YIT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAA | CAI | sing | 1.38Å | 1.33Å | Aromatic |
| NAA | CAM | sing | 1.38Å | 1.33Å | Aromatic |
| CAI | CAH | sing | 1.39Å | 1.38Å | Aromatic |
| CAI | CAJ | doub | 1.41Å | 1.40Å | Aromatic |
| CAH | CAG | doub | 1.38Å | 1.39Å | Aromatic |
| CAG | CAL | sing | 1.39Å | 1.39Å | Aromatic |
| CAL | OBB | sing | 1.36Å | 1.38Å | |
| CAL | CAK | doub | 1.38Å | 1.41Å | Aromatic |
| OBB | CAO | sing | 1.43Å | 1.45Å | |
| CAK | CAJ | sing | 1.40Å | 1.42Å | Aromatic |
| CAJ | CAN | sing | 1.42Å | 1.34Å | Aromatic |
| CAN | CAM | doub | 1.36Å | 1.34Å | Aromatic |
| CAM | CAP | sing | 1.47Å | 1.55Å | |
| CAP | OBC | doub | 1.22Å | 1.23Å | |
| CAP | NAB | sing | 1.35Å | 1.35Å | |
| NAB | CAQ | sing | 1.40Å | 1.34Å | |
| CAQ | CAV | sing | 1.39Å | 1.40Å | Aromatic |
| CAQ | CAR | doub | 1.39Å | 1.39Å | Aromatic |
| CAV | CAU | doub | 1.38Å | 1.38Å | Aromatic |
| CAU | CAT | sing | 1.40Å | 1.40Å | Aromatic |
| CAR | CAS | sing | 1.38Å | 1.41Å | Aromatic |
| CAS | CAT | doub | 1.40Å | 1.41Å | Aromatic |
| CAT | CAW | sing | 1.47Å | 1.41Å | |
| CAW | CAX | sing | 1.51Å | 1.52Å | |
| CAW | NAC | doub | 1.30Å | 1.34Å | |
| CAX | CAZ | sing | 1.53Å | 1.54Å | |
| CAZ | CBA | sing | 1.53Å | 1.54Å | |
| NAC | NAD | sing | 1.40Å | 1.26Å | |
| NAD | CAY | sing | 1.38Å | 1.35Å | |
| CAY | NAF | doub | 1.30Å | 1.33Å | |
| CAY | NAE | sing | 1.38Å | 1.30Å | |
| NAA | HAA | sing | 0.97Å | 1.00Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAO | HAO1 | sing | 1.09Å | 1.10Å | |
| CAO | HAO2 | sing | 1.09Å | 1.10Å | |
| CAO | HAO3 | sing | 1.09Å | 1.10Å | |
| CAN | HAN | sing | 1.08Å | 1.08Å | |
| NAB | HAB | sing | 0.97Å | 1.00Å | |
| CAV | HAV | sing | 1.08Å | 1.08Å | |
| CAR | HAR | sing | 1.08Å | 1.08Å | |
| CAU | HAU | sing | 1.08Å | 1.08Å | |
| CAS | HAS | sing | 1.08Å | 1.08Å | |
| CAX | HAX1 | sing | 1.09Å | 1.10Å | |
| CAX | HAX2 | sing | 1.09Å | 1.10Å | |
| CAZ | HAZ1 | sing | 1.09Å | 1.10Å | |
| CAZ | HAZ2 | sing | 1.09Å | 1.10Å | |
| CBA | HBA1 | sing | 1.09Å | 1.10Å | |
| CBA | HBA2 | sing | 1.09Å | 1.10Å | |
| CBA | HBA3 | sing | 1.09Å | 1.10Å | |
| NAD | HAD | sing | 0.97Å | 1.00Å | |
| NAE | HAE1 | sing | 0.97Å | 1.00Å | |
| NAE | HAE2 | sing | 0.97Å | 1.00Å | |
| NAF | HAF | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAI | NAA | CAM | 108.0° | 108.8° |
| NAA | CAI | CAH | 131.4° | 133.1° |
| NAA | CAI | CAJ | 108.1° | 107.3° |
| CAI | NAA | HAA | 126.0° | 125.5° |
| NAA | CAM | CAN | 109.4° | 109.1° |
| NAA | CAM | CAP | 125.1° | 125.4° |
| CAM | NAA | HAA | 126.0° | 125.7° |
| CAH | CAI | CAJ | 120.5° | 119.6° |
| CAI | CAH | CAG | 120.0° | 120.1° |
| CAI | CAH | HAH | 120.0° | 120.0° |
| CAI | CAJ | CAK | 119.6° | 119.7° |
| CAI | CAJ | CAN | 106.2° | 106.9° |
| CAH | CAG | CAL | 121.2° | 120.5° |
| CAG | CAH | HAH | 120.0° | 120.0° |
| CAH | CAG | HAG | 119.4° | 119.7° |
| CAG | CAL | OBB | 116.0° | 119.8° |
| CAG | CAL | CAK | 119.3° | 120.4° |
| CAL | CAG | HAG | 119.4° | 119.7° |
| OBB | CAL | CAK | 124.7° | 119.8° |
| CAL | OBB | CAO | 118.2° | 117.0° |
| CAL | CAK | CAJ | 119.5° | 119.7° |
| CAL | CAK | HAK | 120.2° | 120.2° |
| OBB | CAO | HAO1 | 109.5° | 109.5° |
| OBB | CAO | HAO2 | 109.5° | 109.5° |
| OBB | CAO | HAO3 | 109.5° | 109.4° |
| CAK | CAJ | CAN | 134.2° | 133.3° |
| CAJ | CAK | HAK | 120.3° | 120.1° |
| CAJ | CAN | CAM | 108.3° | 107.8° |
| CAJ | CAN | HAN | 125.8° | 126.0° |
| CAN | CAM | CAP | 125.5° | 125.5° |
| CAM | CAN | HAN | 125.9° | 126.1° |
| CAM | CAP | OBC | 119.7° | 120.0° |
| CAM | CAP | NAB | 116.4° | 120.0° |
| OBC | CAP | NAB | 123.6° | 120.0° |
| CAP | NAB | CAQ | 126.9° | 120.0° |
| CAP | NAB | HAB | 116.5° | 120.0° |
| NAB | CAQ | CAV | 116.4° | 119.9° |
| NAB | CAQ | CAR | 125.0° | 119.9° |
| CAQ | NAB | HAB | 116.6° | 120.0° |
| CAV | CAQ | CAR | 118.5° | 120.2° |
| CAQ | CAV | CAU | 122.3° | 120.0° |
| CAQ | CAV | HAV | 118.9° | 120.0° |
| CAQ | CAR | CAS | 120.0° | 120.1° |
| CAQ | CAR | HAR | 120.0° | 120.0° |
| CAV | CAU | CAT | 119.8° | 119.9° |
| CAU | CAV | HAV | 118.9° | 120.0° |
| CAV | CAU | HAU | 120.1° | 120.0° |
| CAU | CAT | CAS | 118.3° | 119.9° |
| CAU | CAT | CAW | 120.8° | 120.1° |
| CAT | CAU | HAU | 120.1° | 120.1° |
| CAR | CAS | CAT | 121.0° | 119.9° |
| CAS | CAR | HAR | 120.0° | 120.0° |
| CAR | CAS | HAS | 119.5° | 120.0° |
| CAS | CAT | CAW | 120.9° | 120.1° |
| CAT | CAS | HAS | 119.4° | 120.0° |
| CAT | CAW | CAX | 122.3° | 120.0° |
| CAT | CAW | NAC | 119.0° | 120.0° |
| CAX | CAW | NAC | 118.8° | 120.0° |
| CAW | CAX | CAZ | 111.5° | 109.5° |
| CAW | CAX | HAX1 | 108.8° | 109.5° |
| CAW | CAX | HAX2 | 108.8° | 109.5° |
| CAW | NAC | NAD | 124.5° | 120.0° |
| CAX | CAZ | CBA | 110.2° | 109.5° |
| CAZ | CAX | HAX1 | 108.8° | 109.4° |
| CAZ | CAX | HAX2 | 108.8° | 109.4° |
| CAX | CAZ | HAZ1 | 109.2° | 109.4° |
| CAX | CAZ | HAZ2 | 109.2° | 109.5° |
| CBA | CAZ | HAZ1 | 109.2° | 109.4° |
| CBA | CAZ | HAZ2 | 109.2° | 109.5° |
| CAZ | CBA | HBA1 | 109.5° | 109.5° |
| CAZ | CBA | HBA2 | 109.5° | 109.5° |
| CAZ | CBA | HBA3 | 109.5° | 109.4° |
| NAC | NAD | CAY | 120.3° | 120.0° |
| NAC | NAD | HAD | 119.8° | 120.0° |
| NAD | CAY | NAF | 123.4° | 120.0° |
| NAD | CAY | NAE | 120.5° | 120.0° |
| CAY | NAD | HAD | 119.9° | 120.1° |
| NAF | CAY | NAE | 116.1° | 120.0° |
| CAY | NAF | HAF | 112.0° | 120.0° |
| CAY | NAE | HAE1 | 120.0° | 120.0° |
| CAY | NAE | HAE2 | 120.0° | 120.0° |
| HAO1 | CAO | HAO2 | 109.4° | 109.5° |
| HAO1 | CAO | HAO3 | 109.5° | 109.5° |
| HAO2 | CAO | HAO3 | 109.5° | 109.5° |
| HAX1 | CAX | HAX2 | 110.1° | 109.5° |
| HAZ1 | CAZ | HAZ2 | 109.7° | 109.5° |
| HBA1 | CBA | HBA2 | 109.5° | 109.5° |
| HBA1 | CBA | HBA3 | 109.5° | 109.5° |
| HBA2 | CBA | HBA3 | 109.5° | 109.4° |
| HAE1 | NAE | HAE2 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAI | NAA | CAM | HAA | 180.0° | 179.8° |
| NAA | CAI | CAH | CAJ | 178.5° | 179.9° |
| NAA | CAI | CAH | CAG | 179.4° | 180.0° |
| NAA | CAI | CAJ | CAK | 179.8° | 180.0° |
| NAA | CAI | CAJ | CAN | 0.3° | 0.0° |
| CAI | NAA | CAM | CAN | 0.8° | 0.0° |
| CAI | NAA | CAM | CAP | 178.5° | 180.0° |
| NAA | CAI | CAH | HAH | 0.6° | 0.1° |
| CAM | NAA | CAI | CAH | 179.3° | 180.0° |
| CAM | NAA | CAI | CAJ | 0.7° | 0.0° |
| NAA | CAM | CAN | CAJ | 0.6° | 0.0° |
| NAA | CAM | CAN | CAP | 177.7° | 180.0° |
| NAA | CAM | CAP | OBC | 170.6° | 180.0° |
| NAA | CAM | CAP | NAB | 3.5° | 0.1° |
| NAA | CAM | CAN | HAN | 179.4° | 180.0° |
| CAI | CAH | CAG | HAH | 180.0° | 179.9° |
| CAI | CAH | CAG | CAL | 0.5° | 0.1° |
| CAH | CAI | CAJ | CAK | 1.0° | 0.0° |
| CAH | CAI | CAJ | CAN | 179.1° | 180.0° |
| CAH | CAI | NAA | HAA | 0.7° | 0.2° |
| CAI | CAH | CAG | HAG | 179.5° | 180.0° |
| CAJ | CAI | CAH | CAG | 1.0° | 0.1° |
| CAI | CAJ | CAK | CAL | 0.6° | 0.0° |
| CAI | CAJ | CAK | CAN | 179.9° | 180.0° |
| CAI | CAJ | CAN | CAM | 0.2° | 0.0° |
| CAJ | CAI | NAA | HAA | 179.3° | 179.8° |
| CAJ | CAI | CAH | HAH | 179.1° | 180.0° |
| CAI | CAJ | CAK | HAK | 179.4° | 180.0° |
| CAI | CAJ | CAN | HAN | 179.9° | 180.0° |
| CAH | CAG | CAL | HAG | 180.0° | 179.9° |
| CAH | CAG | CAL | OBB | 179.2° | 180.0° |
| CAH | CAG | CAL | CAK | 0.1° | 0.1° |
| CAG | CAL | OBB | CAK | 179.3° | 180.0° |
| CAG | CAL | OBB | CAO | 168.8° | 0.0° |
| CAG | CAL | CAK | CAJ | 0.2° | 0.0° |
| CAL | CAG | CAH | HAH | 179.5° | 180.0° |
| CAG | CAL | CAK | HAK | 179.9° | 180.0° |
| OBB | CAL | CAK | CAJ | 179.1° | 180.0° |
| OBB | CAL | CAG | HAG | 0.8° | 0.0° |
| OBB | CAL | CAK | HAK | 0.9° | 0.0° |
| CAL | OBB | CAO | HAO1 | 180.0° | 180.0° |
| CAL | OBB | CAO | HAO2 | 60.0° | 60.0° |
| CAL | OBB | CAO | HAO3 | 60.0° | 60.0° |
| CAK | CAL | OBB | CAO | 11.9° | 180.0° |
| CAL | CAK | CAJ | HAK | 180.0° | 180.0° |
| CAL | CAK | CAJ | CAN | 179.5° | 180.0° |
| CAK | CAL | CAG | HAG | 179.9° | 180.0° |
| OBB | CAO | HAO1 | HAO2 | 120.0° | 120.0° |
| OBB | CAO | HAO1 | HAO3 | 120.0° | 119.9° |
| OBB | CAO | HAO2 | HAO3 | 120.0° | 120.0° |
| CAK | CAJ | CAN | CAM | 179.7° | 180.0° |
| CAK | CAJ | CAN | HAN | 0.3° | 0.0° |
| CAJ | CAN | CAM | HAN | 180.0° | 180.0° |
| CAJ | CAN | CAM | CAP | 178.2° | 180.0° |
| CAN | CAJ | CAK | HAK | 0.4° | 0.0° |
| CAN | CAM | CAP | OBC | 6.7° | 0.0° |
| CAN | CAM | CAP | NAB | 179.2° | 180.0° |
| CAN | CAM | NAA | HAA | 179.2° | 179.7° |
| CAM | CAP | OBC | NAB | 173.6° | 180.0° |
| CAM | CAP | NAB | CAQ | 175.6° | 174.9° |
| CAP | CAM | NAA | HAA | 1.5° | 0.2° |
| CAP | CAM | CAN | HAN | 1.8° | 0.0° |
| CAM | CAP | NAB | HAB | 4.4° | 5.2° |
| OBC | CAP | NAB | CAQ | 1.8° | 5.1° |
| OBC | CAP | NAB | HAB | 178.2° | 174.9° |
| CAP | NAB | CAQ | HAB | 180.0° | 179.9° |
| CAP | NAB | CAQ | CAV | 172.2° | 146.7° |
| CAP | NAB | CAQ | CAR | 10.6° | 33.7° |
| NAB | CAQ | CAV | CAR | 177.4° | 179.7° |
| NAB | CAQ | CAV | CAU | 177.2° | 180.0° |
| NAB | CAQ | CAR | CAS | 177.8° | 180.0° |
| NAB | CAQ | CAV | HAV | 2.8° | 0.1° |
| NAB | CAQ | CAR | HAR | 2.2° | 0.1° |
| CAQ | CAV | CAU | HAV | 180.0° | 180.0° |
| CAQ | CAV | CAU | CAT | 1.4° | 0.0° |
| CAV | CAQ | CAR | CAS | 0.6° | 0.3° |
| CAV | CAQ | NAB | HAB | 7.8° | 33.3° |
| CAV | CAQ | CAR | HAR | 179.4° | 179.7° |
| CAQ | CAV | CAU | HAU | 178.6° | 179.9° |
| CAR | CAQ | CAV | CAU | 0.3° | 0.3° |
| CAQ | CAR | CAS | HAR | 180.0° | 180.0° |
| CAQ | CAR | CAS | CAT | 0.2° | 0.1° |
| CAR | CAQ | NAB | HAB | 169.4° | 146.4° |
| CAR | CAQ | CAV | HAV | 179.8° | 179.8° |
| CAQ | CAR | CAS | HAS | 179.8° | 180.0° |
| CAV | CAU | CAT | HAU | 180.0° | 179.9° |
| CAV | CAU | CAT | CAS | 1.7° | 0.2° |
| CAV | CAU | CAT | CAW | 178.3° | 179.9° |
| CAU | CAT | CAS | CAR | 0.9° | 0.2° |
| CAU | CAT | CAS | CAW | 180.0° | 179.8° |
| CAU | CAT | CAW | CAX | 152.4° | 180.0° |
| CAU | CAT | CAW | NAC | 26.7° | 0.0° |
| CAT | CAU | CAV | HAV | 178.6° | 180.0° |
| CAU | CAT | CAS | HAS | 179.1° | 179.8° |
| CAR | CAS | CAT | HAS | 180.0° | 180.0° |
| CAR | CAS | CAT | CAW | 179.1° | 180.0° |
| CAS | CAT | CAW | CAX | 27.5° | 0.2° |
| CAS | CAT | CAW | NAC | 153.3° | 179.8° |
| CAT | CAS | CAR | HAR | 179.7° | 180.0° |
| CAS | CAT | CAU | HAU | 178.3° | 179.8° |
| CAT | CAW | CAX | NAC | 179.1° | 180.0° |
| CAT | CAW | CAX | CAZ | 113.4° | 95.5° |
| CAT | CAW | NAC | NAD | 179.8° | 175.5° |
| CAW | CAT | CAU | HAU | 1.8° | 0.0° |
| CAW | CAT | CAS | HAS | 0.9° | 0.0° |
| CAT | CAW | CAX | HAX1 | 126.6° | 144.6° |
| CAT | CAW | CAX | HAX2 | 6.6° | 24.5° |
| CAW | CAX | CAZ | HAX1 | 120.0° | 120.0° |
| CAW | CAX | CAZ | HAX2 | 120.0° | 120.1° |
| CAW | CAX | CAZ | CBA | 179.3° | 175.1° |
| CAX | CAW | NAC | NAD | 1.0° | 4.4° |
| CAW | CAX | HAX1 | HAX2 | 119.2° | 120.1° |
| CAW | CAX | CAZ | HAZ1 | 60.7° | 55.1° |
| CAW | CAX | CAZ | HAZ2 | 59.3° | 64.9° |
| NAC | CAW | CAX | CAZ | 67.4° | 84.6° |
| CAW | NAC | NAD | CAY | 177.6° | 174.8° |
| NAC | CAW | CAX | HAX1 | 52.6° | 35.4° |
| NAC | CAW | CAX | HAX2 | 172.6° | 155.5° |
| CAW | NAC | NAD | HAD | 2.4° | 5.2° |
| CAX | CAZ | CBA | HAZ1 | 120.0° | 120.0° |
| CAX | CAZ | CBA | HAZ2 | 120.0° | 120.0° |
| CAZ | CAX | HAX1 | HAX2 | 119.2° | 119.9° |
| CAX | CAZ | HAZ1 | HAZ2 | 119.7° | 120.0° |
| CAX | CAZ | CBA | HBA1 | 180.0° | 60.0° |
| CAX | CAZ | CBA | HBA2 | 60.0° | 180.0° |
| CAX | CAZ | CBA | HBA3 | 60.0° | 60.0° |
| CBA | CAZ | CAX | HAX1 | 59.3° | 64.9° |
| CBA | CAZ | CAX | HAX2 | 60.7° | 55.0° |
| CBA | CAZ | HAZ1 | HAZ2 | 119.7° | 120.0° |
| CAZ | CBA | HBA1 | HBA2 | 120.0° | 120.0° |
| CAZ | CBA | HBA1 | HBA3 | 120.0° | 120.0° |
| CAZ | CBA | HBA2 | HBA3 | 120.0° | 119.9° |
| NAC | NAD | CAY | HAD | 180.0° | 180.0° |
| NAC | NAD | CAY | NAF | 178.8° | 0.1° |
| NAC | NAD | CAY | NAE | 0.5° | 180.0° |
| NAD | CAY | NAF | NAE | 178.4° | 180.0° |
| NAD | CAY | NAE | HAE1 | 178.4° | 0.0° |
| NAD | CAY | NAE | HAE2 | 1.5° | 179.9° |
| NAD | CAY | NAF | HAF | 178.4° | 180.0° |
| NAF | CAY | NAD | HAD | 1.1° | 180.0° |
| NAF | CAY | NAE | HAE1 | 0.0° | 180.0° |
| NAF | CAY | NAE | HAE2 | 180.0° | 0.0° |
| NAE | CAY | NAD | HAD | 179.5° | 0.0° |
| CAY | NAE | HAE1 | HAE2 | 180.0° | 179.9° |
| NAE | CAY | NAF | HAF | 0.0° | 0.1° |
| HAH | CAH | CAG | HAG | 0.5° | 0.1° |
| HAO1 | CAO | HAO2 | HAO3 | 120.0° | 120.0° |
| HAV | CAV | CAU | HAU | 1.4° | 0.0° |
| HAR | CAR | CAS | HAS | 0.3° | 0.0° |
| HAX1 | CAX | CAZ | HAZ1 | 179.3° | 175.1° |
| HAX1 | CAX | CAZ | HAZ2 | 60.7° | 55.1° |
| HAX2 | CAX | CAZ | HAZ1 | 59.3° | 64.9° |
| HAX2 | CAX | CAZ | HAZ2 | 179.3° | 175.1° |
| HAZ1 | CAZ | CBA | HBA1 | 60.0° | 60.0° |
| HAZ1 | CAZ | CBA | HBA2 | 180.0° | 60.0° |
| HAZ1 | CAZ | CBA | HBA3 | 60.0° | 180.0° |
| HAZ2 | CAZ | CBA | HBA1 | 60.0° | 180.0° |
| HAZ2 | CAZ | CBA | HBA2 | 60.0° | 59.9° |
| HAZ2 | CAZ | CBA | HBA3 | 180.0° | 60.0° |
| HBA1 | CBA | HBA2 | HBA3 | 120.0° | 120.0° |
