J6A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAC | NAS | sing | 1.42Å | 1.41Å | |
| NAS | C | sing | 1.35Å | 1.33Å | |
| O | C | doub | 1.21Å | 1.24Å | |
| C | CA | sing | 1.51Å | 1.51Å | |
| CAR | CAU | sing | 1.51Å | 1.58Å | |
| CAR | CBC | sing | 1.53Å | 1.58Å | |
| N | CA | sing | 1.47Å | 1.49Å | |
| N | CAU | sing | 1.35Å | 1.32Å | |
| CA | CBA | sing | 1.51Å | 1.45Å | |
| CAU | OAA | doub | 1.21Å | 1.24Å | |
| CAQ | CBC | sing | 1.53Å | 1.54Å | |
| CAQ | CAO | sing | 1.53Å | 1.51Å | |
| CBC | CAP | sing | 1.53Å | 1.55Å | |
| CBA | CAI | doub | 1.38Å | 1.40Å | Aromatic |
| CBA | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| CAO | CAM | sing | 1.53Å | 1.53Å | |
| CAI | CAG | sing | 1.38Å | 1.40Å | Aromatic |
| CAJ | CAH | doub | 1.38Å | 1.41Å | Aromatic |
| CAP | CAN | sing | 1.53Å | 1.57Å | |
| CAM | CAN | sing | 1.53Å | 1.55Å | |
| CAG | CAY | doub | 1.39Å | 1.40Å | Aromatic |
| CAH | CAY | sing | 1.39Å | 1.40Å | Aromatic |
| CAY | CAZ | sing | 1.48Å | 1.43Å | |
| CAZ | CAK | doub | 1.39Å | 1.40Å | Aromatic |
| CAZ | CAL | sing | 1.39Å | 1.41Å | Aromatic |
| CAK | CAW | sing | 1.38Å | 1.39Å | Aromatic |
| CAL | CAX | doub | 1.38Å | 1.39Å | Aromatic |
| CAW | FAD | sing | 1.35Å | 1.31Å | |
| CAW | CBB | doub | 1.39Å | 1.37Å | Aromatic |
| CAX | CBB | sing | 1.39Å | 1.37Å | Aromatic |
| CAX | FAE | sing | 1.35Å | 1.40Å | |
| CBB | FAF | sing | 1.35Å | 1.38Å | |
| CAP | H1 | sing | 1.09Å | 1.10Å | |
| CAP | H2 | sing | 1.09Å | 1.10Å | |
| CAN | H3 | sing | 1.09Å | 1.10Å | |
| CAN | H4 | sing | 1.09Å | 1.10Å | |
| CAM | H5 | sing | 1.09Å | 1.10Å | |
| CAM | H6 | sing | 1.09Å | 1.10Å | |
| CAO | H7 | sing | 1.09Å | 1.10Å | |
| CAO | H8 | sing | 1.09Å | 1.10Å | |
| CAQ | H9 | sing | 1.09Å | 1.10Å | |
| CAQ | H10 | sing | 1.09Å | 1.10Å | |
| CBC | H11 | sing | 1.09Å | 1.10Å | |
| CAR | H12 | sing | 1.09Å | 1.10Å | |
| CAR | H13 | sing | 1.09Å | 1.10Å | |
| N | H14 | sing | 0.97Å | 1.00Å | |
| CA | H15 | sing | 1.09Å | 1.10Å | |
| NAS | H16 | sing | 0.97Å | 1.00Å | |
| OAC | H17 | sing | 0.97Å | 0.95Å | |
| CAJ | H18 | sing | 1.08Å | 1.08Å | |
| CAH | H19 | sing | 1.08Å | 1.08Å | |
| CAI | H20 | sing | 1.08Å | 1.08Å | |
| CAG | H21 | sing | 1.08Å | 1.08Å | |
| CAK | H22 | sing | 1.08Å | 1.08Å | |
| CAL | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAC | NAS | C | 115.6° | 120.0° |
| OAC | NAS | H16 | 122.2° | 120.0° |
| NAS | OAC | H17 | 109.5° | 114.0° |
| NAS | C | O | 123.6° | 120.0° |
| NAS | C | CA | 113.5° | 120.0° |
| C | NAS | H16 | 122.2° | 120.1° |
| O | C | CA | 122.8° | 120.0° |
| C | CA | N | 108.1° | 109.5° |
| C | CA | CBA | 114.8° | 109.4° |
| C | CA | H15 | 107.2° | 109.5° |
| CAU | CAR | CBC | 111.6° | 109.4° |
| CAR | CAU | N | 112.0° | 120.0° |
| CAR | CAU | OAA | 122.5° | 120.0° |
| CAU | CAR | H12 | 108.9° | 109.5° |
| CAU | CAR | H13 | 108.9° | 109.5° |
| CAR | CBC | CAQ | 108.6° | 109.4° |
| CAR | CBC | CAP | 111.7° | 109.5° |
| CAR | CBC | H11 | 108.4° | 109.5° |
| CBC | CAR | H12 | 109.0° | 109.5° |
| CBC | CAR | H13 | 108.9° | 109.5° |
| CA | N | CAU | 124.9° | 120.0° |
| N | CA | CBA | 111.1° | 109.5° |
| CA | N | H14 | 117.5° | 120.0° |
| N | CA | H15 | 107.5° | 109.5° |
| N | CAU | OAA | 125.4° | 120.0° |
| CAU | N | H14 | 117.6° | 120.0° |
| CA | CBA | CAI | 119.1° | 119.9° |
| CA | CBA | CAJ | 121.4° | 119.9° |
| CBA | CA | H15 | 107.9° | 109.5° |
| CBC | CAQ | CAO | 109.6° | 109.5° |
| CAQ | CBC | CAP | 110.4° | 109.4° |
| CBC | CAQ | H9 | 109.5° | 109.5° |
| CBC | CAQ | H10 | 109.4° | 109.5° |
| CAQ | CBC | H11 | 108.9° | 109.5° |
| CAQ | CAO | CAM | 108.7° | 109.5° |
| CAQ | CAO | H7 | 109.7° | 109.5° |
| CAQ | CAO | H8 | 109.7° | 109.5° |
| CAO | CAQ | H9 | 109.5° | 109.4° |
| CAO | CAQ | H10 | 109.5° | 109.5° |
| CBC | CAP | CAN | 109.8° | 109.5° |
| CBC | CAP | H1 | 109.4° | 109.4° |
| CBC | CAP | H2 | 109.4° | 109.5° |
| CAP | CBC | H11 | 108.8° | 109.5° |
| CAI | CBA | CAJ | 119.5° | 120.2° |
| CBA | CAI | CAG | 121.4° | 120.1° |
| CBA | CAI | H20 | 119.3° | 119.9° |
| CBA | CAJ | CAH | 119.2° | 120.2° |
| CBA | CAJ | H18 | 120.4° | 119.9° |
| CAO | CAM | CAN | 109.9° | 109.4° |
| CAO | CAM | H5 | 109.4° | 109.5° |
| CAO | CAM | H6 | 109.4° | 109.5° |
| CAM | CAO | H7 | 109.6° | 109.5° |
| CAM | CAO | H8 | 109.7° | 109.5° |
| CAI | CAG | CAY | 119.6° | 119.9° |
| CAG | CAI | H20 | 119.3° | 120.0° |
| CAI | CAG | H21 | 120.2° | 120.0° |
| CAJ | CAH | CAY | 121.7° | 119.9° |
| CAH | CAJ | H18 | 120.4° | 119.9° |
| CAJ | CAH | H19 | 119.2° | 120.1° |
| CAP | CAN | CAM | 108.5° | 109.5° |
| CAN | CAP | H1 | 109.4° | 109.5° |
| CAN | CAP | H2 | 109.4° | 109.5° |
| CAP | CAN | H3 | 109.7° | 109.5° |
| CAP | CAN | H4 | 109.7° | 109.5° |
| CAM | CAN | H3 | 109.7° | 109.5° |
| CAM | CAN | H4 | 109.7° | 109.4° |
| CAN | CAM | H5 | 109.4° | 109.4° |
| CAN | CAM | H6 | 109.4° | 109.5° |
| CAG | CAY | CAH | 118.6° | 119.7° |
| CAG | CAY | CAZ | 121.7° | 120.1° |
| CAY | CAG | H21 | 120.2° | 120.1° |
| CAH | CAY | CAZ | 119.5° | 120.1° |
| CAY | CAH | H19 | 119.2° | 120.0° |
| CAY | CAZ | CAK | 125.2° | 120.1° |
| CAY | CAZ | CAL | 116.4° | 120.1° |
| CAK | CAZ | CAL | 118.2° | 119.9° |
| CAZ | CAK | CAW | 119.5° | 119.9° |
| CAZ | CAK | H22 | 120.2° | 120.0° |
| CAZ | CAL | CAX | 121.2° | 119.9° |
| CAZ | CAL | H23 | 119.4° | 120.1° |
| CAK | CAW | FAD | 122.0° | 119.9° |
| CAK | CAW | CBB | 121.0° | 120.1° |
| CAW | CAK | H22 | 120.3° | 120.1° |
| CAL | CAX | CBB | 119.1° | 120.1° |
| CAL | CAX | FAE | 121.4° | 119.9° |
| CAX | CAL | H23 | 119.4° | 120.1° |
| FAD | CAW | CBB | 116.9° | 120.0° |
| CAW | CBB | CAX | 120.8° | 120.2° |
| CAW | CBB | FAF | 119.8° | 119.9° |
| CBB | CAX | FAE | 119.4° | 119.9° |
| CAX | CBB | FAF | 119.3° | 120.0° |
| H1 | CAP | H2 | 109.5° | 109.5° |
| H3 | CAN | H4 | 109.5° | 109.5° |
| H5 | CAM | H6 | 109.5° | 109.5° |
| H7 | CAO | H8 | 109.5° | 109.4° |
| H9 | CAQ | H10 | 109.5° | 109.5° |
| H12 | CAR | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAC | NAS | C | H16 | 180.0° | 180.0° |
| OAC | NAS | C | O | 6.3° | 0.0° |
| OAC | NAS | C | CA | 177.4° | 180.0° |
| NAS | C | O | CA | 176.0° | 180.0° |
| NAS | C | CA | N | 135.3° | 180.0° |
| NAS | C | CA | CBA | 100.0° | 60.0° |
| NAS | C | CA | H15 | 19.8° | 60.0° |
| C | NAS | OAC | H17 | 2.8° | 180.0° |
| O | C | CA | N | 41.1° | 0.0° |
| O | C | CA | CBA | 83.6° | 120.0° |
| O | C | CA | H15 | 156.6° | 120.0° |
| O | C | NAS | H16 | 173.8° | 180.0° |
| C | CA | N | CBA | 126.8° | 120.0° |
| C | CA | N | H15 | 115.3° | 120.0° |
| C | CA | N | CAU | 140.8° | 85.0° |
| C | CA | CBA | H15 | 119.4° | 120.0° |
| C | CA | CBA | CAI | 68.4° | 100.0° |
| C | CA | CBA | CAJ | 114.5° | 80.2° |
| C | CA | N | H14 | 39.2° | 95.0° |
| CA | C | NAS | H16 | 2.6° | 0.0° |
| CAU | CAR | CBC | H12 | 120.3° | 120.0° |
| CAU | CAR | CBC | H13 | 120.3° | 120.0° |
| CAR | CAU | N | CA | 179.6° | 180.0° |
| CAR | CAU | N | OAA | 177.8° | 180.0° |
| CAU | CAR | CBC | CAQ | 179.9° | 175.0° |
| CAU | CAR | CBC | CAP | 57.9° | 65.0° |
| CAU | CAR | CBC | H11 | 61.9° | 55.0° |
| CAU | CAR | H12 | H13 | 119.0° | 120.0° |
| CAR | CAU | N | H14 | 0.4° | 0.0° |
| CBC | CAR | CAU | N | 74.7° | 180.0° |
| CBC | CAR | CAU | OAA | 103.1° | 0.0° |
| CAR | CBC | CAQ | CAP | 122.7° | 120.0° |
| CAR | CBC | CAQ | H11 | 117.9° | 120.0° |
| CAR | CBC | CAQ | CAO | 176.9° | 180.0° |
| CAR | CBC | CAP | H11 | 119.6° | 120.0° |
| CAR | CBC | CAP | CAN | 178.0° | 180.0° |
| CAR | CBC | CAP | H1 | 57.9° | 60.0° |
| CAR | CBC | CAP | H2 | 61.9° | 59.9° |
| CAR | CBC | CAQ | H9 | 56.9° | 60.0° |
| CAR | CBC | CAQ | H10 | 63.1° | 60.0° |
| CBC | CAR | H12 | H13 | 119.0° | 120.0° |
| CA | N | CAU | H14 | 180.0° | 180.0° |
| N | CA | CBA | H15 | 117.6° | 120.0° |
| CA | N | CAU | OAA | 1.8° | 0.0° |
| N | CA | CBA | CAI | 168.6° | 140.0° |
| N | CA | CBA | CAJ | 8.5° | 39.7° |
| CAU | N | CA | CBA | 92.4° | 155.0° |
| N | CAU | CAR | H12 | 45.6° | 60.0° |
| N | CAU | CAR | H13 | 165.0° | 60.0° |
| CAU | N | CA | H15 | 25.5° | 35.0° |
| CA | CBA | CAI | CAJ | 177.2° | 179.8° |
| CA | CBA | CAI | CAG | 176.8° | 180.0° |
| CA | CBA | CAJ | CAH | 176.7° | 180.0° |
| CBA | CA | N | H14 | 87.6° | 25.0° |
| CA | CBA | CAJ | H18 | 3.3° | 0.0° |
| CA | CBA | CAI | H20 | 3.2° | 0.1° |
| OAA | CAU | CAR | H12 | 136.6° | 120.0° |
| OAA | CAU | CAR | H13 | 17.2° | 120.0° |
| OAA | CAU | N | H14 | 178.2° | 180.0° |
| CBC | CAQ | CAO | H9 | 120.0° | 120.0° |
| CBC | CAQ | CAO | H10 | 120.0° | 120.0° |
| CAQ | CBC | CAP | H11 | 119.5° | 120.0° |
| CBC | CAQ | CAO | CAM | 62.6° | 60.0° |
| CAQ | CBC | CAP | CAN | 57.1° | 60.0° |
| CAQ | CBC | CAP | H1 | 62.9° | 180.0° |
| CAQ | CBC | CAP | H2 | 177.2° | 60.0° |
| CBC | CAQ | CAO | H7 | 57.3° | 180.0° |
| CBC | CAQ | CAO | H8 | 177.6° | 60.1° |
| CBC | CAQ | H9 | H10 | 119.9° | 120.0° |
| CAQ | CBC | CAR | H12 | 59.8° | 65.0° |
| CAQ | CBC | CAR | H13 | 59.6° | 55.0° |
| CAO | CAQ | CBC | CAP | 60.3° | 60.0° |
| CAQ | CAO | CAM | H7 | 119.9° | 120.0° |
| CAQ | CAO | CAM | H8 | 119.9° | 120.0° |
| CAQ | CAO | CAM | CAN | 63.2° | 59.9° |
| CAQ | CAO | CAM | H5 | 176.7° | 60.0° |
| CAQ | CAO | CAM | H6 | 56.8° | 180.0° |
| CAQ | CAO | H7 | H8 | 120.4° | 120.0° |
| CAO | CAQ | H9 | H10 | 120.0° | 120.0° |
| CAO | CAQ | CBC | H11 | 59.1° | 60.0° |
| CBC | CAP | CAN | H1 | 120.0° | 120.0° |
| CBC | CAP | CAN | H2 | 120.0° | 120.0° |
| CBC | CAP | CAN | CAM | 56.4° | 60.0° |
| CBC | CAP | H1 | H2 | 119.8° | 120.0° |
| CBC | CAP | CAN | H3 | 176.3° | 180.0° |
| CBC | CAP | CAN | H4 | 63.4° | 60.0° |
| CAP | CBC | CAQ | H9 | 179.6° | 59.9° |
| CAP | CBC | CAQ | H10 | 59.7° | 180.0° |
| CAP | CBC | CAR | H12 | 178.2° | 54.9° |
| CAP | CBC | CAR | H13 | 62.4° | 175.0° |
| CBA | CAI | CAG | H20 | 180.0° | 179.9° |
| CAI | CBA | CAJ | CAH | 0.5° | 0.2° |
| CBA | CAI | CAG | CAY | 0.6° | 0.0° |
| CAI | CBA | CA | H15 | 51.1° | 20.0° |
| CAI | CBA | CAJ | H18 | 179.5° | 179.7° |
| CBA | CAI | CAG | H21 | 179.4° | 179.9° |
| CAJ | CBA | CAI | CAG | 0.5° | 0.2° |
| CBA | CAJ | CAH | H18 | 180.0° | 179.9° |
| CBA | CAJ | CAH | CAY | 0.7° | 0.0° |
| CAJ | CBA | CA | H15 | 126.1° | 159.8° |
| CBA | CAJ | CAH | H19 | 179.3° | 180.0° |
| CAJ | CBA | CAI | H20 | 179.5° | 179.7° |
| CAO | CAM | CAN | CAP | 59.8° | 59.9° |
| CAO | CAM | CAN | H5 | 120.1° | 119.9° |
| CAO | CAM | CAN | H6 | 120.1° | 120.1° |
| CAO | CAM | CAN | H3 | 179.6° | 180.0° |
| CAO | CAM | CAN | H4 | 60.1° | 60.1° |
| CAO | CAM | H5 | H6 | 119.8° | 120.0° |
| CAM | CAO | H7 | H8 | 120.3° | 120.0° |
| CAM | CAO | CAQ | H9 | 177.4° | 60.0° |
| CAM | CAO | CAQ | H10 | 57.4° | 180.0° |
| CAI | CAG | CAY | H21 | 180.0° | 180.0° |
| CAI | CAG | CAY | CAH | 0.8° | 0.3° |
| CAI | CAG | CAY | CAZ | 176.0° | 180.0° |
| CAJ | CAH | CAY | CAG | 0.8° | 0.3° |
| CAJ | CAH | CAY | H19 | 180.0° | 180.0° |
| CAJ | CAH | CAY | CAZ | 176.2° | 180.0° |
| CAP | CAN | CAM | H3 | 119.9° | 120.0° |
| CAP | CAN | CAM | H4 | 119.9° | 120.0° |
| CAN | CAP | H1 | H2 | 119.9° | 120.0° |
| CAP | CAN | H3 | H4 | 120.5° | 120.0° |
| CAP | CAN | CAM | H5 | 179.8° | 60.0° |
| CAP | CAN | CAM | H6 | 60.3° | 180.0° |
| CAN | CAP | CBC | H11 | 62.3° | 60.0° |
| CAM | CAN | CAP | H1 | 63.6° | 180.0° |
| CAM | CAN | CAP | H2 | 176.5° | 60.0° |
| CAM | CAN | H3 | H4 | 120.4° | 120.0° |
| CAN | CAM | H5 | H6 | 119.8° | 120.0° |
| CAN | CAM | CAO | H7 | 56.6° | 180.0° |
| CAN | CAM | CAO | H8 | 176.9° | 60.1° |
| CAG | CAY | CAH | CAZ | 175.4° | 179.7° |
| CAG | CAY | CAZ | CAK | 129.5° | 0.3° |
| CAG | CAY | CAZ | CAL | 55.8° | 180.0° |
| CAG | CAY | CAH | H19 | 179.2° | 179.7° |
| CAY | CAG | CAI | H20 | 179.4° | 180.0° |
| CAH | CAY | CAZ | CAK | 55.2° | 180.0° |
| CAH | CAY | CAZ | CAL | 119.5° | 0.3° |
| CAY | CAH | CAJ | H18 | 179.3° | 180.0° |
| CAH | CAY | CAG | H21 | 179.3° | 179.7° |
| CAY | CAZ | CAK | CAL | 174.6° | 179.7° |
| CAY | CAZ | CAK | CAW | 177.0° | 180.0° |
| CAY | CAZ | CAL | CAX | 178.6° | 179.7° |
| CAZ | CAY | CAH | H19 | 3.8° | 0.0° |
| CAZ | CAY | CAG | H21 | 4.0° | 0.0° |
| CAY | CAZ | CAK | H22 | 3.0° | 0.1° |
| CAY | CAZ | CAL | H23 | 1.4° | 0.1° |
| CAZ | CAK | CAW | H22 | 180.0° | 179.9° |
| CAK | CAZ | CAL | CAX | 3.5° | 0.6° |
| CAZ | CAK | CAW | FAD | 178.5° | 180.0° |
| CAZ | CAK | CAW | CBB | 1.4° | 0.1° |
| CAK | CAZ | CAL | H23 | 176.5° | 179.7° |
| CAL | CAZ | CAK | CAW | 2.4° | 0.3° |
| CAZ | CAL | CAX | H23 | 180.0° | 179.7° |
| CAZ | CAL | CAX | CBB | 3.5° | 0.6° |
| CAZ | CAL | CAX | FAE | 178.6° | 179.7° |
| CAL | CAZ | CAK | H22 | 177.6° | 179.8° |
| CAK | CAW | FAD | CBB | 179.9° | 179.9° |
| CAK | CAW | CBB | CAX | 1.4° | 0.1° |
| CAK | CAW | CBB | FAF | 178.4° | 179.9° |
| CAL | CAX | CBB | CAW | 2.4° | 0.3° |
| CAL | CAX | CBB | FAE | 175.2° | 179.7° |
| CAL | CAX | CBB | FAF | 179.4° | 179.7° |
| FAD | CAW | CBB | CAX | 178.5° | 180.0° |
| FAD | CAW | CBB | FAF | 1.6° | 0.0° |
| FAD | CAW | CAK | H22 | 1.5° | 0.1° |
| CAW | CBB | CAX | FAF | 177.0° | 180.0° |
| CAW | CBB | CAX | FAE | 177.6° | 180.0° |
| CBB | CAW | CAK | H22 | 178.6° | 180.0° |
| CBB | CAX | CAL | H23 | 176.5° | 179.7° |
| FAE | CAX | CBB | FAF | 5.4° | 0.0° |
| FAE | CAX | CAL | H23 | 1.4° | 0.0° |
| H1 | CAP | CAN | H3 | 56.2° | 60.0° |
| H1 | CAP | CAN | H4 | 176.6° | 60.0° |
| H1 | CAP | CBC | H11 | 177.6° | 60.0° |
| H2 | CAP | CAN | H3 | 63.7° | 60.0° |
| H2 | CAP | CAN | H4 | 56.6° | 180.0° |
| H2 | CAP | CBC | H11 | 57.7° | 180.0° |
| H3 | CAN | CAM | H5 | 60.3° | 60.0° |
| H3 | CAN | CAM | H6 | 59.5° | 60.0° |
| H4 | CAN | CAM | H5 | 60.0° | NaN° |
| H4 | CAN | CAM | H6 | 179.8° | 60.0° |
| H5 | CAM | CAO | H7 | 63.4° | 60.0° |
| H5 | CAM | CAO | H8 | 56.8° | 180.0° |
| H6 | CAM | CAO | H7 | 176.7° | 60.0° |
| H6 | CAM | CAO | H8 | 63.0° | 60.0° |
| H7 | CAO | CAQ | H9 | 62.8° | 60.0° |
| H7 | CAO | CAQ | H10 | 177.3° | 60.0° |
| H8 | CAO | CAQ | H9 | 57.5° | 179.9° |
| H8 | CAO | CAQ | H10 | 62.5° | 60.0° |
| H9 | CAQ | CBC | H11 | 61.0° | 180.0° |
| H10 | CAQ | CBC | H11 | 179.1° | 60.0° |
| H11 | CBC | CAR | H12 | 58.4° | 175.0° |
| H11 | CBC | CAR | H13 | 177.8° | 65.0° |
| H14 | N | CA | H15 | 154.5° | 145.0° |
| H16 | NAS | OAC | H17 | 177.2° | 0.1° |
| H18 | CAJ | CAH | H19 | 0.6° | 0.0° |
| H20 | CAI | CAG | H21 | 0.6° | 0.0° |
