C88
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAI | NAP | sing | 1.47Å | 1.47Å | |
| CAI | CAK | sing | 1.53Å | 1.54Å | |
| NAP | CAH | sing | 1.47Å | 1.47Å | |
| CAH | CAJ | sing | 1.53Å | 1.54Å | |
| CAK | CAY | sing | 1.53Å | 1.54Å | |
| CAY | CAJ | sing | 1.53Å | 1.54Å | |
| CAY | CAL | sing | 1.53Å | 1.54Å | |
| CAL | NAZ | sing | 1.47Å | 1.49Å | |
| N3 | C2 | doub | 1.32Å | 1.33Å | Aromatic |
| N3 | C4 | sing | 1.33Å | 1.35Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.33Å | Aromatic |
| NAZ | C4 | sing | 1.36Å | 1.34Å | Aromatic |
| NAZ | NAO | sing | 1.40Å | 1.24Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.39Å | Aromatic |
| N1 | C6 | doub | 1.33Å | 1.34Å | Aromatic |
| CAD | CAE | doub | 1.38Å | 1.40Å | Aromatic |
| CAD | CAS | sing | 1.39Å | 1.40Å | Aromatic |
| NAO | CAV | doub | 1.31Å | 1.34Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C5 | CAV | sing | 1.46Å | 1.40Å | Aromatic |
| C6 | NAC | sing | 1.38Å | 1.33Å | |
| CAV | CAS | sing | 1.48Å | 1.40Å | |
| CAE | CAU | sing | 1.39Å | 1.40Å | Aromatic |
| CAS | CAG | doub | 1.39Å | 1.41Å | Aromatic |
| CAA | OAQ | sing | 1.43Å | 1.44Å | |
| CAU | OAQ | sing | 1.36Å | 1.35Å | |
| CAU | CAR | doub | 1.39Å | 1.39Å | Aromatic |
| CAG | CAR | sing | 1.38Å | 1.40Å | Aromatic |
| CAR | CAB | sing | 1.51Å | 1.52Å | |
| CAJ | H1 | sing | 1.09Å | 1.10Å | |
| CAJ | H2 | sing | 1.09Å | 1.10Å | |
| CAH | H3 | sing | 1.09Å | 1.10Å | |
| CAH | H4 | sing | 1.09Å | 1.10Å | |
| NAP | H5 | sing | 1.01Å | 1.00Å | |
| CAI | H7 | sing | 1.09Å | 1.10Å | |
| CAI | H8 | sing | 1.09Å | 1.10Å | |
| CAK | H9 | sing | 1.09Å | 1.10Å | |
| CAK | H10 | sing | 1.09Å | 1.10Å | |
| CAY | H11 | sing | 1.09Å | 1.10Å | |
| CAL | H12 | sing | 1.09Å | 1.10Å | |
| CAL | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| NAC | H15 | sing | 0.97Å | 1.00Å | |
| NAC | H16 | sing | 0.97Å | 1.00Å | |
| CAG | H17 | sing | 1.08Å | 1.08Å | |
| CAB | H18 | sing | 1.09Å | 1.10Å | |
| CAB | H19 | sing | 1.09Å | 1.10Å | |
| CAB | H20 | sing | 1.09Å | 1.10Å | |
| CAA | H21 | sing | 1.09Å | 1.10Å | |
| CAA | H22 | sing | 1.09Å | 1.10Å | |
| CAA | H23 | sing | 1.09Å | 1.10Å | |
| CAE | H24 | sing | 1.08Å | 1.08Å | |
| CAD | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAP | CAI | CAK | 110.3° | 109.5° |
| CAI | NAP | CAH | 109.4° | 111.2° |
| CAI | NAP | H5 | 109.5° | 111.0° |
| NAP | CAI | H7 | 109.2° | 109.4° |
| NAP | CAI | H8 | 109.3° | 109.5° |
| CAI | CAK | CAY | 112.9° | 109.3° |
| CAK | CAI | H7 | 109.3° | 109.5° |
| CAK | CAI | H8 | 109.2° | 109.5° |
| CAI | CAK | H9 | 108.6° | 109.5° |
| CAI | CAK | H10 | 108.6° | 109.5° |
| NAP | CAH | CAJ | 108.4° | 109.5° |
| NAP | CAH | H3 | 109.8° | 109.5° |
| NAP | CAH | H4 | 109.7° | 109.4° |
| CAH | NAP | H5 | 109.5° | 111.0° |
| CAH | CAJ | CAY | 112.4° | 109.3° |
| CAH | CAJ | H1 | 108.8° | 109.5° |
| CAH | CAJ | H2 | 108.7° | 109.5° |
| CAJ | CAH | H3 | 109.7° | 109.5° |
| CAJ | CAH | H4 | 109.7° | 109.4° |
| CAK | CAY | CAJ | 109.7° | 109.1° |
| CAK | CAY | CAL | 109.3° | 109.5° |
| CAY | CAK | H9 | 108.6° | 109.4° |
| CAY | CAK | H10 | 108.6° | 109.5° |
| CAK | CAY | H11 | 110.0° | 109.5° |
| CAJ | CAY | CAL | 107.8° | 109.6° |
| CAY | CAJ | H1 | 108.7° | 109.5° |
| CAY | CAJ | H2 | 108.7° | 109.5° |
| CAJ | CAY | H11 | 110.0° | 109.5° |
| CAY | CAL | NAZ | 118.2° | 109.5° |
| CAL | CAY | H11 | 110.0° | 109.6° |
| CAY | CAL | H12 | 107.2° | 109.4° |
| CAY | CAL | H13 | 107.3° | 109.5° |
| CAL | NAZ | C4 | 126.4° | 125.3° |
| CAL | NAZ | NAO | 122.1° | 125.3° |
| NAZ | CAL | H12 | 107.3° | 109.5° |
| NAZ | CAL | H13 | 107.2° | 109.5° |
| C2 | N3 | C4 | 120.4° | 120.7° |
| N3 | C2 | N1 | 121.7° | 122.7° |
| N3 | C2 | H14 | 119.2° | 118.7° |
| N3 | C4 | NAZ | 133.6° | 134.5° |
| N3 | C4 | C5 | 119.7° | 118.7° |
| C2 | N1 | C6 | 121.1° | 121.1° |
| N1 | C2 | H14 | 119.2° | 118.7° |
| C4 | NAZ | NAO | 111.4° | 109.4° |
| NAZ | C4 | C5 | 106.6° | 106.9° |
| NAZ | NAO | CAV | 111.0° | 109.9° |
| C4 | C5 | C6 | 118.0° | 118.5° |
| C4 | C5 | CAV | 104.2° | 106.4° |
| N1 | C6 | C5 | 119.1° | 118.4° |
| N1 | C6 | NAC | 118.9° | 120.9° |
| CAE | CAD | CAS | 120.7° | 119.9° |
| CAD | CAE | CAU | 119.8° | 120.1° |
| CAD | CAE | H24 | 120.1° | 119.9° |
| CAE | CAD | H25 | 119.6° | 120.0° |
| CAD | CAS | CAV | 121.2° | 120.1° |
| CAD | CAS | CAG | 118.8° | 119.9° |
| CAS | CAD | H25 | 119.7° | 120.1° |
| NAO | CAV | C5 | 106.7° | 107.4° |
| NAO | CAV | CAS | 123.9° | 126.3° |
| C6 | C5 | CAV | 137.8° | 135.1° |
| C5 | C6 | NAC | 122.0° | 120.8° |
| C5 | CAV | CAS | 129.3° | 126.3° |
| C6 | NAC | H15 | 109.5° | 120.0° |
| C6 | NAC | H16 | 109.5° | 120.0° |
| CAV | CAS | CAG | 119.7° | 120.1° |
| CAE | CAU | OAQ | 122.2° | 119.9° |
| CAE | CAU | CAR | 120.1° | 120.2° |
| CAU | CAE | H24 | 120.1° | 120.0° |
| CAS | CAG | CAR | 120.8° | 120.0° |
| CAS | CAG | H17 | 119.6° | 120.0° |
| CAA | OAQ | CAU | 116.9° | 117.0° |
| OAQ | CAA | H21 | 109.5° | 109.4° |
| OAQ | CAA | H22 | 109.5° | 109.4° |
| OAQ | CAA | H23 | 109.5° | 109.5° |
| OAQ | CAU | CAR | 117.7° | 119.9° |
| CAU | CAR | CAG | 119.8° | 120.0° |
| CAU | CAR | CAB | 119.4° | 120.0° |
| CAG | CAR | CAB | 120.8° | 120.0° |
| CAR | CAG | H17 | 119.6° | 120.0° |
| CAR | CAB | H18 | 109.5° | 109.5° |
| CAR | CAB | H19 | 109.5° | 109.4° |
| CAR | CAB | H20 | 109.4° | 109.5° |
| H1 | CAJ | H2 | 109.4° | 109.5° |
| H3 | CAH | H4 | 109.5° | 109.5° |
| H7 | CAI | H8 | 109.5° | 109.4° |
| H9 | CAK | H10 | 109.5° | 109.6° |
| H12 | CAL | H13 | 109.5° | 109.4° |
| H15 | NAC | H16 | 109.5° | 120.0° |
| H18 | CAB | H19 | 109.4° | 109.5° |
| H18 | CAB | H20 | 109.5° | 109.5° |
| H19 | CAB | H20 | 109.5° | 109.5° |
| H21 | CAA | H22 | 109.5° | 109.5° |
| H21 | CAA | H23 | 109.4° | 109.5° |
| H22 | CAA | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAP | CAI | CAK | H7 | 120.1° | 120.0° |
| NAP | CAI | CAK | H8 | 120.1° | 120.1° |
| CAI | NAP | CAH | H5 | 120.0° | 124.1° |
| CAI | NAP | CAH | CAJ | 66.1° | 61.7° |
| NAP | CAI | CAK | CAY | 54.0° | 59.2° |
| CAI | NAP | CAH | H3 | 53.7° | 178.2° |
| CAI | NAP | CAH | H4 | 174.0° | 58.2° |
| NAP | CAI | H7 | H8 | 119.7° | 120.0° |
| NAP | CAI | CAK | H9 | 66.5° | 60.7° |
| NAP | CAI | CAK | H10 | 174.5° | 179.1° |
| CAK | CAI | NAP | CAH | 63.6° | 61.8° |
| CAI | CAK | CAY | H9 | 120.5° | 119.9° |
| CAI | CAK | CAY | H10 | 120.5° | 120.0° |
| CAI | CAK | CAY | CAJ | 46.5° | 57.6° |
| CAI | CAK | CAY | CAL | 164.5° | 177.6° |
| CAK | CAI | NAP | H5 | 176.4° | 174.2° |
| CAK | CAI | H7 | H8 | 119.6° | 120.0° |
| CAI | CAK | H9 | H10 | 118.4° | 120.1° |
| CAI | CAK | CAY | H11 | 74.6° | 62.2° |
| NAP | CAH | CAJ | H3 | 119.9° | 120.0° |
| NAP | CAH | CAJ | H4 | 119.8° | 119.9° |
| NAP | CAH | CAJ | CAY | 59.9° | 59.2° |
| NAP | CAH | CAJ | H1 | 179.7° | 179.1° |
| NAP | CAH | CAJ | H2 | 60.5° | 60.8° |
| NAP | CAH | H3 | H4 | 120.5° | 119.9° |
| CAH | NAP | CAI | H7 | 176.3° | 178.2° |
| CAH | NAP | CAI | H8 | 56.5° | 58.3° |
| CAH | CAJ | CAY | CAK | 49.7° | 57.6° |
| CAH | CAJ | CAY | H1 | 120.5° | 119.9° |
| CAH | CAJ | CAY | H2 | 120.5° | 120.0° |
| CAH | CAJ | CAY | CAL | 168.6° | 177.6° |
| CAH | CAJ | H1 | H2 | 118.7° | 120.1° |
| CAJ | CAH | H3 | H4 | 120.5° | 120.0° |
| CAJ | CAH | NAP | H5 | 173.9° | 174.2° |
| CAH | CAJ | CAY | H11 | 71.4° | 62.2° |
| CAK | CAY | CAJ | CAL | 118.9° | 119.9° |
| CAK | CAY | CAJ | H11 | 121.1° | 119.8° |
| CAK | CAY | CAL | H11 | 120.9° | 120.1° |
| CAK | CAY | CAL | NAZ | 70.2° | 175.0° |
| CAK | CAY | CAJ | H1 | 170.2° | 177.5° |
| CAK | CAY | CAJ | H2 | 70.7° | 62.4° |
| CAY | CAK | CAI | H7 | 174.1° | 179.2° |
| CAY | CAK | CAI | H8 | 66.2° | 60.9° |
| CAY | CAK | H9 | H10 | 118.4° | 120.1° |
| CAK | CAY | CAL | H12 | 168.5° | 65.0° |
| CAK | CAY | CAL | H13 | 51.0° | 54.9° |
| CAJ | CAY | CAL | H11 | 119.9° | 120.2° |
| CAJ | CAY | CAL | NAZ | 170.6° | 65.3° |
| CAY | CAJ | H1 | H2 | 118.7° | 120.1° |
| CAY | CAJ | CAH | H3 | 59.9° | 179.2° |
| CAY | CAJ | CAH | H4 | 179.7° | 60.8° |
| CAJ | CAY | CAK | H9 | 74.0° | 62.3° |
| CAJ | CAY | CAK | H10 | 167.0° | 177.6° |
| CAJ | CAY | CAL | H12 | 49.3° | 54.7° |
| CAJ | CAY | CAL | H13 | 68.2° | 174.6° |
| CAY | CAL | NAZ | H12 | 121.2° | 120.0° |
| CAY | CAL | NAZ | H13 | 121.2° | 120.0° |
| CAY | CAL | NAZ | C4 | 66.9° | 89.9° |
| CAY | CAL | NAZ | NAO | 117.7° | 89.7° |
| CAL | CAY | CAJ | H1 | 70.9° | 62.5° |
| CAL | CAY | CAJ | H2 | 48.2° | 57.5° |
| CAL | CAY | CAK | H9 | 44.0° | 57.6° |
| CAL | CAY | CAK | H10 | 75.0° | 62.5° |
| CAY | CAL | H12 | H13 | 116.1° | 120.0° |
| CAL | NAZ | C4 | N3 | 2.9° | 0.1° |
| CAL | NAZ | C4 | NAO | 175.9° | 179.7° |
| CAL | NAZ | C4 | C5 | 176.7° | 179.9° |
| CAL | NAZ | NAO | CAV | 177.9° | 179.9° |
| NAZ | CAL | CAY | H11 | 50.7° | 54.9° |
| NAZ | CAL | H12 | H13 | 116.1° | 120.0° |
| N3 | C2 | N1 | H14 | 180.0° | 180.0° |
| C2 | N3 | C4 | NAZ | 178.8° | 180.0° |
| C2 | N3 | C4 | C5 | 1.6° | 0.0° |
| N3 | C2 | N1 | C6 | 0.3° | 0.1° |
| C4 | N3 | C2 | N1 | 0.9° | 0.0° |
| N3 | C4 | NAZ | C5 | 179.6° | 180.0° |
| N3 | C4 | NAZ | NAO | 178.7° | 179.8° |
| N3 | C4 | C5 | C6 | 1.3° | 0.0° |
| N3 | C4 | C5 | CAV | 179.9° | 179.8° |
| C4 | N3 | C2 | H14 | 179.1° | 180.0° |
| C2 | N1 | C6 | C5 | 0.6° | 0.0° |
| C2 | N1 | C6 | NAC | 180.0° | 179.9° |
| C4 | NAZ | NAO | CAV | 1.9° | 0.2° |
| NAZ | C4 | C5 | C6 | 179.1° | 180.0° |
| NAZ | C4 | C5 | CAV | 0.4° | 0.2° |
| C4 | NAZ | CAL | H12 | 54.4° | 30.0° |
| C4 | NAZ | CAL | H13 | 171.9° | 150.0° |
| NAO | NAZ | C4 | C5 | 0.8° | 0.2° |
| NAZ | NAO | CAV | C5 | 2.1° | 0.1° |
| NAZ | NAO | CAV | CAS | 178.1° | 180.0° |
| NAO | NAZ | CAL | H12 | 121.1° | 150.3° |
| NAO | NAZ | CAL | H13 | 3.5° | 30.4° |
| C4 | C5 | C6 | N1 | 0.2° | 0.0° |
| C4 | C5 | CAV | NAO | 1.5° | 0.0° |
| C4 | C5 | C6 | CAV | 178.0° | 179.8° |
| C4 | C5 | C6 | NAC | 179.2° | 180.0° |
| C4 | C5 | CAV | CAS | 177.2° | 179.9° |
| N1 | C6 | C5 | NAC | 179.4° | 180.0° |
| N1 | C6 | C5 | CAV | 178.2° | 179.8° |
| C6 | N1 | C2 | H14 | 179.7° | 180.0° |
| N1 | C6 | NAC | H15 | 0.0° | 16.6° |
| N1 | C6 | NAC | H16 | 120.0° | 163.4° |
| CAE | CAD | CAS | H25 | 180.0° | 179.5° |
| CAE | CAD | CAS | CAV | 176.5° | 179.8° |
| CAD | CAE | CAU | H24 | 180.0° | 179.7° |
| CAE | CAD | CAS | CAG | 3.1° | 0.5° |
| CAD | CAE | CAU | OAQ | 179.3° | 179.8° |
| CAD | CAE | CAU | CAR | 0.4° | 0.2° |
| CAD | CAS | CAV | NAO | 47.6° | 44.2° |
| CAD | CAS | CAV | C5 | 137.3° | 135.6° |
| CAD | CAS | CAV | CAG | 173.3° | 179.7° |
| CAS | CAD | CAE | CAU | 1.8° | 0.5° |
| CAD | CAS | CAG | CAR | 2.9° | 0.2° |
| CAD | CAS | CAG | H17 | 177.0° | 179.7° |
| CAS | CAD | CAE | H24 | 178.2° | 179.8° |
| NAO | CAV | C5 | C6 | 179.7° | 179.8° |
| NAO | CAV | C5 | CAS | 175.7° | 179.9° |
| NAO | CAV | CAS | CAG | 125.7° | 135.5° |
| C6 | C5 | CAV | CAS | 4.6° | 0.1° |
| C5 | C6 | NAC | H15 | 179.4° | 163.4° |
| C5 | C6 | NAC | H16 | 60.6° | 16.7° |
| CAV | C5 | C6 | NAC | 1.2° | 0.3° |
| C5 | CAV | CAS | CAG | 49.4° | 44.7° |
| C6 | NAC | H15 | H16 | 120.0° | 179.9° |
| CAV | CAS | CAG | CAR | 176.4° | 179.9° |
| CAV | CAS | CAG | H17 | 3.5° | 0.0° |
| CAV | CAS | CAD | H25 | 3.5° | 0.3° |
| CAE | CAU | OAQ | CAA | 7.4° | 0.0° |
| CAE | CAU | OAQ | CAR | 179.0° | 180.0° |
| CAE | CAU | CAR | CAG | 0.2° | 0.0° |
| CAE | CAU | CAR | CAB | 179.1° | 180.0° |
| CAU | CAE | CAD | H25 | 178.2° | 180.0° |
| CAS | CAG | CAR | CAU | 1.5° | 0.0° |
| CAS | CAG | CAR | H17 | 180.0° | 180.0° |
| CAS | CAG | CAR | CAB | 177.8° | 180.0° |
| CAG | CAS | CAD | H25 | 176.9° | 180.0° |
| CAA | OAQ | CAU | CAR | 173.7° | 180.0° |
| OAQ | CAA | H21 | H22 | 120.0° | 120.0° |
| OAQ | CAA | H21 | H23 | 120.0° | 120.0° |
| OAQ | CAA | H22 | H23 | 120.0° | 120.0° |
| OAQ | CAU | CAR | CAG | 179.2° | 180.0° |
| OAQ | CAU | CAR | CAB | 0.1° | 0.0° |
| CAU | OAQ | CAA | H21 | 180.0° | 180.0° |
| CAU | OAQ | CAA | H22 | 60.0° | 60.0° |
| CAU | OAQ | CAA | H23 | 60.0° | 60.0° |
| OAQ | CAU | CAE | H24 | 0.6° | 0.1° |
| CAU | CAR | CAG | CAB | 179.3° | 180.0° |
| CAU | CAR | CAG | H17 | 178.5° | 180.0° |
| CAU | CAR | CAB | H18 | 89.7° | 90.0° |
| CAU | CAR | CAB | H19 | 150.3° | 30.0° |
| CAU | CAR | CAB | H20 | 30.3° | 150.0° |
| CAR | CAU | CAE | H24 | 179.6° | 179.9° |
| CAG | CAR | CAB | H18 | 89.6° | 90.0° |
| CAG | CAR | CAB | H19 | 30.3° | 150.0° |
| CAG | CAR | CAB | H20 | 150.3° | 30.0° |
| CAB | CAR | CAG | H17 | 2.2° | 0.0° |
| CAR | CAB | H18 | H19 | 120.0° | 120.0° |
| CAR | CAB | H18 | H20 | 120.0° | 120.0° |
| CAR | CAB | H19 | H20 | 120.0° | 120.0° |
| H1 | CAJ | CAH | H3 | 60.5° | 60.9° |
| H1 | CAJ | CAH | H4 | 59.8° | 59.2° |
| H1 | CAJ | CAY | H11 | 49.1° | 57.7° |
| H2 | CAJ | CAH | H3 | 179.6° | 59.2° |
| H2 | CAJ | CAH | H4 | 59.3° | 179.2° |
| H2 | CAJ | CAY | H11 | 168.2° | 177.8° |
| H3 | CAH | NAP | H5 | 66.3° | 54.2° |
| H4 | CAH | NAP | H5 | 54.0° | 65.8° |
| H5 | NAP | CAI | H7 | 56.3° | 54.2° |
| H5 | NAP | CAI | H8 | 63.5° | 65.8° |
| H7 | CAI | CAK | H9 | 53.5° | 59.3° |
| H7 | CAI | CAK | H10 | 65.4° | 60.9° |
| H8 | CAI | CAK | H9 | 173.3° | 179.2° |
| H8 | CAI | CAK | H10 | 54.4° | 59.1° |
| H9 | CAK | CAY | H11 | 164.9° | 177.9° |
| H10 | CAK | CAY | H11 | 46.0° | 57.8° |
| H11 | CAY | CAL | H12 | 70.6° | 174.9° |
| H11 | CAY | CAL | H13 | 171.9° | 65.2° |
| H18 | CAB | H19 | H20 | 120.0° | 120.0° |
| H21 | CAA | H22 | H23 | 119.9° | 120.1° |
| H24 | CAE | CAD | H25 | 1.8° | 0.3° |
