DTW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAY | NAX | doub | 1.12Å | 1.28Å | |
| NAX | NAW | doub | 1.12Å | 1.26Å | |
| N6 | C6 | sing | 1.39Å | 1.31Å | |
| NAW | CAV | sing | 1.46Å | 1.45Å | |
| N7 | C5 | sing | 1.36Å | 1.31Å | Aromatic |
| N7 | C8 | doub | 1.31Å | 1.30Å | Aromatic |
| SAH | C8 | sing | 1.76Å | 1.75Å | |
| SAH | CAG | sing | 1.81Å | 1.80Å | |
| C6 | C5 | doub | 1.40Å | 1.36Å | Aromatic |
| C6 | N1 | sing | 1.33Å | 1.32Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.35Å | Aromatic |
| C8 | N9 | sing | 1.37Å | 1.32Å | Aromatic |
| N1 | C2 | doub | 1.32Å | 1.29Å | Aromatic |
| OAT | CAU | sing | 1.44Å | 1.41Å | |
| OAT | CAS | sing | 1.44Å | 1.39Å | |
| C4 | N9 | sing | 1.38Å | 1.32Å | Aromatic |
| C4 | N3 | doub | 1.33Å | 1.33Å | Aromatic |
| N9 | CAS | sing | 1.46Å | 1.44Å | |
| CAV | CAU | sing | 1.53Å | 1.49Å | |
| C2 | N3 | sing | 1.32Å | 1.28Å | Aromatic |
| CAG | CAF | sing | 1.53Å | 1.51Å | |
| CAU | CAZ | sing | 1.54Å | 1.52Å | |
| CAS | CBB | sing | 1.55Å | 1.52Å | |
| CAF | CAE | sing | 1.53Å | 1.51Å | |
| CBB | CAZ | sing | 1.55Å | 1.50Å | |
| CBB | OBC | sing | 1.43Å | 1.41Å | |
| CAZ | OBA | sing | 1.43Å | 1.39Å | |
| OAD | CAC | doub | 1.21Å | 1.22Å | |
| CAE | CAC | sing | 1.51Å | 1.52Å | |
| CAC | NAB | sing | 1.35Å | 1.32Å | |
| NAB | NAA | sing | 1.37Å | 1.33Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| CAE | H2 | sing | 1.09Å | 1.10Å | |
| CAE | H3 | sing | 1.09Å | 1.10Å | |
| CAF | H4 | sing | 1.09Å | 1.10Å | |
| CAF | H5 | sing | 1.09Å | 1.10Å | |
| CAG | H6 | sing | 1.09Å | 1.10Å | |
| CAG | H7 | sing | 1.09Å | 1.10Å | |
| CAS | 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 | |
| CAZ | H12 | sing | 1.09Å | 1.10Å | |
| CBB | H13 | sing | 1.09Å | 1.10Å | |
| N6 | H14 | sing | 0.97Å | 1.00Å | |
| N6 | H15 | sing | 0.97Å | 1.00Å | |
| NAA | H16 | sing | 1.01Å | 1.00Å | |
| NAA | H17 | sing | 1.01Å | 1.00Å | |
| NAB | H18 | sing | 0.97Å | 1.00Å | |
| NAY | H19 | sing | 0.97Å | 1.00Å | |
| OBA | H20 | sing | 0.97Å | 0.95Å | |
| OBC | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAY | NAX | NAW | 176.9° | 179.9° |
| NAX | NAY | H19 | 112.0° | 120.0° |
| NAX | NAW | CAV | 114.7° | 120.0° |
| N6 | C6 | C5 | 119.9° | 120.8° |
| N6 | C6 | N1 | 121.0° | 120.8° |
| C6 | N6 | H14 | 109.5° | 120.0° |
| C6 | N6 | H15 | 109.5° | 120.0° |
| NAW | CAV | CAU | 109.4° | 109.5° |
| NAW | CAV | H10 | 109.5° | 109.5° |
| NAW | CAV | H11 | 109.5° | 109.5° |
| C5 | N7 | C8 | 108.6° | 109.4° |
| N7 | C5 | C6 | 134.3° | 134.5° |
| N7 | C5 | C4 | 107.8° | 107.3° |
| N7 | C8 | SAH | 124.7° | 125.1° |
| N7 | C8 | N9 | 108.8° | 109.8° |
| C8 | SAH | CAG | 99.8° | 100.0° |
| SAH | C8 | N9 | 126.5° | 125.1° |
| SAH | CAG | CAF | 113.7° | 109.5° |
| SAH | CAG | H6 | 108.4° | 109.5° |
| SAH | CAG | H7 | 108.4° | 109.4° |
| C5 | C6 | N1 | 119.0° | 118.5° |
| C6 | C5 | C4 | 117.9° | 118.2° |
| C6 | N1 | C2 | 121.5° | 121.2° |
| C5 | C4 | N9 | 106.5° | 106.2° |
| C5 | C4 | N3 | 119.3° | 119.1° |
| C8 | N9 | C4 | 108.2° | 107.4° |
| C8 | N9 | CAS | 127.2° | 126.4° |
| N1 | C2 | N3 | 120.9° | 122.4° |
| N1 | C2 | H1 | 119.5° | 118.8° |
| CAU | OAT | CAS | 102.3° | 107.0° |
| OAT | CAU | CAV | 111.5° | 110.0° |
| OAT | CAU | CAZ | 104.6° | 107.3° |
| OAT | CAU | H9 | 111.9° | 109.9° |
| OAT | CAS | N9 | 111.4° | 110.7° |
| OAT | CAS | CBB | 99.4° | 103.5° |
| OAT | CAS | H8 | 112.3° | 110.6° |
| N9 | C4 | N3 | 134.1° | 134.8° |
| C4 | N9 | CAS | 124.6° | 126.3° |
| C4 | N3 | C2 | 121.3° | 120.7° |
| N9 | CAS | CBB | 111.3° | 110.6° |
| N9 | CAS | H8 | 111.6° | 110.6° |
| CAV | CAU | CAZ | 107.8° | 109.9° |
| CAV | CAU | H9 | 110.6° | 109.9° |
| CAU | CAV | H10 | 109.5° | 109.5° |
| CAU | CAV | H11 | 109.5° | 109.4° |
| N3 | C2 | H1 | 119.5° | 118.8° |
| CAG | CAF | CAE | 110.4° | 109.5° |
| CAG | CAF | H4 | 109.2° | 109.5° |
| CAG | CAF | H5 | 109.3° | 109.4° |
| CAF | CAG | H6 | 108.4° | 109.5° |
| CAF | CAG | H7 | 108.4° | 109.4° |
| CAU | CAZ | CBB | 103.2° | 104.2° |
| CAU | CAZ | OBA | 106.3° | 110.5° |
| CAZ | CAU | H9 | 110.2° | 109.9° |
| CAU | CAZ | H12 | 112.8° | 110.5° |
| CAS | CBB | CAZ | 98.7° | 102.1° |
| CAS | CBB | OBC | 110.9° | 110.9° |
| CBB | CAS | H8 | 110.3° | 110.6° |
| CAS | CBB | H13 | 112.4° | 110.9° |
| CAF | CAE | CAC | 112.0° | 109.5° |
| CAF | CAE | H2 | 108.8° | 109.5° |
| CAF | CAE | H3 | 108.8° | 109.5° |
| CAE | CAF | H4 | 109.3° | 109.5° |
| CAE | CAF | H5 | 109.2° | 109.5° |
| CAZ | CBB | OBC | 106.7° | 110.9° |
| CBB | CAZ | OBA | 105.3° | 110.5° |
| CBB | CAZ | H12 | 113.1° | 110.6° |
| CAZ | CBB | H13 | 112.7° | 110.9° |
| OBC | CBB | H13 | 114.2° | 110.8° |
| CBB | OBC | H21 | 109.5° | 114.0° |
| OBA | CAZ | H12 | 115.0° | 110.4° |
| CAZ | OBA | H20 | 109.5° | 114.0° |
| OAD | CAC | CAE | 121.1° | 120.0° |
| OAD | CAC | NAB | 123.2° | 120.0° |
| CAE | CAC | NAB | 115.7° | 120.0° |
| CAC | CAE | H2 | 108.8° | 109.5° |
| CAC | CAE | H3 | 108.9° | 109.5° |
| CAC | NAB | NAA | 123.6° | 120.0° |
| CAC | NAB | H18 | 118.2° | 120.0° |
| NAB | NAA | H16 | 109.5° | 111.0° |
| NAB | NAA | H17 | 109.5° | 111.0° |
| NAA | NAB | H18 | 118.2° | 120.0° |
| H2 | CAE | H3 | 109.5° | 109.5° |
| H4 | CAF | H5 | 109.5° | 109.5° |
| H6 | CAG | H7 | 109.5° | 109.5° |
| H10 | CAV | H11 | 109.4° | 109.4° |
| H14 | N6 | H15 | 109.5° | 120.0° |
| H16 | NAA | H17 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAY | NAX | NAW | CAV | 6.7° | 104.4° |
| NAX | NAW | CAV | CAU | 126.6° | 120.0° |
| NAX | NAW | CAV | H10 | 6.6° | NaN° |
| NAX | NAW | CAV | H11 | 113.4° | 120.0° |
| NAW | NAX | NAY | H19 | 0.0° | 165.6° |
| N6 | C6 | C5 | N7 | 0.5° | 0.1° |
| N6 | C6 | C5 | N1 | 179.5° | 179.9° |
| N6 | C6 | C5 | C4 | 179.8° | 180.0° |
| N6 | C6 | N1 | C2 | 179.7° | 179.9° |
| C6 | N6 | H14 | H15 | 120.0° | 179.9° |
| NAW | CAV | CAU | OAT | 30.5° | 67.1° |
| NAW | CAV | CAU | H10 | 120.0° | 120.0° |
| NAW | CAV | CAU | H11 | 120.0° | 120.0° |
| NAW | CAV | CAU | CAZ | 144.7° | 175.0° |
| NAW | CAV | CAU | H9 | 94.8° | 54.0° |
| NAW | CAV | H10 | H11 | 120.1° | 120.1° |
| C5 | N7 | C8 | SAH | 179.8° | 180.0° |
| N7 | C5 | C6 | C4 | 179.7° | 180.0° |
| N7 | C5 | C6 | N1 | 180.0° | 180.0° |
| C5 | N7 | C8 | N9 | 0.1° | 0.0° |
| N7 | C5 | C4 | N9 | 0.7° | 0.0° |
| N7 | C5 | C4 | N3 | 179.5° | 179.8° |
| N7 | C8 | SAH | N9 | 179.7° | 179.9° |
| N7 | C8 | SAH | CAG | 63.8° | 0.0° |
| C8 | N7 | C5 | C6 | 179.8° | 180.0° |
| C8 | N7 | C5 | C4 | 0.5° | 0.0° |
| N7 | C8 | N9 | C4 | 0.4° | 0.1° |
| N7 | C8 | N9 | CAS | 179.3° | 179.7° |
| SAH | C8 | N9 | C4 | 179.3° | 180.0° |
| SAH | C8 | N9 | CAS | 0.4° | 0.4° |
| C8 | SAH | CAG | CAF | 164.0° | 180.0° |
| C8 | SAH | CAG | H6 | 43.4° | 60.0° |
| C8 | SAH | CAG | H7 | 75.4° | 60.0° |
| CAG | SAH | C8 | N9 | 116.5° | 179.9° |
| SAH | CAG | CAF | H6 | 120.6° | 120.0° |
| SAH | CAG | CAF | H7 | 120.6° | 119.9° |
| SAH | CAG | CAF | CAE | 113.1° | 180.0° |
| SAH | CAG | CAF | H4 | 126.8° | 60.0° |
| SAH | CAG | CAF | H5 | 7.1° | 60.1° |
| SAH | CAG | H6 | H7 | 118.1° | 120.0° |
| C5 | C6 | N1 | C2 | 0.9° | 0.0° |
| C6 | C5 | C4 | N9 | 179.6° | 180.0° |
| C6 | C5 | C4 | N3 | 0.3° | 0.2° |
| C5 | C6 | N6 | H14 | 179.4° | 0.1° |
| C5 | C6 | N6 | H15 | 60.5° | 180.0° |
| N1 | C6 | C5 | C4 | 0.4° | 0.0° |
| C6 | N1 | C2 | N3 | 0.7° | 0.3° |
| C6 | N1 | C2 | H1 | 179.3° | 180.0° |
| N1 | C6 | N6 | H14 | 0.0° | 180.0° |
| N1 | C6 | N6 | H15 | 120.0° | 0.1° |
| C5 | C4 | N9 | C8 | 0.7° | 0.1° |
| C5 | C4 | N9 | N3 | 179.8° | 179.8° |
| C5 | C4 | N9 | CAS | 179.6° | 179.7° |
| C5 | C4 | N3 | C2 | 0.5° | 0.4° |
| C8 | N9 | CAS | OAT | 38.0° | 39.5° |
| C8 | N9 | C4 | CAS | 178.9° | 179.7° |
| C8 | N9 | C4 | N3 | 179.5° | 179.7° |
| C8 | N9 | CAS | CBB | 71.9° | 74.6° |
| C8 | N9 | CAS | H8 | 164.4° | 162.5° |
| N1 | C2 | N3 | C4 | 0.0° | 0.5° |
| N1 | C2 | N3 | H1 | 180.0° | 179.7° |
| CAU | OAT | CAS | N9 | 173.4° | 158.6° |
| OAT | CAU | CAV | CAZ | 114.2° | 117.9° |
| OAT | CAU | CAV | H9 | 125.3° | 121.1° |
| OAT | CAU | CAZ | H9 | 120.5° | 119.4° |
| CAU | OAT | CAS | CBB | 56.0° | 40.1° |
| OAT | CAU | CAZ | CBB | 5.8° | 2.0° |
| OAT | CAU | CAZ | OBA | 116.4° | 120.7° |
| CAU | OAT | CAS | H8 | 60.6° | 78.4° |
| OAT | CAU | CAV | H10 | 89.5° | 172.9° |
| OAT | CAU | CAV | H11 | 150.5° | 52.9° |
| OAT | CAU | CAZ | H12 | 116.7° | 116.8° |
| OAT | CAS | N9 | C4 | 140.7° | 140.9° |
| OAT | CAS | N9 | CBB | 109.9° | 114.1° |
| OAT | CAS | N9 | H8 | 126.4° | 123.0° |
| CAS | OAT | CAU | CAV | 155.0° | 146.0° |
| CAS | OAT | CAU | CAZ | 38.8° | 26.5° |
| OAT | CAS | CBB | H8 | 118.1° | 118.5° |
| OAT | CAS | CBB | CAZ | 50.1° | 37.0° |
| OAT | CAS | CBB | OBC | 161.8° | 155.2° |
| CAS | OAT | CAU | H9 | 80.5° | 92.9° |
| OAT | CAS | CBB | H13 | 69.0° | 81.2° |
| N9 | C4 | N3 | C2 | 179.3° | 179.8° |
| C4 | N9 | CAS | CBB | 109.3° | 105.0° |
| C4 | N9 | CAS | H8 | 14.3° | 17.9° |
| N3 | C4 | N9 | CAS | 0.6° | 0.1° |
| C4 | N3 | C2 | H1 | 180.0° | 179.8° |
| N9 | CAS | CBB | H8 | 124.4° | 122.9° |
| N9 | CAS | CBB | CAZ | 167.6° | 155.7° |
| N9 | CAS | CBB | OBC | 80.7° | 86.2° |
| N9 | CAS | CBB | H13 | 48.5° | 37.5° |
| CAV | CAU | CAZ | H9 | 120.8° | 121.0° |
| CAV | CAU | CAZ | CBB | 124.6° | 121.6° |
| CAV | CAU | CAZ | OBA | 124.8° | 119.7° |
| CAU | CAV | H10 | H11 | 120.0° | 119.9° |
| CAV | CAU | CAZ | H12 | 2.1° | 2.8° |
| CAG | CAF | CAE | H4 | 120.1° | 120.0° |
| CAG | CAF | CAE | H5 | 120.2° | 120.0° |
| CAG | CAF | CAE | CAC | 88.7° | 179.9° |
| CAG | CAF | CAE | H2 | 31.7° | 60.0° |
| CAG | CAF | CAE | H3 | 150.9° | 60.0° |
| CAG | CAF | H4 | H5 | 119.6° | 120.0° |
| CAF | CAG | H6 | H7 | 118.1° | 120.0° |
| CAU | CAZ | CBB | CAS | 25.9° | 20.9° |
| CAU | CAZ | CBB | OBA | 111.3° | 118.7° |
| CAU | CAZ | CBB | H12 | 122.2° | 118.7° |
| CAU | CAZ | CBB | OBC | 140.9° | 139.1° |
| CAU | CAZ | OBA | H12 | 125.6° | 122.5° |
| CAZ | CAU | CAV | H10 | 24.7° | 55.0° |
| CAZ | CAU | CAV | H11 | 95.3° | 65.0° |
| CAU | CAZ | CBB | H13 | 92.9° | 97.4° |
| CAU | CAZ | OBA | H20 | 180.0° | 61.4° |
| CAS | CBB | CAZ | OBC | 115.0° | 118.2° |
| CAS | CBB | CAZ | H13 | 118.8° | 118.2° |
| CAS | CBB | OBC | H13 | 128.3° | 123.7° |
| CAS | CBB | CAZ | OBA | 85.5° | 97.8° |
| CAS | CBB | CAZ | H12 | 148.1° | 139.6° |
| CAS | CBB | OBC | H21 | 180.0° | 180.0° |
| CAF | CAE | CAC | OAD | 66.7° | 0.0° |
| CAF | CAE | CAC | H2 | 120.4° | 120.0° |
| CAF | CAE | CAC | H3 | 120.4° | 120.0° |
| CAF | CAE | CAC | NAB | 115.0° | 180.0° |
| CAF | CAE | H2 | H3 | 118.8° | 120.0° |
| CAE | CAF | H4 | H5 | 119.6° | 120.0° |
| CAE | CAF | CAG | H6 | 7.5° | 60.0° |
| CAE | CAF | CAG | H7 | 126.3° | 60.0° |
| CAZ | CBB | OBC | H13 | 125.3° | 123.6° |
| CBB | CAZ | OBA | H12 | 125.3° | 122.7° |
| CAZ | CBB | CAS | H8 | 68.1° | 81.5° |
| CBB | CAZ | CAU | H9 | 114.7° | 117.4° |
| CBB | CAZ | OBA | H20 | 70.9° | 176.2° |
| CAZ | CBB | OBC | H21 | 73.5° | 67.3° |
| OBC | CBB | CAZ | OBA | 29.5° | 20.4° |
| OBC | CBB | CAS | H8 | 43.7° | 36.7° |
| OBC | CBB | CAZ | H12 | 96.9° | 102.2° |
| OBA | CAZ | CAU | H9 | 4.1° | 1.3° |
| OBA | CAZ | CBB | H13 | 155.7° | 144.0° |
| OAD | CAC | CAE | NAB | 178.2° | 180.0° |
| OAD | CAC | NAB | NAA | 179.8° | 0.0° |
| OAD | CAC | CAE | H2 | 172.9° | 120.0° |
| OAD | CAC | CAE | H3 | 53.7° | 120.0° |
| OAD | CAC | NAB | H18 | 0.2° | 180.0° |
| CAE | CAC | NAB | NAA | 2.0° | 180.0° |
| CAC | CAE | H2 | H3 | 118.9° | 120.0° |
| CAC | CAE | CAF | H4 | 151.2° | 60.0° |
| CAC | CAE | CAF | H5 | 31.4° | 60.0° |
| CAE | CAC | NAB | H18 | 178.0° | 0.0° |
| CAC | NAB | NAA | H18 | 180.0° | 180.0° |
| NAB | CAC | CAE | H2 | 5.3° | 60.0° |
| NAB | CAC | CAE | H3 | 124.6° | 60.0° |
| CAC | NAB | NAA | H16 | 180.0° | 56.0° |
| CAC | NAB | NAA | H17 | 60.0° | 180.0° |
| NAB | NAA | H16 | H17 | 120.0° | 124.0° |
| H2 | CAE | CAF | H4 | 88.5° | 180.0° |
| H2 | CAE | CAF | H5 | 151.8° | 60.0° |
| H3 | CAE | CAF | H4 | 30.8° | 60.0° |
| H3 | CAE | CAF | H5 | 88.9° | 180.0° |
| H4 | CAF | CAG | H6 | 112.6° | 180.0° |
| H4 | CAF | CAG | H7 | 6.2° | 60.0° |
| H5 | CAF | CAG | H6 | 127.7° | 60.0° |
| H5 | CAF | CAG | H7 | 113.5° | 180.0° |
| H8 | CAS | CBB | H13 | 172.9° | 160.3° |
| H9 | CAU | CAV | H10 | 145.2° | 66.0° |
| H9 | CAU | CAV | H11 | 25.2° | 174.1° |
| H9 | CAU | CAZ | H12 | 122.9° | 123.8° |
| H12 | CAZ | CBB | H13 | 29.3° | 21.4° |
| H12 | CAZ | OBA | H20 | 54.4° | 61.1° |
| H13 | CBB | OBC | H21 | 51.7° | 56.3° |
| H16 | NAA | NAB | H18 | 0.0° | 123.9° |
| H17 | NAA | NAB | H18 | 120.0° | 0.0° |
