BYU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CBL | OBK | sing | 1.43Å | 1.43Å | |
| OBK | CBC | sing | 1.36Å | 1.36Å | |
| CBB | CBC | doub | 1.39Å | 1.37Å | Aromatic |
| CBB | CBA | sing | 1.39Å | 1.38Å | Aromatic |
| CBJ | OBI | sing | 1.43Å | 1.44Å | |
| CBC | CBD | sing | 1.39Å | 1.39Å | Aromatic |
| CBA | OBI | sing | 1.36Å | 1.38Å | |
| CBA | CAZ | doub | 1.39Å | 1.41Å | Aromatic |
| CBD | CLG | sing | 1.74Å | 1.72Å | |
| CBD | CBE | doub | 1.39Å | 1.36Å | Aromatic |
| CAZ | CBE | sing | 1.39Å | 1.39Å | Aromatic |
| CAZ | CLH | sing | 1.74Å | 1.72Å | |
| CBE | NBF | sing | 1.40Å | 1.36Å | |
| NAB | CAA | doub | 1.32Å | 1.41Å | Aromatic |
| NAB | CAC | sing | 1.32Å | 1.34Å | Aromatic |
| CAA | CAF | sing | 1.38Å | 1.39Å | Aromatic |
| NBF | CAC | sing | 1.39Å | 1.36Å | |
| CAC | CAD | doub | 1.40Å | 1.41Å | Aromatic |
| CAF | CAE | doub | 1.39Å | 1.40Å | Aromatic |
| CAD | CAE | sing | 1.40Å | 1.39Å | Aromatic |
| CAD | C4 | sing | 1.48Å | 1.42Å | |
| N3 | C4 | doub | 1.33Å | 1.33Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | N1 | doub | 1.32Å | 1.38Å | Aromatic |
| CAT | CAR | sing | 1.51Å | 1.43Å | |
| C5 | C6 | doub | 1.39Å | 1.42Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.33Å | Aromatic |
| C6 | NAS | sing | 1.39Å | 1.36Å | |
| CAR | CAQ | doub | 1.38Å | 1.40Å | Aromatic |
| CAR | CAM | sing | 1.39Å | 1.41Å | Aromatic |
| NAS | CAM | sing | 1.40Å | 1.36Å | |
| CAQ | CAP | sing | 1.38Å | 1.38Å | Aromatic |
| CAM | CAN | doub | 1.39Å | 1.39Å | Aromatic |
| CAP | CAO | doub | 1.38Å | 1.40Å | Aromatic |
| CAN | CAO | sing | 1.39Å | 1.39Å | Aromatic |
| CAN | NAU | sing | 1.40Å | 1.36Å | |
| NAU | CAV | sing | 1.35Å | 1.35Å | |
| CAX | CAW | doub | 1.33Å | 1.54Å | |
| CAV | OAY | doub | 1.22Å | 1.22Å | |
| CAV | CAW | sing | 1.47Å | 1.55Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| CAX | H2 | sing | 1.08Å | 1.08Å | |
| CAX | H3 | sing | 1.08Å | 1.08Å | |
| CAW | H5 | sing | 1.08Å | 1.08Å | |
| NAU | H7 | sing | 0.97Å | 1.00Å | |
| CAO | H8 | sing | 1.08Å | 1.08Å | |
| CAP | H9 | sing | 1.08Å | 1.08Å | |
| CAQ | H10 | sing | 1.08Å | 1.08Å | |
| CAT | H11 | sing | 1.09Å | 1.10Å | |
| CAT | H12 | sing | 1.09Å | 1.10Å | |
| CAT | H13 | sing | 1.09Å | 1.10Å | |
| NAS | H14 | sing | 0.97Å | 1.00Å | |
| C2 | H15 | sing | 1.08Å | 1.08Å | |
| CAE | H16 | sing | 1.08Å | 1.08Å | |
| CAF | H17 | sing | 1.08Å | 1.08Å | |
| CAA | H18 | sing | 1.08Å | 1.08Å | |
| NBF | H19 | sing | 0.97Å | 1.00Å | |
| CBL | H20 | sing | 1.09Å | 1.10Å | |
| CBL | H21 | sing | 1.09Å | 1.10Å | |
| CBL | H22 | sing | 1.09Å | 1.10Å | |
| CBB | H23 | sing | 1.08Å | 1.08Å | |
| CBJ | H24 | sing | 1.09Å | 1.10Å | |
| CBJ | H25 | sing | 1.09Å | 1.10Å | |
| CBJ | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CBL | OBK | CBC | 114.6° | 117.0° |
| OBK | CBL | H20 | 109.5° | 109.5° |
| OBK | CBL | H21 | 109.5° | 109.4° |
| OBK | CBL | H22 | 109.5° | 109.5° |
| OBK | CBC | CBB | 122.5° | 120.0° |
| OBK | CBC | CBD | 113.6° | 120.0° |
| CBC | CBB | CBA | 115.1° | 120.1° |
| CBB | CBC | CBD | 123.8° | 120.0° |
| CBC | CBB | H23 | 122.4° | 120.0° |
| CBB | CBA | OBI | 124.6° | 120.0° |
| CBB | CBA | CAZ | 121.0° | 120.0° |
| CBA | CBB | H23 | 122.5° | 120.0° |
| CBJ | OBI | CBA | 115.9° | 117.0° |
| OBI | CBJ | H24 | 109.5° | 109.4° |
| OBI | CBJ | H25 | 109.5° | 109.5° |
| OBI | CBJ | H26 | 109.5° | 109.5° |
| CBC | CBD | CLG | 119.4° | 120.0° |
| CBC | CBD | CBE | 122.0° | 120.0° |
| OBI | CBA | CAZ | 114.4° | 120.0° |
| CBA | CAZ | CBE | 122.6° | 120.0° |
| CBA | CAZ | CLH | 118.1° | 120.0° |
| CLG | CBD | CBE | 118.5° | 120.0° |
| CBD | CBE | CAZ | 115.4° | 120.0° |
| CBD | CBE | NBF | 119.6° | 120.0° |
| CBE | CAZ | CLH | 119.2° | 120.0° |
| CAZ | CBE | NBF | 124.6° | 120.0° |
| CBE | NBF | CAC | 126.7° | 120.0° |
| CBE | NBF | H19 | 116.6° | 119.9° |
| CAA | NAB | CAC | 119.7° | 121.7° |
| NAB | CAA | CAF | 120.4° | 121.2° |
| NAB | CAA | H18 | 119.8° | 119.4° |
| NAB | CAC | NBF | 119.2° | 119.8° |
| NAB | CAC | CAD | 121.6° | 120.4° |
| CAA | CAF | CAE | 119.2° | 119.4° |
| CAA | CAF | H17 | 120.4° | 120.3° |
| CAF | CAA | H18 | 119.8° | 119.4° |
| NBF | CAC | CAD | 119.2° | 119.8° |
| CAC | NBF | H19 | 116.7° | 120.1° |
| CAC | CAD | CAE | 118.5° | 118.9° |
| CAC | CAD | C4 | 123.3° | 120.6° |
| CAF | CAE | CAD | 120.4° | 118.4° |
| CAF | CAE | H16 | 119.8° | 120.8° |
| CAE | CAF | H17 | 120.4° | 120.3° |
| CAE | CAD | C4 | 118.0° | 120.6° |
| CAD | CAE | H16 | 119.8° | 120.8° |
| CAD | C4 | N3 | 118.7° | 120.5° |
| CAD | C4 | C5 | 123.6° | 120.5° |
| C4 | N3 | C2 | 121.3° | 120.9° |
| N3 | C4 | C5 | 117.5° | 119.0° |
| N3 | C2 | N1 | 120.6° | 122.0° |
| N3 | C2 | H15 | 119.7° | 119.0° |
| C4 | C5 | C6 | 122.2° | 118.2° |
| C4 | C5 | H1 | 118.9° | 120.9° |
| C2 | N1 | C6 | 120.4° | 120.9° |
| N1 | C2 | H15 | 119.8° | 119.0° |
| CAT | CAR | CAQ | 118.7° | 120.0° |
| CAT | CAR | CAM | 123.7° | 120.0° |
| CAR | CAT | H11 | 109.5° | 109.5° |
| CAR | CAT | H12 | 109.5° | 109.4° |
| CAR | CAT | H13 | 109.4° | 109.5° |
| C5 | C6 | N1 | 118.1° | 119.0° |
| C5 | C6 | NAS | 127.3° | 120.5° |
| C6 | C5 | H1 | 118.9° | 120.9° |
| N1 | C6 | NAS | 114.6° | 120.5° |
| C6 | NAS | CAM | 124.6° | 120.0° |
| C6 | NAS | H14 | 117.7° | 120.0° |
| CAQ | CAR | CAM | 117.5° | 120.0° |
| CAR | CAQ | CAP | 121.9° | 120.2° |
| CAR | CAQ | H10 | 119.1° | 119.8° |
| CAR | CAM | NAS | 122.5° | 120.1° |
| CAR | CAM | CAN | 121.1° | 119.8° |
| NAS | CAM | CAN | 116.4° | 120.1° |
| CAM | NAS | H14 | 117.8° | 120.0° |
| CAQ | CAP | CAO | 120.0° | 120.2° |
| CAQ | CAP | H9 | 120.0° | 119.9° |
| CAP | CAQ | H10 | 119.1° | 119.9° |
| CAM | CAN | CAO | 120.0° | 119.8° |
| CAM | CAN | NAU | 116.1° | 120.1° |
| CAP | CAO | CAN | 119.4° | 120.0° |
| CAP | CAO | H8 | 120.3° | 120.0° |
| CAO | CAP | H9 | 120.0° | 119.9° |
| CAO | CAN | NAU | 123.8° | 120.1° |
| CAN | CAO | H8 | 120.3° | 120.0° |
| CAN | NAU | CAV | 124.2° | 120.0° |
| CAN | NAU | H7 | 117.9° | 120.0° |
| NAU | CAV | OAY | 124.2° | 120.0° |
| NAU | CAV | CAW | 117.2° | 120.0° |
| CAV | NAU | H7 | 117.9° | 120.1° |
| CAX | CAW | CAV | 116.1° | 120.0° |
| CAW | CAX | H2 | 120.0° | 120.0° |
| CAW | CAX | H3 | 120.0° | 120.0° |
| CAX | CAW | H5 | 121.9° | 120.0° |
| OAY | CAV | CAW | 118.6° | 120.0° |
| CAV | CAW | H5 | 122.0° | 120.0° |
| H2 | CAX | H3 | 120.0° | 120.0° |
| H11 | CAT | H12 | 109.5° | 109.5° |
| H11 | CAT | H13 | 109.5° | 109.5° |
| H12 | CAT | H13 | 109.5° | 109.5° |
| H20 | CBL | H21 | 109.5° | 109.4° |
| H20 | CBL | H22 | 109.5° | 109.5° |
| H21 | CBL | H22 | 109.5° | 109.4° |
| H24 | CBJ | H25 | 109.5° | 109.5° |
| H24 | CBJ | H26 | 109.5° | 109.4° |
| H25 | CBJ | H26 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CBL | OBK | CBC | CBB | 37.1° | 0.0° |
| CBL | OBK | CBC | CBD | 142.2° | 180.0° |
| OBK | CBL | H20 | H21 | 120.0° | 120.0° |
| OBK | CBL | H20 | H22 | 120.0° | 120.1° |
| OBK | CBL | H21 | H22 | 120.0° | 120.0° |
| OBK | CBC | CBB | CBD | 179.3° | 180.0° |
| OBK | CBC | CBB | CBA | 179.7° | 179.7° |
| OBK | CBC | CBD | CLG | 1.7° | 0.0° |
| OBK | CBC | CBD | CBE | 179.9° | 180.0° |
| CBC | OBK | CBL | H20 | 180.0° | 60.0° |
| CBC | OBK | CBL | H21 | 60.0° | 60.0° |
| CBC | OBK | CBL | H22 | 60.0° | 180.0° |
| OBK | CBC | CBB | H23 | 0.3° | 0.0° |
| CBC | CBB | CBA | H23 | 180.0° | 179.8° |
| CBC | CBB | CBA | OBI | 180.0° | 180.0° |
| CBC | CBB | CBA | CAZ | 0.9° | 0.3° |
| CBB | CBC | CBD | CLG | 179.0° | 180.0° |
| CBB | CBC | CBD | CBE | 0.8° | 0.0° |
| CBB | CBA | OBI | CBJ | 0.5° | 0.0° |
| CBA | CBB | CBC | CBD | 0.4° | 0.3° |
| CBB | CBA | OBI | CAZ | 179.2° | 179.7° |
| CBB | CBA | CAZ | CBE | 1.7° | 0.0° |
| CBB | CBA | CAZ | CLH | 175.8° | 180.0° |
| CBJ | OBI | CBA | CAZ | 178.7° | 179.7° |
| OBI | CBJ | H24 | H25 | 120.0° | 120.0° |
| OBI | CBJ | H24 | H26 | 120.0° | 120.0° |
| OBI | CBJ | H25 | H26 | 120.0° | 120.0° |
| CBC | CBD | CLG | CBE | 178.2° | 180.0° |
| CBC | CBD | CBE | CAZ | 1.5° | 0.3° |
| CBC | CBD | CBE | NBF | 174.8° | 180.0° |
| CBD | CBC | CBB | H23 | 179.6° | 180.0° |
| OBI | CBA | CAZ | CBE | 179.1° | 179.7° |
| OBI | CBA | CAZ | CLH | 3.4° | 0.4° |
| OBI | CBA | CBB | H23 | 0.0° | 0.3° |
| CBA | OBI | CBJ | H24 | 180.0° | 60.0° |
| CBA | OBI | CBJ | H25 | 60.0° | 180.0° |
| CBA | OBI | CBJ | H26 | 60.0° | 60.0° |
| CBA | CAZ | CBE | CBD | 2.0° | 0.3° |
| CBA | CAZ | CBE | CLH | 177.5° | 180.0° |
| CBA | CAZ | CBE | NBF | 174.8° | 180.0° |
| CAZ | CBA | CBB | H23 | 179.1° | 179.9° |
| CLG | CBD | CBE | CAZ | 179.7° | 179.7° |
| CLG | CBD | CBE | NBF | 7.1° | 0.0° |
| CBD | CBE | CAZ | NBF | 172.8° | 179.7° |
| CBD | CBE | CAZ | CLH | 175.5° | 179.7° |
| CBD | CBE | NBF | CAC | 104.3° | 54.9° |
| CBD | CBE | NBF | H19 | 75.7° | 125.1° |
| CAZ | CBE | NBF | CAC | 83.1° | 125.4° |
| CAZ | CBE | NBF | H19 | 96.9° | 54.6° |
| CLH | CAZ | CBE | NBF | 2.7° | 0.0° |
| CBE | NBF | CAC | NAB | 12.6° | 4.8° |
| CBE | NBF | CAC | H19 | 180.0° | 180.0° |
| CBE | NBF | CAC | CAD | 169.2° | 174.7° |
| NAB | CAA | CAF | H18 | 180.0° | 180.0° |
| CAA | NAB | CAC | NBF | 178.8° | 180.0° |
| CAA | NAB | CAC | CAD | 0.7° | 0.6° |
| NAB | CAA | CAF | CAE | 0.3° | 0.0° |
| NAB | CAA | CAF | H17 | 179.8° | 179.9° |
| CAC | NAB | CAA | CAF | 0.3° | 0.3° |
| NAB | CAC | NBF | CAD | 178.2° | 179.4° |
| NAB | CAC | CAD | CAE | 2.1° | 0.6° |
| NAB | CAC | CAD | C4 | 176.5° | 179.7° |
| CAC | NAB | CAA | H18 | 179.7° | 179.7° |
| NAB | CAC | NBF | H19 | 167.4° | 175.3° |
| CAA | CAF | CAE | H17 | 180.0° | 180.0° |
| CAA | CAF | CAE | CAD | 1.7° | 0.0° |
| CAA | CAF | CAE | H16 | 178.3° | 180.0° |
| NBF | CAC | CAD | CAE | 179.8° | 180.0° |
| NBF | CAC | CAD | C4 | 5.3° | 0.3° |
| CAC | CAD | CAE | CAF | 2.6° | 0.3° |
| CAC | CAD | CAE | C4 | 174.7° | 179.6° |
| CAC | CAD | C4 | N3 | 3.3° | 6.0° |
| CAC | CAD | C4 | C5 | 171.9° | 174.3° |
| CAC | CAD | CAE | H16 | 177.4° | 179.7° |
| CAD | CAC | NBF | H19 | 10.8° | 5.3° |
| CAF | CAE | CAD | H16 | 180.0° | 179.9° |
| CAF | CAE | CAD | C4 | 177.3° | 180.0° |
| CAE | CAF | CAA | H18 | 179.7° | 180.0° |
| CAE | CAD | C4 | N3 | 177.8° | 174.4° |
| CAE | CAD | C4 | C5 | 2.5° | 5.3° |
| CAD | CAE | CAF | H17 | 178.3° | 179.9° |
| CAD | C4 | N3 | C5 | 175.6° | 179.7° |
| CAD | C4 | N3 | C2 | 175.8° | 179.7° |
| CAD | C4 | C5 | C6 | 175.3° | 179.7° |
| CAD | C4 | C5 | H1 | 4.7° | 0.3° |
| C4 | CAD | CAE | H16 | 2.7° | 0.1° |
| C4 | N3 | C2 | N1 | 1.0° | 0.0° |
| N3 | C4 | C5 | C6 | 0.0° | 0.0° |
| N3 | C4 | C5 | H1 | 180.0° | 180.0° |
| C4 | N3 | C2 | H15 | 179.0° | 180.0° |
| C2 | N3 | C4 | C5 | 0.3° | 0.0° |
| N3 | C2 | N1 | H15 | 180.0° | 179.9° |
| N3 | C2 | N1 | C6 | 1.6° | 0.0° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | N1 | 0.5° | 0.0° |
| C4 | C5 | C6 | NAS | 177.6° | 180.0° |
| C2 | N1 | C6 | C5 | 1.3° | 0.0° |
| C2 | N1 | C6 | NAS | 178.7° | 180.0° |
| CAT | CAR | CAQ | CAM | 178.6° | 179.7° |
| CAT | CAR | CAM | NAS | 0.1° | 0.3° |
| CAT | CAR | CAQ | CAP | 178.9° | 180.0° |
| CAT | CAR | CAM | CAN | 178.1° | 179.7° |
| CAT | CAR | CAQ | H10 | 1.1° | 0.0° |
| CAR | CAT | H11 | H12 | 120.0° | 120.0° |
| CAR | CAT | H11 | H13 | 120.0° | 120.0° |
| CAR | CAT | H12 | H13 | 120.0° | 120.0° |
| C5 | C6 | N1 | NAS | 177.5° | 179.9° |
| C5 | C6 | NAS | CAM | 9.9° | 68.7° |
| C5 | C6 | NAS | H14 | 170.1° | 111.3° |
| N1 | C6 | NAS | CAM | 172.9° | 111.3° |
| N1 | C6 | C5 | H1 | 179.5° | 180.0° |
| N1 | C6 | NAS | H14 | 7.1° | 68.6° |
| C6 | N1 | C2 | H15 | 178.5° | 179.9° |
| C6 | NAS | CAM | CAR | 65.7° | 98.7° |
| C6 | NAS | CAM | H14 | 180.0° | 179.9° |
| C6 | NAS | CAM | CAN | 116.0° | 81.9° |
| NAS | C6 | C5 | H1 | 2.4° | 0.1° |
| CAQ | CAR | CAM | NAS | 178.6° | 180.0° |
| CAR | CAQ | CAP | H10 | 180.0° | 180.0° |
| CAQ | CAR | CAM | CAN | 0.4° | 0.6° |
| CAR | CAQ | CAP | CAO | 1.4° | 0.1° |
| CAR | CAQ | CAP | H9 | 178.6° | 180.0° |
| CAQ | CAR | CAT | H11 | 89.4° | 49.8° |
| CAQ | CAR | CAT | H12 | 150.6° | 169.8° |
| CAQ | CAR | CAT | H13 | 30.6° | 70.2° |
| CAR | CAM | NAS | CAN | 178.3° | 179.4° |
| CAM | CAR | CAQ | CAP | 0.2° | 0.3° |
| CAR | CAM | CAN | CAO | 0.1° | 0.6° |
| CAR | CAM | CAN | NAU | 176.5° | 179.8° |
| CAM | CAR | CAQ | H10 | 179.8° | 179.7° |
| CAM | CAR | CAT | H11 | 89.2° | 129.9° |
| CAM | CAR | CAT | H12 | 30.8° | 9.9° |
| CAM | CAR | CAT | H13 | 150.8° | 110.0° |
| CAR | CAM | NAS | H14 | 114.2° | 81.2° |
| NAS | CAM | CAN | CAO | 178.3° | 180.0° |
| NAS | CAM | CAN | NAU | 1.8° | 0.4° |
| CAQ | CAP | CAO | H9 | 180.0° | 179.9° |
| CAQ | CAP | CAO | CAN | 1.8° | 0.0° |
| CAQ | CAP | CAO | H8 | 178.2° | 180.0° |
| CAM | CAN | CAO | CAP | 1.2° | 0.3° |
| CAM | CAN | CAO | NAU | 176.1° | 179.6° |
| CAM | CAN | NAU | CAV | 151.5° | 173.6° |
| CAM | CAN | NAU | H7 | 28.5° | 6.4° |
| CAM | CAN | CAO | H8 | 178.8° | 179.7° |
| CAN | CAM | NAS | H14 | 64.1° | 98.2° |
| CAP | CAO | CAN | H8 | 180.0° | 180.0° |
| CAP | CAO | CAN | NAU | 177.3° | 179.9° |
| CAO | CAP | CAQ | H10 | 178.6° | 180.0° |
| CAO | CAN | NAU | CAV | 32.2° | 6.8° |
| CAO | CAN | NAU | H7 | 147.8° | 173.3° |
| CAN | CAO | CAP | H9 | 178.2° | 180.0° |
| CAN | NAU | CAV | H7 | 180.0° | 179.9° |
| CAN | NAU | CAV | OAY | 4.2° | 6.1° |
| CAN | NAU | CAV | CAW | 176.5° | 174.0° |
| NAU | CAN | CAO | H8 | 2.7° | 0.0° |
| NAU | CAV | CAW | CAX | 34.2° | 175.0° |
| NAU | CAV | OAY | CAW | 179.3° | 179.9° |
| NAU | CAV | CAW | H5 | 145.8° | 5.0° |
| CAX | CAW | CAV | OAY | 145.1° | 5.1° |
| CAX | CAW | CAV | H5 | 180.0° | 180.0° |
| CAW | CAX | H2 | H3 | 180.0° | 180.0° |
| OAY | CAV | CAW | H5 | 34.9° | 175.0° |
| OAY | CAV | NAU | H7 | 175.8° | 173.8° |
| CAV | CAW | CAX | H2 | 0.0° | 175.0° |
| CAV | CAW | CAX | H3 | 180.0° | 5.0° |
| CAW | CAV | NAU | H7 | 3.5° | 6.1° |
| H2 | CAX | CAW | H5 | 180.0° | 5.0° |
| H3 | CAX | CAW | H5 | 0.0° | 175.0° |
| H8 | CAO | CAP | H9 | 1.8° | 0.0° |
| H9 | CAP | CAQ | H10 | 1.4° | 0.0° |
| H11 | CAT | H12 | H13 | 120.0° | 120.0° |
| H16 | CAE | CAF | H17 | 1.7° | 0.0° |
| H17 | CAF | CAA | H18 | 0.2° | 0.1° |
| H20 | CBL | H21 | H22 | 120.0° | 120.0° |
| H24 | CBJ | H25 | H26 | 120.0° | 120.0° |
