M00
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAF | CAH | doub | 1.38Å | 1.40Å | Aromatic |
| CAF | CAE | sing | 1.39Å | 1.37Å | Aromatic |
| CAH | CAT | sing | 1.39Å | 1.37Å | Aromatic |
| CAE | CAG | doub | 1.38Å | 1.39Å | Aromatic |
| CAT | CAR | sing | 1.47Å | 1.41Å | |
| CAT | CAS | doub | 1.41Å | 1.47Å | Aromatic |
| OAC | CAR | doub | 1.22Å | 1.24Å | |
| CAG | CAS | sing | 1.40Å | 1.39Å | Aromatic |
| CAR | NAO | sing | 1.35Å | 1.37Å | |
| CAS | NAM | sing | 1.36Å | 1.34Å | |
| NAO | CAQ | sing | 1.36Å | 1.42Å | |
| NAM | CAQ | doub | 1.30Å | 1.35Å | |
| CAQ | CAL | sing | 1.51Å | 1.39Å | |
| CAK | CAL | sing | 1.53Å | 1.50Å | |
| CAK | CAP | sing | 1.51Å | 1.53Å | |
| OAD | CAJ | sing | 1.43Å | 1.46Å | |
| NAN | CAP | sing | 1.35Å | 1.35Å | |
| NAN | CAU | sing | 1.46Å | 1.52Å | |
| CAP | OAB | doub | 1.21Å | 1.27Å | |
| CAJ | CAU | sing | 1.53Å | 1.54Å | |
| CAA | CAI | sing | 1.53Å | 1.49Å | |
| CAU | CAI | sing | 1.53Å | 1.53Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAI | H4 | sing | 1.09Å | 1.10Å | |
| CAI | H5 | sing | 1.09Å | 1.10Å | |
| CAU | H6 | sing | 1.09Å | 1.10Å | |
| CAJ | H7 | sing | 1.09Å | 1.10Å | |
| CAJ | H8 | sing | 1.09Å | 1.10Å | |
| OAD | H9 | sing | 0.97Å | 0.95Å | |
| NAN | H10 | sing | 0.97Å | 1.00Å | |
| CAK | H11 | sing | 1.09Å | 1.10Å | |
| CAK | H12 | sing | 1.09Å | 1.10Å | |
| CAL | H13 | sing | 1.09Å | 1.10Å | |
| CAL | H14 | sing | 1.09Å | 1.10Å | |
| CAG | H15 | sing | 1.08Å | 1.08Å | |
| CAE | H16 | sing | 1.08Å | 1.08Å | |
| CAF | H17 | sing | 1.08Å | 1.08Å | |
| CAH | H18 | sing | 1.08Å | 1.08Å | |
| NAO | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAH | CAF | CAE | 122.2° | 120.5° |
| CAF | CAH | CAT | 119.3° | 119.5° |
| CAH | CAF | H17 | 118.9° | 119.7° |
| CAF | CAH | H18 | 120.4° | 120.3° |
| CAF | CAE | CAG | 121.5° | 120.8° |
| CAF | CAE | H16 | 119.3° | 119.6° |
| CAE | CAF | H17 | 118.9° | 119.7° |
| CAH | CAT | CAR | 122.6° | 122.0° |
| CAH | CAT | CAS | 117.9° | 120.1° |
| CAT | CAH | H18 | 120.3° | 120.2° |
| CAE | CAG | CAS | 117.2° | 119.7° |
| CAE | CAG | H15 | 121.4° | 120.2° |
| CAG | CAE | H16 | 119.2° | 119.6° |
| CAR | CAT | CAS | 119.5° | 117.9° |
| CAT | CAR | OAC | 124.6° | 121.3° |
| CAT | CAR | NAO | 115.6° | 117.5° |
| CAT | CAS | CAG | 121.8° | 119.3° |
| CAT | CAS | NAM | 120.9° | 119.0° |
| OAC | CAR | NAO | 119.7° | 121.3° |
| CAG | CAS | NAM | 117.3° | 121.6° |
| CAS | CAG | H15 | 121.4° | 120.2° |
| CAR | NAO | CAQ | 124.0° | 120.6° |
| CAR | NAO | H19 | 118.0° | 119.8° |
| CAS | NAM | CAQ | 120.1° | 121.6° |
| NAO | CAQ | NAM | 119.9° | 123.3° |
| NAO | CAQ | CAL | 124.9° | 118.3° |
| CAQ | NAO | H19 | 118.0° | 119.6° |
| NAM | CAQ | CAL | 115.2° | 118.3° |
| CAQ | CAL | CAK | 116.3° | 109.5° |
| CAQ | CAL | H13 | 107.7° | 109.4° |
| CAQ | CAL | H14 | 107.7° | 109.5° |
| CAL | CAK | CAP | 102.9° | 109.4° |
| CAL | CAK | H11 | 111.1° | 109.4° |
| CAL | CAK | H12 | 111.1° | 109.5° |
| CAK | CAL | H13 | 107.8° | 109.5° |
| CAK | CAL | H14 | 107.8° | 109.5° |
| CAK | CAP | NAN | 111.8° | 120.0° |
| CAK | CAP | OAB | 124.6° | 120.0° |
| CAP | CAK | H11 | 111.1° | 109.5° |
| CAP | CAK | H12 | 111.1° | 109.5° |
| OAD | CAJ | CAU | 104.3° | 109.4° |
| OAD | CAJ | H7 | 110.8° | 109.5° |
| OAD | CAJ | H8 | 110.8° | 109.5° |
| CAJ | OAD | H9 | 109.5° | 114.0° |
| CAP | NAN | CAU | 121.9° | 120.0° |
| NAN | CAP | OAB | 123.6° | 120.0° |
| CAP | NAN | H10 | 119.0° | 120.0° |
| NAN | CAU | CAJ | 112.1° | 109.5° |
| NAN | CAU | CAI | 109.9° | 109.5° |
| NAN | CAU | H6 | 105.7° | 109.4° |
| CAU | NAN | H10 | 119.0° | 120.0° |
| CAJ | CAU | CAI | 117.1° | 109.5° |
| CAJ | CAU | H6 | 105.5° | 109.5° |
| CAU | CAJ | H7 | 110.8° | 109.5° |
| CAU | CAJ | H8 | 110.7° | 109.5° |
| CAA | CAI | CAU | 108.5° | 109.5° |
| CAI | CAA | H1 | 109.5° | 109.5° |
| CAI | CAA | H2 | 109.4° | 109.5° |
| CAI | CAA | H3 | 109.5° | 109.5° |
| CAA | CAI | H4 | 109.7° | 109.5° |
| CAA | CAI | H5 | 109.7° | 109.5° |
| CAU | CAI | H4 | 109.7° | 109.5° |
| CAU | CAI | H5 | 109.7° | 109.4° |
| CAI | CAU | H6 | 105.6° | 109.4° |
| H1 | CAA | H2 | 109.4° | 109.4° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H4 | CAI | H5 | 109.5° | 109.5° |
| H7 | CAJ | H8 | 109.5° | 109.5° |
| H11 | CAK | H12 | 109.5° | 109.5° |
| H13 | CAL | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAH | CAF | CAE | H17 | 180.0° | 180.0° |
| CAF | CAH | CAT | H18 | 180.0° | 180.0° |
| CAH | CAF | CAE | CAG | 4.5° | 0.0° |
| CAF | CAH | CAT | CAR | 178.8° | 180.0° |
| CAF | CAH | CAT | CAS | 0.7° | 0.0° |
| CAH | CAF | CAE | H16 | 175.5° | 180.0° |
| CAE | CAF | CAH | CAT | 2.3° | 0.0° |
| CAF | CAE | CAG | H16 | 180.0° | 180.0° |
| CAF | CAE | CAG | CAS | 3.2° | 0.0° |
| CAF | CAE | CAG | H15 | 176.8° | 180.0° |
| CAE | CAF | CAH | H18 | 177.7° | 179.9° |
| CAH | CAT | CAR | CAS | 179.6° | 179.9° |
| CAH | CAT | CAR | OAC | 2.3° | 0.1° |
| CAH | CAT | CAS | CAG | 1.8° | 0.0° |
| CAH | CAT | CAR | NAO | 179.4° | 179.8° |
| CAH | CAT | CAS | NAM | 179.6° | 180.0° |
| CAT | CAH | CAF | H17 | 177.7° | 180.0° |
| CAE | CAG | CAS | CAT | 0.1° | 0.0° |
| CAE | CAG | CAS | H15 | 180.0° | 180.0° |
| CAE | CAG | CAS | NAM | 177.8° | 180.0° |
| CAG | CAE | CAF | H17 | 175.5° | 180.0° |
| CAT | CAR | OAC | NAO | 177.0° | 179.7° |
| CAR | CAT | CAS | CAG | 177.8° | 179.9° |
| CAR | CAT | CAS | NAM | 0.0° | 0.0° |
| CAT | CAR | NAO | CAQ | 0.2° | 0.5° |
| CAR | CAT | CAH | H18 | 1.2° | 0.0° |
| CAT | CAR | NAO | H19 | 179.8° | 179.9° |
| CAS | CAT | CAR | OAC | 177.3° | 180.0° |
| CAT | CAS | CAG | NAM | 177.9° | 180.0° |
| CAS | CAT | CAR | NAO | 0.2° | 0.3° |
| CAT | CAS | NAM | CAQ | 0.1° | 0.0° |
| CAT | CAS | CAG | H15 | 179.9° | 180.0° |
| CAS | CAT | CAH | H18 | 179.3° | 180.0° |
| OAC | CAR | NAO | CAQ | 177.5° | 179.8° |
| OAC | CAR | NAO | H19 | 2.5° | 0.2° |
| CAG | CAS | NAM | CAQ | 177.8° | 180.0° |
| CAS | CAG | CAE | H16 | 176.8° | 180.0° |
| CAR | NAO | CAQ | H19 | 180.0° | 179.6° |
| CAR | NAO | CAQ | NAM | 0.1° | 0.5° |
| CAR | NAO | CAQ | CAL | 178.8° | 179.7° |
| CAS | NAM | CAQ | NAO | 0.1° | 0.2° |
| CAS | NAM | CAQ | CAL | 178.7° | 180.0° |
| NAM | CAS | CAG | H15 | 2.2° | 0.0° |
| NAO | CAQ | NAM | CAL | 178.8° | 179.8° |
| NAO | CAQ | CAL | CAK | 69.5° | 179.7° |
| NAO | CAQ | CAL | H13 | 51.5° | 59.8° |
| NAO | CAQ | CAL | H14 | 169.5° | 60.2° |
| NAM | CAQ | CAL | CAK | 111.8° | 0.0° |
| NAM | CAQ | CAL | H13 | 127.2° | 120.0° |
| NAM | CAQ | CAL | H14 | 9.2° | 120.0° |
| NAM | CAQ | NAO | H19 | 179.9° | 180.0° |
| CAQ | CAL | CAK | H13 | 121.0° | 119.9° |
| CAQ | CAL | CAK | H14 | 121.0° | 120.0° |
| CAQ | CAL | CAK | CAP | 170.4° | 180.0° |
| CAQ | CAL | CAK | H11 | 70.6° | 60.0° |
| CAQ | CAL | CAK | H12 | 51.5° | 60.0° |
| CAQ | CAL | H13 | H14 | 116.9° | 120.0° |
| CAL | CAQ | NAO | H19 | 1.2° | 0.2° |
| CAL | CAK | CAP | H11 | 118.9° | 119.9° |
| CAL | CAK | CAP | H12 | 118.9° | 120.0° |
| CAL | CAK | CAP | NAN | 122.3° | 180.0° |
| CAL | CAK | CAP | OAB | 57.1° | 0.0° |
| CAL | CAK | H11 | H12 | 123.0° | 120.0° |
| CAK | CAL | H13 | H14 | 116.9° | 120.0° |
| CAK | CAP | NAN | OAB | 179.4° | 180.0° |
| CAK | CAP | NAN | CAU | 179.6° | 180.0° |
| CAK | CAP | NAN | H10 | 0.3° | 0.0° |
| CAP | CAK | H11 | H12 | 123.1° | 120.0° |
| CAP | CAK | CAL | H13 | 49.4° | 60.1° |
| CAP | CAK | CAL | H14 | 68.6° | 60.0° |
| OAD | CAJ | CAU | NAN | 50.3° | 65.0° |
| OAD | CAJ | CAU | H7 | 119.2° | 119.9° |
| OAD | CAJ | CAU | H8 | 119.2° | 120.0° |
| OAD | CAJ | CAU | CAI | 178.6° | 55.1° |
| OAD | CAJ | CAU | H6 | 64.3° | 175.0° |
| OAD | CAJ | H7 | H8 | 122.4° | 120.0° |
| CAP | NAN | CAU | H10 | 180.0° | 180.0° |
| CAP | NAN | CAU | CAJ | 115.2° | 84.9° |
| CAP | NAN | CAU | CAI | 112.8° | 155.0° |
| CAP | NAN | CAU | H6 | 0.8° | 35.0° |
| NAN | CAP | CAK | H11 | 3.4° | 60.1° |
| NAN | CAP | CAK | H12 | 118.7° | 60.0° |
| CAU | NAN | CAP | OAB | 0.2° | 0.0° |
| NAN | CAU | CAJ | CAI | 128.3° | 120.1° |
| NAN | CAU | CAJ | H6 | 114.6° | 120.0° |
| NAN | CAU | CAI | CAA | 85.9° | 64.9° |
| NAN | CAU | CAI | H6 | 113.6° | 119.9° |
| NAN | CAU | CAI | H4 | 33.9° | 175.0° |
| NAN | CAU | CAI | H5 | 154.3° | 55.1° |
| NAN | CAU | CAJ | H7 | 68.9° | 54.9° |
| NAN | CAU | CAJ | H8 | 169.4° | 175.0° |
| OAB | CAP | NAN | H10 | 179.8° | 180.0° |
| OAB | CAP | CAK | H11 | 176.0° | 120.0° |
| OAB | CAP | CAK | H12 | 61.9° | 120.0° |
| CAJ | CAU | CAI | CAA | 43.5° | 175.0° |
| CAJ | CAU | CAI | H6 | 117.0° | 120.0° |
| CAJ | CAU | CAI | H4 | 163.3° | 55.0° |
| CAJ | CAU | CAI | H5 | 76.4° | 65.0° |
| CAU | CAJ | H7 | H8 | 122.4° | 120.0° |
| CAU | CAJ | OAD | H9 | 180.0° | 180.0° |
| CAJ | CAU | NAN | H10 | 64.8° | 95.0° |
| CAA | CAI | CAU | H4 | 119.8° | 120.0° |
| CAA | CAI | CAU | H5 | 119.8° | 120.0° |
| CAI | CAA | H1 | H2 | 120.0° | 120.0° |
| CAI | CAA | H1 | H3 | 120.0° | 120.0° |
| CAI | CAA | H2 | H3 | 120.0° | 120.1° |
| CAA | CAI | H4 | H5 | 120.4° | 120.1° |
| CAA | CAI | CAU | H6 | 160.5° | 55.0° |
| CAU | CAI | CAA | H1 | 180.0° | 180.0° |
| CAU | CAI | CAA | H2 | 60.0° | 60.1° |
| CAU | CAI | CAA | H3 | 60.0° | 60.0° |
| CAU | CAI | H4 | H5 | 120.5° | 119.9° |
| CAI | CAU | CAJ | H7 | 59.4° | 175.0° |
| CAI | CAU | CAJ | H8 | 62.2° | 65.0° |
| CAI | CAU | NAN | H10 | 67.2° | 25.0° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H1 | CAA | CAI | H4 | 60.1° | 60.0° |
| H1 | CAA | CAI | H5 | 60.2° | 60.1° |
| H2 | CAA | CAI | H4 | 59.9° | 60.0° |
| H2 | CAA | CAI | H5 | 179.8° | 180.0° |
| H3 | CAA | CAI | H4 | 179.8° | NaN° |
| H3 | CAA | CAI | H5 | 59.9° | 60.0° |
| H4 | CAI | CAU | H6 | 79.7° | 65.0° |
| H5 | CAI | CAU | H6 | 40.6° | 175.0° |
| H6 | CAU | CAJ | H7 | 176.5° | 65.0° |
| H6 | CAU | CAJ | H8 | 54.9° | 55.0° |
| H6 | CAU | NAN | H10 | 179.2° | 145.0° |
| H7 | CAJ | OAD | H9 | 60.8° | 60.1° |
| H8 | CAJ | OAD | H9 | 60.9° | 60.0° |
| H11 | CAK | CAL | H13 | 168.4° | 180.0° |
| H11 | CAK | CAL | H14 | 50.3° | 60.0° |
| H12 | CAK | CAL | H13 | 69.5° | 60.0° |
| H12 | CAK | CAL | H14 | 172.4° | 180.0° |
| H15 | CAG | CAE | H16 | 3.2° | 0.0° |
| H16 | CAE | CAF | H17 | 4.5° | 0.0° |
| H17 | CAF | CAH | H18 | 2.3° | 0.0° |
