J4S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| FAN | CAJ | sing | 1.35Å | 1.36Å | |
| FAO | CAI | sing | 1.35Å | 1.37Å | |
| CAJ | CAI | doub | 1.39Å | 1.38Å | Aromatic |
| CAJ | CAK | sing | 1.39Å | 1.38Å | Aromatic |
| FAM | CAK | sing | 1.35Å | 1.32Å | |
| CAI | CAH | sing | 1.38Å | 1.40Å | Aromatic |
| CAK | CAL | doub | 1.38Å | 1.40Å | Aromatic |
| CAH | CAG | doub | 1.39Å | 1.41Å | Aromatic |
| CAL | CAG | sing | 1.39Å | 1.39Å | Aromatic |
| CAG | CAF | sing | 1.48Å | 1.40Å | |
| CAF | CAA | doub | 1.39Å | 1.40Å | Aromatic |
| CAF | CAE | sing | 1.39Å | 1.39Å | Aromatic |
| CAA | CAB | sing | 1.38Å | 1.40Å | Aromatic |
| CAE | CAD | doub | 1.38Å | 1.41Å | Aromatic |
| CAB | CAC | doub | 1.38Å | 1.40Å | Aromatic |
| CAD | CAC | sing | 1.38Å | 1.39Å | Aromatic |
| CAZ | CBA | sing | 1.53Å | 1.52Å | |
| CAZ | CAV | sing | 1.53Å | 1.53Å | |
| CAC | CA | sing | 1.51Å | 1.43Å | |
| CBA | CAV | sing | 1.53Å | 1.53Å | |
| CAV | CAT | sing | 1.53Å | 1.55Å | |
| CA | N | sing | 1.46Å | 1.47Å | |
| CA | C | sing | 1.51Å | 1.53Å | |
| OAU | CAS | doub | 1.21Å | 1.24Å | |
| CAS | CAT | sing | 1.51Å | 1.54Å | |
| CAS | N | sing | 1.35Å | 1.34Å | |
| C | O | doub | 1.21Å | 1.24Å | |
| C | NAW | sing | 1.35Å | 1.33Å | |
| NAW | OAX | sing | 1.42Å | 1.40Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| CA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.08Å | 1.08Å | |
| CAB | H4 | sing | 1.08Å | 1.08Å | |
| CAD | H5 | sing | 1.08Å | 1.08Å | |
| CAE | H6 | sing | 1.08Å | 1.08Å | |
| CAH | H7 | sing | 1.08Å | 1.08Å | |
| CAL | H8 | sing | 1.08Å | 1.08Å | |
| CAT | H9 | sing | 1.09Å | 1.10Å | |
| CAT | H10 | sing | 1.09Å | 1.10Å | |
| CAV | H11 | sing | 1.09Å | 1.10Å | |
| CAZ | H12 | sing | 1.09Å | 1.10Å | |
| CAZ | H13 | sing | 1.09Å | 1.10Å | |
| CBA | H14 | sing | 1.09Å | 1.10Å | |
| CBA | H15 | sing | 1.09Å | 1.10Å | |
| NAW | H16 | sing | 0.97Å | 1.00Å | |
| OAX | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| FAN | CAJ | CAI | 120.0° | 119.9° |
| FAN | CAJ | CAK | 119.7° | 119.9° |
| FAO | CAI | CAJ | 118.7° | 120.0° |
| FAO | CAI | CAH | 122.2° | 119.9° |
| CAI | CAJ | CAK | 120.3° | 120.2° |
| CAJ | CAI | CAH | 119.1° | 120.1° |
| CAJ | CAK | FAM | 118.4° | 120.0° |
| CAJ | CAK | CAL | 121.3° | 120.1° |
| FAM | CAK | CAL | 120.3° | 120.0° |
| CAI | CAH | CAG | 120.9° | 119.9° |
| CAI | CAH | H7 | 119.6° | 120.0° |
| CAK | CAL | CAG | 119.1° | 119.9° |
| CAK | CAL | H8 | 120.5° | 120.0° |
| CAH | CAG | CAL | 119.3° | 119.9° |
| CAH | CAG | CAF | 114.8° | 120.1° |
| CAG | CAH | H7 | 119.6° | 120.1° |
| CAL | CAG | CAF | 125.6° | 120.0° |
| CAG | CAL | H8 | 120.5° | 120.1° |
| CAG | CAF | CAA | 119.5° | 120.1° |
| CAG | CAF | CAE | 121.3° | 120.1° |
| CAA | CAF | CAE | 119.0° | 119.8° |
| CAF | CAA | CAB | 120.1° | 119.9° |
| CAF | CAA | H3 | 120.0° | 120.1° |
| CAF | CAE | CAD | 120.4° | 119.8° |
| CAF | CAE | H6 | 119.8° | 120.1° |
| CAA | CAB | CAC | 121.1° | 120.1° |
| CAB | CAA | H3 | 119.9° | 120.1° |
| CAA | CAB | H4 | 119.4° | 120.0° |
| CAE | CAD | CAC | 121.2° | 120.1° |
| CAE | CAD | H5 | 119.4° | 119.9° |
| CAD | CAE | H6 | 119.8° | 120.1° |
| CAB | CAC | CAD | 118.2° | 120.2° |
| CAB | CAC | CA | 121.4° | 119.9° |
| CAC | CAB | H4 | 119.4° | 119.9° |
| CAD | CAC | CA | 120.3° | 119.9° |
| CAC | CAD | H5 | 119.4° | 119.9° |
| CBA | CAZ | CAV | 60.2° | 60.0° |
| CAZ | CBA | CAV | 60.3° | 60.0° |
| CBA | CAZ | H12 | 120.0° | 117.5° |
| CBA | CAZ | H13 | 120.0° | 117.5° |
| CAZ | CBA | H14 | 120.0° | 117.5° |
| CAZ | CBA | H15 | 119.9° | 117.5° |
| CAZ | CAV | CBA | 59.5° | 60.0° |
| CAZ | CAV | CAT | 116.6° | 117.5° |
| CAZ | CAV | H11 | 117.0° | 117.5° |
| CAV | CAZ | H12 | 120.0° | 117.5° |
| CAV | CAZ | H13 | 120.0° | 117.5° |
| CAC | CA | N | 109.6° | 109.5° |
| CAC | CA | C | 117.9° | 109.5° |
| CAC | CA | H2 | 105.9° | 109.5° |
| CBA | CAV | CAT | 117.7° | 117.5° |
| CBA | CAV | H11 | 117.1° | 117.5° |
| CAV | CBA | H14 | 119.9° | 117.5° |
| CAV | CBA | H15 | 119.9° | 117.5° |
| CAV | CAT | CAS | 110.6° | 109.5° |
| CAV | CAT | H9 | 109.2° | 109.5° |
| CAV | CAT | H10 | 109.2° | 109.4° |
| CAT | CAV | H11 | 116.7° | 115.5° |
| N | CA | C | 112.2° | 109.5° |
| CA | N | CAS | 120.7° | 120.0° |
| CA | N | H1 | 119.7° | 120.0° |
| N | CA | H2 | 105.4° | 109.5° |
| CA | C | O | 123.4° | 120.0° |
| CA | C | NAW | 113.1° | 120.0° |
| C | CA | H2 | 104.9° | 109.5° |
| OAU | CAS | CAT | 122.2° | 120.0° |
| OAU | CAS | N | 123.4° | 120.0° |
| CAT | CAS | N | 114.4° | 120.0° |
| CAS | CAT | H9 | 109.2° | 109.5° |
| CAS | CAT | H10 | 109.2° | 109.5° |
| CAS | N | H1 | 119.6° | 120.0° |
| O | C | NAW | 123.5° | 120.0° |
| C | NAW | OAX | 114.1° | 120.0° |
| C | NAW | H16 | 123.0° | 120.0° |
| OAX | NAW | H16 | 123.0° | 120.0° |
| NAW | OAX | H17 | 109.5° | 114.0° |
| H9 | CAT | H10 | 109.5° | 109.5° |
| H12 | CAZ | H13 | 109.5° | 115.6° |
| H14 | CBA | H15 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| FAN | CAJ | CAI | FAO | 0.2° | 0.0° |
| FAN | CAJ | CAI | CAK | 179.4° | 180.0° |
| FAN | CAJ | CAK | FAM | 1.2° | 0.0° |
| FAN | CAJ | CAI | CAH | 179.8° | 180.0° |
| FAN | CAJ | CAK | CAL | 179.6° | 179.7° |
| FAO | CAI | CAJ | CAH | 179.6° | 180.0° |
| FAO | CAI | CAJ | CAK | 179.2° | 180.0° |
| FAO | CAI | CAH | CAG | 179.2° | 180.0° |
| FAO | CAI | CAH | H7 | 0.8° | 0.1° |
| CAI | CAJ | CAK | FAM | 179.4° | 180.0° |
| CAI | CAJ | CAK | CAL | 0.1° | 0.2° |
| CAJ | CAI | CAH | CAG | 1.2° | 0.0° |
| CAJ | CAI | CAH | H7 | 178.8° | 180.0° |
| CAJ | CAK | FAM | CAL | 179.3° | 179.7° |
| CAK | CAJ | CAI | CAH | 0.4° | 0.0° |
| CAJ | CAK | CAL | CAG | 1.7° | 0.5° |
| CAJ | CAK | CAL | H8 | 178.2° | 179.9° |
| FAM | CAK | CAL | CAG | 177.5° | 179.8° |
| FAM | CAK | CAL | H8 | 2.5° | 0.2° |
| CAI | CAH | CAG | H7 | 180.0° | 179.9° |
| CAI | CAH | CAG | CAL | 3.1° | 0.3° |
| CAI | CAH | CAG | CAF | 177.7° | 180.0° |
| CAK | CAL | CAG | CAH | 3.3° | 0.5° |
| CAK | CAL | CAG | H8 | 180.0° | 179.6° |
| CAK | CAL | CAG | CAF | 177.3° | 179.7° |
| CAH | CAG | CAL | CAF | 174.0° | 179.7° |
| CAH | CAG | CAF | CAA | 114.3° | 180.0° |
| CAH | CAG | CAF | CAE | 60.2° | 0.6° |
| CAH | CAG | CAL | H8 | 176.7° | 179.9° |
| CAL | CAG | CAF | CAA | 59.9° | 0.3° |
| CAL | CAG | CAF | CAE | 125.6° | 179.7° |
| CAL | CAG | CAH | H7 | 176.9° | 179.8° |
| CAG | CAF | CAA | CAE | 174.7° | 179.4° |
| CAG | CAF | CAA | CAB | 176.2° | 180.0° |
| CAG | CAF | CAE | CAD | 176.3° | 180.0° |
| CAG | CAF | CAA | H3 | 3.8° | 0.2° |
| CAG | CAF | CAE | H6 | 3.7° | 0.3° |
| CAF | CAG | CAH | H7 | 2.3° | 0.1° |
| CAF | CAG | CAL | H8 | 2.7° | 0.2° |
| CAF | CAA | CAB | H3 | 180.0° | 179.8° |
| CAA | CAF | CAE | CAD | 1.7° | 0.6° |
| CAF | CAA | CAB | CAC | 0.5° | 0.3° |
| CAF | CAA | CAB | H4 | 179.6° | 179.8° |
| CAA | CAF | CAE | H6 | 178.3° | 179.7° |
| CAE | CAF | CAA | CAB | 1.6° | 0.6° |
| CAF | CAE | CAD | H6 | 180.0° | 179.7° |
| CAF | CAE | CAD | CAC | 0.8° | 0.3° |
| CAE | CAF | CAA | H3 | 178.4° | 179.6° |
| CAF | CAE | CAD | H5 | 179.2° | 179.7° |
| CAA | CAB | CAC | H4 | 180.0° | 179.9° |
| CAA | CAB | CAC | CAD | 0.5° | 0.0° |
| CAA | CAB | CAC | CA | 176.2° | 180.0° |
| CAE | CAD | CAC | CAB | 0.3° | 0.0° |
| CAE | CAD | CAC | H5 | 180.0° | 179.9° |
| CAE | CAD | CAC | CA | 176.1° | 180.0° |
| CAB | CAC | CAD | CA | 175.8° | 180.0° |
| CAB | CAC | CA | N | 10.7° | 140.0° |
| CAB | CAC | CA | C | 119.2° | 100.0° |
| CAB | CAC | CA | H2 | 123.9° | 20.0° |
| CAC | CAB | CAA | H3 | 179.5° | 179.9° |
| CAB | CAC | CAD | H5 | 179.7° | 179.9° |
| CAD | CAC | CA | N | 164.9° | 40.0° |
| CAD | CAC | CA | C | 65.2° | 80.0° |
| CAD | CAC | CA | H2 | 51.7° | 160.0° |
| CAD | CAC | CAB | H4 | 179.5° | 179.9° |
| CAC | CAD | CAE | H6 | 179.2° | 180.0° |
| CBA | CAZ | CAV | H12 | 109.5° | 107.5° |
| CBA | CAZ | CAV | H13 | 109.5° | 107.5° |
| CAZ | CBA | CAV | H14 | 109.6° | 107.5° |
| CAZ | CBA | CAV | H15 | 109.6° | 107.5° |
| CBA | CAZ | CAV | CAT | 108.0° | 107.5° |
| CBA | CAZ | CAV | H11 | 107.0° | 107.4° |
| CBA | CAZ | H12 | H13 | 144.6° | 145.7° |
| CAZ | CBA | H14 | H15 | 144.6° | 145.8° |
| CAZ | CAV | CAT | H11 | 145.2° | 145.7° |
| CAZ | CAV | CAT | CAS | 85.9° | 175.1° |
| CAZ | CAV | CAT | H9 | 34.3° | 64.9° |
| CAZ | CAV | CAT | H10 | 153.9° | 55.1° |
| CAV | CAZ | H12 | H13 | 144.6° | 145.7° |
| CAC | CA | N | C | 132.9° | 120.0° |
| CAC | CA | N | H2 | 113.5° | 120.0° |
| CAC | CA | C | H2 | 117.4° | 120.0° |
| CAC | CA | N | CAS | 102.1° | 154.7° |
| CAC | CA | C | O | 83.5° | 120.0° |
| CAC | CA | C | NAW | 99.4° | 60.0° |
| CAC | CA | N | H1 | 77.9° | 25.0° |
| CA | CAC | CAB | H4 | 3.8° | 0.1° |
| CA | CAC | CAD | H5 | 3.9° | 0.0° |
| CBA | CAV | CAT | H11 | 147.1° | 145.6° |
| CBA | CAV | CAT | CAS | 153.6° | 116.3° |
| CBA | CAV | CAT | H9 | 33.4° | 3.8° |
| CBA | CAV | CAT | H10 | 86.2° | 123.8° |
| CAV | CBA | H14 | H15 | 144.5° | 145.6° |
| CAV | CAT | CAS | OAU | 169.1° | 0.1° |
| CAV | CAT | CAS | H9 | 120.2° | 120.0° |
| CAV | CAT | CAS | H10 | 120.2° | 120.0° |
| CAV | CAT | CAS | N | 12.8° | 180.0° |
| CAV | CAT | H9 | H10 | 119.4° | 120.0° |
| CAT | CAV | CAZ | H12 | 142.5° | 0.0° |
| CAT | CAV | CAZ | H13 | 1.6° | 145.0° |
| CAT | CAV | CBA | H14 | 3.5° | 144.9° |
| CAT | CAV | CBA | H15 | 144.3° | 0.0° |
| N | CA | C | H2 | 113.9° | 120.0° |
| CA | N | CAS | OAU | 5.9° | 0.2° |
| CA | N | CAS | CAT | 176.1° | 179.7° |
| CA | N | CAS | H1 | 180.0° | 179.7° |
| N | CA | C | O | 45.1° | 0.0° |
| N | CA | C | NAW | 131.9° | 180.0° |
| C | CA | N | CAS | 125.0° | 85.2° |
| CA | C | O | NAW | 176.7° | 180.0° |
| CA | C | NAW | OAX | 179.8° | 180.0° |
| C | CA | N | H1 | 55.0° | 95.0° |
| CA | C | NAW | H16 | 0.3° | 0.0° |
| OAU | CAS | CAT | N | 178.1° | 179.9° |
| OAU | CAS | N | H1 | 174.1° | 179.9° |
| OAU | CAS | CAT | H9 | 48.9° | 119.9° |
| OAU | CAS | CAT | H10 | 70.7° | 120.0° |
| CAT | CAS | N | H1 | 3.9° | 0.0° |
| CAS | CAT | H9 | H10 | 119.5° | 120.0° |
| CAS | CAT | CAV | H11 | 59.3° | 29.3° |
| CAS | N | CA | H2 | 11.4° | 34.7° |
| N | CAS | CAT | H9 | 133.0° | 60.0° |
| N | CAS | CAT | H10 | 107.4° | 60.1° |
| O | C | NAW | OAX | 2.7° | 0.1° |
| O | C | CA | H2 | 159.0° | 120.0° |
| O | C | NAW | H16 | 177.3° | 180.0° |
| C | NAW | OAX | H16 | 180.0° | 179.9° |
| NAW | C | CA | H2 | 18.0° | 60.0° |
| C | NAW | OAX | H17 | 1.2° | 180.0° |
| H1 | N | CA | H2 | 168.6° | 145.0° |
| H3 | CAA | CAB | H4 | 0.5° | 0.0° |
| H5 | CAD | CAE | H6 | 0.8° | 0.1° |
| H9 | CAT | CAV | H11 | 179.5° | 149.4° |
| H10 | CAT | CAV | H11 | 60.9° | 90.6° |
| H11 | CAV | CAZ | H12 | 2.5° | 145.1° |
| H11 | CAV | CAZ | H13 | 143.5° | 0.1° |
| H11 | CAV | CBA | H14 | 143.5° | 0.0° |
| H11 | CAV | CBA | H15 | 2.6° | 145.0° |
| H12 | CAZ | CBA | H14 | 140.9° | 145.1° |
| H12 | CAZ | CBA | H15 | 0.0° | 0.0° |
| H13 | CAZ | CBA | H14 | 0.0° | 0.0° |
| H13 | CAZ | CBA | H15 | 140.9° | 145.0° |
| H16 | NAW | OAX | H17 | 178.8° | 0.1° |
