4E3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAG | CAI | doub | 1.36Å | 1.37Å | Aromatic |
| CAG | CAN | sing | 1.39Å | 1.39Å | Aromatic |
| CAI | CAQ | sing | 1.41Å | 1.41Å | Aromatic |
| I | CAN | sing | 2.10Å | 2.13Å | |
| CAN | CAJ | doub | 1.36Å | 1.39Å | Aromatic |
| CAQ | NAK | doub | 1.33Å | 1.38Å | Aromatic |
| CAQ | CAR | sing | 1.42Å | 1.40Å | Aromatic |
| NAK | CAP | sing | 1.32Å | 1.46Å | Aromatic |
| OAA | CAM | doub | 1.21Å | 1.32Å | |
| CAJ | CAR | sing | 1.40Å | 1.39Å | Aromatic |
| CAR | CAU | doub | 1.41Å | 1.41Å | Aromatic |
| CAP | CAM | sing | 1.48Å | 1.28Å | |
| CAP | CAV | doub | 1.41Å | 1.48Å | Aromatic |
| CAM | OAB | sing | 1.35Å | 1.29Å | |
| CAU | CAV | sing | 1.40Å | 1.37Å | Aromatic |
| CAU | NAL | sing | 1.37Å | 1.34Å | Aromatic |
| CAV | CAS | sing | 1.47Å | 1.43Å | Aromatic |
| NAL | CAT | sing | 1.38Å | 1.38Å | Aromatic |
| CAS | CAT | doub | 1.40Å | 1.43Å | Aromatic |
| CAS | CAH | sing | 1.39Å | 1.42Å | Aromatic |
| CAT | CAO | sing | 1.39Å | 1.40Å | Aromatic |
| CAH | CAE | doub | 1.38Å | 1.41Å | Aromatic |
| CAO | BRA | sing | 1.89Å | 1.93Å | |
| CAO | CAF | doub | 1.38Å | 1.38Å | Aromatic |
| CAE | CAF | sing | 1.39Å | 1.40Å | Aromatic |
| OAB | H1 | sing | 0.97Å | 0.95Å | |
| CAI | H2 | sing | 1.08Å | 1.08Å | |
| CAG | H3 | sing | 1.08Å | 1.08Å | |
| CAJ | H4 | sing | 1.08Å | 1.08Å | |
| CAH | H5 | sing | 1.08Å | 1.08Å | |
| CAE | H6 | sing | 1.08Å | 1.08Å | |
| CAF | H7 | sing | 1.08Å | 1.08Å | |
| NAL | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAI | CAG | CAN | 118.1° | 121.1° |
| CAG | CAI | CAQ | 121.0° | 119.8° |
| CAG | CAI | H2 | 119.5° | 120.1° |
| CAI | CAG | H3 | 121.0° | 119.5° |
| CAG | CAN | I | 117.3° | 119.6° |
| CAG | CAN | CAJ | 121.5° | 120.8° |
| CAN | CAG | H3 | 121.0° | 119.5° |
| CAI | CAQ | NAK | 120.8° | 120.6° |
| CAI | CAQ | CAR | 121.0° | 118.9° |
| CAQ | CAI | H2 | 119.5° | 120.0° |
| I | CAN | CAJ | 120.9° | 119.6° |
| CAN | CAJ | CAR | 120.8° | 119.7° |
| CAN | CAJ | H4 | 119.6° | 120.1° |
| NAK | CAQ | CAR | 118.2° | 120.5° |
| CAQ | NAK | CAP | 114.1° | 121.9° |
| CAQ | CAR | CAJ | 117.6° | 119.7° |
| CAQ | CAR | CAU | 123.9° | 119.0° |
| NAK | CAP | CAM | 107.1° | 119.4° |
| NAK | CAP | CAV | 129.6° | 121.1° |
| OAA | CAM | CAP | 112.1° | 120.0° |
| OAA | CAM | OAB | 139.7° | 120.0° |
| CAJ | CAR | CAU | 118.5° | 121.3° |
| CAR | CAJ | H4 | 119.6° | 120.1° |
| CAR | CAU | CAV | 125.3° | 117.8° |
| CAR | CAU | NAL | 123.8° | 133.4° |
| CAM | CAP | CAV | 123.3° | 119.5° |
| CAP | CAM | OAB | 105.6° | 120.0° |
| CAP | CAV | CAU | 107.7° | 119.6° |
| CAP | CAV | CAS | 146.5° | 134.0° |
| CAM | OAB | H1 | 109.5° | 117.0° |
| CAV | CAU | NAL | 110.8° | 108.8° |
| CAU | CAV | CAS | 105.7° | 106.4° |
| CAU | NAL | CAT | 110.6° | 110.3° |
| CAU | NAL | H8 | 124.7° | 124.8° |
| CAV | CAS | CAT | 107.7° | 106.3° |
| CAV | CAS | CAH | 135.9° | 133.7° |
| NAL | CAT | CAS | 105.2° | 108.2° |
| NAL | CAT | CAO | 130.1° | 132.5° |
| CAT | NAL | H8 | 124.7° | 124.8° |
| CAT | CAS | CAH | 116.4° | 120.0° |
| CAS | CAT | CAO | 124.7° | 119.3° |
| CAS | CAH | CAE | 118.0° | 119.8° |
| CAS | CAH | H5 | 121.0° | 120.1° |
| CAT | CAO | BRA | 119.4° | 120.0° |
| CAT | CAO | CAF | 118.1° | 120.0° |
| CAH | CAE | CAF | 123.7° | 120.3° |
| CAE | CAH | H5 | 121.0° | 120.1° |
| CAH | CAE | H6 | 118.2° | 119.9° |
| BRA | CAO | CAF | 122.5° | 120.0° |
| CAO | CAF | CAE | 119.0° | 120.6° |
| CAO | CAF | H7 | 120.5° | 119.7° |
| CAF | CAE | H6 | 118.2° | 119.8° |
| CAE | CAF | H7 | 120.5° | 119.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAI | CAG | CAN | H3 | 180.0° | 180.0° |
| CAG | CAI | CAQ | H2 | 180.0° | 179.9° |
| CAI | CAG | CAN | I | 177.2° | 180.0° |
| CAI | CAG | CAN | CAJ | 3.6° | 0.1° |
| CAG | CAI | CAQ | NAK | 179.6° | 180.0° |
| CAG | CAI | CAQ | CAR | 0.2° | 0.0° |
| CAN | CAG | CAI | CAQ | 1.9° | 0.1° |
| CAG | CAN | I | CAJ | 173.6° | 179.9° |
| CAG | CAN | CAJ | CAR | 3.6° | 0.1° |
| CAN | CAG | CAI | H2 | 178.1° | 180.0° |
| CAG | CAN | CAJ | H4 | 176.4° | 180.0° |
| CAI | CAQ | NAK | CAR | 179.4° | 180.0° |
| CAI | CAQ | NAK | CAP | 172.2° | 179.9° |
| CAI | CAQ | CAR | CAJ | 0.1° | 0.0° |
| CAI | CAQ | CAR | CAU | 179.1° | 180.0° |
| CAQ | CAI | CAG | H3 | 178.1° | 180.0° |
| I | CAN | CAJ | CAR | 176.9° | 180.0° |
| I | CAN | CAG | H3 | 2.8° | 0.0° |
| I | CAN | CAJ | H4 | 3.1° | 0.0° |
| CAN | CAJ | CAR | CAQ | 1.7° | 0.1° |
| CAN | CAJ | CAR | H4 | 180.0° | 179.9° |
| CAN | CAJ | CAR | CAU | 177.4° | 180.0° |
| CAJ | CAN | CAG | H3 | 176.4° | 179.9° |
| NAK | CAQ | CAR | CAJ | 179.5° | 180.0° |
| NAK | CAQ | CAR | CAU | 0.4° | 0.0° |
| CAQ | NAK | CAP | CAM | 170.0° | 180.0° |
| CAQ | NAK | CAP | CAV | 11.8° | 0.4° |
| NAK | CAQ | CAI | H2 | 0.5° | 0.0° |
| CAR | CAQ | NAK | CAP | 8.4° | 0.1° |
| CAQ | CAR | CAJ | CAU | 179.2° | 180.0° |
| CAQ | CAR | CAU | CAV | 8.7° | 0.2° |
| CAQ | CAR | CAU | NAL | 174.5° | 180.0° |
| CAR | CAQ | CAI | H2 | 179.8° | 179.9° |
| CAQ | CAR | CAJ | H4 | 178.3° | 180.0° |
| NAK | CAP | CAM | OAA | 4.5° | 104.1° |
| NAK | CAP | CAM | CAV | 178.3° | 179.7° |
| NAK | CAP | CAM | OAB | 160.8° | 75.7° |
| NAK | CAP | CAV | CAU | 4.6° | 0.5° |
| NAK | CAP | CAV | CAS | 169.6° | 179.6° |
| OAA | CAM | CAP | OAB | 165.3° | 179.8° |
| OAA | CAM | CAP | CAV | 173.8° | 75.6° |
| OAA | CAM | OAB | H1 | 0.0° | 0.1° |
| CAJ | CAR | CAU | CAV | 172.2° | 179.9° |
| CAJ | CAR | CAU | NAL | 4.6° | 0.1° |
| CAR | CAU | CAV | CAP | 5.7° | 0.4° |
| CAR | CAU | CAV | NAL | 177.1° | 179.8° |
| CAR | CAU | CAV | CAS | 177.6° | 179.7° |
| CAR | CAU | NAL | CAT | 177.6° | 179.4° |
| CAU | CAR | CAJ | H4 | 2.5° | 0.0° |
| CAR | CAU | NAL | H8 | 2.4° | 0.1° |
| CAM | CAP | CAV | CAU | 177.4° | 179.8° |
| CAM | CAP | CAV | CAS | 8.3° | 0.0° |
| CAP | CAM | OAB | H1 | 158.7° | 179.8° |
| CAV | CAP | CAM | OAB | 20.9° | 104.6° |
| CAP | CAV | CAU | CAS | 176.7° | 179.9° |
| CAP | CAV | CAU | NAL | 177.2° | 179.7° |
| CAP | CAV | CAS | CAT | 174.6° | 180.0° |
| CAP | CAV | CAS | CAH | 4.5° | 0.1° |
| CAV | CAU | NAL | CAT | 0.4° | 0.4° |
| CAU | CAV | CAS | CAT | 0.3° | 0.2° |
| CAU | CAV | CAS | CAH | 178.9° | 179.7° |
| CAV | CAU | NAL | H8 | 179.6° | 179.9° |
| NAL | CAU | CAV | CAS | 0.4° | 0.1° |
| CAU | NAL | CAT | H8 | 180.0° | 179.5° |
| CAU | NAL | CAT | CAS | 0.2° | 0.5° |
| CAU | NAL | CAT | CAO | 178.8° | 180.0° |
| CAV | CAS | CAT | NAL | 0.1° | 0.4° |
| CAV | CAS | CAT | CAH | 179.4° | 179.9° |
| CAV | CAS | CAT | CAO | 178.7° | 180.0° |
| CAV | CAS | CAH | CAE | 177.7° | 180.0° |
| CAV | CAS | CAH | H5 | 2.3° | 0.1° |
| NAL | CAT | CAS | CAO | 178.7° | 179.5° |
| NAL | CAT | CAS | CAH | 179.3° | 179.5° |
| NAL | CAT | CAO | BRA | 0.6° | 0.6° |
| NAL | CAT | CAO | CAF | 178.3° | 179.4° |
| CAT | CAS | CAH | CAE | 1.4° | 0.1° |
| CAS | CAT | CAO | BRA | 177.8° | 180.0° |
| CAS | CAT | CAO | CAF | 3.4° | 0.0° |
| CAT | CAS | CAH | H5 | 178.5° | 180.0° |
| CAS | CAT | NAL | H8 | 179.8° | 180.0° |
| CAH | CAS | CAT | CAO | 2.0° | 0.0° |
| CAS | CAH | CAE | H5 | 180.0° | 179.9° |
| CAS | CAH | CAE | CAF | 3.6° | 0.1° |
| CAS | CAH | CAE | H6 | 176.4° | 179.9° |
| CAT | CAO | BRA | CAF | 178.8° | 180.0° |
| CAT | CAO | CAF | CAE | 1.2° | 0.0° |
| CAT | CAO | CAF | H7 | 178.8° | 180.0° |
| CAO | CAT | NAL | H8 | 1.2° | 0.5° |
| CAH | CAE | CAF | CAO | 2.3° | 0.1° |
| CAH | CAE | CAF | H6 | 180.0° | 180.0° |
| CAH | CAE | CAF | H7 | 177.7° | 180.0° |
| BRA | CAO | CAF | CAE | 180.0° | 180.0° |
| BRA | CAO | CAF | H7 | 0.0° | 0.0° |
| CAO | CAF | CAE | H7 | 180.0° | 180.0° |
| CAO | CAF | CAE | H6 | 177.8° | 180.0° |
| CAF | CAE | CAH | H5 | 176.4° | 180.0° |
| H2 | CAI | CAG | H3 | 1.8° | 0.1° |
| H5 | CAH | CAE | H6 | 3.6° | 0.1° |
| H6 | CAE | CAF | H7 | 2.2° | 0.0° |
