | sing | 1.09Å | 1.10Å | |
| CAM | H4 | sing | 1.09Å | 1.10Å | |
| CAN | H5 | sing | 1.09Å | 1.10Å | |
| CAP | H6 | sing | 1.09Å | 1.10Å | |
| CAU | H7 | sing | 1.09Å | 1.10Å | |
| CAU | H8 | sing | 1.09Å | 1.10Å | |
| CAW | H9 | sing | 1.05Å | 1.06Å | |
| N6 | H10 | sing | 0.97Å | 1.00Å | |
| N6 | H11 | sing | 0.97Å | 1.00Å | |
| NAT | H12 | sing | 0.97Å | 1.00Å | |
| OAO | H13 | sing | 0.97Å | 0.95Å | |
| OAQ | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAW | CAV | CAU | 178.0° | 180.0° |
| CAV | CAW | H9 | 180.0° | 179.9° |
| CAV | CAU | NAT | 105.5° | 109.5° |
| CAV | CAU | H7 | 110.4° | 109.5° |
| CAV | CAU | H8 | 110.4° | 109.5° |
| N6 | C6 | C5 | 119.2° | 120.8° |
| N6 | C6 | N1 | 123.4° | 120.8° |
| C6 | N6 | H10 | 109.5° | 120.0° |
| C6 | N6 | H11 | 109.5° | 120.0° |
| C5 | N7 | C8 | 105.9° | 109.4° |
| N7 | C5 | C6 | 128.9° | 134.7° |
| N7 | C5 | C4 | 110.0° | 107.1° |
| N7 | C8 | N9 | 110.8° | 110.0° |
| N7 | C8 | H1 | 124.6° | 125.0° |
| C5 | C6 | N1 | 117.4° | 118.4° |
| C6 | C5 | C4 | 121.1° | 118.2° |
| C6 | N1 | C2 | 119.4° | 121.2° |
| OAS | CAR | NAT | 116.1° | 120.0° |
| OAS | CAR | CAM | 123.4° | 119.9° |
| C5 | C4 | N9 | 104.5° | 106.0° |
| C5 | C4 | N3 | 121.1° | 119.0° |
| C8 | N9 | C4 | 108.7° | 107.5° |
| C8 | N9 | CAK | 111.0° | 126.3° |
| N9 | C8 | H1 | 124.6° | 125.0° |
| CAU | NAT | CAR | 121.8° | 120.0° |
| NAT | CAU | H7 | 110.5° | 109.4° |
| NAT | CAU | H8 | 110.5° | 109.5° |
| CAU | NAT | H12 | 119.1° | 120.0° |
| CAM | OAL | CAK | 115.5° | 107.0° |
| OAL | CAM | CAR | 107.5° | 110.8° |
| OAL | CAM | CAN | 90.2° | 103.5° |
| OAL | CAM | H4 | 122.1° | 110.7° |
| OAL | CAK | N9 | 105.0° | 110.0° |
| OAL | CAK | CAP | 103.1° | 107.3° |
| OAL | CAK | H3 | 98.6° | 109.9° |
| NAT | CAR | CAM | 114.9° | 120.0° |
| CAR | NAT | H12 | 119.1° | 120.0° |
| CAR | CAM | CAN | 89.0° | 110.6° |
| CAR | CAM | H4 | 119.7° | 110.5° |
| N1 | C2 | N3 | 122.0° | 122.4° |
| N1 | C2 | H2 | 119.0° | 118.8° |
| CAM | CAN | CAP | 105.3° | 102.1° |
| CAM | CAN | OAO | 118.4° | 111.0° |
| CAN | CAM | H4 | 120.3° | 110.6° |
| CAM | CAN | H5 | 105.3° | 110.9° |
| N9 | C4 | N3 | 134.4° | 135.0° |
| C4 | N9 | CAK | 140.2° | 126.2° |
| C4 | N3 | C2 | 119.0° | 120.7° |
| N9 | CAK | CAP | 143.9° | 109.9° |
| N9 | CAK | H3 | 98.8° | 109.9° |
| N3 | C2 | H2 | 119.0° | 118.8° |
| CAK | CAP | CAN | 93.0° | 104.2° |
| CAK | CAP | OAQ | 91.3° | 110.5° |
| CAP | CAK | H3 | 98.9° | 109.9° |
| CAK | CAP | H6 | 121.4° | 110.5° |
| CAP | CAN | OAO | 115.2° | 110.9° |
| CAN | CAP | OAQ | 104.7° | 110.5° |
| CAP | CAN | H5 | 105.0° | 110.9° |
| CAN | CAP | H6 | 118.6° | 110.5° |
| OAO | CAN | H5 | 106.4° | 110.8° |
| CAN | OAO | H13 | 109.5° | 114.0° |
| OAQ | CAP | H6 | 121.6° | 110.6° |
| CAP | OAQ | H14 | 109.5° | 114.0° |
| H7 | CAU | H8 | 109.5° | 109.4° |
| H10 | N6 | H11 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAW | CAV | CAU | NAT | 5.0° | 70.6° |
| CAW | CAV | CAU | H7 | 114.4° | 49.4° |
| CAW | CAV | CAU | H8 | 124.4° | 169.4° |
| CAV | CAU | NAT | H7 | 119.4° | 120.0° |
| CAV | CAU | NAT | H8 | 119.4° | 120.1° |
| CAV | CAU | NAT | CAR | 87.4° | 180.0° |
| CAV | CAU | H7 | H8 | 121.8° | 120.0° |
| CAU | CAV | CAW | H9 | 110.6° | 145.4° |
| CAV | CAU | NAT | H12 | 92.6° | 0.0° |
| N6 | C6 | C5 | N7 | 0.8° | 0.1° |
| N6 | C6 | C5 | N1 | 179.2° | 179.9° |
| N6 | C6 | C5 | C4 | 179.7° | 179.9° |
| N6 | C6 | N1 | C2 | 179.9° | 180.0° |
| C6 | N6 | H10 | H11 | 120.0° | 180.0° |
| N7 | C5 | C6 | C4 | 179.5° | 180.0° |
| N7 | C5 | C6 | N1 | 179.9° | 180.0° |
| C5 | N7 | C8 | N9 | 0.3° | 0.0° |
| N7 | C5 | C4 | N9 | 0.6° | 0.0° |
| N7 | C5 | C4 | N3 | 179.7° | 180.0° |
| C5 | N7 | C8 | H1 | 179.6° | 179.9° |
| C8 | N7 | C5 | C6 | 179.7° | 180.0° |
| C8 | N7 | C5 | C4 | 0.2° | 0.0° |
| N7 | C8 | N9 | H1 | 180.0° | 179.9° |
| N7 | C8 | N9 | C4 | 0.8° | 0.0° |
| N7 | C8 | N9 | CAK | 178.1° | 180.0° |
| C5 | C6 | N1 | C2 | 0.8° | 0.1° |
| C6 | C5 | C4 | N9 | 179.8° | 180.0° |
| C6 | C5 | C4 | N3 | 0.1° | 0.0° |
| C5 | C6 | N6 | H10 | 179.1° | 0.0° |
| C5 | C6 | N6 | H11 | 59.1° | 180.0° |
| N1 | C6 | C5 | C4 | 0.6° | 0.0° |
| C6 | N1 | C2 | N3 | 0.6° | 0.0° |
| C6 | N1 | C2 | H2 | 179.4° | 180.0° |
| N1 | C6 | N6 | H10 | 0.0° | 179.9° |
| N1 | C6 | N6 | H11 | 120.0° | 0.1° |
| OAS | CAR | NAT | CAU | 25.4° | 0.1° |
| OAS | CAR | CAM | OAL | 13.2° | 0.9° |
| OAS | CAR | NAT | CAM | 154.5° | 179.9° |
| OAS | CAR | CAM | CAN | 103.2° | 115.0° |
| OAS | CAR | CAM | H4 | 132.1° | 122.1° |
| OAS | CAR | NAT | H12 | 154.6° | 180.0° |
| C5 | C4 | N9 | C8 | 0.8° | 0.0° |
| C5 | C4 | N9 | N3 | 179.6° | 180.0° |
| C5 | C4 | N9 | CAK | 176.9° | 180.0° |
| C5 | C4 | N3 | C2 | 0.1° | 0.0° |
| C8 | N9 | CAK | OAL | 89.0° | 22.9° |
| C8 | N9 | C4 | CAK | 176.1° | 180.0° |
| C8 | N9 | C4 | N3 | 179.6° | 180.0° |
| C8 | N9 | CAK | CAP | 51.1° | 95.0° |
| C8 | N9 | CAK | H3 | 169.6° | 144.0° |
| CAU | NAT | CAR | H12 | 180.0° | 179.9° |
| CAU | NAT | CAR | CAM | 179.9° | 180.0° |
| NAT | CAU | H7 | H8 | 121.8° | 119.9° |
| OAL | CAM | CAR | NAT | 165.7° | 179.2° |
| OAL | CAM | CAR | CAN | 89.9° | 114.1° |
| OAL | CAM | CAR | H4 | 145.3° | 123.0° |
| OAL | CAM | CAN | H4 | 128.2° | 118.6° |
| CAM | OAL | CAK | N9 | 170.4° | 146.0° |
| CAM | OAL | CAK | CAP | 13.3° | 26.5° |
| OAL | CAM | CAN | CAP | 47.7° | 37.0° |
| OAL | CAM | CAN | OAO | 83.0° | 155.2° |
| CAM | OAL | CAK | H3 | 88.0° | 92.9° |
| OAL | CAM | CAN | H5 | 158.3° | 81.2° |
| CAK | OAL | CAM | CAR | 67.5° | 158.6° |
| CAK | OAL | CAM | CAN | 21.5° | 40.1° |
| OAL | CAK | N9 | C4 | 95.0° | 157.1° |
| OAL | CAK | N9 | CAP | 140.1° | 117.9° |
| OAL | CAK | N9 | H3 | 101.4° | 121.1° |
| OAL | CAK | CAP | H3 | 101.0° | 119.4° |
| OAL | CAK | CAP | CAN | 39.4° | 2.0° |
| OAL | CAK | CAP | OAQ | 144.2° | 120.7° |
| CAK | OAL | CAM | H4 | 148.2° | 78.4° |
| OAL | CAK | CAP | H6 | 86.9° | 116.6° |
| NAT | CAR | CAM | CAN | 104.4° | 65.0° |
| NAT | CAR | CAM | H4 | 20.4° | 57.8° |
| CAR | NAT | CAU | H7 | 32.0° | 60.0° |
| CAR | NAT | CAU | H8 | 153.2° | 59.9° |
| CAR | CAM | CAN | H4 | 124.3° | 122.8° |
| CAR | CAM | CAN | CAP | 59.8° | 155.7° |
| CAR | CAM | CAN | OAO | 169.6° | 86.1° |
| CAR | CAM | CAN | H5 | 50.8° | 37.5° |
| CAM | CAR | NAT | H12 | 0.1° | 0.1° |
| N1 | C2 | N3 | C4 | 0.2° | 0.0° |
| N1 | C2 | N3 | H2 | 180.0° | 180.0° |
| CAM | CAN | CAP | CAK | 58.4° | 20.9° |
| CAM | CAN | CAP | OAO | 132.5° | 118.2° |
| CAM | CAN | CAP | H5 | 110.9° | 118.2° |
| CAM | CAN | OAO | H5 | 118.1° | 123.7° |
| CAM | CAN | CAP | OAQ | 150.5° | 97.8° |
| CAM | CAN | CAP | H6 | 70.1° | 139.5° |
| CAM | CAN | OAO | H13 | 180.0° | 61.4° |
| N9 | C4 | N3 | C2 | 179.4° | 180.0° |
| C4 | N9 | CAK | CAP | 125.0° | 85.0° |
| C4 | N9 | C8 | H1 | 179.2° | 179.9° |
| C4 | N9 | CAK | H3 | 6.4° | 36.1° |
| N3 | C4 | N9 | CAK | 3.5° | 0.0° |
| C4 | N3 | C2 | H2 | 179.8° | 180.0° |
| N9 | CAK | CAP | H3 | 118.5° | 121.1° |
| N9 | CAK | CAP | CAN | 179.9° | 121.6° |
| N9 | CAK | CAP | OAQ | 75.3° | 119.8° |
| CAK | N9 | C8 | H1 | 1.9° | 0.0° |
| N9 | CAK | CAP | H6 | 53.6° | 2.9° |
| CAK | CAP | CAN | OAQ | 92.2° | 118.7° |
| CAK | CAP | CAN | H6 | 128.4° | 118.6° |
| CAK | CAP | CAN | OAO | 74.1° | 139.1° |
| CAK | CAP | OAQ | H6 | 128.7° | 122.6° |
| CAK | CAP | CAN | H5 | 169.2° | 97.3° |
| CAK | CAP | OAQ | H14 | 180.0° | 180.0° |
| CAP | CAN | OAO | H5 | 115.9° | 123.6° |
| CAN | CAP | OAQ | H6 | 137.9° | 122.6° |
| CAN | CAP | CAK | H3 | 61.6° | 117.4° |
| CAP | CAN | CAM | H4 | 175.9° | 81.5° |
| CAP | CAN | OAO | H13 | 54.0° | 174.1° |
| CAN | CAP | OAQ | H14 | 86.6° | 65.3° |
| OAO | CAN | CAP | OAQ | 18.1° | 20.4° |
| OAO | CAN | CAM | H4 | 45.2° | 36.7° |
| OAO | CAN | CAP | H6 | 157.5° | 102.2° |
| OAQ | CAP | CAK | H3 | 43.2° | 1.3° |
| OAQ | CAP | CAN | H5 | 98.6° | 144.0° |
| H3 | CAK | CAP | H6 | 172.1° | 124.0° |
| H4 | CAM | CAN | H5 | 73.5° | 160.3° |
| H5 | CAN | CAP | H6 | 40.8° | 21.3° |
| H5 | CAN | OAO | H13 | 61.9° | 62.3° |
| H6 | CAP | OAQ | H14 | 51.3° | 57.3° |
| H7 | CAU | NAT | H12 | 148.0° | 120.1° |
| H8 | CAU | NAT | H12 | 26.8° | 120.0° |
