C3E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAR | CAQ | sing | 1.53Å | 1.52Å | |
| CAR | CBF | sing | 1.53Å | 1.54Å | |
| CAQ | CBF | sing | 1.53Å | 1.53Å | |
| NAA | CAE | trip | 1.14Å | 1.22Å | |
| CAE | CBF | sing | 1.47Å | 1.49Å | |
| CBF | NAU | sing | 1.47Å | 1.47Å | |
| O | C | doub | 1.21Å | 1.22Å | |
| NAU | C | sing | 1.35Å | 1.35Å | |
| C | CA | sing | 1.51Å | 1.40Å | |
| CAK | CAI | doub | 1.38Å | 1.40Å | Aromatic |
| CAK | CBD | sing | 1.40Å | 1.40Å | Aromatic |
| CAI | CAH | sing | 1.39Å | 1.40Å | Aromatic |
| CA | N | sing | 1.46Å | 1.49Å | |
| CA | CB | sing | 1.53Å | 1.55Å | |
| N | CAX | sing | 1.37Å | 1.41Å | |
| CAX | OAB | doub | 1.22Å | 1.23Å | |
| CAX | CBD | sing | 1.47Å | 1.40Å | |
| CBD | CBC | doub | 1.40Å | 1.40Å | Aromatic |
| CAH | CAJ | doub | 1.38Å | 1.40Å | Aromatic |
| CB | CG | sing | 1.51Å | 1.40Å | |
| CBC | CAJ | sing | 1.38Å | 1.40Å | Aromatic |
| CBC | OAW | sing | 1.35Å | 1.37Å | |
| CG | CD1 | doub | 1.38Å | 1.40Å | Aromatic |
| CG | CD2 | sing | 1.38Å | 1.40Å | Aromatic |
| OAW | CAP | sing | 1.43Å | 1.44Å | |
| CD1 | CAM | sing | 1.38Å | 1.39Å | Aromatic |
| CD2 | CAZ | doub | 1.38Å | 1.40Å | Aromatic |
| CAP | CAG | sing | 1.51Å | 1.40Å | |
| CAM | CBB | doub | 1.39Å | 1.39Å | Aromatic |
| CAZ | CBB | sing | 1.39Å | 1.39Å | Aromatic |
| CAZ | CL1 | sing | 1.74Å | 1.79Å | |
| CAG | CAF | doub | 1.31Å | 1.40Å | |
| CBB | OAV | sing | 1.36Å | 1.37Å | |
| CAF | CAO | sing | 1.50Å | 1.40Å | |
| OAV | CAO | sing | 1.43Å | 1.43Å | |
| CD2 | H1 | sing | 1.08Å | 1.08Å | |
| CB | H2 | sing | 1.09Å | 1.10Å | |
| CB | H3 | sing | 1.09Å | 1.10Å | |
| CD1 | H4 | sing | 1.08Å | 1.08Å | |
| CAM | H5 | sing | 1.08Å | 1.08Å | |
| CAO | H6 | sing | 1.09Å | 1.10Å | |
| CAO | H7 | sing | 1.09Å | 1.10Å | |
| CAF | H8 | sing | 1.08Å | 1.08Å | |
| CAG | H9 | sing | 1.08Å | 1.08Å | |
| CAP | H10 | sing | 1.09Å | 1.10Å | |
| CAP | H11 | sing | 1.09Å | 1.10Å | |
| CAJ | H12 | sing | 1.08Å | 1.08Å | |
| CAH | H13 | sing | 1.08Å | 1.08Å | |
| CAI | H14 | sing | 1.08Å | 1.08Å | |
| CAK | H15 | sing | 1.08Å | 1.08Å | |
| N | H16 | sing | 0.97Å | 1.00Å | |
| CA | H17 | sing | 1.09Å | 1.10Å | |
| NAU | H18 | sing | 0.97Å | 1.00Å | |
| CAQ | H19 | sing | 1.09Å | 1.10Å | |
| CAQ | H20 | sing | 1.09Å | 1.10Å | |
| CAR | H21 | sing | 1.09Å | 1.10Å | |
| CAR | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAQ | CAR | CBF | 60.0° | 60.0° |
| CAR | CAQ | CBF | 60.6° | 60.0° |
| CAR | CAQ | H19 | 119.9° | 117.5° |
| CAR | CAQ | H20 | 119.9° | 117.4° |
| CAQ | CAR | H21 | 120.0° | 117.5° |
| CAQ | CAR | H22 | 120.0° | 117.5° |
| CAR | CBF | CAQ | 59.4° | 60.0° |
| CAR | CBF | CAE | 122.8° | 117.5° |
| CAR | CBF | NAU | 119.5° | 117.4° |
| CBF | CAR | H21 | 120.0° | 117.5° |
| CBF | CAR | H22 | 120.0° | 117.5° |
| CAQ | CBF | CAE | 114.7° | 117.6° |
| CAQ | CBF | NAU | 115.5° | 117.5° |
| CBF | CAQ | H19 | 119.9° | 117.5° |
| CBF | CAQ | H20 | 119.9° | 117.5° |
| NAA | CAE | CBF | 174.8° | 180.0° |
| CAE | CBF | NAU | 113.3° | 115.6° |
| CBF | NAU | C | 123.2° | 120.0° |
| CBF | NAU | H18 | 118.4° | 120.0° |
| O | C | NAU | 124.1° | 120.1° |
| O | C | CA | 120.3° | 120.0° |
| NAU | C | CA | 115.6° | 119.9° |
| C | NAU | H18 | 118.4° | 120.0° |
| C | CA | N | 108.5° | 109.5° |
| C | CA | CB | 111.9° | 109.3° |
| C | CA | H17 | 109.2° | 109.6° |
| CAI | CAK | CBD | 120.7° | 119.7° |
| CAK | CAI | CAH | 119.8° | 120.5° |
| CAK | CAI | H14 | 120.1° | 119.7° |
| CAI | CAK | H15 | 119.6° | 120.2° |
| CAK | CBD | CAX | 120.4° | 121.3° |
| CAK | CBD | CBC | 119.2° | 119.7° |
| CBD | CAK | H15 | 119.7° | 120.1° |
| CAI | CAH | CAJ | 120.0° | 120.3° |
| CAI | CAH | H13 | 120.0° | 119.9° |
| CAH | CAI | H14 | 120.1° | 119.8° |
| N | CA | CB | 111.9° | 109.4° |
| CA | N | CAX | 121.6° | 114.0° |
| CA | N | H16 | 119.2° | 123.0° |
| N | CA | H17 | 108.0° | 109.5° |
| CA | CB | CG | 110.3° | 109.8° |
| CA | CB | H2 | 109.3° | 109.4° |
| CA | CB | H3 | 109.3° | 109.4° |
| CB | CA | H17 | 107.3° | 109.5° |
| N | CAX | OAB | 119.7° | 120.0° |
| N | CAX | CBD | 120.4° | 120.1° |
| CAX | N | H16 | 119.2° | 123.1° |
| OAB | CAX | CBD | 119.9° | 120.0° |
| CAX | CBD | CBC | 120.4° | 119.1° |
| CBD | CBC | CAJ | 120.3° | 119.7° |
| CBD | CBC | OAW | 115.5° | 118.6° |
| CAH | CAJ | CBC | 120.0° | 120.1° |
| CAH | CAJ | H12 | 120.0° | 120.0° |
| CAJ | CAH | H13 | 120.0° | 119.9° |
| CB | CG | CD1 | 120.0° | 120.4° |
| CB | CG | CD2 | 121.1° | 119.4° |
| CG | CB | H2 | 109.3° | 109.4° |
| CG | CB | H3 | 109.3° | 109.4° |
| CAJ | CBC | OAW | 124.2° | 121.7° |
| CBC | CAJ | H12 | 120.0° | 119.9° |
| CBC | OAW | CAP | 120.1° | 118.6° |
| CD1 | CG | CD2 | 118.9° | 120.2° |
| CG | CD1 | CAM | 120.9° | 120.3° |
| CG | CD1 | H4 | 119.6° | 119.9° |
| CG | CD2 | CAZ | 120.8° | 119.7° |
| CG | CD2 | H1 | 119.6° | 120.1° |
| OAW | CAP | CAG | 108.0° | 108.4° |
| OAW | CAP | H10 | 109.8° | 109.7° |
| OAW | CAP | H11 | 109.8° | 109.7° |
| CD1 | CAM | CBB | 119.8° | 119.8° |
| CAM | CD1 | H4 | 119.6° | 119.9° |
| CD1 | CAM | H5 | 120.1° | 120.1° |
| CD2 | CAZ | CBB | 119.3° | 120.2° |
| CD2 | CAZ | CL1 | 120.4° | 119.9° |
| CAZ | CD2 | H1 | 119.6° | 120.2° |
| CAP | CAG | CAF | 119.0° | 119.3° |
| CAP | CAG | H9 | 120.5° | 120.0° |
| CAG | CAP | H10 | 109.8° | 109.7° |
| CAG | CAP | H11 | 109.8° | 109.7° |
| CAM | CBB | CAZ | 120.3° | 119.8° |
| CAM | CBB | OAV | 123.3° | 120.1° |
| CBB | CAM | H5 | 120.1° | 120.1° |
| CBB | CAZ | CL1 | 120.3° | 119.9° |
| CAZ | CBB | OAV | 116.3° | 120.1° |
| CAG | CAF | CAO | 122.7° | 120.4° |
| CAG | CAF | H8 | 118.7° | 120.1° |
| CAF | CAG | H9 | 120.5° | 120.6° |
| CBB | OAV | CAO | 117.3° | 117.9° |
| CAF | CAO | OAV | 106.8° | 109.2° |
| CAF | CAO | H6 | 110.1° | 109.5° |
| CAF | CAO | H7 | 110.1° | 109.5° |
| CAO | CAF | H8 | 118.7° | 119.5° |
| OAV | CAO | H6 | 110.1° | 109.5° |
| OAV | CAO | H7 | 110.1° | 109.6° |
| H2 | CB | H3 | 109.5° | 109.5° |
| H6 | CAO | H7 | 109.5° | 109.5° |
| H10 | CAP | H11 | 109.5° | 109.6° |
| H19 | CAQ | H20 | 109.5° | 115.6° |
| H21 | CAR | H22 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAQ | CAR | CBF | H21 | 109.5° | 107.5° |
| CAQ | CAR | CBF | H22 | 109.5° | 107.4° |
| CAR | CAQ | CBF | H19 | 109.6° | 107.5° |
| CAR | CAQ | CBF | H20 | 109.6° | 107.4° |
| CAR | CAQ | CBF | CAE | 114.8° | 107.5° |
| CAQ | CAR | CBF | NAU | 103.9° | 107.5° |
| CAR | CAQ | H19 | H20 | 144.4° | 145.6° |
| CAQ | CAR | H21 | H22 | 144.7° | 145.7° |
| CAR | CBF | CAE | NAA | 173.9° | 81.6° |
| CAR | CBF | CAE | NAU | 156.2° | 145.6° |
| CAR | CBF | NAU | C | 75.2° | 111.3° |
| CAR | CBF | NAU | H18 | 104.8° | 68.8° |
| CBF | CAR | H21 | H22 | 144.7° | 145.7° |
| CAQ | CBF | CAE | NAA | 105.6° | 12.9° |
| CAQ | CBF | CAE | NAU | 135.5° | 145.7° |
| CAQ | CBF | NAU | C | 143.0° | 179.9° |
| CAQ | CBF | NAU | H18 | 37.0° | 0.2° |
| CBF | CAQ | H19 | H20 | 144.4° | 145.7° |
| NAA | CAE | CBF | NAU | 29.9° | 132.8° |
| CAE | CBF | NAU | C | 81.8° | 34.3° |
| CAE | CBF | NAU | H18 | 98.2° | 145.6° |
| CAE | CBF | CAQ | H19 | 5.2° | 145.0° |
| CAE | CBF | CAQ | H20 | 135.5° | 0.1° |
| CAE | CBF | CAR | H21 | 149.1° | 0.1° |
| CAE | CBF | CAR | H22 | 8.0° | 145.0° |
| CBF | NAU | C | O | 1.3° | 0.0° |
| CBF | NAU | C | H18 | 180.0° | 179.9° |
| CBF | NAU | C | CA | 179.4° | 180.0° |
| NAU | CBF | CAQ | H19 | 139.7° | 0.0° |
| NAU | CBF | CAQ | H20 | 1.0° | 145.1° |
| NAU | CBF | CAR | H21 | 5.6° | 145.0° |
| NAU | CBF | CAR | H22 | 146.7° | 0.1° |
| O | C | NAU | CA | 178.1° | 180.0° |
| O | C | CA | N | 43.4° | 20.0° |
| O | C | CA | CB | 80.5° | 99.8° |
| O | C | CA | H17 | 160.9° | 140.2° |
| O | C | NAU | H18 | 178.7° | 180.0° |
| NAU | C | CA | N | 134.8° | 160.0° |
| NAU | C | CA | CB | 101.3° | 80.2° |
| NAU | C | CA | H17 | 17.3° | 39.8° |
| C | CA | N | CB | 123.9° | 119.8° |
| C | CA | N | H17 | 118.2° | 120.2° |
| C | CA | CB | H17 | 119.7° | 120.1° |
| C | CA | N | CAX | 105.2° | 157.7° |
| C | CA | CB | CG | 177.7° | 161.5° |
| C | CA | CB | H2 | 57.5° | 41.5° |
| C | CA | CB | H3 | 62.2° | 78.4° |
| C | CA | N | H16 | 74.8° | 22.3° |
| CA | C | NAU | H18 | 0.6° | 0.0° |
| CAI | CAK | CBD | H15 | 180.0° | 179.9° |
| CAK | CAI | CAH | H14 | 180.0° | 180.0° |
| CAI | CAK | CBD | CAX | 179.5° | 178.5° |
| CAI | CAK | CBD | CBC | 1.0° | 1.2° |
| CAK | CAI | CAH | CAJ | 0.0° | 0.8° |
| CAK | CAI | CAH | H13 | 180.0° | 179.3° |
| CBD | CAK | CAI | CAH | 0.3° | 0.1° |
| CAK | CBD | CAX | N | 75.3° | 9.0° |
| CAK | CBD | CAX | OAB | 106.3° | 171.1° |
| CAK | CBD | CAX | CBC | 178.5° | 179.7° |
| CAK | CBD | CBC | CAJ | 1.5° | 1.8° |
| CAK | CBD | CBC | OAW | 179.5° | 177.7° |
| CBD | CAK | CAI | H14 | 179.7° | 179.9° |
| CAI | CAH | CAJ | H13 | 180.0° | 179.9° |
| CAI | CAH | CAJ | CBC | 0.5° | 0.2° |
| CAI | CAH | CAJ | H12 | 179.5° | 179.7° |
| CAH | CAI | CAK | H15 | 179.7° | 180.0° |
| N | CA | CB | H17 | 118.3° | 120.0° |
| CA | N | CAX | H16 | 180.0° | 180.0° |
| CA | N | CAX | OAB | 0.5° | 19.3° |
| CA | N | CAX | CBD | 178.9° | 160.7° |
| N | CA | CB | CG | 55.6° | 78.6° |
| N | CA | CB | H2 | 64.5° | 161.4° |
| N | CA | CB | H3 | 175.8° | 41.5° |
| CB | CA | N | CAX | 130.9° | 82.5° |
| CA | CB | CG | H2 | 120.1° | 120.0° |
| CA | CB | CG | H3 | 120.1° | 120.0° |
| CA | CB | CG | CD1 | 54.4° | 27.8° |
| CA | CB | CG | CD2 | 125.0° | 151.8° |
| CA | CB | H2 | H3 | 119.6° | 119.8° |
| CB | CA | N | H16 | 49.1° | 97.5° |
| N | CAX | OAB | CBD | 178.5° | 180.0° |
| N | CAX | CBD | CBC | 106.3° | 171.3° |
| CAX | N | CA | H17 | 13.0° | 37.5° |
| OAB | CAX | CBD | CBC | 72.2° | 8.6° |
| OAB | CAX | N | H16 | 179.5° | 160.6° |
| CAX | CBD | CBC | CAJ | 180.0° | 177.9° |
| CAX | CBD | CBC | OAW | 2.0° | 2.6° |
| CAX | CBD | CAK | H15 | 0.5° | 1.6° |
| CBD | CAX | N | H16 | 1.1° | 19.3° |
| CBD | CBC | CAJ | CAH | 1.3° | 1.1° |
| CBD | CBC | CAJ | OAW | 177.8° | 179.4° |
| CBD | CBC | OAW | CAP | 142.0° | 162.4° |
| CBD | CBC | CAJ | H12 | 178.7° | 179.0° |
| CBC | CBD | CAK | H15 | 178.9° | 178.7° |
| CAH | CAJ | CBC | H12 | 180.0° | 179.9° |
| CAH | CAJ | CBC | OAW | 179.0° | 178.4° |
| CAJ | CAH | CAI | H14 | 180.0° | 179.2° |
| CB | CG | CD1 | CD2 | 179.4° | 179.7° |
| CB | CG | CD1 | CAM | 179.3° | 179.5° |
| CB | CG | CD2 | CAZ | 179.1° | 179.4° |
| CB | CG | CD2 | H1 | 0.8° | 0.7° |
| CG | CB | H2 | H3 | 119.6° | 119.9° |
| CB | CG | CD1 | H4 | 0.6° | 0.5° |
| CG | CB | CA | H17 | 62.6° | 41.5° |
| CAJ | CBC | OAW | CAP | 40.2° | 18.2° |
| CBC | CAJ | CAH | H13 | 179.5° | 179.9° |
| CBC | OAW | CAP | CAG | 172.8° | 167.8° |
| CBC | OAW | CAP | H10 | 67.4° | 72.5° |
| CBC | OAW | CAP | H11 | 53.0° | 48.0° |
| OAW | CBC | CAJ | H12 | 1.0° | 1.6° |
| CG | CD1 | CAM | H4 | 180.0° | 179.9° |
| CD1 | CG | CD2 | CAZ | 0.2° | 0.3° |
| CG | CD1 | CAM | CBB | 0.5° | 0.2° |
| CD1 | CG | CD2 | H1 | 179.8° | 179.7° |
| CD1 | CG | CB | H2 | 174.5° | 92.2° |
| CD1 | CG | CB | H3 | 65.7° | 147.9° |
| CG | CD1 | CAM | H5 | 179.5° | 179.9° |
| CD2 | CG | CD1 | CAM | 0.0° | 0.2° |
| CG | CD2 | CAZ | H1 | 180.0° | 180.0° |
| CG | CD2 | CAZ | CBB | 0.1° | 0.5° |
| CG | CD2 | CAZ | CL1 | 179.5° | 179.3° |
| CD2 | CG | CB | H2 | 4.8° | 88.1° |
| CD2 | CG | CB | H3 | 114.9° | 31.8° |
| CD2 | CG | CD1 | H4 | 180.0° | 179.9° |
| OAW | CAP | CAG | H10 | 119.8° | 119.7° |
| OAW | CAP | CAG | H11 | 119.8° | 119.8° |
| OAW | CAP | CAG | CAF | 64.9° | 37.9° |
| OAW | CAP | CAG | H9 | 115.1° | 140.3° |
| OAW | CAP | H10 | H11 | 120.7° | 120.5° |
| CD1 | CAM | CBB | H5 | 180.0° | 179.9° |
| CD1 | CAM | CBB | CAZ | 0.8° | 0.4° |
| CD1 | CAM | CBB | OAV | 179.9° | 178.8° |
| CD2 | CAZ | CBB | CAM | 0.6° | 0.5° |
| CD2 | CAZ | CBB | CL1 | 179.4° | 179.8° |
| CD2 | CAZ | CBB | OAV | 179.9° | 178.7° |
| CAP | CAG | CAF | H9 | 180.0° | 178.2° |
| CAP | CAG | CAF | CAO | 179.2° | 176.2° |
| CAP | CAG | CAF | H8 | 0.8° | 4.0° |
| CAG | CAP | H10 | H11 | 120.7° | 120.5° |
| CAM | CBB | CAZ | OAV | 179.3° | 179.2° |
| CAM | CBB | CAZ | CL1 | 180.0° | 179.3° |
| CAM | CBB | OAV | CAO | 42.6° | 52.8° |
| CBB | CAM | CD1 | H4 | 179.5° | 179.8° |
| CAZ | CBB | OAV | CAO | 138.1° | 128.0° |
| CBB | CAZ | CD2 | H1 | 179.9° | 179.5° |
| CAZ | CBB | CAM | H5 | 179.2° | 179.7° |
| CL1 | CAZ | CBB | OAV | 0.6° | 1.5° |
| CL1 | CAZ | CD2 | H1 | 0.4° | 0.7° |
| CAG | CAF | CAO | H8 | 180.0° | 179.8° |
| CAG | CAF | CAO | OAV | 125.4° | 152.3° |
| CAG | CAF | CAO | H6 | 5.8° | 87.8° |
| CAG | CAF | CAO | H7 | 115.0° | 32.3° |
| CAF | CAG | CAP | H10 | 175.3° | 81.8° |
| CAF | CAG | CAP | H11 | 54.9° | 157.6° |
| CBB | OAV | CAO | CAF | 45.8° | 28.0° |
| OAV | CBB | CAM | H5 | 0.1° | 1.1° |
| CBB | OAV | CAO | H6 | 73.8° | 147.9° |
| CBB | OAV | CAO | H7 | 165.4° | 92.0° |
| CAF | CAO | OAV | H6 | 119.6° | 119.9° |
| CAF | CAO | OAV | H7 | 119.6° | 120.0° |
| CAF | CAO | H6 | H7 | 121.2° | 120.1° |
| CAO | CAF | CAG | H9 | 0.8° | 2.0° |
| OAV | CAO | H6 | H7 | 121.2° | 120.2° |
| OAV | CAO | CAF | H8 | 54.6° | 27.9° |
| H2 | CB | CA | H17 | 177.2° | 78.6° |
| H3 | CB | CA | H17 | 57.5° | 161.5° |
| H4 | CD1 | CAM | H5 | 0.5° | 0.1° |
| H6 | CAO | CAF | H8 | 174.2° | 92.0° |
| H7 | CAO | CAF | H8 | 65.0° | 147.9° |
| H8 | CAF | CAG | H9 | 179.2° | 177.8° |
| H9 | CAG | CAP | H10 | 4.7° | 100.0° |
| H9 | CAG | CAP | H11 | 125.1° | 20.5° |
| H12 | CAJ | CAH | H13 | 0.5° | 0.2° |
| H13 | CAH | CAI | H14 | 0.0° | 0.7° |
| H14 | CAI | CAK | H15 | 0.3° | 0.0° |
| H16 | N | CA | H17 | 167.0° | 142.5° |
| H19 | CAQ | CAR | H21 | 140.9° | 145.0° |
| H19 | CAQ | CAR | H22 | 0.1° | 0.0° |
| H20 | CAQ | CAR | H21 | 0.1° | 0.0° |
| H20 | CAQ | CAR | H22 | 140.9° | 145.0° |
