3C6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAX | CAM | doub | 1.22Å | 1.18Å | |
| CAI | CAH | doub | 1.38Å | 1.39Å | Aromatic |
| CAI | CAJ | sing | 1.40Å | 1.39Å | Aromatic |
| CAH | CAG | sing | 1.40Å | 1.39Å | Aromatic |
| O | C | doub | 1.21Å | 1.19Å | |
| CAM | CAJ | sing | 1.48Å | 1.53Å | |
| CAM | N | sing | 1.35Å | 1.45Å | |
| NZ | CE | sing | 1.47Å | 1.46Å | |
| CAJ | CAK | doub | 1.40Å | 1.38Å | Aromatic |
| C | CA | sing | 1.51Å | 1.53Å | |
| C | NAW | sing | 1.35Å | 1.45Å | |
| CA | N | sing | 1.46Å | 1.44Å | |
| CA | CB | sing | 1.53Å | 1.52Å | |
| CD | CE | sing | 1.53Å | 1.53Å | |
| CD | CG | sing | 1.53Å | 1.53Å | |
| CAE | NAD | doub | 1.32Å | 1.32Å | Aromatic |
| CAE | CAF | sing | 1.39Å | 1.38Å | Aromatic |
| CAG | CAF | sing | 1.48Å | 1.52Å | |
| CAG | CAL | doub | 1.39Å | 1.39Å | Aromatic |
| NAD | CAC | sing | 1.32Å | 1.32Å | Aromatic |
| CAF | CAA | doub | 1.40Å | 1.39Å | Aromatic |
| CAK | CAL | sing | 1.38Å | 1.39Å | Aromatic |
| CB | CG | sing | 1.53Å | 1.53Å | |
| CAC | CAB | doub | 1.38Å | 1.39Å | Aromatic |
| CAA | CAB | sing | 1.38Å | 1.39Å | Aromatic |
| CAA | H1 | sing | 1.08Å | 1.08Å | |
| CAB | H2 | sing | 1.08Å | 1.08Å | |
| CAC | H3 | sing | 1.08Å | 1.08Å | |
| CAE | H4 | sing | 1.08Å | 1.08Å | |
| CAH | H5 | sing | 1.08Å | 1.08Å | |
| CAI | H6 | sing | 1.08Å | 1.08Å | |
| CAL | H7 | sing | 1.08Å | 1.08Å | |
| CAK | H8 | sing | 1.08Å | 1.08Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| CA | H10 | sing | 1.09Å | 1.10Å | |
| NAW | H11 | sing | 0.97Å | 1.00Å | |
| NAW | H12 | sing | 0.97Å | 1.00Å | |
| CB | H13 | sing | 1.09Å | 1.10Å | |
| CB | H14 | sing | 1.09Å | 1.10Å | |
| CG | H15 | sing | 1.09Å | 1.10Å | |
| CG | H16 | sing | 1.09Å | 1.10Å | |
| CD | H17 | sing | 1.09Å | 1.10Å | |
| CD | H18 | sing | 1.09Å | 1.10Å | |
| CE | H19 | sing | 1.09Å | 1.10Å | |
| CE | H20 | sing | 1.09Å | 1.10Å | |
| NZ | H21 | sing | 1.01Å | 1.00Å | |
| NZ | H22 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAX | CAM | CAJ | 120.4° | 120.0° |
| OAX | CAM | N | 120.0° | 120.0° |
| CAH | CAI | CAJ | 119.8° | 119.9° |
| CAI | CAH | CAG | 119.8° | 120.0° |
| CAI | CAH | H5 | 120.1° | 120.0° |
| CAH | CAI | H6 | 120.1° | 120.0° |
| CAI | CAJ | CAM | 120.9° | 120.0° |
| CAI | CAJ | CAK | 120.1° | 120.0° |
| CAJ | CAI | H6 | 120.1° | 120.0° |
| CAH | CAG | CAF | 120.6° | 119.9° |
| CAH | CAG | CAL | 120.2° | 120.0° |
| CAG | CAH | H5 | 120.1° | 120.0° |
| O | C | CA | 119.7° | 120.0° |
| O | C | NAW | 119.6° | 120.0° |
| CAJ | CAM | N | 119.5° | 120.0° |
| CAM | CAJ | CAK | 119.0° | 120.0° |
| CAM | N | CA | 119.5° | 120.0° |
| CAM | N | H9 | 120.2° | 120.0° |
| NZ | CE | CD | 109.9° | 109.5° |
| NZ | CE | H19 | 109.4° | 109.4° |
| NZ | CE | H20 | 109.4° | 109.5° |
| CE | NZ | H21 | 109.5° | 111.0° |
| CE | NZ | H22 | 109.5° | 111.0° |
| CAJ | CAK | CAL | 120.3° | 119.9° |
| CAJ | CAK | H8 | 119.9° | 120.0° |
| CA | C | NAW | 120.6° | 120.0° |
| C | CA | N | 108.8° | 109.5° |
| C | CA | CB | 110.0° | 109.4° |
| C | CA | H10 | 109.2° | 109.4° |
| C | NAW | H11 | 120.0° | 120.0° |
| C | NAW | H12 | 120.0° | 119.9° |
| N | CA | CB | 109.0° | 109.5° |
| CA | N | H9 | 120.3° | 120.0° |
| N | CA | H10 | 110.4° | 109.5° |
| CA | CB | CG | 111.4° | 109.4° |
| CB | CA | H10 | 109.4° | 109.5° |
| CA | CB | H13 | 109.0° | 109.5° |
| CA | CB | H14 | 109.0° | 109.4° |
| CE | CD | CG | 112.3° | 109.4° |
| CE | CD | H17 | 108.8° | 109.5° |
| CE | CD | H18 | 108.7° | 109.5° |
| CD | CE | H19 | 109.4° | 109.5° |
| CD | CE | H20 | 109.4° | 109.6° |
| CD | CG | CB | 113.4° | 109.4° |
| CD | CG | H15 | 108.5° | 109.5° |
| CD | CG | H16 | 108.5° | 109.5° |
| CG | CD | H17 | 108.7° | 109.4° |
| CG | CD | H18 | 108.8° | 109.4° |
| NAD | CAE | CAF | 120.5° | 120.6° |
| CAE | NAD | CAC | 121.8° | 121.9° |
| NAD | CAE | H4 | 119.7° | 119.7° |
| CAE | CAF | CAG | 121.0° | 120.6° |
| CAE | CAF | CAA | 119.0° | 118.9° |
| CAF | CAE | H4 | 119.8° | 119.7° |
| CAF | CAG | CAL | 119.2° | 120.0° |
| CAG | CAF | CAA | 120.0° | 120.6° |
| CAG | CAL | CAK | 119.8° | 120.1° |
| CAG | CAL | H7 | 120.1° | 120.0° |
| NAD | CAC | CAB | 121.8° | 121.0° |
| NAD | CAC | H3 | 119.1° | 119.5° |
| CAF | CAA | CAB | 119.6° | 118.3° |
| CAF | CAA | H1 | 120.2° | 120.8° |
| CAK | CAL | H7 | 120.1° | 120.0° |
| CAL | CAK | H8 | 119.9° | 120.1° |
| CG | CB | H13 | 109.0° | 109.5° |
| CG | CB | H14 | 109.0° | 109.5° |
| CB | CG | H15 | 108.5° | 109.5° |
| CB | CG | H16 | 108.5° | 109.5° |
| CAC | CAB | CAA | 117.4° | 119.3° |
| CAC | CAB | H2 | 121.3° | 120.3° |
| CAB | CAC | H3 | 119.1° | 119.5° |
| CAB | CAA | H1 | 120.2° | 120.9° |
| CAA | CAB | H2 | 121.3° | 120.3° |
| H11 | NAW | H12 | 120.0° | 120.0° |
| H13 | CB | H14 | 109.5° | 109.5° |
| H15 | CG | H16 | 109.5° | 109.5° |
| H17 | CD | H18 | 109.5° | 109.5° |
| H19 | CE | H20 | 109.5° | 109.4° |
| H21 | NZ | H22 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAX | CAM | CAJ | CAI | 15.3° | 0.1° |
| OAX | CAM | CAJ | N | 178.4° | 179.9° |
| OAX | CAM | CAJ | CAK | 162.8° | 179.7° |
| OAX | CAM | N | CA | 0.7° | 0.1° |
| OAX | CAM | N | H9 | 179.4° | 180.0° |
| CAH | CAI | CAJ | H6 | 180.0° | 180.0° |
| CAI | CAH | CAG | H5 | 180.0° | 179.9° |
| CAH | CAI | CAJ | CAM | 179.1° | 180.0° |
| CAH | CAI | CAJ | CAK | 1.0° | 0.3° |
| CAI | CAH | CAG | CAF | 179.5° | 180.0° |
| CAI | CAH | CAG | CAL | 0.2° | 0.3° |
| CAJ | CAI | CAH | CAG | 0.7° | 0.0° |
| CAI | CAJ | CAM | CAK | 178.1° | 179.8° |
| CAI | CAJ | CAM | N | 166.3° | 180.0° |
| CAI | CAJ | CAK | CAL | 0.8° | 0.3° |
| CAJ | CAI | CAH | H5 | 179.3° | 180.0° |
| CAI | CAJ | CAK | H8 | 179.1° | 179.7° |
| CAH | CAG | CAF | CAE | 28.0° | 179.7° |
| CAH | CAG | CAF | CAL | 179.8° | 179.7° |
| CAH | CAG | CAF | CAA | 150.9° | 0.2° |
| CAH | CAG | CAL | CAK | 0.0° | 0.2° |
| CAG | CAH | CAI | H6 | 179.3° | 179.9° |
| CAH | CAG | CAL | H7 | 180.0° | 179.7° |
| O | C | CA | NAW | 179.2° | 180.0° |
| O | C | CA | N | 156.5° | 0.0° |
| O | C | CA | CB | 84.2° | 120.0° |
| O | C | CA | H10 | 35.9° | 120.0° |
| O | C | NAW | H11 | 0.0° | 180.0° |
| O | C | NAW | H12 | 180.0° | 0.0° |
| CAJ | CAM | N | CA | 179.1° | 180.0° |
| CAM | CAJ | CAK | CAL | 179.0° | 179.9° |
| CAM | CAJ | CAI | H6 | 0.9° | 0.0° |
| CAM | CAJ | CAK | H8 | 1.0° | 0.1° |
| CAJ | CAM | N | H9 | 1.0° | 0.1° |
| N | CAM | CAJ | CAK | 15.6° | 0.2° |
| CAM | N | CA | C | 101.0° | 85.0° |
| CAM | N | CA | H9 | 180.0° | 180.0° |
| CAM | N | CA | CB | 139.1° | 155.0° |
| CAM | N | CA | H10 | 18.9° | 35.0° |
| NZ | CE | CD | H19 | 120.0° | 120.0° |
| NZ | CE | CD | H20 | 120.1° | 120.0° |
| NZ | CE | CD | CG | 155.2° | 180.0° |
| NZ | CE | CD | H17 | 84.3° | 60.1° |
| NZ | CE | CD | H18 | 34.8° | 60.0° |
| NZ | CE | H19 | H20 | 119.8° | 119.9° |
| CE | NZ | H21 | H22 | 120.0° | 123.9° |
| CAJ | CAK | CAL | CAG | 0.4° | 0.1° |
| CAJ | CAK | CAL | H8 | 180.0° | 180.0° |
| CAK | CAJ | CAI | H6 | 179.0° | 179.8° |
| CAJ | CAK | CAL | H7 | 179.7° | 180.0° |
| C | CA | N | CB | 120.0° | 120.0° |
| C | CA | N | H10 | 119.9° | 120.0° |
| C | CA | CB | H10 | 120.0° | 119.9° |
| C | CA | CB | CG | 177.3° | 175.0° |
| C | CA | N | H9 | 79.1° | 95.0° |
| CA | C | NAW | H11 | 179.2° | 0.0° |
| CA | C | NAW | H12 | 0.8° | 179.9° |
| C | CA | CB | H13 | 62.4° | 65.0° |
| C | CA | CB | H14 | 57.0° | 55.0° |
| NAW | C | CA | N | 22.7° | 180.0° |
| NAW | C | CA | CB | 96.6° | 60.0° |
| NAW | C | CA | H10 | 143.3° | 60.0° |
| C | NAW | H11 | H12 | 180.0° | 179.9° |
| N | CA | CB | H10 | 120.8° | 120.1° |
| N | CA | CB | CG | 63.5° | 65.0° |
| N | CA | CB | H13 | 56.8° | 55.0° |
| N | CA | CB | H14 | 176.2° | 175.0° |
| CA | CB | CG | CD | 73.0° | 180.0° |
| CA | CB | CG | H13 | 120.3° | 120.0° |
| CA | CB | CG | H14 | 120.3° | 120.0° |
| CB | CA | N | H9 | 40.9° | 25.0° |
| CA | CB | H13 | H14 | 119.1° | 120.0° |
| CA | CB | CG | H15 | 166.4° | 60.0° |
| CA | CB | CG | H16 | 47.6° | 60.0° |
| CE | CD | CG | H17 | 120.4° | 120.0° |
| CE | CD | CG | H18 | 120.4° | 120.0° |
| CE | CD | CG | CB | 113.5° | 180.0° |
| CE | CD | CG | H15 | 7.1° | 60.0° |
| CE | CD | CG | H16 | 125.9° | 60.0° |
| CE | CD | H17 | H18 | 118.7° | 120.1° |
| CD | CE | H19 | H20 | 119.8° | 120.1° |
| CD | CE | NZ | H21 | 180.0° | 56.1° |
| CD | CE | NZ | H22 | 60.0° | 180.0° |
| CD | CG | CB | H15 | 120.6° | 120.0° |
| CD | CG | CB | H16 | 120.6° | 120.0° |
| CD | CG | CB | H13 | 166.7° | 60.0° |
| CD | CG | CB | H14 | 47.2° | 60.0° |
| CD | CG | H15 | H16 | 118.2° | 120.0° |
| CG | CD | H17 | H18 | 118.7° | 119.9° |
| CG | CD | CE | H19 | 35.2° | 60.0° |
| CG | CD | CE | H20 | 84.7° | 60.0° |
| NAD | CAE | CAF | H4 | 180.0° | 179.7° |
| NAD | CAE | CAF | CAG | 180.0° | 180.0° |
| NAD | CAE | CAF | CAA | 1.1° | 0.6° |
| CAE | NAD | CAC | CAB | 0.2° | 0.0° |
| CAE | NAD | CAC | H3 | 179.9° | 180.0° |
| CAE | CAF | CAG | CAA | 178.9° | 179.5° |
| CAE | CAF | CAG | CAL | 152.2° | 0.0° |
| CAF | CAE | NAD | CAC | 0.8° | 0.3° |
| CAE | CAF | CAA | CAB | 0.9° | 0.5° |
| CAE | CAF | CAA | H1 | 179.1° | 179.7° |
| CAF | CAG | CAL | CAK | 179.7° | 180.0° |
| CAG | CAF | CAA | CAB | 179.8° | 180.0° |
| CAG | CAF | CAA | H1 | 0.2° | 0.3° |
| CAG | CAF | CAE | H4 | 0.0° | 0.3° |
| CAF | CAG | CAH | H5 | 0.5° | 0.0° |
| CAF | CAG | CAL | H7 | 0.3° | 0.0° |
| CAL | CAG | CAF | CAA | 28.9° | 179.5° |
| CAG | CAL | CAK | H7 | 180.0° | 180.0° |
| CAL | CAG | CAH | H5 | 179.8° | 179.8° |
| CAG | CAL | CAK | H8 | 179.6° | 180.0° |
| NAD | CAC | CAB | H3 | 180.0° | 179.9° |
| NAD | CAC | CAB | CAA | 0.1° | 0.1° |
| NAD | CAC | CAB | H2 | 179.9° | 180.0° |
| CAC | NAD | CAE | H4 | 179.2° | 180.0° |
| CAF | CAA | CAB | CAC | 0.3° | 0.2° |
| CAF | CAA | CAB | H1 | 180.0° | 179.7° |
| CAF | CAA | CAB | H2 | 179.7° | 179.7° |
| CAA | CAF | CAE | H4 | 178.9° | 179.7° |
| CG | CB | CA | H10 | 57.3° | 55.1° |
| CG | CB | H13 | H14 | 119.2° | 120.1° |
| CB | CG | H15 | H16 | 118.2° | 120.0° |
| CB | CG | CD | H17 | 126.0° | 60.0° |
| CB | CG | CD | H18 | 6.9° | 60.0° |
| CAC | CAB | CAA | H2 | 180.0° | 179.9° |
| CAC | CAB | CAA | H1 | 179.7° | 179.9° |
| CAA | CAB | CAC | H3 | 179.9° | 180.0° |
| H1 | CAA | CAB | H2 | 0.3° | 0.0° |
| H2 | CAB | CAC | H3 | 0.1° | 0.1° |
| H5 | CAH | CAI | H6 | 0.7° | 0.0° |
| H7 | CAL | CAK | H8 | 0.4° | 0.0° |
| H9 | N | CA | H10 | 161.1° | 145.0° |
| H10 | CA | CB | H13 | 177.6° | 175.0° |
| H10 | CA | CB | H14 | 63.0° | 65.0° |
| H13 | CB | CG | H15 | 46.1° | 180.0° |
| H13 | CB | CG | H16 | 72.7° | 60.0° |
| H14 | CB | CG | H15 | 73.4° | 59.9° |
| H14 | CB | CG | H16 | 167.8° | 180.0° |
| H15 | CG | CD | H17 | 113.4° | 180.0° |
| H15 | CG | CD | H18 | 127.5° | 60.0° |
| H16 | CG | CD | H17 | 5.5° | 60.0° |
| H16 | CG | CD | H18 | 113.7° | 180.0° |
| H17 | CD | CE | H19 | 155.6° | 180.0° |
| H17 | CD | CE | H20 | 35.7° | 60.0° |
| H18 | CD | CE | H19 | 85.2° | 60.0° |
| H18 | CD | CE | H20 | 154.9° | 180.0° |
| H19 | CE | NZ | H21 | 60.0° | 63.9° |
| H19 | CE | NZ | H22 | 60.0° | 60.0° |
| H20 | CE | NZ | H21 | 59.9° | 176.2° |
| H20 | CE | NZ | H22 | 179.9° | 59.9° |
