UGI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAX | CAQ | sing | 1.39Å | 1.33Å | |
| CAQ | CAR | doub | 1.39Å | 1.39Å | Aromatic |
| CAQ | NAP | sing | 1.33Å | 1.34Å | Aromatic |
| CAR | CAS | sing | 1.38Å | 1.40Å | Aromatic |
| NAP | CAO | doub | 1.32Å | 1.39Å | Aromatic |
| FAZ | CAY | sing | 1.40Å | 1.29Å | |
| CAS | CAY | sing | 1.51Å | 1.41Å | |
| CAS | CAH | doub | 1.40Å | 1.40Å | Aromatic |
| CAO | CAH | sing | 1.39Å | 1.40Å | Aromatic |
| CAY | FBA | sing | 1.40Å | 1.25Å | |
| CAY | FBB | sing | 1.40Å | 1.24Å | |
| CAH | C4 | sing | 1.48Å | 1.39Å | |
| C4 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| N3 | C2 | doub | 1.32Å | 1.34Å | Aromatic |
| CAJ | CAK | sing | 1.53Å | 1.49Å | |
| CAJ | NAG | sing | 1.47Å | 1.48Å | |
| CAK | OAL | sing | 1.43Å | 1.41Å | |
| C6 | NAG | sing | 1.39Å | 1.34Å | |
| C6 | N1 | doub | 1.33Å | 1.34Å | Aromatic |
| NAG | CAN | sing | 1.47Å | 1.49Å | |
| C2 | N1 | sing | 1.33Å | 1.33Å | Aromatic |
| C2 | NAI | sing | 1.38Å | 1.31Å | |
| CAT | NAI | sing | 1.49Å | 1.45Å | |
| CAT | CAU | sing | 1.55Å | 1.50Å | |
| OAL | CAM | sing | 1.43Å | 1.42Å | |
| NAI | CAW | sing | 1.48Å | 1.47Å | |
| CAN | CAM | sing | 1.53Å | 1.50Å | |
| CAU | CAV | sing | 1.55Å | 1.49Å | |
| CAW | CAV | sing | 1.54Å | 1.51Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| CAR | H2 | sing | 1.08Å | 1.08Å | |
| NAX | H3 | sing | 0.97Å | 1.00Å | |
| NAX | H4 | sing | 0.97Å | 1.00Å | |
| CAO | H5 | sing | 1.08Å | 1.08Å | |
| CAT | H6 | sing | 1.09Å | 1.10Å | |
| CAT | H7 | sing | 1.09Å | 1.10Å | |
| CAU | H8 | sing | 1.09Å | 1.10Å | |
| CAU | H9 | sing | 1.09Å | 1.10Å | |
| CAV | H10 | sing | 1.09Å | 1.10Å | |
| CAV | H11 | sing | 1.09Å | 1.10Å | |
| CAW | H12 | sing | 1.09Å | 1.10Å | |
| CAW | H13 | sing | 1.09Å | 1.10Å | |
| CAJ | H14 | sing | 1.09Å | 1.10Å | |
| CAJ | H15 | sing | 1.09Å | 1.10Å | |
| CAK | H16 | sing | 1.09Å | 1.10Å | |
| CAK | H17 | sing | 1.09Å | 1.10Å | |
| CAM | H18 | sing | 1.09Å | 1.10Å | |
| CAM | H19 | sing | 1.09Å | 1.10Å | |
| CAN | H20 | sing | 1.09Å | 1.10Å | |
| CAN | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAX | CAQ | CAR | 119.5° | 119.6° |
| NAX | CAQ | NAP | 119.5° | 119.5° |
| CAQ | NAX | H3 | 109.5° | 120.0° |
| CAQ | NAX | H4 | 109.4° | 120.1° |
| CAR | CAQ | NAP | 121.0° | 120.9° |
| CAQ | CAR | CAS | 121.9° | 119.2° |
| CAQ | CAR | H2 | 119.0° | 120.4° |
| CAQ | NAP | CAO | 118.9° | 121.7° |
| CAR | CAS | CAY | 120.0° | 120.8° |
| CAR | CAS | CAH | 117.0° | 118.4° |
| CAS | CAR | H2 | 119.0° | 120.4° |
| NAP | CAO | CAH | 121.8° | 120.7° |
| NAP | CAO | H5 | 119.1° | 119.6° |
| FAZ | CAY | CAS | 112.3° | 109.5° |
| FAZ | CAY | FBA | 106.6° | 109.5° |
| FAZ | CAY | FBB | 107.3° | 109.4° |
| CAY | CAS | CAH | 123.0° | 120.8° |
| CAS | CAY | FBA | 108.2° | 109.5° |
| CAS | CAY | FBB | 113.0° | 109.4° |
| CAS | CAH | CAO | 119.4° | 119.0° |
| CAS | CAH | C4 | 126.6° | 120.5° |
| CAO | CAH | C4 | 114.0° | 120.5° |
| CAH | CAO | H5 | 119.1° | 119.6° |
| FBA | CAY | FBB | 109.2° | 109.5° |
| CAH | C4 | C5 | 120.5° | 120.5° |
| CAH | C4 | N3 | 120.6° | 120.5° |
| C5 | C4 | N3 | 118.9° | 119.1° |
| C4 | C5 | C6 | 119.2° | 118.4° |
| C4 | C5 | H1 | 120.4° | 120.8° |
| C4 | N3 | C2 | 120.6° | 120.8° |
| C5 | C6 | NAG | 122.1° | 120.4° |
| C5 | C6 | N1 | 119.6° | 119.2° |
| C6 | C5 | H1 | 120.4° | 120.9° |
| N3 | C2 | N1 | 121.8° | 121.8° |
| N3 | C2 | NAI | 120.3° | 119.1° |
| CAK | CAJ | NAG | 110.7° | 109.2° |
| CAJ | CAK | OAL | 107.1° | 109.3° |
| CAK | CAJ | H14 | 109.2° | 109.5° |
| CAK | CAJ | H15 | 109.2° | 109.5° |
| CAJ | CAK | H16 | 110.1° | 109.5° |
| CAJ | CAK | H17 | 110.1° | 109.5° |
| CAJ | NAG | C6 | 119.8° | 111.0° |
| CAJ | NAG | CAN | 121.8° | 110.7° |
| NAG | CAJ | H14 | 109.2° | 109.4° |
| NAG | CAJ | H15 | 109.2° | 109.5° |
| CAK | OAL | CAM | 109.0° | 113.8° |
| OAL | CAK | H16 | 110.0° | 109.5° |
| OAL | CAK | H17 | 110.1° | 109.5° |
| NAG | C6 | N1 | 118.3° | 120.4° |
| C6 | NAG | CAN | 118.4° | 111.0° |
| C6 | N1 | C2 | 119.9° | 120.8° |
| NAG | CAN | CAM | 114.1° | 109.3° |
| NAG | CAN | H20 | 108.3° | 109.5° |
| NAG | CAN | H21 | 108.3° | 109.5° |
| N1 | C2 | NAI | 117.9° | 119.1° |
| C2 | NAI | CAT | 123.6° | 111.0° |
| C2 | NAI | CAW | 125.0° | 111.0° |
| NAI | CAT | CAU | 105.0° | 103.2° |
| CAT | NAI | CAW | 109.8° | 105.9° |
| NAI | CAT | H6 | 110.6° | 110.7° |
| NAI | CAT | H7 | 110.6° | 110.7° |
| CAT | CAU | CAV | 103.9° | 102.9° |
| CAU | CAT | H6 | 110.6° | 110.6° |
| CAU | CAT | H7 | 110.6° | 110.6° |
| CAT | CAU | H8 | 110.9° | 110.7° |
| CAT | CAU | H9 | 110.9° | 110.7° |
| OAL | CAM | CAN | 110.9° | 109.2° |
| OAL | CAM | H18 | 109.1° | 109.5° |
| OAL | CAM | H19 | 109.1° | 109.5° |
| NAI | CAW | CAV | 104.0° | 107.1° |
| NAI | CAW | H12 | 110.8° | 109.9° |
| NAI | CAW | H13 | 110.8° | 109.9° |
| CAN | CAM | H18 | 109.1° | 109.5° |
| CAN | CAM | H19 | 109.1° | 109.6° |
| CAM | CAN | H20 | 108.3° | 109.5° |
| CAM | CAN | H21 | 108.3° | 109.5° |
| CAU | CAV | CAW | 102.6° | 105.1° |
| CAV | CAU | H8 | 110.9° | 110.7° |
| CAV | CAU | H9 | 110.9° | 110.7° |
| CAU | CAV | H10 | 111.2° | 110.3° |
| CAU | CAV | H11 | 111.2° | 110.3° |
| CAW | CAV | H10 | 111.2° | 110.3° |
| CAW | CAV | H11 | 111.1° | 110.4° |
| CAV | CAW | H12 | 110.8° | 109.9° |
| CAV | CAW | H13 | 110.8° | 109.9° |
| H3 | NAX | H4 | 109.5° | 120.0° |
| H6 | CAT | H7 | 109.5° | 110.8° |
| H8 | CAU | H9 | 109.4° | 110.8° |
| H10 | CAV | H11 | 109.5° | 110.3° |
| H12 | CAW | H13 | 109.4° | 110.0° |
| H14 | CAJ | H15 | 109.4° | 109.6° |
| H16 | CAK | H17 | 109.5° | 109.5° |
| H18 | CAM | H19 | 109.5° | 109.6° |
| H20 | CAN | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAX | CAQ | CAR | NAP | 179.6° | 180.0° |
| NAX | CAQ | CAR | CAS | 179.6° | 180.0° |
| NAX | CAQ | NAP | CAO | 179.8° | 180.0° |
| NAX | CAQ | CAR | H2 | 0.4° | 0.0° |
| CAQ | NAX | H3 | H4 | 120.0° | 180.0° |
| CAQ | CAR | CAS | H2 | 180.0° | 180.0° |
| CAR | CAQ | NAP | CAO | 0.2° | 0.0° |
| CAQ | CAR | CAS | CAY | 179.5° | 180.0° |
| CAQ | CAR | CAS | CAH | 0.3° | 0.3° |
| CAR | CAQ | NAX | H3 | 179.6° | 0.0° |
| CAR | CAQ | NAX | H4 | 60.4° | 180.0° |
| NAP | CAQ | CAR | CAS | 0.0° | 0.0° |
| CAQ | NAP | CAO | CAH | 0.2° | 0.3° |
| NAP | CAQ | CAR | H2 | 180.0° | 180.0° |
| NAP | CAQ | NAX | H3 | 0.0° | 180.0° |
| NAP | CAQ | NAX | H4 | 120.0° | 0.0° |
| CAQ | NAP | CAO | H5 | 179.8° | 180.0° |
| CAR | CAS | CAY | FAZ | 9.5° | 6.1° |
| CAR | CAS | CAY | CAH | 179.7° | 179.6° |
| CAR | CAS | CAH | CAO | 0.3° | 0.6° |
| CAR | CAS | CAY | FBA | 107.8° | 113.9° |
| CAR | CAS | CAY | FBB | 131.1° | 126.0° |
| CAR | CAS | CAH | C4 | 179.1° | 179.7° |
| NAP | CAO | CAH | CAS | 0.0° | 0.6° |
| NAP | CAO | CAH | H5 | 180.0° | 179.6° |
| NAP | CAO | CAH | C4 | 179.0° | 179.7° |
| FAZ | CAY | CAS | FBA | 117.4° | 120.0° |
| FAZ | CAY | CAS | FBB | 121.5° | 119.9° |
| FAZ | CAY | CAS | CAH | 170.7° | 174.3° |
| FAZ | CAY | FBA | FBB | 115.7° | 120.0° |
| CAY | CAS | CAH | CAO | 179.5° | 179.7° |
| CAS | CAY | FBA | FBB | 123.4° | 120.0° |
| CAY | CAS | CAH | C4 | 0.6° | 0.1° |
| CAY | CAS | CAR | H2 | 0.5° | 0.1° |
| CAS | CAH | CAO | C4 | 179.0° | 179.7° |
| CAH | CAS | CAY | FBA | 71.9° | 65.7° |
| CAH | CAS | CAY | FBB | 49.2° | 54.3° |
| CAS | CAH | C4 | C5 | 64.6° | 129.5° |
| CAS | CAH | C4 | N3 | 118.2° | 50.8° |
| CAH | CAS | CAR | H2 | 179.7° | 179.7° |
| CAS | CAH | CAO | H5 | 180.0° | 179.7° |
| CAO | CAH | C4 | C5 | 114.3° | 50.1° |
| CAO | CAH | C4 | N3 | 62.9° | 129.5° |
| CAH | C4 | C5 | N3 | 177.3° | 179.7° |
| CAH | C4 | C5 | C6 | 179.0° | 179.7° |
| CAH | C4 | N3 | C2 | 178.9° | 179.7° |
| CAH | C4 | C5 | H1 | 1.0° | 0.3° |
| C4 | CAH | CAO | H5 | 1.0° | 0.1° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C5 | C4 | N3 | C2 | 1.6° | 0.1° |
| C4 | C5 | C6 | NAG | 179.2° | 180.0° |
| C4 | C5 | C6 | N1 | 1.3° | 0.0° |
| N3 | C4 | C5 | C6 | 1.7° | 0.0° |
| C4 | N3 | C2 | N1 | 0.9° | 0.1° |
| C4 | N3 | C2 | NAI | 179.9° | 180.0° |
| N3 | C4 | C5 | H1 | 178.3° | 180.0° |
| C5 | C6 | NAG | CAJ | 3.5° | 56.4° |
| C5 | C6 | NAG | N1 | 179.5° | 180.0° |
| C5 | C6 | NAG | CAN | 175.8° | 180.0° |
| C5 | C6 | N1 | C2 | 0.7° | 0.0° |
| N3 | C2 | N1 | C6 | 0.5° | 0.0° |
| N3 | C2 | N1 | NAI | 179.0° | 179.9° |
| N3 | C2 | NAI | CAT | 9.1° | 112.6° |
| N3 | C2 | NAI | CAW | 173.5° | 4.8° |
| CAK | CAJ | NAG | H14 | 120.2° | 119.9° |
| CAK | CAJ | NAG | H15 | 120.2° | 119.9° |
| CAJ | CAK | OAL | H16 | 119.6° | 120.0° |
| CAJ | CAK | OAL | H17 | 119.6° | 119.9° |
| CAK | CAJ | NAG | C6 | 160.9° | 177.6° |
| CAK | CAJ | NAG | CAN | 18.5° | 58.6° |
| CAJ | CAK | OAL | CAM | 77.7° | 58.7° |
| CAK | CAJ | H14 | H15 | 119.4° | 120.2° |
| CAJ | CAK | H16 | H17 | 121.1° | 120.1° |
| NAG | CAJ | CAK | OAL | 51.2° | 56.9° |
| CAJ | NAG | C6 | CAN | 179.4° | 123.6° |
| CAJ | NAG | C6 | N1 | 177.0° | 123.6° |
| CAJ | NAG | CAN | CAM | 6.9° | 58.7° |
| NAG | CAJ | H14 | H15 | 119.4° | 120.1° |
| NAG | CAJ | CAK | H16 | 68.4° | 63.1° |
| NAG | CAJ | CAK | H17 | 170.8° | 176.8° |
| CAJ | NAG | CAN | H20 | 113.7° | 61.3° |
| CAJ | NAG | CAN | H21 | 127.6° | 178.5° |
| CAK | OAL | CAM | CAN | 64.7° | 58.7° |
| OAL | CAK | CAJ | H14 | 69.0° | 176.7° |
| OAL | CAK | CAJ | H15 | 171.4° | 63.0° |
| OAL | CAK | H16 | H17 | 121.1° | 120.1° |
| CAK | OAL | CAM | H18 | 55.5° | 61.2° |
| CAK | OAL | CAM | H19 | 175.1° | 178.6° |
| NAG | C6 | N1 | C2 | 179.8° | 180.0° |
| C6 | NAG | CAN | CAM | 172.4° | 177.6° |
| NAG | C6 | C5 | H1 | 0.8° | 0.0° |
| C6 | NAG | CAJ | H14 | 79.0° | 57.7° |
| C6 | NAG | CAJ | H15 | 40.6° | 62.4° |
| C6 | NAG | CAN | H20 | 66.9° | 62.5° |
| C6 | NAG | CAN | H21 | 51.7° | 57.7° |
| N1 | C6 | NAG | CAN | 3.7° | 0.0° |
| C6 | N1 | C2 | NAI | 179.5° | 180.0° |
| N1 | C6 | C5 | H1 | 178.7° | 180.0° |
| NAG | CAN | CAM | OAL | 27.9° | 56.8° |
| NAG | CAN | CAM | H20 | 120.7° | 120.0° |
| NAG | CAN | CAM | H21 | 120.7° | 119.9° |
| CAN | NAG | CAJ | H14 | 101.7° | 178.5° |
| CAN | NAG | CAJ | H15 | 138.7° | 61.3° |
| NAG | CAN | CAM | H18 | 92.3° | 63.0° |
| NAG | CAN | CAM | H19 | 148.1° | 176.8° |
| NAG | CAN | H20 | H21 | 117.9° | 120.1° |
| N1 | C2 | NAI | CAT | 170.0° | 67.3° |
| N1 | C2 | NAI | CAW | 5.5° | 175.3° |
| C2 | NAI | CAT | CAW | 166.5° | 120.5° |
| C2 | NAI | CAT | CAU | 158.3° | 159.7° |
| C2 | NAI | CAW | CAV | 178.1° | 145.9° |
| C2 | NAI | CAT | H6 | 82.4° | 81.9° |
| C2 | NAI | CAT | H7 | 39.0° | 41.4° |
| C2 | NAI | CAW | H12 | 62.8° | 26.5° |
| C2 | NAI | CAW | H13 | 58.9° | 94.8° |
| NAI | CAT | CAU | H6 | 119.3° | 118.5° |
| NAI | CAT | CAU | H7 | 119.3° | 118.4° |
| NAI | CAT | CAU | CAV | 29.2° | 37.4° |
| CAT | NAI | CAW | CAV | 15.6° | 25.3° |
| NAI | CAT | H6 | H7 | 122.1° | 123.2° |
| NAI | CAT | CAU | H8 | 148.3° | 80.9° |
| NAI | CAT | CAU | H9 | 89.9° | 155.8° |
| CAT | NAI | CAW | H12 | 103.5° | 94.0° |
| CAT | NAI | CAW | H13 | 134.8° | 144.7° |
| CAU | CAT | NAI | CAW | 8.2° | 39.2° |
| CAT | CAU | CAV | H8 | 119.1° | 118.3° |
| CAT | CAU | CAV | H9 | 119.1° | 118.3° |
| CAT | CAU | CAV | CAW | 38.4° | 22.0° |
| CAU | CAT | H6 | H7 | 122.1° | 123.0° |
| CAT | CAU | H8 | H9 | 122.6° | 123.2° |
| CAT | CAU | CAV | H10 | 80.5° | 140.9° |
| CAT | CAU | CAV | H11 | 157.3° | 97.1° |
| OAL | CAM | CAN | H18 | 120.2° | 119.9° |
| OAL | CAM | CAN | H19 | 120.3° | 119.9° |
| CAM | OAL | CAK | H16 | 41.9° | 61.3° |
| CAM | OAL | CAK | H17 | 162.7° | 178.6° |
| OAL | CAM | H18 | H19 | 119.3° | 120.1° |
| OAL | CAM | CAN | H20 | 92.8° | 63.1° |
| OAL | CAM | CAN | H21 | 148.5° | 176.8° |
| NAI | CAW | CAV | CAU | 33.2° | 1.2° |
| NAI | CAW | CAV | H12 | 119.1° | 119.4° |
| NAI | CAW | CAV | H13 | 119.1° | 119.4° |
| CAW | NAI | CAT | H6 | 111.0° | 157.6° |
| CAW | NAI | CAT | H7 | 127.5° | 79.2° |
| NAI | CAW | CAV | H10 | 85.7° | 117.7° |
| NAI | CAW | CAV | H11 | 152.1° | 120.2° |
| NAI | CAW | H12 | H13 | 122.5° | 121.2° |
| CAN | CAM | H18 | H19 | 119.3° | 120.2° |
| CAM | CAN | H20 | H21 | 117.9° | 120.1° |
| CAU | CAV | CAW | H10 | 118.9° | 118.9° |
| CAU | CAV | CAW | H11 | 118.9° | 119.0° |
| CAV | CAU | CAT | H6 | 90.1° | 155.9° |
| CAV | CAU | CAT | H7 | 148.5° | 81.0° |
| CAV | CAU | H8 | H9 | 122.6° | 123.3° |
| CAU | CAV | H10 | H11 | 123.2° | 122.1° |
| CAU | CAV | CAW | H12 | 86.0° | 118.2° |
| CAU | CAV | CAW | H13 | 152.3° | 120.6° |
| CAW | CAV | CAU | H8 | 157.6° | 96.4° |
| CAW | CAV | CAU | H9 | 80.7° | 140.3° |
| CAW | CAV | H10 | H11 | 123.2° | 122.3° |
| CAV | CAW | H12 | H13 | 122.5° | 121.2° |
| H6 | CAT | CAU | H8 | 29.0° | 37.6° |
| H6 | CAT | CAU | H9 | 150.8° | 85.7° |
| H7 | CAT | CAU | H8 | 92.4° | 160.6° |
| H7 | CAT | CAU | H9 | 29.4° | 37.3° |
| H8 | CAU | CAV | H10 | 38.7° | 22.5° |
| H8 | CAU | CAV | H11 | 83.6° | 144.6° |
| H9 | CAU | CAV | H10 | 160.4° | 100.8° |
| H9 | CAU | CAV | H11 | 38.2° | 21.3° |
| H10 | CAV | CAW | H12 | 155.1° | 123.0° |
| H10 | CAV | CAW | H13 | 33.4° | 1.7° |
| H11 | CAV | CAW | H12 | 32.9° | 0.8° |
| H11 | CAV | CAW | H13 | 88.8° | 120.5° |
| H14 | CAJ | CAK | H16 | 171.4° | 56.8° |
| H14 | CAJ | CAK | H17 | 50.6° | 63.3° |
| H15 | CAJ | CAK | H16 | 51.8° | 177.0° |
| H15 | CAJ | CAK | H17 | 69.0° | 56.9° |
| H18 | CAM | CAN | H20 | 147.0° | 177.0° |
| H18 | CAM | CAN | H21 | 28.4° | 56.9° |
| H19 | CAM | CAN | H20 | 27.5° | 56.8° |
| H19 | CAM | CAN | H21 | 91.2° | 63.3° |
