1DC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAE | CAK | doub | 1.38Å | 1.41Å | Aromatic |
| CAE | CAD | sing | 1.39Å | 1.38Å | Aromatic |
| CAK | CAW | sing | 1.39Å | 1.38Å | Aromatic |
| CAD | CAJ | doub | 1.38Å | 1.40Å | Aromatic |
| CAW | CAV | doub | 1.41Å | 1.40Å | Aromatic |
| CAW | CAU | sing | 1.47Å | 1.39Å | |
| CAJ | CAV | sing | 1.40Å | 1.38Å | Aromatic |
| OAC | CAU | doub | 1.22Å | 1.23Å | |
| CAV | NAO | sing | 1.36Å | 1.35Å | |
| CAU | NAQ | sing | 1.35Å | 1.37Å | |
| CAG | NAN | doub | 1.32Å | 1.43Å | Aromatic |
| CAG | CAI | sing | 1.38Å | 1.41Å | Aromatic |
| NAO | CAT | doub | 1.30Å | 1.35Å | |
| NAQ | CAT | sing | 1.36Å | 1.40Å | |
| NAN | CAF | sing | 1.32Å | 1.42Å | Aromatic |
| CAT | CAM | sing | 1.51Å | 1.43Å | |
| CAI | CAS | doub | 1.39Å | 1.40Å | Aromatic |
| CAM | CAL | sing | 1.53Å | 1.55Å | |
| CAL | CAR | sing | 1.51Å | 1.54Å | |
| CAF | CAH | doub | 1.38Å | 1.41Å | Aromatic |
| OAB | CAR | doub | 1.21Å | 1.23Å | |
| CAR | NAP | sing | 1.35Å | 1.35Å | |
| CAS | CAH | sing | 1.39Å | 1.41Å | Aromatic |
| CAS | CAX | sing | 1.51Å | 1.42Å | |
| NAP | CAX | sing | 1.46Å | 1.48Å | |
| CAX | CAA | sing | 1.53Å | 1.53Å | |
| CAH | H1 | sing | 1.08Å | 1.08Å | |
| CAF | H2 | sing | 1.08Å | 1.08Å | |
| CAG | H3 | sing | 1.08Å | 1.08Å | |
| CAI | H4 | sing | 1.08Å | 1.08Å | |
| CAX | H5 | sing | 1.09Å | 1.10Å | |
| CAA | H6 | sing | 1.09Å | 1.10Å | |
| CAA | H7 | sing | 1.09Å | 1.10Å | |
| CAA | H8 | sing | 1.09Å | 1.10Å | |
| NAP | H9 | sing | 0.97Å | 1.00Å | |
| CAL | H10 | sing | 1.09Å | 1.10Å | |
| CAL | H11 | sing | 1.09Å | 1.10Å | |
| CAM | H12 | sing | 1.09Å | 1.10Å | |
| CAM | H13 | sing | 1.09Å | 1.10Å | |
| CAJ | H14 | sing | 1.08Å | 1.08Å | |
| CAD | H15 | sing | 1.08Å | 1.08Å | |
| CAE | H16 | sing | 1.08Å | 1.08Å | |
| CAK | H17 | sing | 1.08Å | 1.08Å | |
| NAQ | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAK | CAE | CAD | 120.1° | 120.5° |
| CAE | CAK | CAW | 120.1° | 119.5° |
| CAK | CAE | H16 | 119.9° | 119.7° |
| CAE | CAK | H17 | 119.9° | 120.3° |
| CAE | CAD | CAJ | 119.3° | 120.9° |
| CAE | CAD | H15 | 120.4° | 119.5° |
| CAD | CAE | H16 | 119.9° | 119.8° |
| CAK | CAW | CAV | 119.9° | 120.1° |
| CAK | CAW | CAU | 121.4° | 121.9° |
| CAW | CAK | H17 | 120.0° | 120.2° |
| CAD | CAJ | CAV | 121.1° | 119.7° |
| CAD | CAJ | H14 | 119.4° | 120.2° |
| CAJ | CAD | H15 | 120.4° | 119.6° |
| CAV | CAW | CAU | 118.6° | 118.0° |
| CAW | CAV | CAJ | 119.4° | 119.3° |
| CAW | CAV | NAO | 121.6° | 119.1° |
| CAW | CAU | OAC | 123.3° | 121.3° |
| CAW | CAU | NAQ | 117.8° | 117.4° |
| CAJ | CAV | NAO | 118.9° | 121.6° |
| CAV | CAJ | H14 | 119.5° | 120.2° |
| OAC | CAU | NAQ | 118.9° | 121.3° |
| CAV | NAO | CAT | 120.8° | 121.5° |
| CAU | NAQ | CAT | 122.8° | 120.6° |
| CAU | NAQ | H18 | 118.6° | 119.7° |
| NAN | CAG | CAI | 119.9° | 120.8° |
| CAG | NAN | CAF | 119.3° | 121.7° |
| NAN | CAG | H3 | 120.1° | 119.6° |
| CAG | CAI | CAS | 121.1° | 119.2° |
| CAI | CAG | H3 | 120.0° | 119.6° |
| CAG | CAI | H4 | 119.4° | 120.5° |
| NAO | CAT | NAQ | 118.2° | 123.4° |
| NAO | CAT | CAM | 125.4° | 118.3° |
| NAQ | CAT | CAM | 116.4° | 118.3° |
| CAT | NAQ | H18 | 118.6° | 119.7° |
| NAN | CAF | CAH | 119.0° | 120.8° |
| NAN | CAF | H2 | 120.5° | 119.6° |
| CAT | CAM | CAL | 115.8° | 109.5° |
| CAT | CAM | H12 | 107.9° | 109.5° |
| CAT | CAM | H13 | 107.8° | 109.5° |
| CAI | CAS | CAH | 118.8° | 118.4° |
| CAI | CAS | CAX | 121.2° | 120.8° |
| CAS | CAI | H4 | 119.4° | 120.4° |
| CAM | CAL | CAR | 107.7° | 109.5° |
| CAM | CAL | H10 | 109.9° | 109.5° |
| CAM | CAL | H11 | 109.9° | 109.5° |
| CAL | CAM | H12 | 107.9° | 109.5° |
| CAL | CAM | H13 | 107.9° | 109.5° |
| CAL | CAR | OAB | 121.3° | 120.0° |
| CAL | CAR | NAP | 114.5° | 120.0° |
| CAR | CAL | H10 | 109.9° | 109.5° |
| CAR | CAL | H11 | 109.9° | 109.4° |
| CAF | CAH | CAS | 121.8° | 119.1° |
| CAF | CAH | H1 | 119.1° | 120.4° |
| CAH | CAF | H2 | 120.5° | 119.6° |
| OAB | CAR | NAP | 124.0° | 120.0° |
| CAR | NAP | CAX | 125.0° | 120.0° |
| CAR | NAP | H9 | 117.5° | 120.0° |
| CAH | CAS | CAX | 119.9° | 120.8° |
| CAS | CAH | H1 | 119.1° | 120.5° |
| CAS | CAX | NAP | 115.0° | 109.5° |
| CAS | CAX | CAA | 107.4° | 109.5° |
| CAS | CAX | H5 | 109.9° | 109.5° |
| NAP | CAX | CAA | 107.0° | 109.5° |
| NAP | CAX | H5 | 109.0° | 109.4° |
| CAX | NAP | H9 | 117.5° | 120.0° |
| CAA | CAX | H5 | 108.3° | 109.5° |
| CAX | CAA | H6 | 109.5° | 109.5° |
| CAX | CAA | H7 | 109.5° | 109.5° |
| CAX | CAA | H8 | 109.5° | 109.5° |
| H6 | CAA | H7 | 109.5° | 109.5° |
| H6 | CAA | H8 | 109.5° | 109.4° |
| H7 | CAA | H8 | 109.5° | 109.5° |
| H10 | CAL | H11 | 109.4° | 109.5° |
| H12 | CAM | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAK | CAE | CAD | H16 | 180.0° | 179.9° |
| CAE | CAK | CAW | H17 | 180.0° | 180.0° |
| CAK | CAE | CAD | CAJ | 2.0° | 0.1° |
| CAE | CAK | CAW | CAV | 1.0° | 0.1° |
| CAE | CAK | CAW | CAU | 179.0° | 180.0° |
| CAK | CAE | CAD | H15 | 178.0° | 180.0° |
| CAD | CAE | CAK | CAW | 1.6° | 0.1° |
| CAE | CAD | CAJ | H15 | 180.0° | 180.0° |
| CAE | CAD | CAJ | CAV | 0.3° | 0.0° |
| CAE | CAD | CAJ | H14 | 179.7° | 180.0° |
| CAD | CAE | CAK | H17 | 178.4° | 179.9° |
| CAK | CAW | CAV | CAU | 178.0° | 179.9° |
| CAK | CAW | CAV | CAJ | 3.2° | 0.1° |
| CAK | CAW | CAU | OAC | 2.1° | 0.0° |
| CAK | CAW | CAV | NAO | 179.7° | 179.9° |
| CAK | CAW | CAU | NAQ | 179.9° | 179.8° |
| CAW | CAK | CAE | H16 | 178.4° | 180.0° |
| CAD | CAJ | CAV | CAW | 2.9° | 0.0° |
| CAD | CAJ | CAV | H14 | 180.0° | 180.0° |
| CAD | CAJ | CAV | NAO | 179.4° | 180.0° |
| CAJ | CAD | CAE | H16 | 178.0° | 180.0° |
| CAW | CAV | CAJ | NAO | 176.5° | 180.0° |
| CAV | CAW | CAU | OAC | 179.9° | 179.9° |
| CAV | CAW | CAU | NAQ | 1.9° | 0.3° |
| CAW | CAV | NAO | CAT | 1.0° | 0.0° |
| CAW | CAV | CAJ | H14 | 177.1° | 180.0° |
| CAV | CAW | CAK | H17 | 178.9° | 179.9° |
| CAU | CAW | CAV | CAJ | 178.7° | 180.0° |
| CAW | CAU | OAC | NAQ | 178.0° | 179.8° |
| CAU | CAW | CAV | NAO | 2.3° | 0.0° |
| CAW | CAU | NAQ | CAT | 0.4° | 0.5° |
| CAU | CAW | CAK | H17 | 1.0° | 0.1° |
| CAW | CAU | NAQ | H18 | 179.6° | 180.0° |
| CAJ | CAV | NAO | CAT | 177.4° | 180.0° |
| CAV | CAJ | CAD | H15 | 179.8° | 180.0° |
| OAC | CAU | NAQ | CAT | 178.5° | 179.7° |
| OAC | CAU | NAQ | H18 | 1.5° | 0.2° |
| CAV | NAO | CAT | NAQ | 0.6° | 0.3° |
| CAV | NAO | CAT | CAM | 178.3° | 180.0° |
| NAO | CAV | CAJ | H14 | 0.6° | 0.0° |
| CAU | NAQ | CAT | NAO | 0.9° | 0.5° |
| CAU | NAQ | CAT | H18 | 180.0° | 179.5° |
| CAU | NAQ | CAT | CAM | 178.8° | 179.8° |
| NAN | CAG | CAI | H3 | 180.0° | 180.0° |
| NAN | CAG | CAI | CAS | 1.3° | 0.2° |
| CAG | NAN | CAF | CAH | 1.0° | 0.1° |
| CAG | NAN | CAF | H2 | 179.0° | 180.0° |
| NAN | CAG | CAI | H4 | 178.7° | 180.0° |
| CAI | CAG | NAN | CAF | 0.1° | 0.0° |
| CAG | CAI | CAS | H4 | 180.0° | 179.8° |
| CAG | CAI | CAS | CAH | 1.3° | 0.5° |
| CAG | CAI | CAS | CAX | 179.9° | 180.0° |
| NAO | CAT | NAQ | CAM | 177.9° | 179.7° |
| NAO | CAT | CAM | CAL | 8.2° | 0.0° |
| NAO | CAT | CAM | H12 | 112.8° | 120.0° |
| NAO | CAT | CAM | H13 | 129.1° | 120.0° |
| NAO | CAT | NAQ | H18 | 179.1° | 180.0° |
| NAQ | CAT | CAM | CAL | 174.1° | 179.8° |
| NAQ | CAT | CAM | H12 | 65.0° | 59.7° |
| NAQ | CAT | CAM | H13 | 53.2° | 60.3° |
| NAN | CAF | CAH | H2 | 180.0° | 180.0° |
| NAN | CAF | CAH | CAS | 1.0° | 0.2° |
| NAN | CAF | CAH | H1 | 179.0° | 180.0° |
| CAF | NAN | CAG | H3 | 179.9° | 180.0° |
| CAT | CAM | CAL | H12 | 120.9° | 120.0° |
| CAT | CAM | CAL | H13 | 120.9° | 120.0° |
| CAT | CAM | CAL | CAR | 174.8° | 180.0° |
| CAT | CAM | CAL | H10 | 65.5° | 60.0° |
| CAT | CAM | CAL | H11 | 55.0° | 60.0° |
| CAT | CAM | H12 | H13 | 117.1° | 120.0° |
| CAM | CAT | NAQ | H18 | 1.2° | 0.2° |
| CAI | CAS | CAH | CAF | 0.2° | 0.5° |
| CAI | CAS | CAH | CAX | 178.5° | 179.5° |
| CAI | CAS | CAX | NAP | 47.3° | 140.0° |
| CAI | CAS | CAX | CAA | 71.7° | 100.0° |
| CAI | CAS | CAH | H1 | 179.8° | 179.7° |
| CAS | CAI | CAG | H3 | 178.7° | 179.7° |
| CAI | CAS | CAX | H5 | 170.7° | 20.1° |
| CAM | CAL | CAR | H10 | 119.8° | 120.0° |
| CAM | CAL | CAR | H11 | 119.7° | 120.0° |
| CAM | CAL | CAR | OAB | 4.3° | 0.0° |
| CAM | CAL | CAR | NAP | 179.1° | 180.0° |
| CAM | CAL | H10 | H11 | 120.8° | 120.0° |
| CAL | CAM | H12 | H13 | 117.1° | 120.0° |
| CAL | CAR | OAB | NAP | 174.3° | 180.0° |
| CAL | CAR | NAP | CAX | 179.2° | 180.0° |
| CAL | CAR | NAP | H9 | 0.8° | 0.0° |
| CAR | CAL | H10 | H11 | 120.8° | 120.0° |
| CAR | CAL | CAM | H12 | 53.8° | 60.0° |
| CAR | CAL | CAM | H13 | 64.3° | 60.0° |
| CAF | CAH | CAS | H1 | 180.0° | 179.8° |
| CAF | CAH | CAS | CAX | 178.7° | 180.0° |
| OAB | CAR | NAP | CAX | 4.5° | 0.0° |
| OAB | CAR | NAP | H9 | 175.5° | 180.0° |
| OAB | CAR | CAL | H10 | 124.0° | 120.0° |
| OAB | CAR | CAL | H11 | 115.5° | 120.0° |
| CAR | NAP | CAX | CAS | 70.3° | 155.0° |
| CAR | NAP | CAX | H9 | 180.0° | 180.0° |
| CAR | NAP | CAX | CAA | 170.5° | 85.0° |
| CAR | NAP | CAX | H5 | 53.5° | 35.0° |
| NAP | CAR | CAL | H10 | 61.1° | 60.0° |
| NAP | CAR | CAL | H11 | 59.4° | 60.0° |
| CAH | CAS | CAX | NAP | 134.2° | 40.6° |
| CAH | CAS | CAX | CAA | 106.8° | 79.5° |
| CAS | CAH | CAF | H2 | 179.0° | 179.8° |
| CAH | CAS | CAI | H4 | 178.7° | 179.7° |
| CAH | CAS | CAX | H5 | 10.8° | 160.5° |
| CAS | CAX | NAP | CAA | 119.2° | 120.1° |
| CAS | CAX | NAP | H5 | 123.8° | 120.0° |
| CAS | CAX | CAA | H5 | 118.6° | 120.1° |
| CAX | CAS | CAH | H1 | 1.2° | 0.3° |
| CAX | CAS | CAI | H4 | 0.1° | 0.2° |
| CAS | CAX | CAA | H6 | 180.0° | 60.0° |
| CAS | CAX | CAA | H7 | 60.0° | 180.0° |
| CAS | CAX | CAA | H8 | 60.0° | 59.9° |
| CAS | CAX | NAP | H9 | 109.6° | 25.0° |
| NAP | CAX | CAA | H5 | 117.4° | 119.9° |
| NAP | CAX | CAA | H6 | 56.0° | 180.0° |
| NAP | CAX | CAA | H7 | 64.0° | 60.0° |
| NAP | CAX | CAA | H8 | 176.1° | 60.1° |
| CAX | CAA | H6 | H7 | 120.0° | 120.1° |
| CAX | CAA | H6 | H8 | 120.0° | 119.9° |
| CAX | CAA | H7 | H8 | 120.0° | 120.1° |
| CAA | CAX | NAP | H9 | 9.5° | 95.1° |
| H1 | CAH | CAF | H2 | 0.9° | 0.0° |
| H3 | CAG | CAI | H4 | 1.3° | 0.1° |
| H5 | CAX | CAA | H6 | 61.4° | 60.1° |
| H5 | CAX | CAA | H7 | 178.6° | 59.9° |
| H5 | CAX | CAA | H8 | 58.7° | 180.0° |
| H5 | CAX | NAP | H9 | 126.5° | 145.0° |
| H6 | CAA | H7 | H8 | 120.0° | 119.9° |
| H10 | CAL | CAM | H12 | 173.6° | 180.0° |
| H10 | CAL | CAM | H13 | 55.4° | 60.0° |
| H11 | CAL | CAM | H12 | 65.9° | 60.0° |
| H11 | CAL | CAM | H13 | 175.9° | 180.0° |
| H14 | CAJ | CAD | H15 | 0.2° | 0.0° |
| H15 | CAD | CAE | H16 | 2.0° | 0.0° |
| H16 | CAE | CAK | H17 | 1.6° | 0.0° |
