S30
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAT | CAL | sing | 1.51Å | 1.49Å | |
| CAL | CAM | sing | 1.38Å | 1.38Å | Aromatic |
| CAL | CAK | doub | 1.39Å | 1.41Å | Aromatic |
| CAM | CAE | doub | 1.38Å | 1.40Å | Aromatic |
| CAE | CAD | sing | 1.38Å | 1.41Å | Aromatic |
| CAD | CAC | doub | 1.38Å | 1.39Å | Aromatic |
| CAC | CAK | sing | 1.39Å | 1.41Å | Aromatic |
| CAK | NAJ | sing | 1.40Å | 1.40Å | |
| NAJ | CAI | sing | 1.35Å | 1.40Å | |
| NAJ | CAR | sing | 1.36Å | 1.39Å | |
| CAI | OAB | doub | 1.22Å | 1.24Å | |
| CAI | CAH | sing | 1.47Å | 1.40Å | |
| CAH | CAG | sing | 1.39Å | 1.43Å | Aromatic |
| CAH | CAP | doub | 1.41Å | 1.40Å | Aromatic |
| CAG | CAA | sing | 1.51Å | 1.57Å | |
| CAG | CAF | doub | 1.38Å | 1.42Å | Aromatic |
| CAF | CAN | sing | 1.39Å | 1.40Å | Aromatic |
| CAN | CAO | doub | 1.38Å | 1.39Å | Aromatic |
| CAO | CAP | sing | 1.40Å | 1.41Å | Aromatic |
| CAP | NAQ | sing | 1.36Å | 1.36Å | |
| NAQ | CAR | doub | 1.30Å | 1.35Å | |
| CAR | CAS | sing | 1.51Å | 1.54Å | |
| CAS | NAV | sing | 1.46Å | 1.49Å | |
| NAV | NAU | sing | 1.40Å | 1.23Å | Aromatic |
| NAV | C6 | sing | 1.36Å | 1.34Å | Aromatic |
| NAU | CAZ | doub | 1.31Å | 1.31Å | Aromatic |
| C6 | N1 | sing | 1.33Å | 1.33Å | Aromatic |
| C6 | C5 | doub | 1.41Å | 1.37Å | Aromatic |
| N1 | C2 | doub | 1.31Å | 1.34Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.32Å | Aromatic |
| N3 | C4 | doub | 1.33Å | 1.35Å | Aromatic |
| C4 | NBE | sing | 1.38Å | 1.32Å | |
| C4 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | CAZ | sing | 1.46Å | 1.40Å | Aromatic |
| CAZ | CBD | sing | 1.43Å | 1.41Å | |
| CBD | CBF | trip | 1.17Å | 1.16Å | |
| CBF | CBG | sing | 1.47Å | 1.46Å | |
| CBG | OBH | sing | 1.43Å | 1.44Å | |
| CAT | HAT1 | sing | 1.09Å | 1.10Å | |
| CAT | HAT2 | sing | 1.09Å | 1.10Å | |
| CAT | HAT3 | sing | 1.09Å | 1.10Å | |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAA | HAA1 | sing | 1.09Å | 1.10Å | |
| CAA | HAA2 | sing | 1.09Å | 1.10Å | |
| CAA | HAA3 | sing | 1.09Å | 1.10Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAN | HAN | sing | 1.08Å | 1.08Å | |
| CAO | HAO | sing | 1.08Å | 1.08Å | |
| CAS | HAS1 | sing | 1.09Å | 1.10Å | |
| CAS | HAS2 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| NBE | HBE1 | sing | 0.97Å | 1.00Å | |
| NBE | HBE2 | sing | 0.97Å | 1.00Å | |
| CBG | HBG1 | sing | 1.09Å | 1.10Å | |
| CBG | HBG2 | sing | 1.09Å | 1.10Å | |
| OBH | HBH | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAT | CAL | CAM | 117.1° | 120.1° |
| CAT | CAL | CAK | 121.6° | 120.0° |
| CAL | CAT | HAT1 | 109.5° | 109.4° |
| CAL | CAT | HAT2 | 109.5° | 109.4° |
| CAL | CAT | HAT3 | 109.4° | 109.4° |
| CAM | CAL | CAK | 121.3° | 119.9° |
| CAL | CAM | CAE | 115.6° | 120.0° |
| CAL | CAM | HAM | 122.2° | 120.0° |
| CAL | CAK | CAC | 122.3° | 119.9° |
| CAL | CAK | NAJ | 123.5° | 120.0° |
| CAM | CAE | CAD | 124.5° | 120.2° |
| CAE | CAM | HAM | 122.2° | 120.0° |
| CAM | CAE | HAE | 117.8° | 119.9° |
| CAE | CAD | CAC | 119.0° | 120.1° |
| CAD | CAE | HAE | 117.7° | 119.9° |
| CAE | CAD | HAD | 120.5° | 120.0° |
| CAD | CAC | CAK | 117.2° | 119.9° |
| CAC | CAD | HAD | 120.5° | 119.9° |
| CAD | CAC | HAC | 121.4° | 120.1° |
| CAC | CAK | NAJ | 114.2° | 120.1° |
| CAK | CAC | HAC | 121.4° | 120.0° |
| CAK | NAJ | CAI | 118.2° | 119.7° |
| CAK | NAJ | CAR | 120.3° | 119.8° |
| CAI | NAJ | CAR | 121.4° | 120.5° |
| NAJ | CAI | OAB | 114.9° | 121.3° |
| NAJ | CAI | CAH | 119.5° | 117.4° |
| NAJ | CAR | NAQ | 118.5° | 123.4° |
| NAJ | CAR | CAS | 118.5° | 118.3° |
| OAB | CAI | CAH | 125.6° | 121.2° |
| CAI | CAH | CAG | 124.0° | 121.9° |
| CAI | CAH | CAP | 116.8° | 118.0° |
| CAG | CAH | CAP | 119.2° | 120.0° |
| CAH | CAG | CAA | 124.0° | 120.2° |
| CAH | CAG | CAF | 119.9° | 119.5° |
| CAH | CAP | CAO | 119.9° | 119.3° |
| CAH | CAP | NAQ | 122.5° | 119.0° |
| CAA | CAG | CAF | 116.1° | 120.3° |
| CAG | CAA | HAA1 | 109.5° | 109.5° |
| CAG | CAA | HAA2 | 109.5° | 109.5° |
| CAG | CAA | HAA3 | 109.4° | 109.5° |
| CAG | CAF | CAN | 120.1° | 120.6° |
| CAG | CAF | HAF | 119.9° | 119.7° |
| CAF | CAN | CAO | 119.8° | 120.8° |
| CAN | CAF | HAF | 119.9° | 119.7° |
| CAF | CAN | HAN | 120.1° | 119.6° |
| CAN | CAO | CAP | 121.1° | 119.7° |
| CAO | CAN | HAN | 120.1° | 119.6° |
| CAN | CAO | HAO | 119.5° | 120.2° |
| CAO | CAP | NAQ | 117.6° | 121.6° |
| CAP | CAO | HAO | 119.4° | 120.2° |
| CAP | NAQ | CAR | 121.3° | 121.6° |
| NAQ | CAR | CAS | 122.9° | 118.3° |
| CAR | CAS | NAV | 107.0° | 109.4° |
| CAR | CAS | HAS1 | 110.3° | 109.5° |
| CAR | CAS | HAS2 | 110.8° | 109.5° |
| CAS | NAV | NAU | 117.6° | 125.3° |
| CAS | NAV | C6 | 130.6° | 125.3° |
| NAV | CAS | HAS1 | 110.3° | 109.5° |
| NAV | CAS | HAS2 | 110.8° | 109.5° |
| NAU | NAV | C6 | 111.8° | 109.4° |
| NAV | NAU | CAZ | 109.6° | 109.9° |
| NAV | C6 | N1 | 135.5° | 134.4° |
| NAV | C6 | C5 | 107.1° | 107.0° |
| NAU | CAZ | C5 | 108.9° | 107.3° |
| NAU | CAZ | CBD | 121.3° | 126.4° |
| N1 | C6 | C5 | 117.3° | 118.7° |
| C6 | N1 | C2 | 124.4° | 120.7° |
| C6 | C5 | C4 | 118.2° | 118.5° |
| C6 | C5 | CAZ | 102.6° | 106.4° |
| N1 | C2 | N3 | 120.2° | 122.6° |
| N1 | C2 | H2 | 119.9° | 118.7° |
| C2 | N3 | C4 | 119.1° | 121.1° |
| N3 | C2 | H2 | 119.9° | 118.7° |
| N3 | C4 | NBE | 116.1° | 120.8° |
| N3 | C4 | C5 | 120.7° | 118.3° |
| NBE | C4 | C5 | 123.2° | 120.8° |
| C4 | NBE | HBE1 | 109.5° | 120.0° |
| C4 | NBE | HBE2 | 109.4° | 119.9° |
| C4 | C5 | CAZ | 139.2° | 135.0° |
| C5 | CAZ | CBD | 129.9° | 126.3° |
| CAZ | CBD | CBF | 177.3° | 179.9° |
| CBD | CBF | CBG | 179.7° | 180.0° |
| CBF | CBG | OBH | 109.8° | 109.5° |
| CBF | CBG | HBG1 | 109.4° | 109.5° |
| CBF | CBG | HBG2 | 109.3° | 109.5° |
| OBH | CBG | HBG1 | 109.4° | 109.5° |
| OBH | CBG | HBG2 | 109.3° | 109.5° |
| CBG | OBH | HBH | 109.5° | 114.0° |
| HAT1 | CAT | HAT2 | 109.5° | 109.5° |
| HAT1 | CAT | HAT3 | 109.5° | 109.5° |
| HAT2 | CAT | HAT3 | 109.5° | 109.5° |
| HAA1 | CAA | HAA2 | 109.5° | 109.4° |
| HAA1 | CAA | HAA3 | 109.5° | 109.5° |
| HAA2 | CAA | HAA3 | 109.5° | 109.5° |
| HAS1 | CAS | HAS2 | 107.6° | 109.5° |
| HBE1 | NBE | HBE2 | 109.5° | 120.0° |
| HBG1 | CBG | HBG2 | 109.7° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAT | CAL | CAM | CAK | 179.3° | 179.7° |
| CAT | CAL | CAM | CAE | 180.0° | 180.0° |
| CAT | CAL | CAK | CAC | 178.1° | 179.7° |
| CAT | CAL | CAK | NAJ | 0.3° | 0.0° |
| CAL | CAT | HAT1 | HAT2 | 120.0° | 120.0° |
| CAL | CAT | HAT1 | HAT3 | 120.0° | 119.9° |
| CAL | CAT | HAT2 | HAT3 | 120.0° | 120.0° |
| CAT | CAL | CAM | HAM | 0.0° | 0.1° |
| CAL | CAM | CAE | HAM | 180.0° | 179.9° |
| CAL | CAM | CAE | CAD | 1.0° | 0.0° |
| CAM | CAL | CAK | CAC | 1.1° | 0.6° |
| CAM | CAL | CAK | NAJ | 179.0° | 179.7° |
| CAM | CAL | CAT | HAT1 | 51.0° | 90.0° |
| CAM | CAL | CAT | HAT2 | 69.0° | 150.0° |
| CAM | CAL | CAT | HAT3 | 171.0° | 29.9° |
| CAL | CAM | CAE | HAE | 179.0° | 179.9° |
| CAK | CAL | CAM | CAE | 0.8° | 0.3° |
| CAL | CAK | CAC | CAD | 2.8° | 0.6° |
| CAL | CAK | CAC | NAJ | 178.0° | 179.7° |
| CAL | CAK | NAJ | CAI | 80.6° | 90.1° |
| CAL | CAK | NAJ | CAR | 103.3° | 89.7° |
| CAK | CAL | CAT | HAT1 | 129.7° | 90.3° |
| CAK | CAL | CAT | HAT2 | 110.2° | 29.7° |
| CAK | CAL | CAT | HAT3 | 9.7° | 149.7° |
| CAK | CAL | CAM | HAM | 179.2° | 179.7° |
| CAL | CAK | CAC | HAC | 177.2° | 179.7° |
| CAM | CAE | CAD | HAE | 180.0° | 179.9° |
| CAM | CAE | CAD | CAC | 0.7° | 0.0° |
| CAM | CAE | CAD | HAD | 179.3° | 180.0° |
| CAE | CAD | CAC | HAD | 180.0° | 180.0° |
| CAE | CAD | CAC | CAK | 2.5° | 0.3° |
| CAD | CAE | CAM | HAM | 179.0° | 179.9° |
| CAE | CAD | CAC | HAC | 177.5° | 180.0° |
| CAD | CAC | CAK | HAC | 180.0° | 179.7° |
| CAD | CAC | CAK | NAJ | 179.2° | 179.7° |
| CAC | CAD | CAE | HAE | 179.3° | 180.0° |
| CAC | CAK | NAJ | CAI | 97.4° | 90.2° |
| CAC | CAK | NAJ | CAR | 78.7° | 90.0° |
| CAK | CAC | CAD | HAD | 177.5° | 179.7° |
| CAK | NAJ | CAI | CAR | 176.0° | 179.8° |
| CAK | NAJ | CAI | OAB | 3.3° | 0.1° |
| CAK | NAJ | CAI | CAH | 178.2° | 180.0° |
| CAK | NAJ | CAR | NAQ | 178.1° | 179.7° |
| CAK | NAJ | CAR | CAS | 3.4° | 0.1° |
| NAJ | CAK | CAC | HAC | 0.8° | 0.0° |
| NAJ | CAI | OAB | CAH | 178.4° | 179.9° |
| NAJ | CAI | CAH | CAG | 178.2° | 180.0° |
| NAJ | CAI | CAH | CAP | 0.6° | 0.1° |
| CAI | NAJ | CAR | NAQ | 2.2° | 0.5° |
| CAI | NAJ | CAR | CAS | 179.4° | 179.7° |
| CAR | NAJ | CAI | OAB | 179.3° | 179.7° |
| CAR | NAJ | CAI | CAH | 2.1° | 0.2° |
| NAJ | CAR | NAQ | CAP | 0.7° | 0.5° |
| NAJ | CAR | NAQ | CAS | 178.4° | 179.8° |
| NAJ | CAR | CAS | NAV | 142.0° | 180.0° |
| NAJ | CAR | CAS | HAS1 | 98.0° | 60.0° |
| NAJ | CAR | CAS | HAS2 | 21.1° | 60.0° |
| OAB | CAI | CAH | CAG | 0.1° | 0.0° |
| OAB | CAI | CAH | CAP | 178.9° | 180.0° |
| CAI | CAH | CAG | CAP | 178.8° | 180.0° |
| CAI | CAH | CAG | CAA | 0.3° | 0.0° |
| CAI | CAH | CAG | CAF | 179.5° | 180.0° |
| CAI | CAH | CAP | CAO | 179.9° | 180.0° |
| CAI | CAH | CAP | NAQ | 0.9° | 0.1° |
| CAH | CAG | CAA | CAF | 179.8° | 179.9° |
| CAH | CAG | CAF | CAN | 0.6° | 0.1° |
| CAG | CAH | CAP | CAO | 1.0° | 0.0° |
| CAG | CAH | CAP | NAQ | 179.8° | 180.0° |
| CAH | CAG | CAA | HAA1 | 139.0° | 83.6° |
| CAH | CAG | CAA | HAA2 | 100.9° | 156.5° |
| CAH | CAG | CAA | HAA3 | 19.1° | 36.5° |
| CAH | CAG | CAF | HAF | 179.3° | 180.0° |
| CAP | CAH | CAG | CAA | 179.1° | 180.0° |
| CAP | CAH | CAG | CAF | 0.7° | 0.0° |
| CAH | CAP | CAO | CAN | 0.1° | 0.0° |
| CAH | CAP | CAO | NAQ | 179.2° | 179.9° |
| CAH | CAP | NAQ | CAR | 0.9° | 0.2° |
| CAH | CAP | CAO | HAO | 179.9° | 180.0° |
| CAA | CAG | CAF | CAN | 179.5° | 180.0° |
| CAG | CAA | HAA1 | HAA2 | 120.0° | 120.0° |
| CAG | CAA | HAA1 | HAA3 | 120.0° | 120.1° |
| CAG | CAA | HAA2 | HAA3 | 120.0° | 120.0° |
| CAA | CAG | CAF | HAF | 0.5° | 0.1° |
| CAG | CAF | CAN | HAF | 180.0° | 179.9° |
| CAG | CAF | CAN | CAO | 1.8° | 0.1° |
| CAF | CAG | CAA | HAA1 | 41.2° | 96.4° |
| CAF | CAG | CAA | HAA2 | 78.9° | 23.6° |
| CAF | CAG | CAA | HAA3 | 161.1° | 143.6° |
| CAG | CAF | CAN | HAN | 178.3° | 180.0° |
| CAF | CAN | CAO | HAN | 180.0° | 180.0° |
| CAF | CAN | CAO | CAP | 1.5° | 0.1° |
| CAF | CAN | CAO | HAO | 178.5° | 180.0° |
| CAN | CAO | CAP | HAO | 180.0° | 179.9° |
| CAN | CAO | CAP | NAQ | 179.1° | 180.0° |
| CAO | CAN | CAF | HAF | 178.2° | 180.0° |
| CAO | CAP | NAQ | CAR | 179.9° | 179.7° |
| CAP | CAO | CAN | HAN | 178.5° | 180.0° |
| CAP | NAQ | CAR | CAS | 179.0° | 179.7° |
| NAQ | CAP | CAO | HAO | 0.9° | 0.1° |
| NAQ | CAR | CAS | NAV | 36.4° | 0.2° |
| NAQ | CAR | CAS | HAS1 | 83.6° | 120.2° |
| NAQ | CAR | CAS | HAS2 | 157.3° | 119.8° |
| CAR | CAS | NAV | HAS1 | 120.0° | 120.0° |
| CAR | CAS | NAV | HAS2 | 121.0° | 120.0° |
| CAR | CAS | NAV | NAU | 98.1° | 90.1° |
| CAR | CAS | NAV | C6 | 80.0° | 90.3° |
| CAR | CAS | HAS1 | HAS2 | 121.0° | 120.0° |
| CAS | NAV | NAU | C6 | 178.4° | 179.7° |
| CAS | NAV | NAU | CAZ | 178.8° | 180.0° |
| CAS | NAV | C6 | N1 | 1.6° | 0.1° |
| CAS | NAV | C6 | C5 | 178.7° | 180.0° |
| NAV | CAS | HAS1 | HAS2 | 121.0° | 120.0° |
| NAU | NAV | C6 | N1 | 179.8° | 179.7° |
| NAU | NAV | C6 | C5 | 0.5° | 0.3° |
| NAV | NAU | CAZ | C5 | 0.0° | 0.2° |
| NAV | NAU | CAZ | CBD | 179.5° | 180.0° |
| NAU | NAV | CAS | HAS1 | 21.9° | 29.9° |
| NAU | NAV | CAS | HAS2 | 140.9° | 149.9° |
| C6 | NAV | NAU | CAZ | 0.3° | 0.3° |
| NAV | C6 | N1 | C5 | 179.7° | 180.0° |
| NAV | C6 | N1 | C2 | 178.9° | 180.0° |
| NAV | C6 | C5 | C4 | 179.7° | 180.0° |
| NAV | C6 | C5 | CAZ | 0.5° | 0.2° |
| C6 | NAV | CAS | HAS1 | 160.0° | 149.7° |
| C6 | NAV | CAS | HAS2 | 41.0° | 29.7° |
| NAU | CAZ | C5 | C6 | 0.3° | 0.0° |
| NAU | CAZ | C5 | C4 | 179.9° | 179.8° |
| NAU | CAZ | C5 | CBD | 179.4° | 179.8° |
| NAU | CAZ | CBD | CBF | 15.8° | 97.8° |
| C6 | N1 | C2 | N3 | 1.0° | 0.0° |
| N1 | C6 | C5 | C4 | 0.1° | 0.0° |
| N1 | C6 | C5 | CAZ | 179.8° | 179.8° |
| C6 | N1 | C2 | H2 | 179.0° | 180.0° |
| C5 | C6 | N1 | C2 | 0.8° | 0.0° |
| C6 | C5 | C4 | N3 | 0.5° | 0.0° |
| C6 | C5 | C4 | NBE | 179.4° | 180.0° |
| C6 | C5 | C4 | CAZ | 179.8° | 179.8° |
| C6 | C5 | CAZ | CBD | 179.1° | 179.9° |
| N1 | C2 | N3 | H2 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.4° | 0.0° |
| C2 | N3 | C4 | NBE | 179.3° | 180.0° |
| C2 | N3 | C4 | C5 | 0.3° | 0.0° |
| N3 | C4 | NBE | C5 | 179.0° | 180.0° |
| N3 | C4 | C5 | CAZ | 179.7° | 179.8° |
| C4 | N3 | C2 | H2 | 179.6° | 180.0° |
| N3 | C4 | NBE | HBE1 | 76.3° | 0.1° |
| N3 | C4 | NBE | HBE2 | 43.7° | 180.0° |
| NBE | C4 | C5 | CAZ | 0.8° | 0.2° |
| C4 | NBE | HBE1 | HBE2 | 120.0° | 179.9° |
| C4 | C5 | CAZ | CBD | 0.7° | 0.0° |
| C5 | C4 | NBE | HBE1 | 102.7° | 180.0° |
| C5 | C4 | NBE | HBE2 | 137.3° | 0.0° |
| C5 | CAZ | CBD | CBF | 164.9° | 82.0° |
| CAZ | CBD | CBF | CBG | 96.3° | 177.4° |
| CBD | CBF | CBG | OBH | 78.8° | 100.4° |
| CBD | CBF | CBG | HBG1 | 41.2° | 19.6° |
| CBD | CBF | CBG | HBG2 | 161.3° | 139.5° |
| CBF | CBG | OBH | HBG1 | 120.0° | 120.0° |
| CBF | CBG | OBH | HBG2 | 119.9° | 120.0° |
| CBF | CBG | HBG1 | HBG2 | 119.9° | 120.0° |
| CBF | CBG | OBH | HBH | 80.8° | 180.0° |
| OBH | CBG | HBG1 | HBG2 | 119.9° | 120.0° |
| HAT1 | CAT | HAT2 | HAT3 | 120.0° | 120.1° |
| HAM | CAM | CAE | HAE | 1.0° | 0.0° |
| HAE | CAE | CAD | HAD | 0.7° | 0.1° |
| HAD | CAD | CAC | HAC | 2.5° | 0.0° |
| HAA1 | CAA | HAA2 | HAA3 | 120.0° | 120.0° |
| HAF | CAF | CAN | HAN | 1.8° | 0.0° |
| HAN | CAN | CAO | HAO | 1.5° | 0.0° |
| HBG1 | CBG | OBH | HBH | 39.2° | 60.0° |
| HBG2 | CBG | OBH | HBH | 159.3° | 60.0° |
