UWA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAM | CAK | sing | 1.53Å | 1.55Å | |
| CAK | CAJ | sing | 1.53Å | 1.50Å | |
| CAK | CAL | sing | 1.53Å | 1.51Å | |
| CAJ | NAG | sing | 1.46Å | 1.47Å | |
| N3 | C2 | doub | 1.31Å | 1.38Å | Aromatic |
| N3 | C4 | sing | 1.33Å | 1.35Å | Aromatic |
| C2 | N1 | sing | 1.32Å | 1.40Å | Aromatic |
| NAG | C4 | sing | 1.36Å | 1.34Å | Aromatic |
| NAG | NAH | sing | 1.40Å | 1.25Å | Aromatic |
| C4 | C5 | doub | 1.41Å | 1.33Å | Aromatic |
| N1 | C6 | doub | 1.33Å | 1.33Å | Aromatic |
| NAH | CAI | doub | 1.31Å | 1.28Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.34Å | Aromatic |
| C5 | CAI | sing | 1.46Å | 1.33Å | Aromatic |
| C6 | NAN | sing | 1.38Å | 1.31Å | |
| CAI | CAO | sing | 1.48Å | 1.41Å | |
| CAT | CAO | doub | 1.38Å | 1.36Å | Aromatic |
| CAT | CAS | sing | 1.40Å | 1.42Å | Aromatic |
| CAZ | CBA | sing | 1.53Å | 1.53Å | |
| CAZ | OAY | sing | 1.43Å | 1.42Å | |
| CAX | CAS | doub | 1.40Å | 1.40Å | Aromatic |
| CAX | CAW | sing | 1.37Å | 1.39Å | Aromatic |
| CAO | CAP | sing | 1.40Å | 1.39Å | Aromatic |
| CAS | CAR | sing | 1.42Å | 1.42Å | Aromatic |
| OAY | CAW | sing | 1.36Å | 1.35Å | |
| CAW | CAV | doub | 1.40Å | 1.38Å | Aromatic |
| CAP | CAQ | doub | 1.36Å | 1.38Å | Aromatic |
| CAR | CAQ | sing | 1.41Å | 1.37Å | Aromatic |
| CAR | CAU | doub | 1.40Å | 1.37Å | Aromatic |
| CAV | CAU | sing | 1.36Å | 1.39Å | Aromatic |
| CAL | H1 | sing | 1.09Å | 1.10Å | |
| CAL | H2 | sing | 1.09Å | 1.10Å | |
| CAL | H3 | sing | 1.09Å | 1.10Å | |
| CAK | H4 | sing | 1.09Å | 1.10Å | |
| CAM | H5 | sing | 1.09Å | 1.10Å | |
| CAM | H6 | sing | 1.09Å | 1.10Å | |
| CAM | H7 | sing | 1.09Å | 1.10Å | |
| CAJ | H8 | sing | 1.09Å | 1.10Å | |
| CAJ | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| NAN | H11 | sing | 0.97Å | 1.00Å | |
| NAN | H12 | sing | 0.97Å | 1.00Å | |
| CAT | H13 | sing | 1.08Å | 1.08Å | |
| CAX | H14 | sing | 1.08Å | 1.08Å | |
| CAZ | H15 | sing | 1.09Å | 1.10Å | |
| CAZ | H16 | sing | 1.09Å | 1.10Å | |
| CBA | H17 | sing | 1.09Å | 1.10Å | |
| CBA | H18 | sing | 1.09Å | 1.10Å | |
| CBA | H19 | sing | 1.09Å | 1.10Å | |
| CAV | H20 | sing | 1.08Å | 1.08Å | |
| CAU | H21 | sing | 1.08Å | 1.08Å | |
| CAQ | H22 | sing | 1.08Å | 1.08Å | |
| CAP | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAM | CAK | CAJ | 111.7° | 109.5° |
| CAM | CAK | CAL | 107.1° | 109.5° |
| CAM | CAK | H4 | 110.2° | 109.5° |
| CAK | CAM | H5 | 109.5° | 109.5° |
| CAK | CAM | H6 | 109.5° | 109.5° |
| CAK | CAM | H7 | 109.4° | 109.5° |
| CAJ | CAK | CAL | 106.3° | 109.4° |
| CAK | CAJ | NAG | 114.9° | 109.5° |
| CAJ | CAK | H4 | 110.8° | 109.5° |
| CAK | CAJ | H8 | 108.1° | 109.4° |
| CAK | CAJ | H9 | 108.1° | 109.5° |
| CAK | CAL | H1 | 109.5° | 109.5° |
| CAK | CAL | H2 | 109.5° | 109.5° |
| CAK | CAL | H3 | 109.5° | 109.5° |
| CAL | CAK | H4 | 110.7° | 109.5° |
| CAJ | NAG | C4 | 139.9° | 125.3° |
| CAJ | NAG | NAH | 108.5° | 125.3° |
| NAG | CAJ | H8 | 108.1° | 109.5° |
| NAG | CAJ | H9 | 108.1° | 109.5° |
| C2 | N3 | C4 | 119.7° | 120.7° |
| N3 | C2 | N1 | 118.7° | 122.7° |
| N3 | C2 | H10 | 120.7° | 118.6° |
| N3 | C4 | NAG | 132.7° | 134.4° |
| N3 | C4 | C5 | 121.0° | 118.6° |
| C2 | N1 | C6 | 117.9° | 121.1° |
| N1 | C2 | H10 | 120.7° | 118.7° |
| C4 | NAG | NAH | 111.6° | 109.4° |
| NAG | C4 | C5 | 106.3° | 106.9° |
| NAG | NAH | CAI | 105.4° | 109.9° |
| C4 | C5 | C6 | 119.7° | 118.6° |
| C4 | C5 | CAI | 103.6° | 106.5° |
| N1 | C6 | C5 | 123.0° | 118.4° |
| N1 | C6 | NAN | 119.2° | 120.8° |
| NAH | CAI | C5 | 113.1° | 107.3° |
| NAH | CAI | CAO | 117.7° | 126.3° |
| C6 | C5 | CAI | 136.7° | 135.0° |
| C5 | C6 | NAN | 117.8° | 120.8° |
| C5 | CAI | CAO | 128.8° | 126.3° |
| C6 | NAN | H11 | 109.5° | 120.0° |
| C6 | NAN | H12 | 109.4° | 120.0° |
| CAI | CAO | CAT | 123.8° | 119.7° |
| CAI | CAO | CAP | 111.6° | 119.7° |
| CAO | CAT | CAS | 115.1° | 119.5° |
| CAT | CAO | CAP | 124.1° | 120.6° |
| CAO | CAT | H13 | 122.5° | 120.3° |
| CAT | CAS | CAX | 121.8° | 121.1° |
| CAT | CAS | CAR | 120.8° | 119.5° |
| CAS | CAT | H13 | 122.5° | 120.3° |
| CBA | CAZ | OAY | 108.2° | 109.5° |
| CBA | CAZ | H15 | 109.8° | 109.4° |
| CBA | CAZ | H16 | 109.8° | 109.5° |
| CAZ | CBA | H17 | 109.5° | 109.5° |
| CAZ | CBA | H18 | 109.5° | 109.5° |
| CAZ | CBA | H19 | 109.5° | 109.4° |
| CAZ | OAY | CAW | 106.2° | 117.0° |
| OAY | CAZ | H15 | 109.8° | 109.5° |
| OAY | CAZ | H16 | 109.8° | 109.5° |
| CAS | CAX | CAW | 119.4° | 119.7° |
| CAX | CAS | CAR | 117.4° | 119.4° |
| CAS | CAX | H14 | 120.3° | 120.1° |
| CAX | CAW | OAY | 122.7° | 119.6° |
| CAX | CAW | CAV | 121.7° | 120.8° |
| CAW | CAX | H14 | 120.3° | 120.2° |
| CAO | CAP | CAQ | 121.0° | 120.9° |
| CAO | CAP | H23 | 119.5° | 119.6° |
| CAS | CAR | CAQ | 121.9° | 119.6° |
| CAS | CAR | CAU | 122.5° | 119.4° |
| OAY | CAW | CAV | 115.6° | 119.6° |
| CAW | CAV | CAU | 119.9° | 121.0° |
| CAW | CAV | H20 | 120.0° | 119.5° |
| CAP | CAQ | CAR | 116.9° | 120.0° |
| CAP | CAQ | H22 | 121.6° | 120.0° |
| CAQ | CAP | H23 | 119.5° | 119.6° |
| CAQ | CAR | CAU | 115.5° | 121.0° |
| CAR | CAQ | H22 | 121.5° | 120.0° |
| CAR | CAU | CAV | 119.0° | 119.8° |
| CAR | CAU | H21 | 120.5° | 120.1° |
| CAU | CAV | H20 | 120.0° | 119.5° |
| CAV | CAU | H21 | 120.5° | 120.1° |
| H1 | CAL | H2 | 109.5° | 109.5° |
| H1 | CAL | H3 | 109.4° | 109.4° |
| H2 | CAL | H3 | 109.4° | 109.4° |
| H5 | CAM | H6 | 109.5° | 109.5° |
| H5 | CAM | H7 | 109.5° | 109.4° |
| H6 | CAM | H7 | 109.5° | 109.5° |
| H8 | CAJ | H9 | 109.5° | 109.4° |
| H11 | NAN | H12 | 109.5° | 120.0° |
| H15 | CAZ | H16 | 109.5° | 109.4° |
| H17 | CBA | H18 | 109.5° | 109.5° |
| H17 | CBA | H19 | 109.5° | 109.5° |
| H18 | CBA | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAM | CAK | CAJ | CAL | 116.5° | 120.0° |
| CAM | CAK | CAJ | H4 | 123.2° | 120.0° |
| CAM | CAK | CAL | H4 | 120.1° | 120.0° |
| CAM | CAK | CAJ | NAG | 118.3° | 175.0° |
| CAM | CAK | CAL | H1 | 180.0° | 180.0° |
| CAM | CAK | CAL | H2 | 60.0° | 60.0° |
| CAM | CAK | CAL | H3 | 60.0° | 60.0° |
| CAK | CAM | H5 | H6 | 120.0° | 120.0° |
| CAK | CAM | H5 | H7 | 120.0° | 120.0° |
| CAK | CAM | H6 | H7 | 120.0° | 120.0° |
| CAM | CAK | CAJ | H8 | 120.9° | 55.0° |
| CAM | CAK | CAJ | H9 | 2.5° | 64.9° |
| CAJ | CAK | CAL | H4 | 120.4° | 120.0° |
| CAK | CAJ | NAG | H8 | 120.8° | 120.0° |
| CAK | CAJ | NAG | H9 | 120.8° | 120.1° |
| CAK | CAJ | NAG | C4 | 24.4° | 90.0° |
| CAK | CAJ | NAG | NAH | 156.3° | 89.7° |
| CAJ | CAK | CAL | H1 | 60.5° | 60.0° |
| CAJ | CAK | CAL | H2 | 179.5° | 60.0° |
| CAJ | CAK | CAL | H3 | 59.5° | 180.0° |
| CAJ | CAK | CAM | H5 | 180.0° | 60.0° |
| CAJ | CAK | CAM | H6 | 60.0° | 180.0° |
| CAJ | CAK | CAM | H7 | 60.0° | 60.0° |
| CAK | CAJ | H8 | H9 | 117.5° | 120.0° |
| CAL | CAK | CAJ | NAG | 125.2° | 65.0° |
| CAK | CAL | H1 | H2 | 120.0° | 120.0° |
| CAK | CAL | H1 | H3 | 120.0° | 120.0° |
| CAK | CAL | H2 | H3 | 120.0° | 120.0° |
| CAL | CAK | CAM | H5 | 64.0° | 180.0° |
| CAL | CAK | CAM | H6 | 176.0° | 60.0° |
| CAL | CAK | CAM | H7 | 56.0° | 60.0° |
| CAL | CAK | CAJ | H8 | 4.4° | 175.0° |
| CAL | CAK | CAJ | H9 | 114.0° | 55.0° |
| CAJ | NAG | C4 | N3 | 0.7° | 0.0° |
| CAJ | NAG | C4 | NAH | 179.3° | 179.7° |
| CAJ | NAG | C4 | C5 | 178.5° | 180.0° |
| CAJ | NAG | NAH | CAI | 177.6° | 180.0° |
| NAG | CAJ | CAK | H4 | 4.9° | 55.0° |
| NAG | CAJ | H8 | H9 | 117.5° | 120.0° |
| N3 | C2 | N1 | H10 | 180.0° | 179.9° |
| C2 | N3 | C4 | NAG | 179.7° | 180.0° |
| C2 | N3 | C4 | C5 | 0.6° | 0.0° |
| N3 | C2 | N1 | C6 | 0.5° | 0.1° |
| C4 | N3 | C2 | N1 | 0.6° | 0.1° |
| N3 | C4 | NAG | C5 | 179.2° | 180.0° |
| N3 | C4 | NAG | NAH | 180.0° | 179.8° |
| N3 | C4 | C5 | C6 | 0.5° | 0.1° |
| N3 | C4 | C5 | CAI | 178.6° | 179.9° |
| C4 | N3 | C2 | H10 | 179.4° | 180.0° |
| C2 | N1 | C6 | C5 | 0.4° | 0.0° |
| C2 | N1 | C6 | NAN | 178.9° | 180.0° |
| C4 | NAG | NAH | CAI | 1.9° | 0.3° |
| NAG | C4 | C5 | C6 | 179.8° | 180.0° |
| NAG | C4 | C5 | CAI | 0.7° | 0.2° |
| C4 | NAG | CAJ | H8 | 145.2° | 30.0° |
| C4 | NAG | CAJ | H9 | 96.4° | 149.9° |
| NAH | NAG | C4 | C5 | 0.7° | 0.2° |
| NAG | NAH | CAI | C5 | 2.4° | 0.1° |
| NAG | NAH | CAI | CAO | 176.2° | 180.0° |
| NAH | NAG | CAJ | H8 | 35.5° | 150.3° |
| NAH | NAG | CAJ | H9 | 82.9° | 30.4° |
| C4 | C5 | C6 | N1 | 0.4° | 0.1° |
| C4 | C5 | CAI | NAH | 2.0° | 0.0° |
| C4 | C5 | C6 | CAI | 178.7° | 179.7° |
| C4 | C5 | C6 | NAN | 178.9° | 180.0° |
| C4 | C5 | CAI | CAO | 174.9° | 179.9° |
| N1 | C6 | C5 | NAN | 178.6° | 180.0° |
| N1 | C6 | C5 | CAI | 178.3° | 179.8° |
| C6 | N1 | C2 | H10 | 179.5° | 180.0° |
| N1 | C6 | NAN | H11 | 0.0° | 16.5° |
| N1 | C6 | NAN | H12 | 120.0° | 163.5° |
| NAH | CAI | C5 | C6 | 179.2° | 179.8° |
| NAH | CAI | C5 | CAO | 172.9° | 179.9° |
| NAH | CAI | CAO | CAT | 52.5° | 135.3° |
| NAH | CAI | CAO | CAP | 119.6° | 44.5° |
| C6 | C5 | CAI | CAO | 6.3° | 0.1° |
| C5 | C6 | NAN | H11 | 178.6° | 163.4° |
| C5 | C6 | NAN | H12 | 61.4° | 16.5° |
| CAI | C5 | C6 | NAN | 0.2° | 0.3° |
| C5 | CAI | CAO | CAT | 134.9° | 44.8° |
| C5 | CAI | CAO | CAP | 53.0° | 135.3° |
| C6 | NAN | H11 | H12 | 120.0° | 179.9° |
| CAI | CAO | CAT | CAP | 171.2° | 179.8° |
| CAI | CAO | CAT | CAS | 177.4° | 180.0° |
| CAI | CAO | CAP | CAQ | 177.9° | 179.8° |
| CAI | CAO | CAT | H13 | 2.6° | 0.1° |
| CAI | CAO | CAP | H23 | 2.1° | 0.0° |
| CAO | CAT | CAS | H13 | 180.0° | 179.9° |
| CAO | CAT | CAS | CAX | 175.2° | 179.9° |
| CAO | CAT | CAS | CAR | 3.2° | 0.1° |
| CAT | CAO | CAP | CAQ | 5.8° | 0.4° |
| CAT | CAO | CAP | H23 | 174.2° | 179.8° |
| CAT | CAS | CAX | CAR | 178.5° | 180.0° |
| CAT | CAS | CAX | CAW | 179.8° | 180.0° |
| CAS | CAT | CAO | CAP | 6.2° | 0.2° |
| CAT | CAS | CAR | CAQ | 0.2° | 0.0° |
| CAT | CAS | CAR | CAU | 179.3° | 180.0° |
| CAT | CAS | CAX | H14 | 0.2° | 0.0° |
| CBA | CAZ | OAY | H15 | 119.8° | 120.0° |
| CBA | CAZ | OAY | H16 | 119.8° | 120.0° |
| CBA | CAZ | OAY | CAW | 140.0° | 180.0° |
| CBA | CAZ | H15 | H16 | 120.6° | 120.0° |
| CAZ | CBA | H17 | H18 | 120.0° | 120.0° |
| CAZ | CBA | H17 | H19 | 120.0° | 120.0° |
| CAZ | CBA | H18 | H19 | 120.0° | 120.0° |
| CAZ | OAY | CAW | CAX | 82.7° | 180.0° |
| CAZ | OAY | CAW | CAV | 96.2° | 0.1° |
| OAY | CAZ | H15 | H16 | 120.6° | 120.0° |
| OAY | CAZ | CBA | H17 | 180.0° | 180.0° |
| OAY | CAZ | CBA | H18 | 60.0° | 60.0° |
| OAY | CAZ | CBA | H19 | 60.0° | 60.0° |
| CAS | CAX | CAW | H14 | 180.0° | 180.0° |
| CAS | CAX | CAW | OAY | 179.2° | 180.0° |
| CAS | CAX | CAW | CAV | 1.9° | 0.0° |
| CAX | CAS | CAR | CAQ | 178.7° | 179.9° |
| CAX | CAS | CAR | CAU | 0.8° | 0.0° |
| CAX | CAS | CAT | H13 | 4.8° | 0.0° |
| CAW | CAX | CAS | CAR | 1.7° | 0.0° |
| CAX | CAW | OAY | CAV | 179.0° | 180.0° |
| CAX | CAW | CAV | CAU | 1.0° | 0.0° |
| CAX | CAW | CAV | H20 | 179.0° | 180.0° |
| CAO | CAP | CAQ | H23 | 180.0° | 179.8° |
| CAO | CAP | CAQ | CAR | 1.8° | 0.4° |
| CAP | CAO | CAT | H13 | 173.8° | 179.8° |
| CAO | CAP | CAQ | H22 | 178.2° | 179.7° |
| CAS | CAR | CAQ | CAP | 1.0° | 0.2° |
| CAS | CAR | CAQ | CAU | 179.5° | 180.0° |
| CAS | CAR | CAU | CAV | 0.1° | 0.0° |
| CAR | CAS | CAT | H13 | 176.8° | 180.0° |
| CAR | CAS | CAX | H14 | 178.3° | 180.0° |
| CAS | CAR | CAU | H21 | 180.0° | 179.9° |
| CAS | CAR | CAQ | H22 | 179.0° | 179.9° |
| OAY | CAW | CAV | CAU | 180.0° | 180.0° |
| OAY | CAW | CAX | H14 | 0.8° | 0.0° |
| CAW | OAY | CAZ | H15 | 20.1° | 60.0° |
| CAW | OAY | CAZ | H16 | 100.2° | 60.0° |
| OAY | CAW | CAV | H20 | 0.0° | 0.1° |
| CAW | CAV | CAU | CAR | 0.0° | 0.0° |
| CAW | CAV | CAU | H20 | 180.0° | 179.9° |
| CAV | CAW | CAX | H14 | 178.1° | 180.0° |
| CAW | CAV | CAU | H21 | 180.0° | 179.9° |
| CAP | CAQ | CAR | H22 | 180.0° | 179.8° |
| CAP | CAQ | CAR | CAU | 178.5° | 179.7° |
| CAQ | CAR | CAU | CAV | 179.6° | 179.9° |
| CAQ | CAR | CAU | H21 | 0.4° | 0.1° |
| CAR | CAQ | CAP | H23 | 178.2° | 179.8° |
| CAR | CAU | CAV | H21 | 180.0° | 180.0° |
| CAR | CAU | CAV | H20 | 180.0° | 180.0° |
| CAU | CAR | CAQ | H22 | 1.5° | 0.1° |
| H1 | CAL | H2 | H3 | 120.0° | 119.9° |
| H1 | CAL | CAK | H4 | 59.9° | 59.9° |
| H2 | CAL | CAK | H4 | 60.1° | 180.0° |
| H3 | CAL | CAK | H4 | 179.9° | 60.0° |
| H4 | CAK | CAM | H5 | 56.4° | 60.0° |
| H4 | CAK | CAM | H6 | 63.6° | 60.0° |
| H4 | CAK | CAM | H7 | 176.4° | 180.0° |
| H4 | CAK | CAJ | H8 | 115.9° | 65.0° |
| H4 | CAK | CAJ | H9 | 125.7° | 175.0° |
| H5 | CAM | H6 | H7 | 120.0° | 120.0° |
| H15 | CAZ | CBA | H17 | 60.2° | 60.0° |
| H15 | CAZ | CBA | H18 | 59.8° | 180.0° |
| H15 | CAZ | CBA | H19 | 179.8° | 60.0° |
| H16 | CAZ | CBA | H17 | 60.2° | 60.0° |
| H16 | CAZ | CBA | H18 | 179.8° | 60.0° |
| H16 | CAZ | CBA | H19 | 59.8° | 179.9° |
| H17 | CBA | H18 | H19 | 120.0° | 120.0° |
| H20 | CAV | CAU | H21 | 0.0° | 0.0° |
| H22 | CAQ | CAP | H23 | 1.8° | 0.1° |
