BWR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NAA | CBA | sing | 1.47Å | 1.47Å | |
| CAK | CBA | sing | 1.53Å | 1.56Å | |
| CAK | CAM | sing | 1.53Å | 1.55Å | |
| CBA | CAJ | sing | 1.53Å | 1.56Å | |
| CAM | NBB | sing | 1.47Å | 1.49Å | |
| CAJ | CAL | sing | 1.53Å | 1.55Å | |
| NBB | CAL | sing | 1.47Å | 1.49Å | |
| NBB | CAO | sing | 1.47Å | 1.49Å | |
| CAO | CAV | sing | 1.51Å | 1.41Å | |
| CAG | CAV | doub | 1.38Å | 1.40Å | Aromatic |
| CAG | CAE | sing | 1.38Å | 1.41Å | Aromatic |
| CAV | CAF | sing | 1.38Å | 1.40Å | Aromatic |
| CAE | CAU | doub | 1.38Å | 1.40Å | Aromatic |
| CAF | CAD | doub | 1.38Å | 1.40Å | Aromatic |
| CAU | CAD | sing | 1.38Å | 1.40Å | Aromatic |
| CAU | CAN | sing | 1.51Å | 1.42Å | |
| CAN | NAQ | sing | 1.47Å | 1.49Å | |
| NAQ | CAT | sing | 1.35Å | 1.36Å | |
| OAB | CAT | doub | 1.22Å | 1.23Å | |
| OAC | CAX | doub | 1.22Å | 1.23Å | |
| CAT | CAW | sing | 1.47Å | 1.37Å | |
| CAX | CAZ | sing | 1.43Å | 1.37Å | |
| CAX | NAR | sing | 1.35Å | 1.42Å | |
| CAW | CAZ | sing | 1.46Å | 1.38Å | Aromatic |
| CAW | CAI | doub | 1.34Å | 1.34Å | Aromatic |
| CAZ | CAY | doub | 1.39Å | 1.38Å | Aromatic |
| NAR | CAH | sing | 1.36Å | 1.32Å | |
| CAI | SAS | sing | 1.70Å | 1.64Å | Aromatic |
| CAY | SAS | sing | 1.76Å | 1.64Å | Aromatic |
| CAY | NAP | sing | 1.35Å | 1.35Å | |
| CAH | NAP | doub | 1.30Å | 1.40Å | |
| CAL | H1 | sing | 1.09Å | 1.10Å | |
| CAL | H2 | sing | 1.09Å | 1.10Å | |
| CAJ | H3 | sing | 1.09Å | 1.10Å | |
| CAJ | H4 | sing | 1.09Å | 1.10Å | |
| CBA | H5 | sing | 1.09Å | 1.10Å | |
| NAA | H6 | sing | 1.01Å | 1.00Å | |
| NAA | H7 | sing | 1.01Å | 1.00Å | |
| CAK | H9 | sing | 1.09Å | 1.10Å | |
| CAK | H10 | sing | 1.09Å | 1.10Å | |
| CAM | H11 | sing | 1.09Å | 1.10Å | |
| CAM | H12 | sing | 1.09Å | 1.10Å | |
| CAO | H14 | sing | 1.09Å | 1.10Å | |
| CAO | H15 | sing | 1.09Å | 1.10Å | |
| CAG | H16 | sing | 1.08Å | 1.08Å | |
| CAE | H17 | sing | 1.08Å | 1.08Å | |
| CAF | H18 | sing | 1.08Å | 1.08Å | |
| CAD | H19 | sing | 1.08Å | 1.08Å | |
| CAN | H20 | sing | 1.09Å | 1.10Å | |
| CAN | H21 | sing | 1.09Å | 1.10Å | |
| NAQ | H22 | sing | 0.97Å | 1.00Å | |
| CAH | H23 | sing | 1.08Å | 1.08Å | |
| CAI | H25 | sing | 1.08Å | 1.08Å | |
| NAR | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAA | CBA | CAK | 111.1° | 109.6° |
| NAA | CBA | CAJ | 111.1° | 109.5° |
| NAA | CBA | H5 | 108.2° | 109.5° |
| CBA | NAA | H6 | 109.5° | 111.0° |
| CBA | NAA | H7 | 109.5° | 111.0° |
| CBA | CAK | CAM | 110.6° | 109.3° |
| CAK | CBA | CAJ | 111.7° | 109.2° |
| CAK | CBA | H5 | 107.3° | 109.5° |
| CBA | CAK | H9 | 109.2° | 109.5° |
| CBA | CAK | H10 | 109.2° | 109.5° |
| CAK | CAM | NBB | 113.2° | 109.5° |
| CAM | CAK | H9 | 109.2° | 109.5° |
| CAM | CAK | H10 | 109.2° | 109.6° |
| CAK | CAM | H11 | 108.5° | 109.5° |
| CAK | CAM | H12 | 108.5° | 109.5° |
| CBA | CAJ | CAL | 110.7° | 109.3° |
| CBA | CAJ | H3 | 109.2° | 109.5° |
| CBA | CAJ | H4 | 109.1° | 109.6° |
| CAJ | CBA | H5 | 107.3° | 109.5° |
| CAM | NBB | CAL | 108.3° | 111.2° |
| CAM | NBB | CAO | 107.5° | 111.0° |
| NBB | CAM | H11 | 108.5° | 109.5° |
| NBB | CAM | H12 | 108.5° | 109.4° |
| CAJ | CAL | NBB | 112.5° | 109.6° |
| CAJ | CAL | H1 | 108.7° | 109.5° |
| CAJ | CAL | H2 | 108.7° | 109.4° |
| CAL | CAJ | H3 | 109.2° | 109.5° |
| CAL | CAJ | H4 | 109.2° | 109.4° |
| CAL | NBB | CAO | 111.3° | 111.0° |
| NBB | CAL | H1 | 108.7° | 109.5° |
| NBB | CAL | H2 | 108.7° | 109.4° |
| NBB | CAO | CAV | 116.1° | 109.5° |
| NBB | CAO | H14 | 107.8° | 109.5° |
| NBB | CAO | H15 | 107.8° | 109.5° |
| CAO | CAV | CAG | 120.2° | 120.0° |
| CAO | CAV | CAF | 121.5° | 120.0° |
| CAV | CAO | H14 | 107.8° | 109.4° |
| CAV | CAO | H15 | 107.8° | 109.4° |
| CAV | CAG | CAE | 120.1° | 120.0° |
| CAG | CAV | CAF | 118.1° | 120.0° |
| CAV | CAG | H16 | 120.0° | 120.0° |
| CAG | CAE | CAU | 121.6° | 120.0° |
| CAE | CAG | H16 | 119.9° | 120.0° |
| CAG | CAE | H17 | 119.2° | 120.0° |
| CAV | CAF | CAD | 121.7° | 120.0° |
| CAV | CAF | H18 | 119.2° | 120.0° |
| CAE | CAU | CAD | 118.1° | 120.0° |
| CAE | CAU | CAN | 120.6° | 120.0° |
| CAU | CAE | H17 | 119.2° | 120.0° |
| CAF | CAD | CAU | 120.3° | 120.0° |
| CAD | CAF | H18 | 119.1° | 120.0° |
| CAF | CAD | H19 | 119.8° | 120.0° |
| CAD | CAU | CAN | 121.2° | 120.0° |
| CAU | CAD | H19 | 119.9° | 120.0° |
| CAU | CAN | NAQ | 112.5° | 109.5° |
| CAU | CAN | H20 | 108.7° | 109.5° |
| CAU | CAN | H21 | 108.7° | 109.4° |
| CAN | NAQ | CAT | 125.0° | 120.0° |
| NAQ | CAN | H20 | 108.7° | 109.5° |
| NAQ | CAN | H21 | 108.7° | 109.4° |
| CAN | NAQ | H22 | 117.5° | 120.0° |
| NAQ | CAT | OAB | 121.0° | 120.0° |
| NAQ | CAT | CAW | 119.6° | 120.0° |
| CAT | NAQ | H22 | 117.5° | 120.0° |
| OAB | CAT | CAW | 118.8° | 120.0° |
| OAC | CAX | CAZ | 123.9° | 120.6° |
| OAC | CAX | NAR | 114.2° | 120.7° |
| CAT | CAW | CAZ | 131.4° | 123.0° |
| CAT | CAW | CAI | 114.9° | 123.1° |
| CAZ | CAX | NAR | 121.8° | 118.7° |
| CAX | CAZ | CAW | 133.9° | 130.6° |
| CAX | CAZ | CAY | 115.0° | 118.1° |
| CAX | NAR | CAH | 121.5° | 120.3° |
| CAX | NAR | H8 | 119.3° | 119.8° |
| CAZ | CAW | CAI | 113.5° | 113.9° |
| CAW | CAZ | CAY | 111.1° | 111.3° |
| CAW | CAI | SAS | 110.3° | 112.1° |
| CAW | CAI | H25 | 124.9° | 123.9° |
| CAZ | CAY | SAS | 110.2° | 109.7° |
| CAZ | CAY | NAP | 123.4° | 119.4° |
| NAR | CAH | NAP | 117.0° | 121.9° |
| NAR | CAH | H23 | 121.5° | 119.1° |
| CAH | NAR | H8 | 119.3° | 119.9° |
| CAI | SAS | CAY | 94.8° | 93.0° |
| SAS | CAI | H25 | 124.8° | 124.0° |
| SAS | CAY | NAP | 126.3° | 130.9° |
| CAY | NAP | CAH | 121.3° | 121.7° |
| NAP | CAH | H23 | 121.5° | 119.0° |
| H1 | CAL | H2 | 109.5° | 109.4° |
| H3 | CAJ | H4 | 109.5° | 109.5° |
| H6 | NAA | H7 | 109.5° | 111.0° |
| H9 | CAK | H10 | 109.4° | 109.5° |
| H11 | CAM | H12 | 109.5° | 109.5° |
| H14 | CAO | H15 | 109.5° | 109.5° |
| H20 | CAN | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAA | CBA | CAK | CAJ | 124.6° | 119.9° |
| NAA | CBA | CAK | H5 | 118.1° | 120.2° |
| NAA | CBA | CAK | CAM | 173.6° | 177.6° |
| NAA | CBA | CAJ | H5 | 118.1° | 120.1° |
| NAA | CBA | CAJ | CAL | 173.9° | 177.6° |
| NAA | CBA | CAJ | H3 | 53.7° | 62.4° |
| NAA | CBA | CAJ | H4 | 65.9° | 57.7° |
| CBA | NAA | H6 | H7 | 120.0° | 123.9° |
| NAA | CBA | CAK | H9 | 66.3° | 62.5° |
| NAA | CBA | CAK | H10 | 53.4° | 57.6° |
| CBA | CAK | CAM | H9 | 120.2° | 119.9° |
| CBA | CAK | CAM | H10 | 120.2° | 120.0° |
| CAK | CBA | CAJ | H5 | 117.3° | 119.9° |
| CBA | CAK | CAM | NBB | 55.9° | 59.2° |
| CAK | CBA | CAJ | CAL | 49.3° | 57.6° |
| CAK | CBA | CAJ | H3 | 70.9° | 177.6° |
| CAK | CBA | CAJ | H4 | 169.5° | 62.3° |
| CAK | CBA | NAA | H6 | 180.0° | 60.3° |
| CAK | CBA | NAA | H7 | 60.0° | 175.8° |
| CBA | CAK | H9 | H10 | 119.5° | 120.1° |
| CBA | CAK | CAM | H11 | 64.7° | 60.8° |
| CBA | CAK | CAM | H12 | 176.4° | 179.2° |
| CAM | CAK | CBA | CAJ | 49.0° | 57.7° |
| CAK | CAM | NBB | H11 | 120.6° | 120.0° |
| CAK | CAM | NBB | H12 | 120.5° | 120.0° |
| CAK | CAM | NBB | CAL | 61.0° | 61.7° |
| CAK | CAM | NBB | CAO | 178.6° | 174.1° |
| CAM | CAK | CBA | H5 | 68.3° | 62.2° |
| CAM | CAK | H9 | H10 | 119.5° | 120.1° |
| CAK | CAM | H11 | H12 | 118.3° | 120.0° |
| CBA | CAJ | CAL | H3 | 120.2° | 120.0° |
| CBA | CAJ | CAL | H4 | 120.2° | 120.0° |
| CBA | CAJ | CAL | NBB | 56.1° | 59.1° |
| CBA | CAJ | CAL | H1 | 176.6° | 179.2° |
| CBA | CAJ | CAL | H2 | 64.3° | 60.8° |
| CBA | CAJ | H3 | H4 | 119.4° | 120.2° |
| CAJ | CBA | NAA | H6 | 55.1° | 180.0° |
| CAJ | CBA | NAA | H7 | 65.0° | 56.0° |
| CAJ | CBA | CAK | H9 | 169.1° | 177.6° |
| CAJ | CBA | CAK | H10 | 71.2° | 62.3° |
| CAM | NBB | CAL | CAJ | 60.8° | 61.7° |
| CAM | NBB | CAL | CAO | 118.0° | 124.1° |
| CAM | NBB | CAO | CAV | 142.9° | 170.0° |
| CAM | NBB | CAL | H1 | 178.7° | 178.2° |
| CAM | NBB | CAL | H2 | 59.6° | 58.3° |
| NBB | CAM | CAK | H9 | 176.1° | 179.1° |
| NBB | CAM | CAK | H10 | 64.3° | 60.8° |
| NBB | CAM | H11 | H12 | 118.3° | 120.0° |
| CAM | NBB | CAO | H14 | 96.1° | 70.0° |
| CAM | NBB | CAO | H15 | 22.0° | 50.0° |
| CAJ | CAL | NBB | H1 | 120.5° | 120.1° |
| CAJ | CAL | NBB | H2 | 120.4° | 120.0° |
| CAJ | CAL | NBB | CAO | 178.8° | 174.2° |
| CAJ | CAL | H1 | H2 | 118.6° | 120.0° |
| CAL | CAJ | H3 | H4 | 119.5° | 120.0° |
| CAL | CAJ | CBA | H5 | 68.0° | 62.3° |
| CAL | NBB | CAO | CAV | 98.6° | 65.8° |
| NBB | CAL | H1 | H2 | 118.6° | 119.9° |
| NBB | CAL | CAJ | H3 | 64.0° | 179.1° |
| NBB | CAL | CAJ | H4 | 176.3° | 60.8° |
| CAL | NBB | CAM | H11 | 59.6° | 58.3° |
| CAL | NBB | CAM | H12 | 178.5° | 178.3° |
| CAL | NBB | CAO | H14 | 22.4° | 54.2° |
| CAL | NBB | CAO | H15 | 140.4° | 174.2° |
| NBB | CAO | CAV | H14 | 121.0° | 120.0° |
| NBB | CAO | CAV | H15 | 121.0° | 120.1° |
| NBB | CAO | CAV | CAG | 124.8° | 89.7° |
| NBB | CAO | CAV | CAF | 59.7° | 90.0° |
| CAO | NBB | CAL | H1 | 60.7° | 54.1° |
| CAO | NBB | CAL | H2 | 58.4° | 65.8° |
| CAO | NBB | CAM | H11 | 60.8° | 65.8° |
| CAO | NBB | CAM | H12 | 58.1° | 54.2° |
| NBB | CAO | H14 | H15 | 117.0° | 120.1° |
| CAO | CAV | CAG | CAF | 175.6° | 179.6° |
| CAO | CAV | CAG | CAE | 178.1° | 180.0° |
| CAO | CAV | CAF | CAD | 178.3° | 180.0° |
| CAV | CAO | H14 | H15 | 116.9° | 119.9° |
| CAO | CAV | CAG | H16 | 1.9° | 0.1° |
| CAO | CAV | CAF | H18 | 1.7° | 0.0° |
| CAV | CAG | CAE | H16 | 180.0° | 179.9° |
| CAV | CAG | CAE | CAU | 1.7° | 0.1° |
| CAG | CAV | CAF | CAD | 2.7° | 0.3° |
| CAG | CAV | CAO | H14 | 114.2° | 150.3° |
| CAG | CAV | CAO | H15 | 3.9° | 30.4° |
| CAV | CAG | CAE | H17 | 178.3° | 179.9° |
| CAG | CAV | CAF | H18 | 177.3° | 179.7° |
| CAE | CAG | CAV | CAF | 2.5° | 0.3° |
| CAG | CAE | CAU | H17 | 180.0° | 180.0° |
| CAG | CAE | CAU | CAD | 1.0° | 0.2° |
| CAG | CAE | CAU | CAN | 179.6° | 180.0° |
| CAV | CAF | CAD | H18 | 180.0° | 180.0° |
| CAV | CAF | CAD | CAU | 2.1° | 0.0° |
| CAF | CAV | CAO | H14 | 61.3° | 30.0° |
| CAF | CAV | CAO | H15 | 179.3° | 150.0° |
| CAF | CAV | CAG | H16 | 177.5° | 179.8° |
| CAV | CAF | CAD | H19 | 177.9° | 180.0° |
| CAE | CAU | CAD | CAF | 1.2° | 0.2° |
| CAE | CAU | CAD | CAN | 178.6° | 179.8° |
| CAE | CAU | CAN | NAQ | 127.7° | 89.9° |
| CAU | CAE | CAG | H16 | 178.3° | 179.9° |
| CAE | CAU | CAD | H19 | 178.8° | 179.7° |
| CAE | CAU | CAN | H20 | 7.3° | 150.0° |
| CAE | CAU | CAN | H21 | 111.8° | 30.0° |
| CAF | CAD | CAU | H19 | 180.0° | 179.9° |
| CAF | CAD | CAU | CAN | 179.8° | 180.0° |
| CAD | CAU | CAN | NAQ | 53.7° | 89.8° |
| CAD | CAU | CAE | H17 | 179.0° | 179.8° |
| CAU | CAD | CAF | H18 | 177.9° | 180.0° |
| CAD | CAU | CAN | H20 | 174.1° | 30.2° |
| CAD | CAU | CAN | H21 | 66.8° | 150.3° |
| CAU | CAN | NAQ | H20 | 120.4° | 120.1° |
| CAU | CAN | NAQ | H21 | 120.5° | 119.9° |
| CAU | CAN | NAQ | CAT | 160.4° | 180.0° |
| CAN | CAU | CAE | H17 | 0.4° | 0.0° |
| CAN | CAU | CAD | H19 | 0.2° | 0.1° |
| CAU | CAN | H20 | H21 | 118.6° | 120.0° |
| CAU | CAN | NAQ | H22 | 19.6° | 0.1° |
| CAN | NAQ | CAT | H22 | 180.0° | 179.9° |
| CAN | NAQ | CAT | OAB | 9.3° | 0.0° |
| CAN | NAQ | CAT | CAW | 179.9° | 179.9° |
| NAQ | CAN | H20 | H21 | 118.6° | 120.0° |
| NAQ | CAT | OAB | CAW | 170.9° | 179.9° |
| NAQ | CAT | CAW | CAZ | 28.2° | 180.0° |
| NAQ | CAT | CAW | CAI | 157.9° | 0.3° |
| CAT | NAQ | CAN | H20 | 40.0° | 60.0° |
| CAT | NAQ | CAN | H21 | 79.1° | 60.1° |
| OAB | CAT | CAW | CAZ | 160.8° | 0.1° |
| OAB | CAT | CAW | CAI | 13.1° | 179.7° |
| OAB | CAT | NAQ | H22 | 170.8° | 179.9° |
| OAC | CAX | CAZ | NAR | 178.1° | 180.0° |
| OAC | CAX | CAZ | CAW | 5.0° | 0.1° |
| OAC | CAX | CAZ | CAY | 177.6° | 180.0° |
| OAC | CAX | NAR | CAH | 178.2° | 180.0° |
| OAC | CAX | NAR | H8 | 1.8° | 0.1° |
| CAT | CAW | CAZ | CAX | 5.3° | 0.1° |
| CAT | CAW | CAZ | CAI | 174.0° | 179.7° |
| CAT | CAW | CAZ | CAY | 177.2° | 179.9° |
| CAT | CAW | CAI | SAS | 178.6° | 179.9° |
| CAW | CAT | NAQ | H22 | 0.1° | 0.0° |
| CAT | CAW | CAI | H25 | 1.4° | 0.1° |
| CAX | CAZ | CAW | CAY | 177.4° | 180.0° |
| CAX | CAZ | CAW | CAI | 179.3° | 179.8° |
| CAZ | CAX | NAR | CAH | 0.1° | 0.0° |
| CAX | CAZ | CAY | SAS | 179.4° | 180.0° |
| CAX | CAZ | CAY | NAP | 1.6° | 0.0° |
| CAZ | CAX | NAR | H8 | 179.9° | 180.0° |
| NAR | CAX | CAZ | CAW | 176.8° | 180.0° |
| NAR | CAX | CAZ | CAY | 0.5° | 0.0° |
| CAX | NAR | CAH | H8 | 180.0° | 180.0° |
| CAX | NAR | CAH | NAP | 0.7° | 0.0° |
| CAX | NAR | CAH | H23 | 179.3° | 180.0° |
| CAZ | CAW | CAI | SAS | 3.6° | 0.4° |
| CAW | CAZ | CAY | SAS | 1.5° | 0.0° |
| CAW | CAZ | CAY | NAP | 176.3° | 180.0° |
| CAZ | CAW | CAI | H25 | 176.4° | 179.8° |
| CAI | CAW | CAZ | CAY | 3.3° | 0.3° |
| CAW | CAI | SAS | H25 | 180.0° | 179.8° |
| CAW | CAI | SAS | CAY | 2.3° | 0.3° |
| CAZ | CAY | SAS | CAI | 0.5° | 0.2° |
| CAZ | CAY | SAS | NAP | 177.7° | 180.0° |
| CAZ | CAY | NAP | CAH | 2.3° | 0.0° |
| NAR | CAH | NAP | CAY | 1.7° | 0.0° |
| NAR | CAH | NAP | H23 | 180.0° | 180.0° |
| CAI | SAS | CAY | NAP | 178.2° | 179.8° |
| SAS | CAY | NAP | CAH | 179.7° | 180.0° |
| CAY | SAS | CAI | H25 | 177.7° | 179.8° |
| CAY | NAP | CAH | H23 | 178.3° | 180.0° |
| NAP | CAH | NAR | H8 | 179.3° | 180.0° |
| H1 | CAL | CAJ | H3 | 56.4° | 60.8° |
| H1 | CAL | CAJ | H4 | 63.2° | 59.2° |
| H2 | CAL | CAJ | H3 | 175.5° | 59.2° |
| H2 | CAL | CAJ | H4 | 55.9° | 179.2° |
| H3 | CAJ | CBA | H5 | 171.8° | 57.7° |
| H4 | CAJ | CBA | H5 | 52.2° | 177.8° |
| H5 | CBA | NAA | H6 | 62.4° | 59.8° |
| H5 | CBA | NAA | H7 | 177.5° | 64.1° |
| H5 | CBA | CAK | H9 | 51.8° | 57.7° |
| H5 | CBA | CAK | H10 | 171.5° | 177.8° |
| H9 | CAK | CAM | H11 | 55.5° | 59.1° |
| H9 | CAK | CAM | H12 | 63.4° | 60.9° |
| H10 | CAK | CAM | H11 | 175.1° | 179.2° |
| H10 | CAK | CAM | H12 | 56.3° | 59.2° |
| H16 | CAG | CAE | H17 | 1.7° | 0.1° |
| H18 | CAF | CAD | H19 | 2.1° | 0.1° |
| H20 | CAN | NAQ | H22 | 140.0° | 120.0° |
| H21 | CAN | NAQ | H22 | 100.9° | 120.0° |
| H23 | CAH | NAR | H8 | 0.7° | 0.0° |
