2JW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C4 | doub | 1.22Å | 1.23Å | |
| CAR | C5 | sing | 1.51Å | 1.40Å | |
| C4 | C5 | sing | 1.42Å | 1.40Å | |
| C4 | N3 | sing | 1.35Å | 1.37Å | |
| C5 | C6 | doub | 1.35Å | 1.40Å | |
| N3 | C2 | sing | 1.35Å | 1.39Å | |
| C6 | N1 | sing | 1.37Å | 1.43Å | |
| C2 | N1 | sing | 1.35Å | 1.32Å | |
| C2 | O2 | doub | 1.22Å | 1.20Å | |
| N1 | CAJ | sing | 1.46Å | 1.45Å | |
| CAJ | CAI | sing | 1.55Å | 1.49Å | |
| CAJ | OAF | sing | 1.43Å | 1.43Å | |
| CAI | CAG | sing | 1.55Å | 1.50Å | |
| OAF | CAE | sing | 1.44Å | 1.41Å | |
| CAG | OAH | sing | 1.41Å | 1.35Å | |
| CAG | CAE | sing | 1.54Å | 1.51Å | |
| OAH | CAB | sing | 1.43Å | 1.46Å | |
| CAV | CAW | doub | 1.38Å | 1.41Å | Aromatic |
| CAV | CAU | sing | 1.38Å | 1.40Å | Aromatic |
| CAW | CAX | sing | 1.38Å | 1.41Å | Aromatic |
| CAE | CAC | sing | 1.53Å | 1.53Å | |
| OCA | NCA | sing | 1.22Å | 1.33Å | |
| CAU | CAB | sing | 1.51Å | 1.40Å | |
| CAU | CAZ | doub | 1.38Å | 1.40Å | Aromatic |
| CAX | NCA | sing | 1.48Å | 1.33Å | |
| CAX | CAY | doub | 1.38Å | 1.39Å | Aromatic |
| CAB | OAD | sing | 1.43Å | 1.44Å | |
| CAB | PAA | sing | 1.82Å | 1.83Å | |
| NCA | OCB | doub | 1.22Å | 1.58Å | |
| OAD | CAC | sing | 1.43Å | 1.42Å | |
| CAZ | CAY | sing | 1.38Å | 1.39Å | Aromatic |
| OBC | PAA | doub | 1.48Å | 1.46Å | |
| OBA | PAA | sing | 1.61Å | 1.47Å | |
| PAA | OBB | sing | 1.61Å | 1.49Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| CAR | H2 | sing | 1.09Å | 1.10Å | |
| CAR | H3 | sing | 1.09Å | 1.10Å | |
| CAR | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| CAJ | H6 | sing | 1.09Å | 1.10Å | |
| CAI | H7 | sing | 1.09Å | 1.10Å | |
| CAI | H8 | sing | 1.09Å | 1.10Å | |
| CAG | H9 | sing | 1.09Å | 1.10Å | |
| CAE | H10 | sing | 1.09Å | 1.10Å | |
| CAC | H11 | sing | 1.09Å | 1.10Å | |
| CAC | H12 | sing | 1.09Å | 1.10Å | |
| OBA | H13 | sing | 0.97Å | 0.95Å | |
| OBB | H14 | sing | 0.97Å | 0.95Å | |
| CAV | H15 | sing | 1.08Å | 1.08Å | |
| CAW | H16 | sing | 1.08Å | 1.08Å | |
| CAY | H17 | sing | 1.08Å | 1.08Å | |
| CAZ | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C4 | C5 | 123.4° | 120.3° |
| O4 | C4 | N3 | 116.6° | 120.3° |
| CAR | C5 | C4 | 121.8° | 120.4° |
| CAR | C5 | C6 | 119.2° | 120.5° |
| C5 | CAR | H2 | 109.5° | 109.5° |
| C5 | CAR | H3 | 109.5° | 109.5° |
| C5 | CAR | H4 | 109.4° | 109.5° |
| C5 | C4 | N3 | 120.0° | 119.4° |
| C4 | C5 | C6 | 119.0° | 119.1° |
| C4 | N3 | C2 | 120.1° | 120.3° |
| C4 | N3 | H1 | 119.9° | 119.9° |
| C5 | C6 | N1 | 119.5° | 119.7° |
| C5 | C6 | H5 | 120.2° | 120.2° |
| N3 | C2 | N1 | 122.0° | 120.9° |
| N3 | C2 | O2 | 118.5° | 119.6° |
| C2 | N3 | H1 | 120.0° | 119.9° |
| C6 | N1 | C2 | 119.4° | 120.6° |
| C6 | N1 | CAJ | 123.5° | 119.7° |
| N1 | C6 | H5 | 120.3° | 120.1° |
| N1 | C2 | O2 | 119.4° | 119.5° |
| C2 | N1 | CAJ | 117.1° | 119.7° |
| N1 | CAJ | CAI | 111.6° | 109.8° |
| N1 | CAJ | OAF | 114.0° | 109.8° |
| N1 | CAJ | H6 | 107.9° | 109.8° |
| CAI | CAJ | OAF | 107.5° | 107.6° |
| CAJ | CAI | CAG | 104.5° | 101.8° |
| CAI | CAJ | H6 | 107.4° | 109.8° |
| CAJ | CAI | H7 | 110.7° | 111.0° |
| CAJ | CAI | H8 | 110.7° | 111.0° |
| CAJ | OAF | CAE | 106.2° | 109.7° |
| OAF | CAJ | H6 | 108.2° | 109.9° |
| CAI | CAG | OAH | 105.6° | 111.7° |
| CAI | CAG | CAE | 102.3° | 101.5° |
| CAG | CAI | H7 | 110.7° | 110.9° |
| CAG | CAI | H8 | 110.7° | 111.0° |
| CAI | CAG | H9 | 111.2° | 110.1° |
| OAF | CAE | CAG | 103.7° | 104.1° |
| OAF | CAE | CAC | 108.4° | 107.1° |
| OAF | CAE | H10 | 111.4° | 111.6° |
| OAH | CAG | CAE | 112.5° | 112.5° |
| CAG | OAH | CAB | 116.9° | 116.0° |
| OAH | CAG | H9 | 113.7° | 110.0° |
| CAG | CAE | CAC | 113.6° | 110.0° |
| CAE | CAG | H9 | 110.9° | 110.8° |
| CAG | CAE | H10 | 109.9° | 111.5° |
| OAH | CAB | CAU | 111.4° | 109.7° |
| OAH | CAB | OAD | 109.3° | 108.1° |
| OAH | CAB | PAA | 113.8° | 109.7° |
| CAW | CAV | CAU | 119.1° | 120.0° |
| CAV | CAW | CAX | 120.7° | 120.0° |
| CAW | CAV | H15 | 120.4° | 120.0° |
| CAV | CAW | H16 | 119.7° | 120.0° |
| CAV | CAU | CAB | 122.9° | 120.0° |
| CAV | CAU | CAZ | 119.6° | 120.0° |
| CAU | CAV | H15 | 120.5° | 120.0° |
| CAW | CAX | NCA | 124.1° | 120.0° |
| CAW | CAX | CAY | 119.2° | 120.0° |
| CAX | CAW | H16 | 119.7° | 120.0° |
| CAE | CAC | OAD | 110.0° | 110.3° |
| CAC | CAE | H10 | 109.6° | 112.2° |
| CAE | CAC | H11 | 109.3° | 109.3° |
| CAE | CAC | H12 | 109.4° | 109.3° |
| OCA | NCA | CAX | 120.1° | 120.0° |
| OCA | NCA | OCB | 122.1° | 120.0° |
| CAB | CAU | CAZ | 117.5° | 120.0° |
| CAU | CAB | OAD | 105.5° | 109.8° |
| CAU | CAB | PAA | 106.3° | 109.8° |
| CAU | CAZ | CAY | 121.1° | 120.0° |
| CAU | CAZ | H18 | 119.4° | 120.0° |
| NCA | CAX | CAY | 116.6° | 120.0° |
| CAX | NCA | OCB | 117.8° | 120.0° |
| CAX | CAY | CAZ | 120.3° | 120.0° |
| CAX | CAY | H17 | 119.9° | 120.1° |
| OAD | CAB | PAA | 110.2° | 109.7° |
| CAB | OAD | CAC | 113.6° | 112.7° |
| CAB | PAA | OBC | 111.7° | 109.5° |
| CAB | PAA | OBA | 103.1° | 109.5° |
| CAB | PAA | OBB | 98.9° | 109.5° |
| OAD | CAC | H11 | 109.4° | 109.3° |
| OAD | CAC | H12 | 109.3° | 109.2° |
| CAZ | CAY | H17 | 119.8° | 119.9° |
| CAY | CAZ | H18 | 119.4° | 120.1° |
| OBC | PAA | OBA | 113.4° | 109.5° |
| OBC | PAA | OBB | 114.5° | 109.5° |
| OBA | PAA | OBB | 113.6° | 109.4° |
| PAA | OBA | H13 | 109.5° | 114.0° |
| PAA | OBB | H14 | 109.5° | 114.0° |
| H2 | CAR | H3 | 109.5° | 109.5° |
| H2 | CAR | H4 | 109.5° | 109.4° |
| H3 | CAR | H4 | 109.5° | 109.4° |
| H7 | CAI | H8 | 109.5° | 110.9° |
| H11 | CAC | H12 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C4 | C5 | CAR | 1.1° | 0.0° |
| O4 | C4 | C5 | N3 | 179.0° | 180.0° |
| O4 | C4 | C5 | C6 | 179.8° | 180.0° |
| O4 | C4 | N3 | C2 | 179.8° | 180.0° |
| O4 | C4 | N3 | H1 | 0.2° | 0.0° |
| CAR | C5 | C4 | C6 | 179.1° | 180.0° |
| CAR | C5 | C4 | N3 | 179.8° | 180.0° |
| CAR | C5 | C6 | N1 | 179.4° | 180.0° |
| C5 | CAR | H2 | H3 | 120.0° | 120.0° |
| C5 | CAR | H2 | H4 | 120.0° | 120.0° |
| C5 | CAR | H3 | H4 | 120.0° | 120.0° |
| CAR | C5 | C6 | H5 | 0.6° | 0.1° |
| C5 | C4 | N3 | C2 | 0.7° | 0.0° |
| C4 | C5 | C6 | N1 | 0.3° | 0.0° |
| C5 | C4 | N3 | H1 | 179.3° | 180.0° |
| C4 | C5 | CAR | H2 | 180.0° | 0.0° |
| C4 | C5 | CAR | H3 | 60.0° | 120.0° |
| C4 | C5 | CAR | H4 | 60.0° | 120.0° |
| C4 | C5 | C6 | H5 | 179.7° | 180.0° |
| N3 | C4 | C5 | C6 | 0.8° | 0.0° |
| C4 | N3 | C2 | H1 | 180.0° | 180.0° |
| C4 | N3 | C2 | N1 | 0.1° | 0.0° |
| C4 | N3 | C2 | O2 | 179.4° | 179.7° |
| C5 | C6 | N1 | H5 | 180.0° | 179.9° |
| C5 | C6 | N1 | C2 | 0.3° | 0.0° |
| C5 | C6 | N1 | CAJ | 178.3° | 179.7° |
| C6 | C5 | CAR | H2 | 0.9° | 180.0° |
| C6 | C5 | CAR | H3 | 119.1° | 60.0° |
| C6 | C5 | CAR | H4 | 120.9° | 60.0° |
| N3 | C2 | N1 | C6 | 0.3° | 0.0° |
| N3 | C2 | N1 | O2 | 179.2° | 179.7° |
| N3 | C2 | N1 | CAJ | 178.3° | 179.7° |
| C6 | N1 | C2 | CAJ | 178.7° | 179.7° |
| C6 | N1 | C2 | O2 | 178.8° | 179.7° |
| C6 | N1 | CAJ | CAI | 14.3° | 105.3° |
| C6 | N1 | CAJ | OAF | 107.8° | 12.8° |
| C6 | N1 | CAJ | H6 | 132.0° | 133.8° |
| C2 | N1 | CAJ | CAI | 164.4° | 75.0° |
| C2 | N1 | CAJ | OAF | 73.6° | 166.9° |
| N1 | C2 | N3 | H1 | 179.9° | 180.0° |
| C2 | N1 | C6 | H5 | 179.7° | 179.9° |
| C2 | N1 | CAJ | H6 | 46.7° | 45.9° |
| O2 | C2 | N1 | CAJ | 2.5° | 0.0° |
| O2 | C2 | N3 | H1 | 0.7° | 0.3° |
| N1 | CAJ | CAI | OAF | 125.7° | 119.5° |
| N1 | CAJ | CAI | H6 | 118.0° | 120.9° |
| N1 | CAJ | OAF | H6 | 120.0° | 121.0° |
| N1 | CAJ | CAI | CAG | 126.4° | 140.3° |
| N1 | CAJ | OAF | CAE | 149.4° | 116.1° |
| CAJ | N1 | C6 | H5 | 1.7° | 0.3° |
| N1 | CAJ | CAI | H7 | 114.4° | 101.6° |
| N1 | CAJ | CAI | H8 | 7.2° | 22.2° |
| CAI | CAJ | OAF | H6 | 115.7° | 119.6° |
| CAJ | CAI | CAG | H7 | 119.2° | 118.1° |
| CAJ | CAI | CAG | H8 | 119.2° | 118.2° |
| CAI | CAJ | OAF | CAE | 25.2° | 3.3° |
| CAJ | CAI | CAG | OAH | 96.0° | 155.2° |
| CAJ | CAI | CAG | CAE | 21.9° | 35.2° |
| CAJ | CAI | H7 | H8 | 122.3° | 123.9° |
| CAJ | CAI | CAG | H9 | 140.3° | 82.3° |
| OAF | CAJ | CAI | CAG | 0.6° | 20.8° |
| CAJ | OAF | CAE | CAG | 39.2° | 26.4° |
| CAJ | OAF | CAE | CAC | 160.2° | 90.1° |
| OAF | CAJ | CAI | H7 | 119.8° | 138.9° |
| OAF | CAJ | CAI | H8 | 118.6° | 97.3° |
| CAJ | OAF | CAE | H10 | 79.0° | 146.8° |
| CAI | CAG | CAE | OAF | 37.6° | 38.3° |
| CAI | CAG | OAH | CAE | 110.7° | 113.4° |
| CAI | CAG | OAH | H9 | 122.1° | 122.5° |
| CAI | CAG | CAE | H9 | 118.6° | 116.9° |
| CAI | CAG | OAH | CAB | 159.6° | 63.4° |
| CAI | CAG | CAE | CAC | 155.1° | 76.1° |
| CAG | CAI | CAJ | H6 | 115.6° | 98.8° |
| CAG | CAI | H7 | H8 | 122.3° | 123.8° |
| CAI | CAG | CAE | H10 | 81.7° | 158.7° |
| OAF | CAE | CAG | OAH | 75.2° | 157.9° |
| OAF | CAE | CAG | CAC | 117.5° | 114.4° |
| OAF | CAE | CAG | H10 | 119.3° | 120.4° |
| OAF | CAE | CAC | H10 | 121.9° | 122.7° |
| OAF | CAE | CAC | OAD | 70.1° | 160.9° |
| CAE | OAF | CAJ | H6 | 90.6° | 122.9° |
| OAF | CAE | CAG | H9 | 156.2° | 78.5° |
| OAF | CAE | CAC | H11 | 50.0° | 40.7° |
| OAF | CAE | CAC | H12 | 169.8° | 79.0° |
| OAH | CAG | CAE | H9 | 128.6° | 123.6° |
| OAH | CAG | CAE | CAC | 42.3° | 43.4° |
| CAG | OAH | CAB | CAU | 172.6° | 61.8° |
| CAG | OAH | CAB | OAD | 56.5° | 57.9° |
| CAG | OAH | CAB | PAA | 67.2° | 177.5° |
| OAH | CAG | CAI | H7 | 144.9° | 86.6° |
| OAH | CAG | CAI | H8 | 23.2° | 37.1° |
| OAH | CAG | CAE | H10 | 165.6° | 81.7° |
| CAE | CAG | OAH | CAB | 48.9° | 50.0° |
| CAG | CAE | CAC | H10 | 123.4° | 124.8° |
| CAG | CAE | CAC | OAD | 44.6° | 48.3° |
| CAE | CAG | CAI | H7 | 97.3° | 153.3° |
| CAE | CAG | CAI | H8 | 141.1° | 83.0° |
| CAG | CAE | CAC | H11 | 164.7° | 71.9° |
| CAG | CAE | CAC | H12 | 75.5° | 168.4° |
| OAH | CAB | CAU | CAV | 20.9° | 130.1° |
| OAH | CAB | CAU | OAD | 118.5° | 118.7° |
| OAH | CAB | CAU | PAA | 124.5° | 120.6° |
| OAH | CAB | CAU | CAZ | 157.6° | 50.1° |
| OAH | CAB | OAD | PAA | 125.8° | 119.6° |
| OAH | CAB | OAD | CAC | 58.4° | 62.9° |
| OAH | CAB | PAA | OBC | 32.6° | 175.0° |
| OAH | CAB | PAA | OBA | 89.6° | 65.0° |
| OAH | CAB | PAA | OBB | 153.5° | 55.0° |
| CAB | OAH | CAG | H9 | 78.3° | 174.1° |
| CAW | CAV | CAU | H15 | 180.0° | 180.0° |
| CAV | CAW | CAX | H16 | 180.0° | 179.9° |
| CAW | CAV | CAU | CAB | 179.4° | 180.0° |
| CAW | CAV | CAU | CAZ | 1.1° | 0.2° |
| CAV | CAW | CAX | NCA | 179.0° | 180.0° |
| CAV | CAW | CAX | CAY | 0.0° | 0.1° |
| CAU | CAV | CAW | CAX | 0.4° | 0.0° |
| CAV | CAU | CAB | CAZ | 178.4° | 179.7° |
| CAV | CAU | CAB | OAD | 139.3° | 11.4° |
| CAV | CAU | CAB | PAA | 103.6° | 109.2° |
| CAV | CAU | CAZ | CAY | 1.4° | 0.5° |
| CAU | CAV | CAW | H16 | 179.6° | 179.9° |
| CAV | CAU | CAZ | H18 | 178.6° | 179.7° |
| CAW | CAX | NCA | OCA | 32.9° | 180.0° |
| CAW | CAX | NCA | CAY | 179.0° | 179.9° |
| CAW | CAX | NCA | OCB | 149.0° | 0.1° |
| CAW | CAX | CAY | CAZ | 0.3° | 0.1° |
| CAX | CAW | CAV | H15 | 179.6° | 180.0° |
| CAW | CAX | CAY | H17 | 179.7° | 180.0° |
| CAE | CAC | OAD | CAB | 53.9° | 60.2° |
| CAE | CAC | OAD | H11 | 120.1° | 120.2° |
| CAE | CAC | OAD | H12 | 120.1° | 120.2° |
| CAC | CAE | CAG | H9 | 86.3° | 167.0° |
| CAE | CAC | H11 | H12 | 119.8° | 119.7° |
| OCA | NCA | CAX | OCB | 178.1° | 180.0° |
| OCA | NCA | CAX | CAY | 148.1° | 0.0° |
| CAU | CAB | OAD | PAA | 114.4° | 120.7° |
| CAU | CAB | OAD | CAC | 178.3° | 56.8° |
| CAB | CAU | CAZ | CAY | 179.8° | 179.8° |
| CAU | CAB | PAA | OBC | 155.6° | 64.4° |
| CAU | CAB | PAA | OBA | 33.4° | 55.6° |
| CAU | CAB | PAA | OBB | 83.5° | 175.6° |
| CAB | CAU | CAV | H15 | 0.5° | 0.0° |
| CAB | CAU | CAZ | H18 | 0.2° | 0.0° |
| CAU | CAZ | CAY | CAX | 1.0° | 0.4° |
| CAZ | CAU | CAB | OAD | 39.1° | 168.8° |
| CAZ | CAU | CAB | PAA | 78.0° | 70.5° |
| CAU | CAZ | CAY | H18 | 180.0° | 179.8° |
| CAZ | CAU | CAV | H15 | 178.9° | 179.7° |
| CAU | CAZ | CAY | H17 | 179.0° | 179.8° |
| NCA | CAX | CAY | CAZ | 178.8° | 179.8° |
| NCA | CAX | CAW | H16 | 1.0° | 0.1° |
| NCA | CAX | CAY | H17 | 1.2° | 0.0° |
| CAY | CAX | NCA | OCB | 30.1° | 180.0° |
| CAX | CAY | CAZ | H17 | 180.0° | 179.8° |
| CAY | CAX | CAW | H16 | 180.0° | 180.0° |
| CAX | CAY | CAZ | H18 | 179.0° | 179.8° |
| OAD | CAB | PAA | OBC | 90.6° | 56.3° |
| OAD | CAB | PAA | OBA | 147.3° | 176.3° |
| OAD | CAB | PAA | OBB | 30.3° | 63.7° |
| CAB | OAD | CAC | H11 | 174.0° | 60.0° |
| CAB | OAD | CAC | H12 | 66.2° | 179.7° |
| PAA | CAB | OAD | CAC | 67.4° | 177.5° |
| CAB | PAA | OBC | OBA | 116.0° | 120.0° |
| CAB | PAA | OBC | OBB | 111.4° | 120.0° |
| CAB | PAA | OBA | OBB | 106.0° | 120.0° |
| CAB | PAA | OBA | H13 | 121.0° | 180.0° |
| CAB | PAA | OBB | H14 | 118.9° | 60.0° |
| OAD | CAC | CAE | H10 | 168.0° | 76.4° |
| OAD | CAC | H11 | H12 | 119.8° | 119.5° |
| OBC | PAA | OBA | OBB | 133.0° | 120.0° |
| OBC | PAA | OBA | H13 | 0.0° | 60.0° |
| OBC | PAA | OBB | H14 | 0.0° | 180.0° |
| OBA | PAA | OBB | H14 | 132.5° | 60.0° |
| OBB | PAA | OBA | H13 | 133.0° | 60.0° |
| H2 | CAR | H3 | H4 | 120.0° | 119.9° |
| H6 | CAJ | CAI | H7 | 3.6° | 19.3° |
| H6 | CAJ | CAI | H8 | 125.2° | 143.0° |
| H7 | CAI | CAG | H9 | 21.1° | 35.9° |
| H8 | CAI | CAG | H9 | 100.5° | 159.6° |
| H9 | CAG | CAE | H10 | 36.9° | 41.9° |
| H10 | CAE | CAC | H11 | 71.9° | 163.4° |
| H10 | CAE | CAC | H12 | 47.9° | 43.7° |
| H15 | CAV | CAW | H16 | 0.4° | 0.1° |
| H17 | CAY | CAZ | H18 | 1.0° | 0.1° |
