EJO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAB | CAS | sing | 1.53Å | 1.51Å | |
| CAS | NBP | sing | 1.46Å | 1.46Å | |
| OBB | CBI | sing | 1.35Å | 1.37Å | |
| OBB | CBG | sing | 1.34Å | 1.37Å | |
| CAP | CBI | doub | 1.39Å | 1.39Å | Aromatic |
| CAP | CBE | sing | 1.39Å | 1.39Å | Aromatic |
| OAE | CBG | doub | 1.22Å | 1.25Å | |
| NBP | CBE | sing | 1.39Å | 1.40Å | |
| NBP | CAR | sing | 1.47Å | 1.46Å | |
| CBI | CBH | sing | 1.41Å | 1.48Å | Aromatic |
| CBG | CBF | sing | 1.41Å | 1.39Å | |
| CBE | CAM | doub | 1.40Å | 1.39Å | Aromatic |
| CAR | CAA | sing | 1.53Å | 1.51Å | |
| CBF | CAQ | doub | 1.36Å | 1.39Å | |
| CAM | CAN | sing | 1.36Å | 1.39Å | Aromatic |
| CBH | CAQ | sing | 1.46Å | 1.39Å | |
| CBH | CAN | doub | 1.40Å | 1.39Å | Aromatic |
| CBF | H1 | sing | 1.08Å | 1.08Å | |
| CAQ | H2 | sing | 1.08Å | 1.08Å | |
| CAP | H3 | sing | 1.08Å | 1.08Å | |
| CAN | H4 | sing | 1.08Å | 1.08Å | |
| CAM | H5 | sing | 1.08Å | 1.08Å | |
| CAS | H6 | sing | 1.09Å | 1.10Å | |
| CAS | H7 | sing | 1.09Å | 1.10Å | |
| CAB | H8 | sing | 1.09Å | 1.10Å | |
| CAB | H9 | sing | 1.09Å | 1.10Å | |
| CAB | H10 | sing | 1.09Å | 1.10Å | |
| CAR | H11 | sing | 1.09Å | 1.10Å | |
| CAR | H12 | sing | 1.09Å | 1.10Å | |
| CAA | H13 | sing | 1.09Å | 1.10Å | |
| CAA | H14 | sing | 1.09Å | 1.10Å | |
| CAA | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAB | CAS | NBP | 109.5° | 109.5° |
| CAB | CAS | H6 | 109.5° | 109.5° |
| CAB | CAS | H7 | 109.5° | 109.5° |
| CAS | CAB | H8 | 109.5° | 109.5° |
| CAS | CAB | H9 | 109.5° | 109.5° |
| CAS | CAB | H10 | 109.5° | 109.4° |
| CAS | NBP | CBE | 120.6° | 120.0° |
| CAS | NBP | CAR | 118.7° | 120.0° |
| NBP | CAS | H6 | 109.5° | 109.5° |
| NBP | CAS | H7 | 109.5° | 109.5° |
| CBI | OBB | CBG | 120.1° | 121.5° |
| OBB | CBI | CAP | 121.4° | 120.8° |
| OBB | CBI | CBH | 119.4° | 119.8° |
| OBB | CBG | OAE | 119.4° | 119.2° |
| OBB | CBG | CBF | 121.2° | 121.7° |
| CBI | CAP | CBE | 119.7° | 119.8° |
| CAP | CBI | CBH | 119.2° | 119.4° |
| CBI | CAP | H3 | 120.1° | 120.0° |
| CAP | CBE | NBP | 119.5° | 119.8° |
| CAP | CBE | CAM | 121.0° | 120.5° |
| CBE | CAP | H3 | 120.2° | 120.1° |
| OAE | CBG | CBF | 119.4° | 119.1° |
| CBE | NBP | CAR | 120.7° | 120.0° |
| NBP | CBE | CAM | 119.5° | 119.8° |
| NBP | CAR | CAA | 109.5° | 109.5° |
| NBP | CAR | H11 | 109.5° | 109.4° |
| NBP | CAR | H12 | 109.4° | 109.4° |
| CBI | CBH | CAQ | 119.0° | 119.0° |
| CBI | CBH | CAN | 119.3° | 120.0° |
| CBG | CBF | CAQ | 121.2° | 119.9° |
| CBG | CBF | H1 | 119.4° | 120.1° |
| CBE | CAM | CAN | 121.4° | 120.4° |
| CBE | CAM | H5 | 119.3° | 119.8° |
| CAA | CAR | H11 | 109.4° | 109.5° |
| CAA | CAR | H12 | 109.5° | 109.5° |
| CAR | CAA | H13 | 109.5° | 109.5° |
| CAR | CAA | H14 | 109.4° | 109.5° |
| CAR | CAA | H15 | 109.5° | 109.4° |
| CBF | CAQ | CBH | 119.0° | 118.2° |
| CAQ | CBF | H1 | 119.4° | 120.0° |
| CBF | CAQ | H2 | 120.5° | 120.9° |
| CAM | CAN | CBH | 119.4° | 119.9° |
| CAM | CAN | H4 | 120.3° | 120.0° |
| CAN | CAM | H5 | 119.3° | 119.8° |
| CAQ | CBH | CAN | 121.7° | 121.0° |
| CBH | CAQ | H2 | 120.5° | 120.9° |
| CBH | CAN | H4 | 120.3° | 120.1° |
| H6 | CAS | H7 | 109.5° | 109.4° |
| H8 | CAB | H9 | 109.4° | 109.5° |
| H8 | CAB | H10 | 109.5° | 109.5° |
| H9 | CAB | H10 | 109.5° | 109.5° |
| H11 | CAR | H12 | 109.5° | 109.5° |
| H13 | CAA | H14 | 109.4° | 109.5° |
| H13 | CAA | H15 | 109.4° | 109.5° |
| H14 | CAA | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAB | CAS | NBP | H6 | 120.0° | 120.0° |
| CAB | CAS | NBP | H7 | 120.0° | 120.0° |
| CAB | CAS | NBP | CBE | 51.8° | 90.0° |
| CAB | CAS | NBP | CAR | 128.2° | 90.0° |
| CAB | CAS | H6 | H7 | 120.0° | 120.0° |
| CAS | CAB | H8 | H9 | 120.0° | 120.0° |
| CAS | CAB | H8 | H10 | 120.0° | 120.0° |
| CAS | CAB | H9 | H10 | 120.0° | 119.9° |
| CAS | NBP | CBE | CAP | 32.4° | 0.0° |
| CAS | NBP | CBE | CAR | 180.0° | 180.0° |
| CAS | NBP | CBE | CAM | 147.6° | 179.9° |
| CAS | NBP | CAR | CAA | 68.8° | 90.0° |
| NBP | CAS | H6 | H7 | 120.0° | 120.0° |
| NBP | CAS | CAB | H8 | 180.0° | 180.0° |
| NBP | CAS | CAB | H9 | 60.0° | 60.0° |
| NBP | CAS | CAB | H10 | 60.0° | 60.0° |
| CAS | NBP | CAR | H11 | 51.2° | 30.0° |
| CAS | NBP | CAR | H12 | 171.2° | 150.0° |
| OBB | CBI | CAP | CBH | 180.0° | 179.7° |
| OBB | CBI | CAP | CBE | 180.0° | 180.0° |
| CBI | OBB | CBG | OAE | 180.0° | 180.0° |
| CBI | OBB | CBG | CBF | 0.0° | 0.0° |
| OBB | CBI | CBH | CAQ | 0.0° | 0.5° |
| OBB | CBI | CBH | CAN | 180.0° | 180.0° |
| OBB | CBI | CAP | H3 | 0.0° | 0.0° |
| CBG | OBB | CBI | CAP | 179.9° | 180.0° |
| OBB | CBG | OAE | CBF | 179.9° | 180.0° |
| CBG | OBB | CBI | CBH | 0.0° | 0.2° |
| OBB | CBG | CBF | CAQ | 0.0° | 0.0° |
| OBB | CBG | CBF | H1 | 180.0° | 179.7° |
| CBI | CAP | CBE | H3 | 180.0° | 180.0° |
| CBI | CAP | CBE | NBP | 180.0° | 180.0° |
| CBI | CAP | CBE | CAM | 0.0° | 0.1° |
| CAP | CBI | CBH | CAQ | 180.0° | 179.8° |
| CAP | CBI | CBH | CAN | 0.1° | 0.3° |
| CAP | CBE | NBP | CAM | 180.0° | 179.9° |
| CAP | CBE | NBP | CAR | 147.6° | 180.0° |
| CBE | CAP | CBI | CBH | 0.0° | 0.3° |
| CAP | CBE | CAM | CAN | 0.0° | 0.1° |
| CAP | CBE | CAM | H5 | 180.0° | 179.9° |
| OAE | CBG | CBF | CAQ | 179.9° | 180.0° |
| OAE | CBG | CBF | H1 | 0.1° | 0.2° |
| CBE | NBP | CAR | CAA | 111.3° | 90.0° |
| NBP | CBE | CAM | CAN | 180.0° | 179.7° |
| NBP | CBE | CAP | H3 | 0.1° | 0.1° |
| NBP | CBE | CAM | H5 | 0.0° | 0.1° |
| CBE | NBP | CAS | H6 | 171.8° | 150.0° |
| CBE | NBP | CAS | H7 | 68.2° | 30.0° |
| CBE | NBP | CAR | H11 | 128.7° | 150.0° |
| CBE | NBP | CAR | H12 | 8.7° | 30.0° |
| CAR | NBP | CBE | CAM | 32.5° | 0.1° |
| NBP | CAR | CAA | H11 | 120.0° | 120.0° |
| NBP | CAR | CAA | H12 | 120.0° | 120.0° |
| CAR | NBP | CAS | H6 | 8.2° | 30.0° |
| CAR | NBP | CAS | H7 | 111.7° | 150.0° |
| NBP | CAR | H11 | H12 | 120.0° | 120.0° |
| NBP | CAR | CAA | H13 | 180.0° | 60.0° |
| NBP | CAR | CAA | H14 | 60.0° | 60.0° |
| NBP | CAR | CAA | H15 | 60.0° | 180.0° |
| CBI | CBH | CAQ | CBF | 0.1° | 0.5° |
| CBI | CBH | CAN | CAM | 0.1° | 0.0° |
| CBI | CBH | CAQ | CAN | 179.9° | 179.5° |
| CBI | CBH | CAQ | H2 | 179.9° | 179.5° |
| CBH | CBI | CAP | H3 | 179.9° | 179.7° |
| CBI | CBH | CAN | H4 | 179.9° | 179.9° |
| CBG | CBF | CAQ | H1 | 180.0° | 179.7° |
| CBG | CBF | CAQ | CBH | 0.0° | 0.3° |
| CBG | CBF | CAQ | H2 | 180.0° | 179.8° |
| CBE | CAM | CAN | H5 | 180.0° | 179.8° |
| CBE | CAM | CAN | CBH | 0.0° | 0.2° |
| CAM | CBE | CAP | H3 | 180.0° | 179.9° |
| CBE | CAM | CAN | H4 | 179.9° | 179.8° |
| CAA | CAR | H11 | H12 | 120.0° | 120.1° |
| CAR | CAA | H13 | H14 | 120.0° | 120.0° |
| CAR | CAA | H13 | H15 | 120.0° | 120.0° |
| CAR | CAA | H14 | H15 | 120.0° | 119.9° |
| CBF | CAQ | CBH | H2 | 180.0° | 180.0° |
| CBF | CAQ | CBH | CAN | 180.0° | 180.0° |
| CAM | CAN | CBH | CAQ | 180.0° | 179.5° |
| CAM | CAN | CBH | H4 | 180.0° | 179.9° |
| CBH | CAQ | CBF | H1 | 179.9° | 180.0° |
| CAQ | CBH | CAN | H4 | 0.0° | 0.6° |
| CAN | CBH | CAQ | H2 | 0.0° | 0.0° |
| CBH | CAN | CAM | H5 | 180.0° | 180.0° |
| H1 | CBF | CAQ | H2 | 0.1° | 0.0° |
| H4 | CAN | CAM | H5 | 0.1° | 0.1° |
| H6 | CAS | CAB | H8 | 60.0° | 60.0° |
| H6 | CAS | CAB | H9 | 60.0° | NaN° |
| H6 | CAS | CAB | H10 | NaN° | 60.1° |
| H7 | CAS | CAB | H8 | 60.0° | 60.0° |
| H7 | CAS | CAB | H9 | 180.0° | 60.1° |
| H7 | CAS | CAB | H10 | 60.0° | 180.0° |
| H8 | CAB | H9 | H10 | 120.0° | 120.0° |
| H11 | CAR | CAA | H13 | 60.0° | 180.0° |
| H11 | CAR | CAA | H14 | 180.0° | 59.9° |
| H11 | CAR | CAA | H15 | 60.0° | 60.0° |
| H12 | CAR | CAA | H13 | 60.0° | 60.0° |
| H12 | CAR | CAA | H14 | 60.0° | NaN° |
| H12 | CAR | CAA | H15 | 180.0° | 60.0° |
| H13 | CAA | H14 | H15 | 120.0° | 120.0° |
