0BT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C4 | doub | 1.22Å | 1.22Å | |
| C4 | N3 | sing | 1.35Å | 1.35Å | |
| C4 | C5 | sing | 1.42Å | 1.43Å | |
| CAR | C5 | sing | 1.51Å | 1.43Å | |
| N3 | C2 | sing | 1.35Å | 1.41Å | |
| C5 | C6 | doub | 1.35Å | 1.41Å | |
| C2 | O2 | doub | 1.22Å | 1.22Å | |
| C2 | N1 | sing | 1.35Å | 1.44Å | |
| C6 | N1 | sing | 1.37Å | 1.37Å | |
| N1 | CAJ | sing | 1.46Å | 1.43Å | |
| CAJ | CAI | sing | 1.55Å | 1.50Å | |
| CAJ | OAF | sing | 1.43Å | 1.35Å | |
| CAI | CAG | sing | 1.55Å | 1.47Å | |
| OAF | CAE | sing | 1.44Å | 1.39Å | |
| OAH | CAG | sing | 1.41Å | 1.45Å | |
| OAH | CAB | sing | 1.43Å | 1.39Å | |
| CAG | CAE | sing | 1.54Å | 1.53Å | |
| CAY | CAZ | doub | 1.38Å | 1.39Å | Aromatic |
| CAY | CAX | sing | 1.38Å | 1.40Å | Aromatic |
| CAZ | CAU | sing | 1.38Å | 1.39Å | Aromatic |
| CAE | CAC | sing | 1.53Å | 1.50Å | |
| CAX | I1 | sing | 2.09Å | 2.08Å | |
| CAX | CAW | doub | 1.38Å | 1.38Å | Aromatic |
| CAU | CAB | sing | 1.51Å | 1.51Å | |
| CAU | CAV | doub | 1.38Å | 1.40Å | Aromatic |
| CAB | OAD | sing | 1.43Å | 1.41Å | |
| CAB | PAA | sing | 1.82Å | 1.91Å | |
| OAD | CAC | sing | 1.43Å | 1.43Å | |
| CAW | CAV | sing | 1.38Å | 1.42Å | Aromatic |
| OBA | PAA | doub | 1.48Å | 1.59Å | |
| OBC | PAA | sing | 1.61Å | 1.53Å | |
| PAA | OBB | sing | 1.61Å | 1.53Å | |
| CAV | H1 | sing | 1.08Å | 1.08Å | |
| CAW | H2 | sing | 1.08Å | 1.08Å | |
| CAY | H3 | sing | 1.08Å | 1.08Å | |
| CAZ | H4 | sing | 1.08Å | 1.08Å | |
| OBC | H5 | sing | 0.97Å | 0.95Å | |
| OBB | H6 | sing | 0.97Å | 0.95Å | |
| CAC | H7 | sing | 1.09Å | 1.10Å | |
| CAC | H8 | sing | 1.09Å | 1.10Å | |
| CAE | H9 | sing | 1.09Å | 1.10Å | |
| CAG | H10 | sing | 1.09Å | 1.10Å | |
| CAI | H11 | sing | 1.09Å | 1.10Å | |
| CAI | H12 | sing | 1.09Å | 1.10Å | |
| CAJ | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.08Å | 1.08Å | |
| CAR | H15 | sing | 1.09Å | 1.10Å | |
| CAR | H16 | sing | 1.09Å | 1.10Å | |
| CAR | H17 | sing | 1.09Å | 1.10Å | |
| N3 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C4 | N3 | 114.8° | 120.3° |
| O4 | C4 | C5 | 121.4° | 120.3° |
| N3 | C4 | C5 | 123.8° | 119.4° |
| C4 | N3 | C2 | 116.9° | 120.3° |
| C4 | N3 | H18 | 121.6° | 119.8° |
| C4 | C5 | CAR | 120.4° | 120.4° |
| C4 | C5 | C6 | 117.8° | 119.1° |
| CAR | C5 | C6 | 121.7° | 120.4° |
| C5 | CAR | H15 | 109.5° | 109.5° |
| C5 | CAR | H16 | 109.5° | 109.5° |
| C5 | CAR | H17 | 109.4° | 109.5° |
| N3 | C2 | O2 | 117.4° | 119.6° |
| N3 | C2 | N1 | 122.0° | 120.9° |
| C2 | N3 | H18 | 121.6° | 119.9° |
| C5 | C6 | N1 | 121.0° | 119.7° |
| C5 | C6 | H14 | 119.5° | 120.2° |
| O2 | C2 | N1 | 120.4° | 119.5° |
| C2 | N1 | C6 | 118.5° | 120.6° |
| C2 | N1 | CAJ | 114.4° | 119.7° |
| C6 | N1 | CAJ | 127.1° | 119.7° |
| N1 | C6 | H14 | 119.5° | 120.2° |
| N1 | CAJ | CAI | 98.2° | 109.8° |
| N1 | CAJ | OAF | 114.7° | 109.8° |
| N1 | CAJ | H13 | 111.1° | 109.9° |
| CAI | CAJ | OAF | 109.3° | 107.6° |
| CAJ | CAI | CAG | 105.1° | 101.8° |
| CAJ | CAI | H11 | 110.6° | 110.9° |
| CAJ | CAI | H12 | 110.6° | 111.0° |
| CAI | CAJ | H13 | 110.1° | 109.8° |
| CAJ | OAF | CAE | 105.4° | 109.7° |
| OAF | CAJ | H13 | 112.5° | 109.8° |
| CAI | CAG | OAH | 99.0° | 111.7° |
| CAI | CAG | CAE | 101.4° | 101.5° |
| CAI | CAG | H10 | 113.1° | 110.8° |
| CAG | CAI | H11 | 110.5° | 111.0° |
| CAG | CAI | H12 | 110.5° | 111.0° |
| OAF | CAE | CAG | 106.4° | 104.2° |
| OAF | CAE | CAC | 110.7° | 107.1° |
| OAF | CAE | H9 | 110.1° | 111.5° |
| CAG | OAH | CAB | 110.7° | 116.0° |
| OAH | CAG | CAE | 116.4° | 112.5° |
| OAH | CAG | H10 | 113.5° | 110.0° |
| OAH | CAB | CAU | 112.3° | 109.7° |
| OAH | CAB | OAD | 115.6° | 108.1° |
| OAH | CAB | PAA | 107.9° | 109.8° |
| CAG | CAE | CAC | 112.8° | 110.0° |
| CAG | CAE | H9 | 108.2° | 112.3° |
| CAE | CAG | H10 | 112.1° | 110.0° |
| CAZ | CAY | CAX | 120.5° | 120.0° |
| CAY | CAZ | CAU | 117.2° | 120.0° |
| CAZ | CAY | H3 | 119.8° | 120.0° |
| CAY | CAZ | H4 | 121.4° | 120.0° |
| CAY | CAX | I1 | 120.9° | 120.0° |
| CAY | CAX | CAW | 122.5° | 120.0° |
| CAX | CAY | H3 | 119.8° | 120.0° |
| CAZ | CAU | CAB | 117.8° | 120.0° |
| CAZ | CAU | CAV | 123.5° | 120.0° |
| CAU | CAZ | H4 | 121.4° | 120.0° |
| CAE | CAC | OAD | 104.5° | 110.3° |
| CAE | CAC | H7 | 110.7° | 109.3° |
| CAE | CAC | H8 | 110.7° | 109.2° |
| CAC | CAE | H9 | 108.6° | 111.4° |
| I1 | CAX | CAW | 116.6° | 120.0° |
| CAX | CAW | CAV | 117.8° | 120.0° |
| CAX | CAW | H2 | 121.1° | 120.0° |
| CAB | CAU | CAV | 118.7° | 120.0° |
| CAU | CAB | OAD | 107.2° | 109.7° |
| CAU | CAB | PAA | 105.9° | 109.7° |
| CAU | CAV | CAW | 118.5° | 120.0° |
| CAU | CAV | H1 | 120.8° | 120.0° |
| OAD | CAB | PAA | 107.4° | 109.8° |
| CAB | OAD | CAC | 116.5° | 112.7° |
| CAB | PAA | OBA | 109.1° | 109.5° |
| CAB | PAA | OBC | 113.2° | 109.5° |
| CAB | PAA | OBB | 101.4° | 109.4° |
| OAD | CAC | H7 | 110.7° | 109.4° |
| OAD | CAC | H8 | 110.7° | 109.4° |
| CAW | CAV | H1 | 120.8° | 120.0° |
| CAV | CAW | H2 | 121.1° | 120.0° |
| OBA | PAA | OBC | 103.8° | 109.5° |
| OBA | PAA | OBB | 105.1° | 109.5° |
| OBC | PAA | OBB | 123.5° | 109.5° |
| PAA | OBC | H5 | 109.5° | 114.0° |
| PAA | OBB | H6 | 109.5° | 114.0° |
| H7 | CAC | H8 | 109.5° | 109.3° |
| H11 | CAI | H12 | 109.5° | 110.9° |
| H15 | CAR | H16 | 109.5° | 109.5° |
| H15 | CAR | H17 | 109.5° | 109.5° |
| H16 | CAR | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C4 | N3 | C5 | 178.3° | 179.8° |
| O4 | C4 | C5 | CAR | 0.9° | 0.2° |
| O4 | C4 | N3 | C2 | 177.5° | 180.0° |
| O4 | C4 | C5 | C6 | 175.7° | 179.8° |
| O4 | C4 | N3 | H18 | 2.5° | 0.3° |
| N3 | C4 | C5 | CAR | 179.1° | 180.0° |
| C4 | N3 | C2 | H18 | 180.0° | 179.7° |
| N3 | C4 | C5 | C6 | 2.5° | 0.0° |
| C4 | N3 | C2 | O2 | 177.6° | 180.0° |
| C4 | N3 | C2 | N1 | 1.9° | 0.5° |
| C4 | C5 | CAR | C6 | 176.5° | 180.0° |
| C5 | C4 | N3 | C2 | 0.8° | 0.2° |
| C4 | C5 | C6 | N1 | 1.5° | 0.0° |
| C4 | C5 | C6 | H14 | 178.5° | 180.0° |
| C4 | C5 | CAR | H15 | 180.0° | 90.0° |
| C4 | C5 | CAR | H16 | 60.0° | 30.0° |
| C4 | C5 | CAR | H17 | 60.0° | 150.0° |
| C5 | C4 | N3 | H18 | 179.2° | 180.0° |
| CAR | C5 | C6 | N1 | 178.0° | 180.0° |
| CAR | C5 | C6 | H14 | 1.9° | 0.1° |
| C5 | CAR | H15 | H16 | 120.0° | 120.0° |
| C5 | CAR | H15 | H17 | 120.0° | 120.0° |
| C5 | CAR | H16 | H17 | 120.0° | 120.0° |
| N3 | C2 | O2 | N1 | 175.8° | 179.5° |
| N3 | C2 | N1 | C6 | 2.8° | 0.6° |
| N3 | C2 | N1 | CAJ | 176.1° | 179.7° |
| C5 | C6 | N1 | C2 | 1.0° | 0.3° |
| C5 | C6 | N1 | H14 | 180.0° | 179.9° |
| C5 | C6 | N1 | CAJ | 177.8° | 180.0° |
| C6 | C5 | CAR | H15 | 3.6° | 90.0° |
| C6 | C5 | CAR | H16 | 116.5° | 150.0° |
| C6 | C5 | CAR | H17 | 123.6° | 30.0° |
| O2 | C2 | N1 | C6 | 178.4° | 180.0° |
| O2 | C2 | N1 | CAJ | 0.5° | 0.3° |
| O2 | C2 | N3 | H18 | 2.4° | 0.3° |
| C2 | N1 | C6 | CAJ | 178.8° | 179.7° |
| C2 | N1 | CAJ | CAI | 161.0° | 74.6° |
| C2 | N1 | CAJ | OAF | 83.3° | 167.2° |
| C2 | N1 | CAJ | H13 | 45.7° | 46.3° |
| C2 | N1 | C6 | H14 | 179.0° | 179.8° |
| N1 | C2 | N3 | H18 | 178.1° | 179.8° |
| C6 | N1 | CAJ | CAI | 17.8° | 105.1° |
| C6 | N1 | CAJ | OAF | 97.9° | 13.0° |
| C6 | N1 | CAJ | H13 | 133.1° | 134.0° |
| N1 | CAJ | CAI | OAF | 119.8° | 119.5° |
| N1 | CAJ | CAI | H13 | 116.2° | 121.0° |
| N1 | CAJ | OAF | H13 | 128.3° | 121.0° |
| N1 | CAJ | CAI | CAG | 129.2° | 140.3° |
| N1 | CAJ | OAF | CAE | 137.8° | 116.1° |
| N1 | CAJ | CAI | H11 | 111.6° | 22.2° |
| N1 | CAJ | CAI | H12 | 9.9° | 101.5° |
| CAJ | N1 | C6 | H14 | 2.2° | 0.1° |
| CAI | CAJ | OAF | H13 | 122.6° | 119.5° |
| CAJ | CAI | CAG | H11 | 119.3° | 118.1° |
| CAJ | CAI | CAG | H12 | 119.3° | 118.1° |
| CAI | CAJ | OAF | CAE | 28.8° | 3.4° |
| CAJ | CAI | CAG | OAH | 107.4° | 155.2° |
| CAJ | CAI | CAG | CAE | 12.0° | 35.1° |
| CAJ | CAI | CAG | H10 | 132.2° | 81.7° |
| CAJ | CAI | H11 | H12 | 122.1° | 123.8° |
| OAF | CAJ | CAI | CAG | 9.3° | 20.8° |
| CAJ | OAF | CAE | CAG | 36.6° | 26.4° |
| CAJ | OAF | CAE | CAC | 159.5° | 90.1° |
| CAJ | OAF | CAE | H9 | 80.5° | 147.7° |
| OAF | CAJ | CAI | H11 | 128.6° | 97.3° |
| OAF | CAJ | CAI | H12 | 109.9° | 138.9° |
| CAI | CAG | CAE | OAF | 29.6° | 38.3° |
| CAI | CAG | OAH | CAE | 107.5° | 113.4° |
| CAI | CAG | OAH | H10 | 120.1° | 123.6° |
| CAI | CAG | OAH | CAB | 148.5° | 63.5° |
| CAI | CAG | CAE | H10 | 120.9° | 117.4° |
| CAI | CAG | CAE | CAC | 151.1° | 76.2° |
| CAI | CAG | CAE | H9 | 88.7° | 159.1° |
| CAG | CAI | H11 | H12 | 122.0° | 123.8° |
| CAG | CAI | CAJ | H13 | 114.7° | 98.7° |
| OAF | CAE | CAG | OAH | 76.5° | 157.9° |
| OAF | CAE | CAG | CAC | 121.5° | 114.5° |
| OAF | CAE | CAG | H9 | 118.3° | 120.8° |
| OAF | CAE | CAC | H9 | 120.9° | 122.2° |
| OAF | CAE | CAC | OAD | 69.9° | 160.9° |
| OAF | CAE | CAC | H7 | 49.3° | 78.8° |
| OAF | CAE | CAC | H8 | 170.9° | 40.7° |
| OAF | CAE | CAG | H10 | 150.5° | 79.1° |
| CAE | OAF | CAJ | H13 | 93.9° | 122.9° |
| OAH | CAG | CAE | H10 | 133.0° | 123.0° |
| OAH | CAG | CAE | CAC | 45.0° | 43.4° |
| CAG | OAH | CAB | CAU | 170.7° | 61.8° |
| CAG | OAH | CAB | OAD | 47.3° | 57.9° |
| CAG | OAH | CAB | PAA | 73.0° | 177.6° |
| OAH | CAG | CAE | H9 | 165.2° | 81.3° |
| OAH | CAG | CAI | H11 | 133.3° | 37.2° |
| OAH | CAG | CAI | H12 | 11.9° | 86.6° |
| CAB | OAH | CAG | CAE | 41.0° | 50.0° |
| OAH | CAB | CAU | CAZ | 17.7° | 130.1° |
| OAH | CAB | CAU | OAD | 128.0° | 118.7° |
| OAH | CAB | CAU | PAA | 117.6° | 120.7° |
| OAH | CAB | CAU | CAV | 162.3° | 50.4° |
| OAH | CAB | OAD | PAA | 120.5° | 119.7° |
| OAH | CAB | OAD | CAC | 61.2° | 62.8° |
| OAH | CAB | PAA | OBA | 73.9° | 174.4° |
| OAH | CAB | PAA | OBC | 41.2° | 65.6° |
| OAH | CAB | PAA | OBB | 175.6° | 54.4° |
| CAB | OAH | CAG | H10 | 91.4° | 173.0° |
| CAG | CAE | CAC | H9 | 120.0° | 125.2° |
| CAG | CAE | CAC | OAD | 49.2° | 48.3° |
| CAG | CAE | CAC | H7 | 168.4° | 168.6° |
| CAG | CAE | CAC | H8 | 70.0° | 71.9° |
| CAE | CAG | CAI | H11 | 107.3° | 83.0° |
| CAE | CAG | CAI | H12 | 131.3° | 153.3° |
| CAZ | CAY | CAX | H3 | 180.0° | 179.8° |
| CAY | CAZ | CAU | H4 | 180.0° | 179.8° |
| CAZ | CAY | CAX | I1 | 179.9° | 179.9° |
| CAZ | CAY | CAX | CAW | 2.8° | 0.0° |
| CAY | CAZ | CAU | CAB | 176.9° | 180.0° |
| CAY | CAZ | CAU | CAV | 3.0° | 0.4° |
| CAX | CAY | CAZ | CAU | 3.1° | 0.2° |
| CAY | CAX | I1 | CAW | 177.3° | 179.9° |
| CAY | CAX | CAW | CAV | 2.1° | 0.1° |
| CAY | CAX | CAW | H2 | 177.9° | 180.0° |
| CAX | CAY | CAZ | H4 | 176.9° | 180.0° |
| CAZ | CAU | CAB | CAV | 179.9° | 179.5° |
| CAZ | CAU | CAB | OAD | 145.8° | 11.4° |
| CAZ | CAU | CAB | PAA | 99.8° | 109.3° |
| CAZ | CAU | CAV | CAW | 2.3° | 0.5° |
| CAZ | CAU | CAV | H1 | 177.7° | 179.8° |
| CAU | CAZ | CAY | H3 | 176.9° | 180.0° |
| CAE | CAC | OAD | CAB | 58.5° | 60.2° |
| CAE | CAC | OAD | H7 | 119.2° | 120.3° |
| CAE | CAC | OAD | H8 | 119.2° | 120.1° |
| CAE | CAC | H7 | H8 | 122.3° | 119.5° |
| CAC | CAE | CAG | H10 | 88.0° | 166.4° |
| I1 | CAX | CAW | CAV | 179.3° | 180.0° |
| I1 | CAX | CAW | H2 | 0.7° | 0.1° |
| I1 | CAX | CAY | H3 | 0.1° | 0.3° |
| CAX | CAW | CAV | CAU | 1.8° | 0.3° |
| CAX | CAW | CAV | H2 | 180.0° | 179.9° |
| CAX | CAW | CAV | H1 | 178.2° | 180.0° |
| CAW | CAX | CAY | H3 | 177.2° | 179.8° |
| CAU | CAB | OAD | PAA | 113.4° | 120.6° |
| CAU | CAB | OAD | CAC | 172.7° | 56.8° |
| CAB | CAU | CAV | CAW | 177.6° | 180.0° |
| CAU | CAB | PAA | OBA | 46.6° | 65.0° |
| CAU | CAB | PAA | OBC | 161.6° | 55.0° |
| CAU | CAB | PAA | OBB | 64.0° | 175.0° |
| CAB | CAU | CAV | H1 | 2.4° | 0.3° |
| CAB | CAU | CAZ | H4 | 3.0° | 0.2° |
| CAV | CAU | CAB | OAD | 34.3° | 169.1° |
| CAV | CAU | CAB | PAA | 80.1° | 70.3° |
| CAU | CAV | CAW | H1 | 180.0° | 179.7° |
| CAU | CAV | CAW | H2 | 178.2° | 179.8° |
| CAV | CAU | CAZ | H4 | 177.1° | 179.7° |
| OAD | CAB | PAA | OBA | 160.9° | 55.7° |
| OAD | CAB | PAA | OBC | 84.1° | 175.7° |
| OAD | CAB | PAA | OBB | 50.3° | 64.4° |
| CAB | OAD | CAC | H7 | 177.7° | 179.6° |
| CAB | OAD | CAC | H8 | 60.7° | 59.9° |
| PAA | CAB | OAD | CAC | 59.3° | 177.4° |
| CAB | PAA | OBA | OBC | 121.0° | 120.0° |
| CAB | PAA | OBA | OBB | 108.1° | 120.0° |
| CAB | PAA | OBC | OBB | 122.9° | 120.0° |
| CAB | PAA | OBC | H5 | 118.2° | 180.0° |
| CAB | PAA | OBB | H6 | 113.6° | 60.0° |
| OAD | CAC | H7 | H8 | 122.3° | 119.7° |
| OAD | CAC | CAE | H9 | 169.2° | 76.8° |
| OBA | PAA | OBC | OBB | 119.0° | 120.0° |
| OBA | PAA | OBC | H5 | 0.0° | 60.0° |
| OBA | PAA | OBB | H6 | 0.0° | 180.0° |
| OBC | PAA | OBB | H6 | 118.4° | 60.0° |
| OBB | PAA | OBC | H5 | 119.0° | 60.1° |
| H1 | CAV | CAW | H2 | 1.8° | 0.1° |
| H3 | CAY | CAZ | H4 | 3.1° | 0.2° |
| H7 | CAC | CAE | H9 | 71.6° | 43.4° |
| H8 | CAC | CAE | H9 | 50.0° | 163.0° |
| H9 | CAE | CAG | H10 | 32.2° | 41.7° |
| H10 | CAG | CAI | H11 | 12.9° | 160.2° |
| H10 | CAG | CAI | H12 | 108.5° | 36.5° |
| H11 | CAI | CAJ | H13 | 4.6° | 143.1° |
| H12 | CAI | CAJ | H13 | 126.0° | 19.4° |
| H15 | CAR | H16 | H17 | 120.0° | 120.0° |
