5PQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAE | CAT | doub | 1.22Å | 1.23Å | |
| NAL | CAQ | sing | 1.37Å | 1.33Å | |
| NAL | CAJ | sing | 1.46Å | 1.47Å | |
| N2 | C2 | sing | 1.37Å | 1.33Å | |
| N1 | C2 | sing | 1.36Å | 1.40Å | |
| N1 | C6 | sing | 1.35Å | 1.40Å | |
| O6 | C6 | doub | 1.22Å | 1.23Å | |
| C2 | N3 | doub | 1.31Å | 1.35Å | |
| CAT | CAQ | sing | 1.47Å | 1.53Å | |
| CAT | CAS | sing | 1.48Å | 1.53Å | |
| C6 | C5 | sing | 1.41Å | 1.38Å | |
| OAN | CAY | sing | 1.44Å | 1.44Å | |
| OAN | CAZ | sing | 1.44Å | 1.44Å | |
| N3 | C4 | sing | 1.34Å | 1.35Å | |
| CAQ | CAP | doub | 1.39Å | 1.53Å | |
| C5 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C5 | N7 | sing | 1.36Å | 1.32Å | Aromatic |
| CAJ | CAY | sing | 1.53Å | 1.53Å | |
| C4 | N9 | sing | 1.37Å | 1.34Å | Aromatic |
| CAA | N7 | sing | 1.47Å | 1.48Å | |
| N7 | C8 | doub | 1.30Å | 1.32Å | Aromatic |
| N9 | C8 | sing | 1.37Å | 1.33Å | Aromatic |
| N9 | CAZ | sing | 1.46Å | 1.47Å | |
| CAY | CAW | sing | 1.54Å | 1.53Å | |
| CAZ | CAX | sing | 1.55Å | 1.53Å | |
| CAS | CAP | sing | 1.46Å | 1.53Å | |
| CAS | OAD | doub | 1.22Å | 1.23Å | |
| CAP | OAF | sing | 1.35Å | 1.36Å | |
| CAW | CAX | sing | 1.55Å | 1.53Å | |
| CAW | OAG | sing | 1.43Å | 1.43Å | |
| CAX | OAH | sing | 1.43Å | 1.43Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| CAA | H5 | sing | 1.09Å | 1.10Å | |
| CAA | H6 | sing | 1.09Å | 1.10Å | |
| CAA | H7 | sing | 1.09Å | 1.10Å | |
| CAZ | H8 | sing | 1.09Å | 1.10Å | |
| CAX | H9 | sing | 1.09Å | 1.10Å | |
| OAH | H10 | sing | 0.97Å | 0.95Å | |
| CAW | H11 | sing | 1.09Å | 1.10Å | |
| OAG | H12 | sing | 0.97Å | 0.95Å | |
| CAY | H13 | sing | 1.09Å | 1.10Å | |
| CAJ | H14 | sing | 1.09Å | 1.10Å | |
| CAJ | H15 | sing | 1.09Å | 1.10Å | |
| NAL | H16 | sing | 0.97Å | 1.00Å | |
| OAF | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAE | CAT | CAQ | 135.0° | 136.0° |
| OAE | CAT | CAS | 135.0° | 135.9° |
| CAQ | NAL | CAJ | 109.5° | 120.0° |
| NAL | CAQ | CAT | 135.0° | 134.2° |
| NAL | CAQ | CAP | 135.0° | 134.1° |
| CAQ | NAL | H16 | 109.5° | 120.0° |
| NAL | CAJ | CAY | 109.5° | 109.5° |
| NAL | CAJ | H14 | 109.5° | 109.5° |
| NAL | CAJ | H15 | 109.5° | 109.4° |
| CAJ | NAL | H16 | 109.5° | 120.0° |
| N2 | C2 | N1 | 120.3° | 119.1° |
| N2 | C2 | N3 | 120.3° | 119.1° |
| C2 | N2 | H3 | 120.0° | 120.0° |
| C2 | N2 | H4 | 120.0° | 120.0° |
| C2 | N1 | C6 | 119.0° | 120.4° |
| N1 | C2 | N3 | 119.5° | 121.8° |
| C2 | N1 | H2 | 120.5° | 119.8° |
| N1 | C6 | O6 | 120.1° | 120.8° |
| N1 | C6 | C5 | 119.7° | 118.4° |
| C6 | N1 | H2 | 120.5° | 119.8° |
| O6 | C6 | C5 | 120.2° | 120.8° |
| C2 | N3 | C4 | 122.2° | 121.2° |
| CAQ | CAT | CAS | 90.0° | 88.1° |
| CAT | CAQ | CAP | 90.0° | 91.7° |
| CAT | CAS | CAP | 90.0° | 88.5° |
| CAT | CAS | OAD | 135.0° | 135.7° |
| C6 | C5 | C4 | 120.0° | 118.6° |
| C6 | C5 | N7 | 132.8° | 134.2° |
| CAY | OAN | CAZ | 104.1° | 106.9° |
| OAN | CAY | CAJ | 109.6° | 109.9° |
| OAN | CAY | CAW | 104.0° | 107.3° |
| OAN | CAY | H13 | 112.2° | 109.9° |
| OAN | CAZ | N9 | 109.5° | 110.6° |
| OAN | CAZ | CAX | 103.9° | 103.5° |
| OAN | CAZ | H8 | 111.9° | 110.7° |
| N3 | C4 | C5 | 119.7° | 119.7° |
| N3 | C4 | N9 | 134.2° | 134.2° |
| CAQ | CAP | CAS | 90.0° | 91.7° |
| CAQ | CAP | OAF | 135.0° | 134.2° |
| C4 | C5 | N7 | 107.2° | 107.2° |
| C5 | C4 | N9 | 106.1° | 106.1° |
| C5 | N7 | CAA | 125.1° | 125.3° |
| C5 | N7 | C8 | 109.7° | 109.4° |
| CAJ | CAY | CAW | 109.5° | 109.9° |
| CAJ | CAY | H13 | 110.7° | 110.0° |
| CAY | CAJ | H14 | 109.4° | 109.5° |
| CAY | CAJ | H15 | 109.5° | 109.5° |
| C4 | N9 | C8 | 109.2° | 107.5° |
| C4 | N9 | CAZ | 127.3° | 126.3° |
| CAA | N7 | C8 | 125.1° | 125.3° |
| N7 | CAA | H5 | 109.5° | 109.4° |
| N7 | CAA | H6 | 109.5° | 109.5° |
| N7 | CAA | H7 | 109.4° | 109.5° |
| N7 | C8 | N9 | 107.8° | 109.8° |
| N7 | C8 | H1 | 126.1° | 125.1° |
| C8 | N9 | CAZ | 123.5° | 126.3° |
| N9 | C8 | H1 | 126.1° | 125.1° |
| N9 | CAZ | CAX | 109.4° | 110.6° |
| N9 | CAZ | H8 | 111.3° | 110.6° |
| CAY | CAW | CAX | 103.8° | 104.2° |
| CAY | CAW | OAG | 109.5° | 110.5° |
| CAY | CAW | H11 | 110.7° | 110.6° |
| CAW | CAY | H13 | 110.7° | 109.9° |
| CAZ | CAX | CAW | 103.9° | 102.1° |
| CAZ | CAX | OAH | 109.5° | 110.9° |
| CAX | CAZ | H8 | 110.5° | 110.6° |
| CAZ | CAX | H9 | 110.7° | 110.9° |
| CAP | CAS | OAD | 135.0° | 135.8° |
| CAS | CAP | OAF | 135.0° | 134.1° |
| CAP | OAF | H17 | 109.5° | 114.0° |
| CAX | CAW | OAG | 109.5° | 110.4° |
| CAW | CAX | OAH | 109.5° | 110.9° |
| CAW | CAX | H9 | 110.7° | 110.9° |
| CAX | CAW | H11 | 110.7° | 110.5° |
| OAG | CAW | H11 | 112.2° | 110.4° |
| CAW | OAG | H12 | 109.5° | 114.0° |
| OAH | CAX | H9 | 112.2° | 110.8° |
| CAX | OAH | H10 | 109.5° | 114.0° |
| H3 | N2 | H4 | 120.0° | 120.0° |
| H5 | CAA | H6 | 109.5° | 109.5° |
| H5 | CAA | H7 | 109.5° | 109.4° |
| H6 | CAA | H7 | 109.5° | 109.5° |
| H14 | CAJ | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAE | CAT | CAQ | NAL | 0.1° | 0.2° |
| OAE | CAT | CAQ | CAS | 179.9° | 179.9° |
| OAE | CAT | CAQ | CAP | 180.0° | 179.8° |
| OAE | CAT | CAS | CAP | 180.0° | 179.8° |
| OAE | CAT | CAS | OAD | 0.1° | 0.1° |
| CAQ | NAL | CAJ | H16 | 120.0° | 179.9° |
| NAL | CAQ | CAT | CAP | 179.9° | 179.7° |
| NAL | CAQ | CAT | CAS | 180.0° | 179.9° |
| CAQ | NAL | CAJ | CAY | 79.8° | 180.0° |
| NAL | CAQ | CAP | CAS | 180.0° | 179.9° |
| NAL | CAQ | CAP | OAF | 0.2° | 0.0° |
| CAQ | NAL | CAJ | H14 | 40.2° | 60.0° |
| CAQ | NAL | CAJ | H15 | 160.2° | 60.0° |
| CAJ | NAL | CAQ | CAT | 165.5° | 0.4° |
| NAL | CAJ | CAY | OAN | 1.7° | 66.4° |
| CAJ | NAL | CAQ | CAP | 14.6° | 180.0° |
| NAL | CAJ | CAY | H14 | 120.0° | 120.0° |
| NAL | CAJ | CAY | H15 | 120.0° | 120.0° |
| NAL | CAJ | CAY | CAW | 115.2° | 175.7° |
| NAL | CAJ | CAY | H13 | 122.5° | 54.7° |
| NAL | CAJ | H14 | H15 | 120.0° | 120.0° |
| N2 | C2 | N1 | N3 | 180.0° | 179.7° |
| N2 | C2 | N1 | C6 | 180.0° | 180.0° |
| N2 | C2 | N3 | C4 | 180.0° | 179.8° |
| N2 | C2 | N1 | H2 | 0.0° | 0.4° |
| C2 | N2 | H3 | H4 | 180.0° | 180.0° |
| C2 | N1 | C6 | H2 | 180.0° | 179.7° |
| C2 | N1 | C6 | O6 | 180.0° | 180.0° |
| C2 | N1 | C6 | C5 | 0.0° | 0.1° |
| N1 | C2 | N3 | C4 | 0.0° | 0.6° |
| N1 | C2 | N2 | H3 | 180.0° | 0.0° |
| N1 | C2 | N2 | H4 | 0.0° | 180.0° |
| N1 | C6 | O6 | C5 | 180.0° | 180.0° |
| C6 | N1 | C2 | N3 | 0.0° | 0.3° |
| N1 | C6 | C5 | C4 | 0.0° | 0.1° |
| N1 | C6 | C5 | N7 | 180.0° | 179.9° |
| O6 | C6 | C5 | C4 | 180.0° | 180.0° |
| O6 | C6 | C5 | N7 | 0.0° | 0.1° |
| O6 | C6 | N1 | H2 | 0.0° | 0.3° |
| C2 | N3 | C4 | C5 | 0.0° | 0.6° |
| C2 | N3 | C4 | N9 | 180.0° | 179.8° |
| N3 | C2 | N1 | H2 | 180.0° | 180.0° |
| N3 | C2 | N2 | H3 | 0.0° | 179.7° |
| N3 | C2 | N2 | H4 | 180.0° | 0.3° |
| CAQ | CAT | CAS | CAP | 0.1° | 0.2° |
| CAQ | CAT | CAS | OAD | 180.0° | 180.0° |
| CAT | CAQ | CAP | OAF | 179.9° | 179.7° |
| CAT | CAQ | NAL | H16 | 74.5° | 179.7° |
| CAT | CAS | CAP | OAD | 179.9° | 179.8° |
| CAT | CAS | CAP | OAF | 179.9° | 179.7° |
| C6 | C5 | C4 | N3 | 0.0° | 0.3° |
| C6 | C5 | C4 | N7 | 180.0° | 179.9° |
| C6 | C5 | C4 | N9 | 180.0° | 179.9° |
| C6 | C5 | N7 | CAA | 0.1° | 0.2° |
| C6 | C5 | N7 | C8 | 180.0° | 179.9° |
| C5 | C6 | N1 | H2 | 180.0° | 179.7° |
| OAN | CAY | CAJ | CAW | 113.5° | 117.9° |
| OAN | CAY | CAJ | H13 | 124.2° | 121.1° |
| CAY | OAN | CAZ | N9 | 160.8° | 158.6° |
| OAN | CAY | CAW | H13 | 120.7° | 119.5° |
| CAY | OAN | CAZ | CAX | 44.0° | 40.0° |
| OAN | CAY | CAW | CAX | 25.9° | 2.1° |
| OAN | CAY | CAW | OAG | 142.9° | 120.7° |
| CAY | OAN | CAZ | H8 | 75.3° | 78.5° |
| OAN | CAY | CAW | H11 | 92.9° | 116.7° |
| OAN | CAY | CAJ | H14 | 118.3° | 173.6° |
| OAN | CAY | CAJ | H15 | 121.7° | 53.6° |
| CAZ | OAN | CAY | CAJ | 160.8° | 145.9° |
| OAN | CAZ | N9 | C4 | 138.0° | 160.9° |
| OAN | CAZ | N9 | C8 | 42.0° | 19.1° |
| OAN | CAZ | N9 | CAX | 113.3° | 114.1° |
| OAN | CAZ | N9 | H8 | 124.3° | 123.0° |
| CAZ | OAN | CAY | CAW | 43.9° | 26.5° |
| OAN | CAZ | CAX | H8 | 120.2° | 118.6° |
| OAN | CAZ | CAX | CAW | 26.2° | 37.0° |
| OAN | CAZ | CAX | OAH | 143.1° | 155.2° |
| OAN | CAZ | CAX | H9 | 92.7° | 81.2° |
| CAZ | OAN | CAY | H13 | 75.8° | 93.0° |
| N3 | C4 | C5 | N9 | 180.0° | 179.7° |
| N3 | C4 | C5 | N7 | 180.0° | 179.8° |
| N3 | C4 | N9 | C8 | 180.0° | 179.7° |
| N3 | C4 | N9 | CAZ | 0.1° | 0.3° |
| CAQ | CAP | CAS | OAF | 179.9° | 180.0° |
| CAQ | CAP | CAS | OAD | 180.0° | 180.0° |
| CAP | CAQ | NAL | H16 | 105.4° | 0.1° |
| CAQ | CAP | OAF | H17 | 180.0° | 180.0° |
| C4 | C5 | N7 | CAA | 180.0° | 180.0° |
| C4 | C5 | N7 | C8 | 0.0° | 0.1° |
| C5 | C4 | N9 | C8 | 0.0° | 0.0° |
| C5 | C4 | N9 | CAZ | 180.0° | 180.0° |
| N7 | C5 | C4 | N9 | 0.0° | 0.0° |
| C5 | N7 | CAA | C8 | 180.0° | 179.9° |
| C5 | N7 | C8 | N9 | 0.0° | 0.0° |
| C5 | N7 | C8 | H1 | 180.0° | 180.0° |
| C5 | N7 | CAA | H5 | 180.0° | 90.0° |
| C5 | N7 | CAA | H6 | 60.0° | 150.0° |
| C5 | N7 | CAA | H7 | 60.0° | 29.9° |
| CAJ | CAY | CAW | H13 | 122.3° | 121.1° |
| CAJ | CAY | CAW | CAX | 142.9° | 121.5° |
| CAJ | CAY | CAW | OAG | 100.1° | 119.9° |
| CAJ | CAY | CAW | H11 | 24.1° | 2.7° |
| CAY | CAJ | H14 | H15 | 120.0° | 120.0° |
| CAY | CAJ | NAL | H16 | 160.2° | 0.1° |
| C4 | N9 | C8 | N7 | 0.0° | 0.0° |
| C4 | N9 | C8 | CAZ | 180.0° | 180.0° |
| C4 | N9 | CAZ | CAX | 108.7° | 85.0° |
| C4 | N9 | C8 | H1 | 180.0° | 179.9° |
| C4 | N9 | CAZ | H8 | 13.7° | 37.9° |
| CAA | N7 | C8 | N9 | 180.0° | 180.0° |
| CAA | N7 | C8 | H1 | 0.0° | 0.1° |
| N7 | CAA | H5 | H6 | 120.0° | 120.0° |
| N7 | CAA | H5 | H7 | 120.0° | 120.0° |
| N7 | CAA | H6 | H7 | 120.0° | 120.0° |
| N7 | C8 | N9 | H1 | 180.0° | 179.9° |
| N7 | C8 | N9 | CAZ | 180.0° | 180.0° |
| C8 | N7 | CAA | H5 | 0.0° | 90.1° |
| C8 | N7 | CAA | H6 | 120.0° | 29.9° |
| C8 | N7 | CAA | H7 | 120.0° | 150.0° |
| C8 | N9 | CAZ | CAX | 71.3° | 95.0° |
| C8 | N9 | CAZ | H8 | 166.3° | 142.1° |
| N9 | CAZ | CAX | H8 | 122.9° | 122.8° |
| N9 | CAZ | CAX | CAW | 143.1° | 155.5° |
| N9 | CAZ | CAX | OAH | 100.0° | 86.3° |
| CAZ | N9 | C8 | H1 | 0.0° | 0.1° |
| N9 | CAZ | CAX | H9 | 24.2° | 37.3° |
| CAY | CAW | CAX | CAZ | 0.2° | 20.8° |
| CAY | CAW | CAX | OAG | 116.9° | 118.7° |
| CAY | CAW | CAX | H11 | 118.8° | 118.9° |
| CAY | CAW | OAG | H11 | 123.3° | 122.7° |
| CAY | CAW | CAX | OAH | 117.1° | 139.1° |
| CAY | CAW | CAX | H9 | 118.7° | 97.3° |
| CAY | CAW | OAG | H12 | 180.0° | 176.2° |
| CAW | CAY | CAJ | H14 | 4.8° | 55.7° |
| CAW | CAY | CAJ | H15 | 124.8° | 64.3° |
| CAZ | CAX | CAW | OAH | 116.9° | 118.2° |
| CAZ | CAX | CAW | H9 | 118.9° | 118.2° |
| CAZ | CAX | CAW | OAG | 116.7° | 97.8° |
| CAZ | CAX | OAH | H9 | 123.3° | 123.6° |
| CAZ | CAX | OAH | H10 | 180.0° | 180.0° |
| CAZ | CAX | CAW | H11 | 119.0° | 139.7° |
| CAS | CAP | OAF | H17 | 0.2° | 0.1° |
| OAD | CAS | CAP | OAF | 0.1° | 0.0° |
| CAX | CAW | OAG | H11 | 123.4° | 122.5° |
| CAW | CAX | OAH | H9 | 123.4° | 123.7° |
| CAW | CAX | CAZ | H8 | 94.0° | 81.7° |
| CAW | CAX | OAH | H10 | 66.7° | 67.3° |
| CAX | CAW | OAG | H12 | 66.7° | 61.4° |
| CAX | CAW | CAY | H13 | 94.7° | 117.4° |
| OAG | CAW | CAX | OAH | 0.1° | 20.4° |
| OAG | CAW | CAX | H9 | 124.4° | 144.0° |
| OAG | CAW | CAY | H13 | 22.2° | 1.2° |
| OAH | CAX | CAZ | H8 | 22.9° | 36.6° |
| OAH | CAX | CAW | H11 | 124.1° | 102.1° |
| H5 | CAA | H6 | H7 | 120.0° | 120.0° |
| H8 | CAZ | CAX | H9 | 147.1° | 160.2° |
| H9 | CAX | OAH | H10 | 56.7° | 56.4° |
| H9 | CAX | CAW | H11 | 0.1° | 21.5° |
| H11 | CAW | OAG | H12 | 56.6° | 61.1° |
| H11 | CAW | CAY | H13 | 146.4° | 123.8° |
| H13 | CAY | CAJ | H14 | 117.6° | 65.4° |
| H13 | CAY | CAJ | H15 | 2.4° | 174.6° |
| H14 | CAJ | NAL | H16 | 79.9° | 119.9° |
| H15 | CAJ | NAL | H16 | 40.2° | 120.1° |
