JD1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAL | PAI | doub | 1.48Å | 1.51Å | |
| OAK | PAI | sing | 1.61Å | 1.47Å | |
| PAI | OAJ | sing | 1.61Å | 1.55Å | |
| PAI | CAH | sing | 1.82Å | 1.82Å | |
| NAB | CAC | doub | 1.32Å | 1.36Å | Aromatic |
| NAB | CAA | sing | 1.32Å | 1.37Å | Aromatic |
| CAC | CAD | sing | 1.39Å | 1.39Å | Aromatic |
| CAA | CAF | doub | 1.39Å | 1.38Å | Aromatic |
| CAH | NAG | sing | 1.46Å | 1.48Å | |
| CAH | PAM | sing | 1.82Å | 1.86Å | |
| OAP | PAM | doub | 1.48Å | 1.48Å | |
| CAD | NAG | sing | 1.40Å | 1.34Å | |
| CAD | CAE | doub | 1.39Å | 1.39Å | Aromatic |
| CAR | CAS | doub | 1.38Å | 1.40Å | Aromatic |
| CAR | CAQ | sing | 1.39Å | 1.40Å | Aromatic |
| CAF | CAE | sing | 1.40Å | 1.40Å | Aromatic |
| CAF | CAQ | sing | 1.48Å | 1.42Å | |
| CAS | CAT | sing | 1.39Å | 1.38Å | Aromatic |
| PAM | OAN | sing | 1.61Å | 1.49Å | |
| PAM | OAO | sing | 1.61Å | 1.48Å | |
| CAQ | CAV | doub | 1.39Å | 1.42Å | Aromatic |
| CAT | OAW | sing | 1.36Å | 1.37Å | |
| CAT | CAU | doub | 1.39Å | 1.42Å | Aromatic |
| CAV | CAU | sing | 1.38Å | 1.41Å | Aromatic |
| OAW | CAX | sing | 1.43Å | 1.42Å | |
| CAY | CAX | sing | 1.53Å | 1.47Å | |
| CAX | CAZ | sing | 1.53Å | 1.52Å | |
| OAJ | H1 | sing | 0.97Å | 0.95Å | |
| OAK | H2 | sing | 0.97Å | 0.95Å | |
| CAH | H3 | sing | 1.09Å | 1.10Å | |
| OAN | H4 | sing | 0.97Å | 0.95Å | |
| OAO | H5 | sing | 0.97Å | 0.95Å | |
| NAG | H6 | sing | 0.97Å | 1.00Å | |
| CAE | H7 | sing | 1.08Å | 1.08Å | |
| CAC | H8 | sing | 1.08Å | 1.08Å | |
| CAA | H9 | sing | 1.08Å | 1.08Å | |
| CAV | H10 | sing | 1.08Å | 1.08Å | |
| CAU | H11 | sing | 1.08Å | 1.08Å | |
| CAR | H12 | sing | 1.08Å | 1.08Å | |
| CAS | H13 | sing | 1.08Å | 1.08Å | |
| CAX | H14 | sing | 1.09Å | 1.10Å | |
| CAZ | H15 | sing | 1.09Å | 1.10Å | |
| CAZ | H16 | sing | 1.09Å | 1.10Å | |
| CAZ | H17 | sing | 1.09Å | 1.10Å | |
| CAY | H18 | sing | 1.09Å | 1.10Å | |
| CAY | H19 | sing | 1.09Å | 1.10Å | |
| CAY | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAL | PAI | OAK | 118.7° | 109.5° |
| OAL | PAI | OAJ | 102.2° | 109.5° |
| OAL | PAI | CAH | 109.3° | 109.5° |
| OAK | PAI | OAJ | 107.9° | 109.5° |
| OAK | PAI | CAH | 108.8° | 109.5° |
| PAI | OAK | H2 | 109.5° | 114.1° |
| OAJ | PAI | CAH | 109.6° | 109.4° |
| PAI | OAJ | H1 | 109.5° | 114.0° |
| PAI | CAH | NAG | 109.4° | 109.5° |
| PAI | CAH | PAM | 114.4° | 109.5° |
| PAI | CAH | H3 | 107.6° | 109.4° |
| CAC | NAB | CAA | 121.4° | 121.9° |
| NAB | CAC | CAD | 120.0° | 120.9° |
| NAB | CAC | H8 | 120.0° | 119.6° |
| NAB | CAA | CAF | 121.7° | 120.8° |
| NAB | CAA | H9 | 119.1° | 119.6° |
| CAC | CAD | NAG | 122.4° | 120.4° |
| CAC | CAD | CAE | 117.7° | 119.1° |
| CAD | CAC | H8 | 120.0° | 119.6° |
| CAA | CAF | CAE | 116.1° | 119.0° |
| CAA | CAF | CAQ | 121.4° | 120.5° |
| CAF | CAA | H9 | 119.1° | 119.6° |
| NAG | CAH | PAM | 106.4° | 109.5° |
| CAH | NAG | CAD | 122.7° | 120.0° |
| NAG | CAH | H3 | 111.8° | 109.5° |
| CAH | NAG | H6 | 106.1° | 120.0° |
| CAH | PAM | OAP | 108.8° | 109.4° |
| CAH | PAM | OAN | 104.7° | 109.5° |
| CAH | PAM | OAO | 106.6° | 109.5° |
| PAM | CAH | H3 | 107.2° | 109.5° |
| OAP | PAM | OAN | 109.7° | 109.5° |
| OAP | PAM | OAO | 116.7° | 109.5° |
| NAG | CAD | CAE | 119.8° | 120.4° |
| CAD | NAG | H6 | 106.0° | 120.0° |
| CAD | CAE | CAF | 123.0° | 118.3° |
| CAD | CAE | H7 | 118.5° | 120.9° |
| CAS | CAR | CAQ | 123.6° | 119.9° |
| CAR | CAS | CAT | 120.9° | 120.1° |
| CAS | CAR | H12 | 118.2° | 120.0° |
| CAR | CAS | H13 | 119.5° | 120.0° |
| CAR | CAQ | CAF | 121.5° | 120.0° |
| CAR | CAQ | CAV | 115.8° | 119.9° |
| CAQ | CAR | H12 | 118.2° | 120.1° |
| CAE | CAF | CAQ | 122.5° | 120.5° |
| CAF | CAE | H7 | 118.5° | 120.9° |
| CAF | CAQ | CAV | 122.7° | 120.1° |
| CAS | CAT | OAW | 116.6° | 119.9° |
| CAS | CAT | CAU | 116.9° | 120.1° |
| CAT | CAS | H13 | 119.5° | 119.9° |
| OAN | PAM | OAO | 109.6° | 109.5° |
| PAM | OAN | H4 | 109.5° | 114.0° |
| PAM | OAO | H5 | 109.5° | 114.0° |
| CAQ | CAV | CAU | 120.8° | 119.9° |
| CAQ | CAV | H10 | 119.6° | 120.0° |
| OAW | CAT | CAU | 126.4° | 120.0° |
| CAT | OAW | CAX | 120.1° | 117.0° |
| CAT | CAU | CAV | 121.8° | 120.1° |
| CAT | CAU | H11 | 119.1° | 119.9° |
| CAU | CAV | H10 | 119.6° | 120.1° |
| CAV | CAU | H11 | 119.1° | 119.9° |
| OAW | CAX | CAY | 106.2° | 109.5° |
| OAW | CAX | CAZ | 109.1° | 109.4° |
| OAW | CAX | H14 | 112.1° | 109.4° |
| CAY | CAX | CAZ | 107.2° | 109.5° |
| CAY | CAX | H14 | 111.4° | 109.5° |
| CAX | CAY | H18 | 109.5° | 109.5° |
| CAX | CAY | H19 | 109.5° | 109.4° |
| CAX | CAY | H20 | 109.5° | 109.5° |
| CAZ | CAX | H14 | 110.6° | 109.5° |
| CAX | CAZ | H15 | 109.5° | 109.4° |
| CAX | CAZ | H16 | 109.5° | 109.4° |
| CAX | CAZ | H17 | 109.5° | 109.5° |
| H15 | CAZ | H16 | 109.5° | 109.5° |
| H15 | CAZ | H17 | 109.4° | 109.5° |
| H16 | CAZ | H17 | 109.5° | 109.5° |
| H18 | CAY | H19 | 109.4° | 109.5° |
| H18 | CAY | H20 | 109.5° | 109.5° |
| H19 | CAY | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAL | PAI | OAK | OAJ | 115.4° | 120.0° |
| OAL | PAI | OAK | CAH | 125.8° | 120.0° |
| OAL | PAI | OAJ | CAH | 115.9° | 120.0° |
| OAL | PAI | CAH | NAG | 59.1° | 180.0° |
| OAL | PAI | CAH | PAM | 178.4° | 60.0° |
| OAL | PAI | OAJ | H1 | 0.0° | 60.0° |
| OAL | PAI | OAK | H2 | 0.0° | 180.0° |
| OAL | PAI | CAH | H3 | 62.6° | 60.0° |
| OAK | PAI | OAJ | CAH | 118.3° | 120.0° |
| OAK | PAI | CAH | NAG | 169.8° | 59.9° |
| OAK | PAI | CAH | PAM | 50.5° | 180.0° |
| OAK | PAI | OAJ | H1 | 125.8° | 60.0° |
| OAK | PAI | CAH | H3 | 68.5° | 60.0° |
| OAJ | PAI | CAH | NAG | 52.1° | 60.1° |
| OAJ | PAI | CAH | PAM | 67.2° | 60.0° |
| OAJ | PAI | OAK | H2 | 115.4° | 60.0° |
| OAJ | PAI | CAH | H3 | 173.8° | 180.0° |
| PAI | CAH | NAG | PAM | 124.1° | 120.0° |
| PAI | CAH | NAG | H3 | 119.1° | 119.9° |
| PAI | CAH | PAM | H3 | 119.2° | 119.9° |
| PAI | CAH | PAM | OAP | 57.4° | 60.0° |
| PAI | CAH | NAG | CAD | 70.6° | 75.0° |
| PAI | CAH | PAM | OAN | 59.8° | 59.9° |
| PAI | CAH | PAM | OAO | 175.9° | 180.0° |
| CAH | PAI | OAJ | H1 | 115.9° | 180.0° |
| CAH | PAI | OAK | H2 | 125.8° | 60.0° |
| PAI | CAH | NAG | H6 | 51.2° | 105.1° |
| NAB | CAC | CAD | H8 | 180.0° | 179.9° |
| CAC | NAB | CAA | CAF | 0.9° | 0.4° |
| NAB | CAC | CAD | NAG | 177.0° | 179.9° |
| NAB | CAC | CAD | CAE | 0.1° | 0.2° |
| CAC | NAB | CAA | H9 | 179.1° | 180.0° |
| CAA | NAB | CAC | CAD | 0.4° | 0.1° |
| NAB | CAA | CAF | H9 | 180.0° | 179.6° |
| NAB | CAA | CAF | CAE | 0.9° | 0.3° |
| NAB | CAA | CAF | CAQ | 179.2° | 180.0° |
| CAA | NAB | CAC | H8 | 179.7° | 180.0° |
| CAC | CAD | NAG | CAH | 25.9° | 0.3° |
| CAC | CAD | NAG | CAE | 177.0° | 179.7° |
| CAC | CAD | CAE | CAF | 0.0° | 0.3° |
| CAC | CAD | NAG | H6 | 147.7° | 179.8° |
| CAC | CAD | CAE | H7 | 180.0° | 179.8° |
| CAA | CAF | CAE | CAD | 0.5° | 0.0° |
| CAA | CAF | CAQ | CAR | 22.4° | 179.7° |
| CAA | CAF | CAE | CAQ | 178.3° | 179.7° |
| CAA | CAF | CAQ | CAV | 157.8° | 0.0° |
| CAA | CAF | CAE | H7 | 179.5° | 180.0° |
| NAG | CAH | PAM | H3 | 119.8° | 120.0° |
| NAG | CAH | PAM | OAP | 178.4° | 60.0° |
| CAH | NAG | CAD | H6 | 121.8° | 179.9° |
| CAH | NAG | CAD | CAE | 151.0° | 180.0° |
| NAG | CAH | PAM | OAN | 61.2° | 180.0° |
| NAG | CAH | PAM | OAO | 55.0° | 60.0° |
| CAH | PAM | OAP | OAN | 114.0° | 120.0° |
| CAH | PAM | OAP | OAO | 120.6° | 120.0° |
| PAM | CAH | NAG | CAD | 165.3° | 164.9° |
| CAH | PAM | OAN | OAO | 114.1° | 120.0° |
| CAH | PAM | OAN | H4 | 116.6° | 180.0° |
| CAH | PAM | OAO | H5 | 121.8° | 60.0° |
| PAM | CAH | NAG | H6 | 73.0° | 14.9° |
| OAP | PAM | OAN | OAO | 129.3° | 120.0° |
| OAP | PAM | CAH | H3 | 61.8° | 180.0° |
| OAP | PAM | OAN | H4 | 0.0° | 60.0° |
| OAP | PAM | OAO | H5 | 0.0° | 180.0° |
| NAG | CAD | CAE | CAF | 177.1° | 180.0° |
| CAD | NAG | CAH | H3 | 48.5° | 44.9° |
| NAG | CAD | CAE | H7 | 2.9° | 0.0° |
| NAG | CAD | CAC | H8 | 3.1° | 0.0° |
| CAD | CAE | CAF | H7 | 180.0° | 180.0° |
| CAD | CAE | CAF | CAQ | 178.8° | 179.7° |
| CAE | CAD | NAG | H6 | 29.2° | 0.1° |
| CAE | CAD | CAC | H8 | 179.9° | 179.7° |
| CAS | CAR | CAQ | H12 | 180.0° | 179.9° |
| CAS | CAR | CAQ | CAF | 180.0° | 180.0° |
| CAR | CAS | CAT | H13 | 180.0° | 179.9° |
| CAS | CAR | CAQ | CAV | 0.2° | 0.2° |
| CAR | CAS | CAT | OAW | 177.5° | 180.0° |
| CAR | CAS | CAT | CAU | 0.2° | 0.3° |
| CAR | CAQ | CAF | CAE | 155.9° | 0.0° |
| CAR | CAQ | CAF | CAV | 179.9° | 179.8° |
| CAQ | CAR | CAS | CAT | 1.2° | 0.1° |
| CAR | CAQ | CAV | CAU | 2.5° | 0.2° |
| CAR | CAQ | CAV | H10 | 177.5° | 179.8° |
| CAQ | CAR | CAS | H13 | 178.8° | 180.0° |
| CAE | CAF | CAQ | CAV | 24.0° | 179.8° |
| CAE | CAF | CAA | H9 | 179.1° | 179.9° |
| CAF | CAQ | CAV | CAU | 177.6° | 180.0° |
| CAQ | CAF | CAE | H7 | 1.2° | 0.3° |
| CAQ | CAF | CAA | H9 | 0.8° | 0.3° |
| CAF | CAQ | CAV | H10 | 2.4° | 0.0° |
| CAF | CAQ | CAR | H12 | 0.0° | 0.0° |
| CAS | CAT | OAW | CAU | 177.4° | 179.7° |
| CAS | CAT | CAU | CAV | 2.1° | 0.3° |
| CAS | CAT | OAW | CAX | 169.9° | 174.6° |
| CAS | CAT | CAU | H11 | 177.8° | 179.7° |
| CAT | CAS | CAR | H12 | 178.8° | 180.0° |
| OAN | PAM | CAH | H3 | 179.0° | 60.0° |
| OAN | PAM | OAO | H5 | 125.4° | 60.0° |
| OAO | PAM | CAH | H3 | 64.9° | 60.1° |
| OAO | PAM | OAN | H4 | 129.3° | 60.0° |
| CAQ | CAV | CAU | CAT | 3.6° | 0.0° |
| CAQ | CAV | CAU | H10 | 180.0° | 180.0° |
| CAQ | CAV | CAU | H11 | 176.4° | 180.0° |
| CAV | CAQ | CAR | H12 | 179.9° | 179.7° |
| OAW | CAT | CAU | CAV | 179.6° | 180.0° |
| CAT | OAW | CAX | CAY | 70.8° | 84.8° |
| CAT | OAW | CAX | CAZ | 174.0° | 155.2° |
| OAW | CAT | CAU | H11 | 0.4° | 0.0° |
| OAW | CAT | CAS | H13 | 2.6° | 0.1° |
| CAT | OAW | CAX | H14 | 51.1° | 35.2° |
| CAT | CAU | CAV | H11 | 180.0° | 180.0° |
| CAU | CAT | OAW | CAX | 12.6° | 5.1° |
| CAT | CAU | CAV | H10 | 176.4° | 180.0° |
| CAU | CAT | CAS | H13 | 179.8° | 179.8° |
| OAW | CAX | CAY | CAZ | 116.5° | 120.0° |
| OAW | CAX | CAY | H14 | 122.3° | 120.0° |
| OAW | CAX | CAZ | H14 | 123.8° | 119.9° |
| OAW | CAX | CAZ | H15 | 180.0° | 60.0° |
| OAW | CAX | CAZ | H16 | 60.0° | 180.0° |
| OAW | CAX | CAZ | H17 | 60.0° | 60.0° |
| OAW | CAX | CAY | H18 | 180.0° | 60.0° |
| OAW | CAX | CAY | H19 | 60.0° | 180.0° |
| OAW | CAX | CAY | H20 | 60.0° | 60.0° |
| CAY | CAX | CAZ | H14 | 121.6° | 120.0° |
| CAY | CAX | CAZ | H15 | 65.4° | 60.0° |
| CAY | CAX | CAZ | H16 | 174.6° | 60.0° |
| CAY | CAX | CAZ | H17 | 54.6° | 180.0° |
| CAX | CAY | H18 | H19 | 120.0° | 119.9° |
| CAX | CAY | H18 | H20 | 120.0° | 120.0° |
| CAX | CAY | H19 | H20 | 120.0° | 120.0° |
| CAX | CAZ | H15 | H16 | 120.0° | 119.9° |
| CAX | CAZ | H15 | H17 | 120.0° | 120.0° |
| CAX | CAZ | H16 | H17 | 120.0° | 120.0° |
| CAZ | CAX | CAY | H18 | 63.5° | 180.0° |
| CAZ | CAX | CAY | H19 | 56.5° | 60.0° |
| CAZ | CAX | CAY | H20 | 176.5° | 60.0° |
| H3 | CAH | NAG | H6 | 170.3° | 135.0° |
| H10 | CAV | CAU | H11 | 3.6° | 0.0° |
| H12 | CAR | CAS | H13 | 1.3° | 0.1° |
| H14 | CAX | CAZ | H15 | 56.2° | 180.0° |
| H14 | CAX | CAZ | H16 | 63.8° | 60.1° |
| H14 | CAX | CAZ | H17 | 176.2° | 60.0° |
| H14 | CAX | CAY | H18 | 57.7° | 60.0° |
| H14 | CAX | CAY | H19 | 177.6° | 60.0° |
| H14 | CAX | CAY | H20 | 62.3° | 179.9° |
| H15 | CAZ | H16 | H17 | 120.0° | 120.0° |
| H18 | CAY | H19 | H20 | 120.0° | 120.0° |
