2E2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OCA | CCA | doub | 1.21Å | 1.28Å | |
| OCB | CCA | sing | 1.35Å | 1.27Å | |
| O4 | C4 | doub | 1.22Å | 1.21Å | |
| CCA | CAX | sing | 1.48Å | 1.44Å | |
| C4 | N3 | sing | 1.35Å | 1.38Å | |
| C4 | C5 | sing | 1.42Å | 1.40Å | |
| CAR | C5 | sing | 1.51Å | 1.40Å | |
| CAX | CAW | doub | 1.40Å | 1.39Å | Aromatic |
| CAX | CAY | sing | 1.40Å | 1.39Å | Aromatic |
| N3 | C2 | sing | 1.35Å | 1.36Å | |
| C5 | C6 | doub | 1.35Å | 1.40Å | |
| CAW | CAV | sing | 1.38Å | 1.41Å | Aromatic |
| CAY | CAZ | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | O2 | doub | 1.22Å | 1.23Å | |
| C2 | N1 | sing | 1.35Å | 1.37Å | |
| C6 | N1 | sing | 1.37Å | 1.40Å | |
| CAV | CAU | doub | 1.38Å | 1.41Å | Aromatic |
| CAZ | CAU | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | CAJ | sing | 1.46Å | 1.48Å | |
| CAU | CAB | sing | 1.51Å | 1.44Å | |
| CAJ | CAI | sing | 1.55Å | 1.53Å | |
| CAJ | OAF | sing | 1.43Å | 1.40Å | |
| OAH | CAB | sing | 1.43Å | 1.41Å | |
| OAH | CAG | sing | 1.41Å | 1.41Å | |
| CAB | OAD | sing | 1.43Å | 1.51Å | |
| CAB | PAA | sing | 1.82Å | 1.76Å | |
| OAD | CAC | sing | 1.43Å | 1.40Å | |
| CAI | CAG | sing | 1.54Å | 1.59Å | |
| OAF | CAE | sing | 1.44Å | 1.42Å | |
| OBA | PAA | doub | 1.48Å | 1.44Å | |
| CAG | CAE | sing | 1.54Å | 1.54Å | |
| CAC | CAE | sing | 1.53Å | 1.54Å | |
| PAA | OBB | sing | 1.61Å | 1.54Å | |
| PAA | OBC | sing | 1.61Å | 1.52Å | |
| 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 | |
| OBB | H13 | sing | 0.97Å | 0.95Å | |
| OBC | H14 | sing | 0.97Å | 0.95Å | |
| CAV | H15 | sing | 1.08Å | 1.08Å | |
| CAW | H16 | sing | 1.08Å | 1.08Å | |
| OCB | H17 | sing | 0.97Å | 0.95Å | |
| CAY | H18 | sing | 1.08Å | 1.08Å | |
| CAZ | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OCA | CCA | OCB | 116.8° | 120.0° |
| OCA | CCA | CAX | 120.0° | 120.0° |
| OCB | CCA | CAX | 123.2° | 120.0° |
| CCA | OCB | H17 | 109.5° | 117.0° |
| O4 | C4 | N3 | 114.0° | 120.3° |
| O4 | C4 | C5 | 125.4° | 120.3° |
| CCA | CAX | CAW | 120.4° | 120.1° |
| CCA | CAX | CAY | 123.0° | 120.1° |
| N3 | C4 | C5 | 120.5° | 119.4° |
| C4 | N3 | C2 | 121.9° | 120.3° |
| C4 | N3 | H1 | 119.1° | 119.8° |
| C4 | C5 | CAR | 124.5° | 120.5° |
| C4 | C5 | C6 | 117.0° | 119.1° |
| CAR | C5 | C6 | 118.5° | 120.5° |
| C5 | CAR | H2 | 109.5° | 109.5° |
| C5 | CAR | H3 | 109.5° | 109.5° |
| C5 | CAR | H4 | 109.5° | 109.4° |
| CAW | CAX | CAY | 116.6° | 119.7° |
| CAX | CAW | CAV | 122.9° | 119.8° |
| CAX | CAW | H16 | 118.6° | 120.1° |
| CAX | CAY | CAZ | 121.6° | 119.8° |
| CAX | CAY | H18 | 119.2° | 120.1° |
| N3 | C2 | O2 | 115.2° | 119.6° |
| N3 | C2 | N1 | 119.6° | 120.9° |
| C2 | N3 | H1 | 119.1° | 119.9° |
| C5 | C6 | N1 | 121.5° | 119.7° |
| C5 | C6 | H5 | 119.3° | 120.1° |
| CAW | CAV | CAU | 119.8° | 120.2° |
| CAW | CAV | H15 | 120.1° | 119.9° |
| CAV | CAW | H16 | 118.6° | 120.1° |
| CAY | CAZ | CAU | 121.7° | 120.2° |
| CAZ | CAY | H18 | 119.2° | 120.1° |
| CAY | CAZ | H19 | 119.1° | 119.9° |
| O2 | C2 | N1 | 125.2° | 119.5° |
| C2 | N1 | C6 | 119.5° | 120.6° |
| C2 | N1 | CAJ | 120.8° | 119.7° |
| C6 | N1 | CAJ | 119.6° | 119.7° |
| N1 | C6 | H5 | 119.3° | 120.2° |
| CAV | CAU | CAZ | 117.4° | 120.3° |
| CAV | CAU | CAB | 122.1° | 119.8° |
| CAU | CAV | H15 | 120.0° | 120.0° |
| CAZ | CAU | CAB | 120.4° | 119.9° |
| CAU | CAZ | H19 | 119.2° | 119.9° |
| N1 | CAJ | CAI | 109.3° | 109.8° |
| N1 | CAJ | OAF | 106.6° | 109.9° |
| N1 | CAJ | H6 | 112.3° | 109.9° |
| CAU | CAB | OAH | 105.4° | 109.7° |
| CAU | CAB | OAD | 101.1° | 109.7° |
| CAU | CAB | PAA | 113.9° | 109.7° |
| CAI | CAJ | OAF | 103.1° | 107.5° |
| CAJ | CAI | CAG | 106.6° | 101.8° |
| CAI | CAJ | H6 | 111.5° | 109.8° |
| CAJ | CAI | H7 | 110.2° | 110.9° |
| CAJ | CAI | H8 | 110.2° | 111.0° |
| CAJ | OAF | CAE | 116.3° | 109.7° |
| OAF | CAJ | H6 | 113.5° | 109.9° |
| CAB | OAH | CAG | 120.9° | 115.9° |
| OAH | CAB | OAD | 103.6° | 108.2° |
| OAH | CAB | PAA | 116.3° | 109.7° |
| OAH | CAG | CAI | 109.5° | 111.7° |
| OAH | CAG | CAE | 113.6° | 112.5° |
| OAH | CAG | H9 | 111.9° | 110.7° |
| OAD | CAB | PAA | 114.8° | 109.7° |
| CAB | OAD | CAC | 116.1° | 112.7° |
| CAB | PAA | OBA | 103.0° | 109.5° |
| CAB | PAA | OBB | 102.0° | 109.5° |
| CAB | PAA | OBC | 112.9° | 109.5° |
| OAD | CAC | CAE | 108.9° | 110.3° |
| OAD | CAC | H11 | 109.6° | 109.3° |
| OAD | CAC | H12 | 109.6° | 109.2° |
| CAI | CAG | CAE | 102.0° | 101.5° |
| CAG | CAI | H7 | 110.2° | 111.0° |
| CAG | CAI | H8 | 110.2° | 111.0° |
| CAI | CAG | H9 | 109.3° | 110.1° |
| OAF | CAE | CAG | 102.4° | 104.1° |
| OAF | CAE | CAC | 105.7° | 107.1° |
| OAF | CAE | H10 | 111.9° | 111.5° |
| OBA | PAA | OBB | 112.7° | 109.4° |
| OBA | PAA | OBC | 110.4° | 109.5° |
| CAG | CAE | CAC | 116.2° | 110.0° |
| CAE | CAG | H9 | 110.0° | 110.0° |
| CAG | CAE | H10 | 110.2° | 111.5° |
| CAC | CAE | H10 | 110.2° | 112.2° |
| CAE | CAC | H11 | 109.6° | 109.3° |
| CAE | CAC | H12 | 109.6° | 109.3° |
| OBB | PAA | OBC | 115.0° | 109.5° |
| PAA | OBB | H13 | 109.5° | 114.0° |
| PAA | OBC | H14 | 109.5° | 114.0° |
| H2 | CAR | H3 | 109.5° | 109.5° |
| H2 | CAR | H4 | 109.5° | 109.5° |
| H3 | CAR | H4 | 109.4° | 109.5° |
| H7 | CAI | H8 | 109.5° | 110.9° |
| H11 | CAC | H12 | 109.5° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OCA | CCA | OCB | CAX | 179.2° | 180.0° |
| OCA | CCA | CAX | CAW | 5.6° | 0.0° |
| OCA | CCA | CAX | CAY | 174.0° | 180.0° |
| OCA | CCA | OCB | H17 | 0.0° | 0.1° |
| OCB | CCA | CAX | CAW | 175.2° | 180.0° |
| OCB | CCA | CAX | CAY | 5.2° | 0.0° |
| O4 | C4 | N3 | C5 | 177.4° | 180.0° |
| O4 | C4 | C5 | CAR | 2.4° | 0.1° |
| O4 | C4 | N3 | C2 | 179.2° | 180.0° |
| O4 | C4 | C5 | C6 | 178.9° | 180.0° |
| O4 | C4 | N3 | H1 | 0.8° | 0.0° |
| CCA | CAX | CAW | CAY | 179.6° | 180.0° |
| CCA | CAX | CAW | CAV | 179.7° | 180.0° |
| CCA | CAX | CAY | CAZ | 179.0° | 179.7° |
| CCA | CAX | CAW | H16 | 0.2° | 0.0° |
| CAX | CCA | OCB | H17 | 179.2° | 180.0° |
| CCA | CAX | CAY | H18 | 1.0° | 0.0° |
| N3 | C4 | C5 | CAR | 179.5° | 180.0° |
| C4 | N3 | C2 | H1 | 180.0° | 180.0° |
| N3 | C4 | C5 | C6 | 1.8° | 0.1° |
| C4 | N3 | C2 | O2 | 179.9° | 180.0° |
| C4 | N3 | C2 | N1 | 0.5° | 0.2° |
| C4 | C5 | CAR | C6 | 178.7° | 179.9° |
| C5 | C4 | N3 | C2 | 1.8° | 0.1° |
| C4 | C5 | C6 | N1 | 0.6° | 0.2° |
| C5 | C4 | N3 | H1 | 178.2° | 180.0° |
| C4 | C5 | CAR | H2 | 180.0° | 0.1° |
| C4 | C5 | CAR | H3 | 60.0° | 119.9° |
| C4 | C5 | CAR | H4 | 60.0° | 120.1° |
| C4 | C5 | C6 | H5 | 179.4° | 180.0° |
| CAR | C5 | C6 | N1 | 179.4° | 179.7° |
| 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° |
| CAX | CAW | CAV | H16 | 180.0° | 180.0° |
| CAW | CAX | CAY | CAZ | 0.6° | 0.2° |
| CAX | CAW | CAV | CAU | 0.4° | 0.0° |
| CAX | CAW | CAV | H15 | 179.6° | 180.0° |
| CAW | CAX | CAY | H18 | 179.4° | 180.0° |
| CAY | CAX | CAW | CAV | 0.1° | 0.0° |
| CAX | CAY | CAZ | H18 | 180.0° | 179.8° |
| CAX | CAY | CAZ | CAU | 1.8° | 0.5° |
| CAY | CAX | CAW | H16 | 179.9° | 180.0° |
| CAX | CAY | CAZ | H19 | 178.2° | 180.0° |
| N3 | C2 | O2 | N1 | 179.5° | 179.9° |
| N3 | C2 | N1 | C6 | 0.7° | 0.4° |
| N3 | C2 | N1 | CAJ | 178.3° | 179.7° |
| C5 | C6 | N1 | C2 | 0.7° | 0.4° |
| C5 | C6 | N1 | H5 | 180.0° | 179.8° |
| C5 | C6 | N1 | CAJ | 178.3° | 179.7° |
| C6 | C5 | CAR | H2 | 1.3° | 180.0° |
| C6 | C5 | CAR | H3 | 121.3° | 59.9° |
| C6 | C5 | CAR | H4 | 118.7° | 60.0° |
| CAW | CAV | CAU | H15 | 180.0° | 179.9° |
| CAW | CAV | CAU | CAZ | 1.5° | 0.3° |
| CAW | CAV | CAU | CAB | 177.8° | 180.0° |
| CAY | CAZ | CAU | CAV | 2.3° | 0.5° |
| CAY | CAZ | CAU | H19 | 180.0° | 179.5° |
| CAY | CAZ | CAU | CAB | 178.6° | 179.7° |
| O2 | C2 | N1 | C6 | 178.8° | 179.7° |
| O2 | C2 | N1 | CAJ | 1.2° | 0.1° |
| O2 | C2 | N3 | H1 | 0.1° | 0.1° |
| C2 | N1 | C6 | CAJ | 177.6° | 179.9° |
| C2 | N1 | CAJ | CAI | 95.8° | 75.1° |
| C2 | N1 | CAJ | OAF | 153.4° | 166.9° |
| N1 | C2 | N3 | H1 | 179.5° | 179.8° |
| C2 | N1 | C6 | H5 | 179.4° | 179.8° |
| C2 | N1 | CAJ | H6 | 28.5° | 45.8° |
| C6 | N1 | CAJ | CAI | 81.8° | 104.8° |
| C6 | N1 | CAJ | OAF | 29.0° | 13.3° |
| C6 | N1 | CAJ | H6 | 153.9° | 134.3° |
| CAV | CAU | CAZ | CAB | 176.3° | 179.8° |
| CAV | CAU | CAB | OAH | 39.3° | 130.1° |
| CAV | CAU | CAB | OAD | 146.9° | 11.4° |
| CAV | CAU | CAB | PAA | 89.4° | 109.2° |
| CAU | CAV | CAW | H16 | 179.6° | 180.0° |
| CAV | CAU | CAZ | H19 | 177.7° | 179.9° |
| CAZ | CAU | CAB | OAH | 136.8° | 50.1° |
| CAZ | CAU | CAB | OAD | 29.2° | 168.8° |
| CAZ | CAU | CAB | PAA | 94.5° | 70.5° |
| CAZ | CAU | CAV | H15 | 178.5° | 179.7° |
| CAU | CAZ | CAY | H18 | 178.1° | 179.7° |
| N1 | CAJ | CAI | OAF | 113.1° | 119.5° |
| N1 | CAJ | CAI | H6 | 124.8° | 120.9° |
| N1 | CAJ | OAF | H6 | 124.1° | 121.0° |
| N1 | CAJ | CAI | CAG | 109.5° | 140.3° |
| N1 | CAJ | OAF | CAE | 132.7° | 116.1° |
| CAJ | N1 | C6 | H5 | 1.8° | 0.1° |
| N1 | CAJ | CAI | H7 | 130.9° | 101.5° |
| N1 | CAJ | CAI | H8 | 10.0° | 22.1° |
| CAU | CAB | OAH | OAD | 105.8° | 119.7° |
| CAU | CAB | OAH | PAA | 127.3° | 120.7° |
| CAU | CAB | OAH | CAG | 161.3° | 61.8° |
| CAU | CAB | OAD | PAA | 123.1° | 120.6° |
| CAU | CAB | OAD | CAC | 174.7° | 56.8° |
| CAU | CAB | PAA | OBA | 36.7° | 60.7° |
| CAU | CAB | PAA | OBB | 80.3° | 179.4° |
| CAU | CAB | PAA | OBC | 155.7° | 59.3° |
| CAB | CAU | CAV | H15 | 2.3° | 0.1° |
| CAB | CAU | CAZ | H19 | 1.4° | 0.2° |
| CAI | CAJ | OAF | H6 | 120.8° | 119.5° |
| CAJ | CAI | CAG | OAH | 100.2° | 155.3° |
| CAJ | CAI | CAG | H7 | 119.5° | 118.1° |
| CAJ | CAI | CAG | H8 | 119.5° | 118.1° |
| CAI | CAJ | OAF | CAE | 17.6° | 3.4° |
| CAJ | CAI | CAG | CAE | 20.4° | 35.1° |
| CAJ | CAI | H7 | H8 | 121.4° | 123.7° |
| CAJ | CAI | CAG | H9 | 136.8° | 81.3° |
| OAF | CAJ | CAI | CAG | 3.5° | 20.8° |
| CAJ | OAF | CAE | CAG | 31.2° | 26.5° |
| CAJ | OAF | CAE | CAC | 153.2° | 90.0° |
| OAF | CAJ | CAI | H7 | 116.0° | 138.9° |
| OAF | CAJ | CAI | H8 | 123.0° | 97.4° |
| CAJ | OAF | CAE | H10 | 86.8° | 146.8° |
| OAH | CAB | OAD | PAA | 127.9° | 119.7° |
| OAH | CAB | OAD | CAC | 65.7° | 62.9° |
| CAB | OAH | CAG | CAI | 153.1° | 63.4° |
| OAH | CAB | PAA | OBA | 86.2° | 60.0° |
| CAB | OAH | CAG | CAE | 39.8° | 50.0° |
| OAH | CAB | PAA | OBB | 156.8° | 60.0° |
| OAH | CAB | PAA | OBC | 32.8° | 180.0° |
| CAB | OAH | CAG | H9 | 85.5° | 173.5° |
| CAG | OAH | CAB | OAD | 55.5° | 57.9° |
| CAG | OAH | CAB | PAA | 71.5° | 177.5° |
| OAH | CAG | CAI | CAE | 120.6° | 120.1° |
| OAH | CAG | CAI | H9 | 122.9° | 123.4° |
| OAH | CAG | CAE | OAF | 88.7° | 157.9° |
| OAH | CAG | CAE | H9 | 126.3° | 123.9° |
| OAH | CAG | CAE | CAC | 25.9° | 43.4° |
| OAH | CAG | CAI | H7 | 140.2° | 86.7° |
| OAH | CAG | CAI | H8 | 19.3° | 37.1° |
| OAH | CAG | CAE | H10 | 152.1° | 81.7° |
| OAD | CAB | PAA | OBA | 152.7° | 178.7° |
| CAB | OAD | CAC | CAE | 56.7° | 60.2° |
| OAD | CAB | PAA | OBB | 35.7° | 58.7° |
| OAD | CAB | PAA | OBC | 88.3° | 61.3° |
| CAB | OAD | CAC | H11 | 63.2° | 60.1° |
| CAB | OAD | CAC | H12 | 176.6° | 179.7° |
| PAA | CAB | OAD | CAC | 62.2° | 177.5° |
| CAB | PAA | OBA | OBB | 109.1° | 120.0° |
| CAB | PAA | OBA | OBC | 120.7° | 120.0° |
| CAB | PAA | OBB | OBC | 122.5° | 120.1° |
| CAB | PAA | OBB | H13 | 109.7° | 180.0° |
| CAB | PAA | OBC | H14 | 114.6° | 60.0° |
| OAD | CAC | CAE | OAF | 78.0° | 160.9° |
| OAD | CAC | CAE | CAG | 34.7° | 48.4° |
| OAD | CAC | CAE | H11 | 119.9° | 120.3° |
| OAD | CAC | CAE | H12 | 119.9° | 120.1° |
| OAD | CAC | CAE | H10 | 160.8° | 76.4° |
| OAD | CAC | H11 | H12 | 120.3° | 119.5° |
| CAI | CAG | CAE | OAF | 29.0° | 38.3° |
| CAI | CAG | CAE | H9 | 116.0° | 116.5° |
| CAI | CAG | CAE | CAC | 143.7° | 76.1° |
| CAG | CAI | CAJ | H6 | 125.7° | 98.8° |
| CAG | CAI | H7 | H8 | 121.4° | 123.8° |
| CAI | CAG | CAE | H10 | 90.2° | 158.8° |
| OAF | CAE | CAG | CAC | 114.6° | 114.5° |
| OAF | CAE | CAG | H10 | 119.2° | 120.4° |
| OAF | CAE | CAC | H10 | 121.1° | 122.7° |
| CAE | OAF | CAJ | H6 | 103.2° | 122.9° |
| OAF | CAE | CAG | H9 | 145.0° | 78.2° |
| OAF | CAE | CAC | H11 | 162.1° | 40.6° |
| OAF | CAE | CAC | H12 | 41.9° | 79.0° |
| OBA | PAA | OBB | OBC | 127.8° | 120.0° |
| OBA | PAA | OBB | H13 | 0.0° | 60.0° |
| OBA | PAA | OBC | H14 | 0.0° | 180.0° |
| CAG | CAE | CAC | H10 | 126.1° | 124.7° |
| CAE | CAG | CAI | H7 | 99.2° | 153.2° |
| CAE | CAG | CAI | H8 | 139.9° | 83.0° |
| CAG | CAE | CAC | H11 | 85.2° | 71.9° |
| CAG | CAE | CAC | H12 | 154.6° | 168.5° |
| CAC | CAE | CAG | H9 | 100.4° | 167.4° |
| CAE | CAC | H11 | H12 | 120.2° | 119.7° |
| OBB | PAA | OBC | H14 | 129.0° | 60.0° |
| OBC | PAA | OBB | H13 | 127.8° | 60.0° |
| H2 | CAR | H3 | H4 | 120.0° | 120.0° |
| H6 | CAJ | CAI | H7 | 6.1° | 19.4° |
| H6 | CAJ | CAI | H8 | 114.8° | 143.0° |
| H7 | CAI | CAG | H9 | 17.3° | 36.7° |
| H8 | CAI | CAG | H9 | 103.7° | 160.5° |
| H9 | CAG | CAE | H10 | 25.8° | 42.2° |
| H10 | CAE | CAC | H11 | 40.9° | 163.4° |
| H10 | CAE | CAC | H12 | 79.2° | 43.7° |
| H15 | CAV | CAW | H16 | 0.3° | 0.1° |
| H18 | CAY | CAZ | H19 | 1.9° | 0.2° |
