J2D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| FAF | CBA | sing | 1.35Å | 1.45Å | |
| FAD | CAV | sing | 1.35Å | 1.39Å | |
| CBA | CAV | doub | 1.39Å | 1.38Å | Aromatic |
| CBA | CAW | sing | 1.39Å | 1.40Å | Aromatic |
| FAE | CAW | sing | 1.35Å | 1.31Å | |
| CAV | CAK | sing | 1.38Å | 1.40Å | Aromatic |
| CAW | CAL | doub | 1.38Å | 1.42Å | Aromatic |
| CAK | CAY | doub | 1.39Å | 1.41Å | Aromatic |
| CAL | CAY | sing | 1.39Å | 1.39Å | Aromatic |
| CAY | CAX | sing | 1.48Å | 1.41Å | |
| CAX | CAH | doub | 1.39Å | 1.39Å | Aromatic |
| CAX | CAG | sing | 1.39Å | 1.39Å | Aromatic |
| CAH | CAJ | sing | 1.38Å | 1.41Å | Aromatic |
| CAG | CAI | doub | 1.38Å | 1.41Å | Aromatic |
| CAJ | CAZ | doub | 1.38Å | 1.39Å | Aromatic |
| CAI | CAZ | sing | 1.38Å | 1.40Å | Aromatic |
| CAZ | CA | sing | 1.51Å | 1.43Å | |
| CA | N | sing | 1.46Å | 1.48Å | |
| CA | C | sing | 1.51Å | 1.54Å | |
| OAB | CAU | doub | 1.21Å | 1.22Å | |
| N | CAU | sing | 1.35Å | 1.33Å | |
| CAU | CBB | sing | 1.51Å | 1.54Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| C | NAQ | sing | 1.35Å | 1.33Å | |
| CBB | CAO | sing | 1.53Å | 1.54Å | |
| CBB | CAP | sing | 1.53Å | 1.56Å | |
| CAO | CAM | sing | 1.53Å | 1.54Å | |
| NAQ | OAC | sing | 1.42Å | 1.44Å | |
| CAP | CAN | sing | 1.53Å | 1.55Å | |
| CAM | OAS | sing | 1.43Å | 1.47Å | |
| CAN | OAS | sing | 1.43Å | 1.44Å | |
| CAO | H1 | sing | 1.09Å | 1.10Å | |
| CAO | H2 | sing | 1.09Å | 1.10Å | |
| CAM | H3 | sing | 1.09Å | 1.10Å | |
| CAM | H4 | sing | 1.09Å | 1.10Å | |
| CAN | H5 | sing | 1.09Å | 1.10Å | |
| CAN | H6 | sing | 1.09Å | 1.10Å | |
| CAP | H7 | sing | 1.09Å | 1.10Å | |
| CAP | H8 | sing | 1.09Å | 1.10Å | |
| CBB | H9 | sing | 1.09Å | 1.10Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| CA | H11 | sing | 1.09Å | 1.10Å | |
| NAQ | H12 | sing | 0.97Å | 1.00Å | |
| OAC | H13 | sing | 0.97Å | 0.95Å | |
| CAJ | H14 | sing | 1.08Å | 1.08Å | |
| CAH | H15 | sing | 1.08Å | 1.08Å | |
| CAI | H16 | sing | 1.08Å | 1.08Å | |
| CAG | H17 | sing | 1.08Å | 1.08Å | |
| CAK | H18 | sing | 1.08Å | 1.08Å | |
| CAL | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| FAF | CBA | CAV | 117.4° | 119.9° |
| FAF | CBA | CAW | 122.3° | 119.9° |
| FAD | CAV | CBA | 117.9° | 120.0° |
| FAD | CAV | CAK | 123.1° | 120.0° |
| CAV | CBA | CAW | 120.3° | 120.2° |
| CBA | CAV | CAK | 119.1° | 120.0° |
| CBA | CAW | FAE | 119.7° | 120.0° |
| CBA | CAW | CAL | 121.6° | 120.1° |
| FAE | CAW | CAL | 118.8° | 120.0° |
| CAV | CAK | CAY | 121.0° | 119.9° |
| CAV | CAK | H18 | 119.5° | 120.0° |
| CAW | CAL | CAY | 117.7° | 119.9° |
| CAW | CAL | H19 | 121.2° | 120.0° |
| CAK | CAY | CAL | 120.3° | 119.9° |
| CAK | CAY | CAX | 113.9° | 120.1° |
| CAY | CAK | H18 | 119.5° | 120.0° |
| CAL | CAY | CAX | 125.7° | 120.0° |
| CAY | CAL | H19 | 121.2° | 120.1° |
| CAY | CAX | CAH | 121.6° | 120.1° |
| CAY | CAX | CAG | 119.5° | 120.1° |
| CAH | CAX | CAG | 118.7° | 119.7° |
| CAX | CAH | CAJ | 120.6° | 119.9° |
| CAX | CAH | H15 | 119.7° | 120.1° |
| CAX | CAG | CAI | 120.9° | 119.9° |
| CAX | CAG | H17 | 119.5° | 120.1° |
| CAH | CAJ | CAZ | 120.8° | 120.1° |
| CAH | CAJ | H14 | 119.6° | 120.0° |
| CAJ | CAH | H15 | 119.7° | 120.0° |
| CAG | CAI | CAZ | 120.6° | 120.1° |
| CAG | CAI | H16 | 119.7° | 119.9° |
| CAI | CAG | H17 | 119.5° | 120.1° |
| CAJ | CAZ | CAI | 118.4° | 120.3° |
| CAJ | CAZ | CA | 123.9° | 119.9° |
| CAZ | CAJ | H14 | 119.6° | 119.9° |
| CAI | CAZ | CA | 117.6° | 119.9° |
| CAZ | CAI | H16 | 119.7° | 119.9° |
| CAZ | CA | N | 117.3° | 109.5° |
| CAZ | CA | C | 116.3° | 109.4° |
| CAZ | CA | H11 | 105.9° | 109.5° |
| N | CA | C | 106.0° | 109.5° |
| CA | N | CAU | 120.1° | 120.0° |
| CA | N | H10 | 119.9° | 120.0° |
| N | CA | H11 | 105.3° | 109.5° |
| CA | C | O | 122.5° | 120.0° |
| CA | C | NAQ | 113.4° | 120.0° |
| C | CA | H11 | 104.7° | 109.5° |
| OAB | CAU | N | 124.4° | 120.0° |
| OAB | CAU | CBB | 120.9° | 120.0° |
| N | CAU | CBB | 114.6° | 120.0° |
| CAU | N | H10 | 120.0° | 120.0° |
| CAU | CBB | CAO | 111.9° | 109.6° |
| CAU | CBB | CAP | 108.4° | 109.6° |
| CAU | CBB | H9 | 109.5° | 109.6° |
| O | C | NAQ | 123.8° | 120.0° |
| C | NAQ | OAC | 114.5° | 120.0° |
| C | NAQ | H12 | 122.7° | 120.0° |
| CAO | CBB | CAP | 108.2° | 109.0° |
| CBB | CAO | CAM | 111.2° | 109.2° |
| CBB | CAO | H1 | 109.0° | 109.5° |
| CBB | CAO | H2 | 109.0° | 109.6° |
| CAO | CBB | H9 | 109.5° | 109.5° |
| CBB | CAP | CAN | 111.7° | 109.2° |
| CBB | CAP | H7 | 108.9° | 109.5° |
| CBB | CAP | H8 | 108.9° | 109.6° |
| CAP | CBB | H9 | 109.3° | 109.6° |
| CAO | CAM | OAS | 115.0° | 109.4° |
| CAM | CAO | H1 | 109.0° | 109.5° |
| CAM | CAO | H2 | 109.0° | 109.5° |
| CAO | CAM | H3 | 108.1° | 109.5° |
| CAO | CAM | H4 | 108.1° | 109.5° |
| OAC | NAQ | H12 | 122.7° | 119.9° |
| NAQ | OAC | H13 | 109.5° | 114.0° |
| CAP | CAN | OAS | 109.0° | 109.5° |
| CAP | CAN | H5 | 109.6° | 109.5° |
| CAP | CAN | H6 | 109.6° | 109.5° |
| CAN | CAP | H7 | 108.9° | 109.5° |
| CAN | CAP | H8 | 108.9° | 109.5° |
| CAM | OAS | CAN | 110.1° | 114.1° |
| OAS | CAM | H3 | 108.1° | 109.5° |
| OAS | CAM | H4 | 108.0° | 109.5° |
| OAS | CAN | H5 | 109.6° | 109.5° |
| OAS | CAN | H6 | 109.6° | 109.5° |
| H1 | CAO | H2 | 109.5° | 109.5° |
| H3 | CAM | H4 | 109.4° | 109.5° |
| H5 | CAN | H6 | 109.5° | 109.5° |
| H7 | CAP | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| FAF | CBA | CAV | FAD | 0.8° | 0.0° |
| FAF | CBA | CAV | CAW | 178.9° | 179.9° |
| FAF | CBA | CAW | FAE | 1.1° | 0.1° |
| FAF | CBA | CAV | CAK | 179.9° | 179.9° |
| FAF | CBA | CAW | CAL | 179.2° | 179.7° |
| FAD | CAV | CBA | CAK | 179.2° | 180.0° |
| FAD | CAV | CBA | CAW | 178.1° | 180.0° |
| FAD | CAV | CAK | CAY | 178.2° | 179.9° |
| FAD | CAV | CAK | H18 | 1.7° | 0.0° |
| CAV | CBA | CAW | FAE | 179.9° | 180.0° |
| CAV | CBA | CAW | CAL | 0.4° | 0.3° |
| CBA | CAV | CAK | CAY | 1.0° | 0.1° |
| CBA | CAV | CAK | H18 | 179.1° | 180.0° |
| CBA | CAW | FAE | CAL | 179.7° | 179.6° |
| CAW | CBA | CAV | CAK | 1.2° | 0.0° |
| CBA | CAW | CAL | CAY | 0.6° | 0.6° |
| CBA | CAW | CAL | H19 | 179.3° | 180.0° |
| FAE | CAW | CAL | CAY | 179.1° | 179.8° |
| FAE | CAW | CAL | H19 | 0.9° | 0.3° |
| CAV | CAK | CAY | H18 | 180.0° | 179.9° |
| CAV | CAK | CAY | CAL | 0.0° | 0.2° |
| CAV | CAK | CAY | CAX | 178.7° | 180.0° |
| CAW | CAL | CAY | CAK | 0.8° | 0.5° |
| CAW | CAL | CAY | H19 | 180.0° | 179.4° |
| CAW | CAL | CAY | CAX | 179.3° | 179.7° |
| CAK | CAY | CAL | CAX | 178.5° | 179.8° |
| CAK | CAY | CAX | CAH | 114.0° | 180.0° |
| CAK | CAY | CAX | CAG | 60.3° | 0.2° |
| CAK | CAY | CAL | H19 | 179.2° | 180.0° |
| CAL | CAY | CAX | CAH | 64.5° | 0.2° |
| CAL | CAY | CAX | CAG | 121.1° | 180.0° |
| CAL | CAY | CAK | H18 | 179.9° | 179.7° |
| CAY | CAX | CAH | CAG | 174.4° | 179.8° |
| CAY | CAX | CAH | CAJ | 176.5° | 180.0° |
| CAY | CAX | CAG | CAI | 176.4° | 180.0° |
| CAY | CAX | CAH | H15 | 3.5° | 0.1° |
| CAY | CAX | CAG | H17 | 3.6° | 0.1° |
| CAX | CAY | CAK | H18 | 1.3° | 0.1° |
| CAX | CAY | CAL | H19 | 0.7° | 0.2° |
| CAX | CAH | CAJ | H15 | 180.0° | 180.0° |
| CAH | CAX | CAG | CAI | 1.9° | 0.2° |
| CAX | CAH | CAJ | CAZ | 0.9° | 0.0° |
| CAX | CAH | CAJ | H14 | 179.1° | 180.0° |
| CAH | CAX | CAG | H17 | 178.1° | 179.7° |
| CAG | CAX | CAH | CAJ | 2.1° | 0.2° |
| CAX | CAG | CAI | H17 | 180.0° | 179.9° |
| CAX | CAG | CAI | CAZ | 0.6° | 0.0° |
| CAG | CAX | CAH | H15 | 177.9° | 179.7° |
| CAX | CAG | CAI | H16 | 179.4° | 180.0° |
| CAH | CAJ | CAZ | H14 | 180.0° | 180.0° |
| CAH | CAJ | CAZ | CAI | 0.4° | 0.3° |
| CAH | CAJ | CAZ | CA | 177.0° | 179.9° |
| CAG | CAI | CAZ | CAJ | 0.6° | 0.3° |
| CAG | CAI | CAZ | H16 | 180.0° | 180.0° |
| CAG | CAI | CAZ | CA | 177.4° | 179.9° |
| CAJ | CAZ | CAI | CA | 176.8° | 179.8° |
| CAJ | CAZ | CA | N | 7.8° | 139.9° |
| CAJ | CAZ | CA | C | 119.2° | 100.0° |
| CAJ | CAZ | CA | H11 | 125.0° | 19.9° |
| CAZ | CAJ | CAH | H15 | 179.0° | 180.0° |
| CAJ | CAZ | CAI | H16 | 179.4° | 179.7° |
| CAI | CAZ | CA | N | 168.8° | 40.3° |
| CAI | CAZ | CA | C | 64.2° | 79.8° |
| CAI | CAZ | CA | H11 | 51.6° | 160.3° |
| CAI | CAZ | CAJ | H14 | 179.6° | 179.7° |
| CAZ | CAI | CAG | H17 | 179.4° | 180.0° |
| CAZ | CA | N | C | 131.9° | 120.0° |
| CAZ | CA | N | H11 | 117.5° | 120.0° |
| CAZ | CA | C | H11 | 116.5° | 120.0° |
| CAZ | CA | N | CAU | 112.3° | 155.0° |
| CAZ | CA | C | O | 77.7° | 120.0° |
| CAZ | CA | C | NAQ | 107.7° | 60.0° |
| CAZ | CA | N | H10 | 67.8° | 25.0° |
| CA | CAZ | CAJ | H14 | 3.0° | 0.0° |
| CA | CAZ | CAI | H16 | 2.6° | 0.0° |
| N | CA | C | H11 | 111.1° | 120.0° |
| CA | N | CAU | OAB | 11.6° | 0.0° |
| CA | N | CAU | H10 | 180.0° | 180.0° |
| CA | N | CAU | CBB | 171.1° | 180.0° |
| N | CA | C | O | 54.8° | 0.0° |
| N | CA | C | NAQ | 119.9° | 180.0° |
| C | CA | N | CAU | 115.9° | 85.0° |
| CA | C | O | NAQ | 174.1° | 180.0° |
| CA | C | NAQ | OAC | 179.5° | 180.0° |
| C | CA | N | H10 | 64.1° | 95.0° |
| CA | C | NAQ | H12 | 0.5° | 0.0° |
| OAB | CAU | N | CBB | 177.3° | 180.0° |
| OAB | CAU | CBB | CAO | 5.3° | 0.0° |
| OAB | CAU | CBB | CAP | 124.6° | 119.5° |
| OAB | CAU | CBB | H9 | 116.2° | 120.2° |
| OAB | CAU | N | H10 | 168.4° | 180.0° |
| N | CAU | CBB | CAO | 177.3° | 180.0° |
| N | CAU | CBB | CAP | 58.0° | 60.4° |
| N | CAU | CBB | H9 | 61.1° | 59.8° |
| CAU | N | CA | H11 | 5.2° | 35.0° |
| CAU | CBB | CAO | CAP | 119.4° | 119.9° |
| CAU | CBB | CAO | H9 | 121.6° | 120.2° |
| CAU | CBB | CAP | H9 | 119.2° | 120.3° |
| CAU | CBB | CAO | CAM | 70.7° | 176.9° |
| CAU | CBB | CAP | CAN | 66.6° | 176.9° |
| CAU | CBB | CAO | H1 | 49.6° | 63.3° |
| CAU | CBB | CAO | H2 | 169.0° | 56.9° |
| CAU | CBB | CAP | H7 | 173.1° | 56.9° |
| CAU | CBB | CAP | H8 | 53.8° | 63.2° |
| CBB | CAU | N | H10 | 8.8° | 0.0° |
| O | C | NAQ | OAC | 5.0° | 0.0° |
| O | C | CA | H11 | 165.9° | 120.0° |
| O | C | NAQ | H12 | 175.0° | 180.0° |
| C | NAQ | OAC | H12 | 180.0° | 180.0° |
| NAQ | C | CA | H11 | 8.8° | 60.0° |
| C | NAQ | OAC | H13 | 2.2° | 180.0° |
| CAO | CBB | CAP | H9 | 119.2° | 119.8° |
| CBB | CAO | CAM | H1 | 120.2° | 119.9° |
| CBB | CAO | CAM | H2 | 120.3° | 120.0° |
| CAO | CBB | CAP | CAN | 55.0° | 57.0° |
| CBB | CAO | CAM | OAS | 51.9° | 57.6° |
| CBB | CAO | H1 | H2 | 119.2° | 120.2° |
| CBB | CAO | CAM | H3 | 68.9° | 177.6° |
| CBB | CAO | CAM | H4 | 172.7° | 62.4° |
| CAO | CBB | CAP | H7 | 65.3° | 63.0° |
| CAO | CBB | CAP | H8 | 175.3° | 176.9° |
| CAP | CBB | CAO | CAM | 48.7° | 57.0° |
| CBB | CAP | CAN | H7 | 120.3° | 119.9° |
| CBB | CAP | CAN | H8 | 120.3° | 120.0° |
| CBB | CAP | CAN | OAS | 62.1° | 57.6° |
| CAP | CBB | CAO | H1 | 168.9° | 176.8° |
| CAP | CBB | CAO | H2 | 71.6° | 63.0° |
| CBB | CAP | CAN | H5 | 178.0° | 177.6° |
| CBB | CAP | CAN | H6 | 57.8° | 62.4° |
| CBB | CAP | H7 | H8 | 119.0° | 120.1° |
| CAO | CAM | OAS | H3 | 120.8° | 120.0° |
| CAO | CAM | OAS | H4 | 120.8° | 120.0° |
| CAO | CAM | OAS | CAN | 58.0° | 61.1° |
| CAM | CAO | H1 | H2 | 119.2° | 120.1° |
| CAO | CAM | H3 | H4 | 117.5° | 120.0° |
| CAM | CAO | CBB | H9 | 167.7° | 62.9° |
| CAP | CAN | OAS | CAM | 60.9° | 61.1° |
| CAP | CAN | OAS | H5 | 119.9° | 120.0° |
| CAP | CAN | OAS | H6 | 119.9° | 120.0° |
| CAP | CAN | H5 | H6 | 120.2° | 120.0° |
| CAN | CAP | H7 | H8 | 119.0° | 120.1° |
| CAN | CAP | CBB | H9 | 174.2° | 62.9° |
| OAS | CAM | CAO | H1 | 172.1° | 177.5° |
| OAS | CAM | CAO | H2 | 68.4° | 62.4° |
| OAS | CAM | H3 | H4 | 117.4° | 120.0° |
| CAM | OAS | CAN | H5 | 179.2° | 178.9° |
| CAM | OAS | CAN | H6 | 59.1° | 58.9° |
| CAN | OAS | CAM | H3 | 62.8° | 178.9° |
| CAN | OAS | CAM | H4 | 178.9° | 58.9° |
| OAS | CAN | H5 | H6 | 120.2° | 120.0° |
| OAS | CAN | CAP | H7 | 58.2° | 62.3° |
| OAS | CAN | CAP | H8 | 177.6° | 177.6° |
| H1 | CAO | CAM | H3 | 51.3° | 62.5° |
| H1 | CAO | CAM | H4 | 67.0° | 57.5° |
| H1 | CAO | CBB | H9 | 72.0° | 57.0° |
| H2 | CAO | CAM | H3 | 170.8° | 57.6° |
| H2 | CAO | CAM | H4 | 52.4° | 177.6° |
| H2 | CAO | CBB | H9 | 47.5° | 177.1° |
| H5 | CAN | CAP | H7 | 61.7° | 57.7° |
| H5 | CAN | CAP | H8 | 57.6° | 62.4° |
| H6 | CAN | CAP | H7 | 178.1° | 177.7° |
| H6 | CAN | CAP | H8 | 62.5° | 57.6° |
| H7 | CAP | CBB | H9 | 53.9° | 177.2° |
| H8 | CAP | CBB | H9 | 65.5° | 57.1° |
| H10 | N | CA | H11 | 174.8° | 145.0° |
| H12 | NAQ | OAC | H13 | 177.8° | 0.0° |
| H14 | CAJ | CAH | H15 | 0.9° | 0.0° |
| H16 | CAI | CAG | H17 | 0.6° | 0.0° |
