BNU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAD | CAO | doub | 1.22Å | 1.25Å | |
| OAB | CAO | sing | 1.35Å | 1.23Å | |
| CAO | CAQ | sing | 1.47Å | 1.40Å | |
| CAQ | CAH | doub | 1.38Å | 1.40Å | |
| CAQ | CAS | sing | 1.47Å | 1.40Å | |
| OAC | CAS | doub | 1.22Å | 1.23Å | |
| CAH | NAW | sing | 1.34Å | 1.40Å | |
| CAS | CAT | sing | 1.47Å | 1.38Å | |
| CAT | CAU | doub | 1.41Å | 1.38Å | Aromatic |
| CAT | CAF | sing | 1.40Å | 1.37Å | Aromatic |
| NAW | CAU | sing | 1.38Å | 1.33Å | |
| NAW | CAI | sing | 1.47Å | 1.47Å | |
| CAA | CAI | sing | 1.53Å | 1.51Å | |
| CAU | CAG | sing | 1.39Å | 1.38Å | Aromatic |
| CAF | CAP | doub | 1.37Å | 1.40Å | Aromatic |
| CAG | CAR | doub | 1.39Å | 1.40Å | Aromatic |
| CAP | CAR | sing | 1.40Å | 1.42Å | Aromatic |
| CAP | BR | sing | 1.89Å | 1.87Å | |
| CAR | NAV | sing | 1.39Å | 1.36Å | |
| NAV | CAM | sing | 1.47Å | 1.50Å | |
| NAV | CAL | sing | 1.47Å | 1.48Å | |
| CAM | CAK | sing | 1.53Å | 1.51Å | |
| CAK | NAN | sing | 1.47Å | 1.48Å | |
| CAL | CAJ | sing | 1.53Å | 1.54Å | |
| CAJ | NAN | sing | 1.47Å | 1.48Å | |
| CAF | H1 | sing | 1.08Å | 1.08Å | |
| OAB | H2 | sing | 0.97Å | 0.95Å | |
| CAH | H3 | sing | 1.08Å | 1.08Å | |
| CAI | H4 | sing | 1.09Å | 1.10Å | |
| CAI | H5 | sing | 1.09Å | 1.10Å | |
| CAA | H6 | sing | 1.09Å | 1.10Å | |
| CAA | H7 | sing | 1.09Å | 1.10Å | |
| CAA | H8 | sing | 1.09Å | 1.10Å | |
| CAG | H9 | sing | 1.08Å | 1.08Å | |
| CAL | H10 | sing | 1.09Å | 1.10Å | |
| CAL | H11 | sing | 1.09Å | 1.10Å | |
| CAJ | H12 | sing | 1.09Å | 1.10Å | |
| CAJ | H13 | sing | 1.09Å | 1.10Å | |
| NAN | H14 | sing | 1.01Å | 1.00Å | |
| 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 |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAD | CAO | OAB | 119.5° | 120.0° |
| OAD | CAO | CAQ | 121.7° | 120.0° |
| OAB | CAO | CAQ | 118.8° | 120.0° |
| CAO | OAB | H2 | 109.5° | 117.0° |
| CAO | CAQ | CAH | 118.7° | 120.5° |
| CAO | CAQ | CAS | 122.5° | 120.5° |
| CAH | CAQ | CAS | 118.8° | 118.9° |
| CAQ | CAH | NAW | 120.2° | 122.1° |
| CAQ | CAH | H3 | 119.9° | 119.0° |
| CAQ | CAS | OAC | 122.0° | 121.4° |
| CAQ | CAS | CAT | 118.9° | 117.2° |
| OAC | CAS | CAT | 119.1° | 121.4° |
| CAH | NAW | CAU | 120.0° | 122.8° |
| CAH | NAW | CAI | 121.8° | 118.6° |
| NAW | CAH | H3 | 119.9° | 118.9° |
| CAS | CAT | CAU | 121.1° | 118.6° |
| CAS | CAT | CAF | 118.8° | 121.1° |
| CAU | CAT | CAF | 120.1° | 120.3° |
| CAT | CAU | NAW | 121.0° | 120.3° |
| CAT | CAU | CAG | 120.2° | 119.2° |
| CAT | CAF | CAP | 120.3° | 119.8° |
| CAT | CAF | H1 | 119.9° | 120.1° |
| CAU | NAW | CAI | 118.3° | 118.6° |
| NAW | CAU | CAG | 118.8° | 120.5° |
| NAW | CAI | CAA | 109.6° | 109.4° |
| NAW | CAI | H4 | 109.5° | 109.5° |
| NAW | CAI | H5 | 109.4° | 109.5° |
| CAA | CAI | H4 | 109.5° | 109.5° |
| CAA | CAI | H5 | 109.5° | 109.5° |
| CAI | CAA | H6 | 109.5° | 109.4° |
| CAI | CAA | H7 | 109.5° | 109.5° |
| CAI | CAA | H8 | 109.5° | 109.4° |
| CAU | CAG | CAR | 122.0° | 119.8° |
| CAU | CAG | H9 | 119.0° | 120.1° |
| CAF | CAP | CAR | 120.8° | 120.3° |
| CAF | CAP | BR | 113.0° | 119.8° |
| CAP | CAF | H1 | 119.8° | 120.1° |
| CAG | CAR | CAP | 116.5° | 120.6° |
| CAG | CAR | NAV | 114.8° | 119.7° |
| CAR | CAG | H9 | 119.0° | 120.1° |
| CAR | CAP | BR | 126.1° | 119.9° |
| CAP | CAR | NAV | 128.6° | 119.7° |
| CAR | NAV | CAM | 119.5° | 111.0° |
| CAR | NAV | CAL | 127.4° | 111.0° |
| CAM | NAV | CAL | 110.1° | 110.9° |
| NAV | CAM | CAK | 107.4° | 109.4° |
| NAV | CAM | H18 | 110.0° | 109.5° |
| NAV | CAM | H19 | 110.0° | 109.5° |
| NAV | CAL | CAJ | 106.7° | 109.3° |
| NAV | CAL | H10 | 110.1° | 109.5° |
| NAV | CAL | H11 | 110.2° | 109.5° |
| CAM | CAK | NAN | 108.9° | 109.4° |
| CAM | CAK | H16 | 109.6° | 109.5° |
| CAM | CAK | H17 | 109.6° | 109.5° |
| CAK | CAM | H18 | 110.0° | 109.4° |
| CAK | CAM | H19 | 110.0° | 109.5° |
| CAK | NAN | CAJ | 110.7° | 110.9° |
| CAK | NAN | H14 | 109.1° | 110.9° |
| NAN | CAK | H16 | 109.6° | 109.5° |
| NAN | CAK | H17 | 109.6° | 109.5° |
| CAL | CAJ | NAN | 108.9° | 109.4° |
| CAJ | CAL | H10 | 110.2° | 109.5° |
| CAJ | CAL | H11 | 110.2° | 109.5° |
| CAL | CAJ | H12 | 109.6° | 109.5° |
| CAL | CAJ | H13 | 109.6° | 109.5° |
| NAN | CAJ | H12 | 109.6° | 109.5° |
| NAN | CAJ | H13 | 109.6° | 109.5° |
| CAJ | NAN | H14 | 109.2° | 111.0° |
| H4 | CAI | H5 | 109.5° | 109.5° |
| H6 | CAA | H7 | 109.5° | 109.5° |
| H6 | CAA | H8 | 109.5° | 109.5° |
| H7 | CAA | H8 | 109.5° | 109.5° |
| H10 | CAL | H11 | 109.5° | 109.5° |
| H12 | CAJ | H13 | 109.5° | 109.5° |
| H16 | CAK | H17 | 109.5° | 109.4° |
| H18 | CAM | H19 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAD | CAO | OAB | CAQ | 177.6° | 179.9° |
| OAD | CAO | CAQ | CAH | 175.3° | 0.0° |
| OAD | CAO | CAQ | CAS | 3.5° | 180.0° |
| OAD | CAO | OAB | H2 | 0.0° | 0.0° |
| OAB | CAO | CAQ | CAH | 2.3° | 180.0° |
| OAB | CAO | CAQ | CAS | 179.0° | 0.1° |
| CAO | CAQ | CAH | CAS | 178.8° | 179.9° |
| CAO | CAQ | CAS | OAC | 1.3° | 0.0° |
| CAO | CAQ | CAH | NAW | 179.2° | 180.0° |
| CAO | CAQ | CAS | CAT | 179.6° | 179.9° |
| CAQ | CAO | OAB | H2 | 177.6° | 180.0° |
| CAO | CAQ | CAH | H3 | 0.8° | 0.1° |
| CAH | CAQ | CAS | OAC | 180.0° | 180.0° |
| CAQ | CAH | NAW | H3 | 180.0° | 180.0° |
| CAH | CAQ | CAS | CAT | 0.9° | 0.0° |
| CAQ | CAH | NAW | CAU | 0.2° | 0.1° |
| CAQ | CAH | NAW | CAI | 179.6° | 180.0° |
| CAQ | CAS | OAC | CAT | 179.1° | 180.0° |
| CAS | CAQ | CAH | NAW | 0.5° | 0.0° |
| CAQ | CAS | CAT | CAU | 0.7° | 0.0° |
| CAQ | CAS | CAT | CAF | 179.9° | 180.0° |
| CAS | CAQ | CAH | H3 | 179.5° | 180.0° |
| OAC | CAS | CAT | CAU | 179.8° | 180.0° |
| OAC | CAS | CAT | CAF | 0.8° | 0.0° |
| CAH | NAW | CAU | CAT | 0.4° | 0.1° |
| CAH | NAW | CAU | CAI | 179.4° | 180.0° |
| CAH | NAW | CAI | CAA | 51.1° | 90.0° |
| CAH | NAW | CAU | CAG | 179.7° | 180.0° |
| CAH | NAW | CAI | H4 | 171.2° | 150.0° |
| CAH | NAW | CAI | H5 | 68.9° | 30.0° |
| CAS | CAT | CAU | CAF | 179.4° | 180.0° |
| CAS | CAT | CAU | NAW | 0.1° | 0.0° |
| CAS | CAT | CAU | CAG | 179.9° | 180.0° |
| CAS | CAT | CAF | CAP | 179.5° | 180.0° |
| CAS | CAT | CAF | H1 | 0.5° | 0.0° |
| CAT | CAU | NAW | CAG | 179.9° | 179.9° |
| CAT | CAU | NAW | CAI | 179.8° | 180.0° |
| CAU | CAT | CAF | CAP | 0.1° | 0.0° |
| CAT | CAU | CAG | CAR | 0.3° | 0.1° |
| CAU | CAT | CAF | H1 | 179.9° | 180.0° |
| CAT | CAU | CAG | H9 | 179.7° | 180.0° |
| CAF | CAT | CAU | NAW | 179.4° | 180.0° |
| CAF | CAT | CAU | CAG | 0.5° | 0.0° |
| CAT | CAF | CAP | H1 | 180.0° | 180.0° |
| CAT | CAF | CAP | CAR | 1.0° | 0.0° |
| CAT | CAF | CAP | BR | 179.2° | 179.7° |
| CAU | NAW | CAI | CAA | 128.3° | 90.0° |
| NAW | CAU | CAG | CAR | 179.8° | 180.0° |
| CAU | NAW | CAH | H3 | 179.8° | 180.0° |
| CAU | NAW | CAI | H4 | 8.2° | 30.0° |
| CAU | NAW | CAI | H5 | 111.7° | 150.0° |
| NAW | CAU | CAG | H9 | 0.2° | 0.1° |
| NAW | CAI | CAA | H4 | 120.0° | 120.0° |
| NAW | CAI | CAA | H5 | 120.0° | 120.0° |
| CAI | NAW | CAU | CAG | 0.3° | 0.0° |
| CAI | NAW | CAH | H3 | 0.4° | 0.0° |
| NAW | CAI | H4 | H5 | 119.9° | 120.0° |
| NAW | CAI | CAA | H6 | 180.0° | 180.0° |
| NAW | CAI | CAA | H7 | 60.0° | 60.0° |
| NAW | CAI | CAA | H8 | 60.0° | 60.0° |
| CAA | CAI | H4 | H5 | 120.0° | 120.0° |
| CAI | CAA | H6 | H7 | 120.0° | 120.0° |
| CAI | CAA | H6 | H8 | 120.0° | 119.9° |
| CAI | CAA | H7 | H8 | 120.0° | 120.0° |
| CAU | CAG | CAR | H9 | 180.0° | 179.9° |
| CAU | CAG | CAR | CAP | 1.3° | 0.1° |
| CAU | CAG | CAR | NAV | 179.0° | 179.7° |
| CAF | CAP | CAR | CAG | 1.7° | 0.0° |
| CAF | CAP | CAR | BR | 177.9° | 179.7° |
| CAF | CAP | CAR | NAV | 178.9° | 179.7° |
| CAG | CAR | CAP | NAV | 177.2° | 179.7° |
| CAG | CAR | CAP | BR | 179.6° | 179.7° |
| CAG | CAR | NAV | CAM | 2.6° | 59.7° |
| CAG | CAR | NAV | CAL | 155.8° | 64.1° |
| CAP | CAR | NAV | CAM | 179.9° | 120.0° |
| CAP | CAR | NAV | CAL | 21.4° | 116.2° |
| CAR | CAP | CAF | H1 | 179.0° | 180.0° |
| CAP | CAR | CAG | H9 | 178.7° | 180.0° |
| BR | CAP | CAR | NAV | 3.2° | 0.0° |
| BR | CAP | CAF | H1 | 0.8° | 0.3° |
| CAR | NAV | CAM | CAL | 161.9° | 123.8° |
| CAR | NAV | CAM | CAK | 97.9° | 176.8° |
| CAR | NAV | CAL | CAJ | 96.7° | 176.8° |
| NAV | CAR | CAG | H9 | 1.1° | 0.3° |
| CAR | NAV | CAL | H10 | 143.7° | 56.8° |
| CAR | NAV | CAL | H11 | 22.8° | 63.2° |
| CAR | NAV | CAM | H18 | 21.8° | 63.3° |
| CAR | NAV | CAM | H19 | 142.5° | 56.9° |
| NAV | CAM | CAK | H18 | 119.7° | 119.9° |
| NAV | CAM | CAK | H19 | 119.7° | 120.0° |
| NAV | CAM | CAK | NAN | 60.5° | 58.4° |
| CAM | NAV | CAL | CAJ | 63.4° | 59.3° |
| CAM | NAV | CAL | H10 | 56.2° | 179.3° |
| CAM | NAV | CAL | H11 | 177.1° | 60.6° |
| NAV | CAM | CAK | H16 | 59.4° | 61.6° |
| NAV | CAM | CAK | H17 | 179.6° | 178.4° |
| NAV | CAM | H18 | H19 | 121.0° | 120.1° |
| CAL | NAV | CAM | CAK | 64.0° | 59.3° |
| NAV | CAL | CAJ | H10 | 119.5° | 120.0° |
| NAV | CAL | CAJ | H11 | 119.6° | 120.0° |
| NAV | CAL | CAJ | NAN | 60.7° | 58.4° |
| NAV | CAL | H10 | H11 | 121.3° | 120.1° |
| NAV | CAL | CAJ | H12 | 179.4° | 61.6° |
| NAV | CAL | CAJ | H13 | 59.2° | 178.4° |
| CAL | NAV | CAM | H18 | 176.3° | 60.6° |
| CAL | NAV | CAM | H19 | 55.7° | 179.3° |
| CAM | CAK | NAN | H16 | 119.9° | 120.0° |
| CAM | CAK | NAN | H17 | 119.9° | 120.0° |
| CAM | CAK | NAN | CAJ | 60.8° | 59.3° |
| CAM | CAK | NAN | H14 | 179.0° | 64.6° |
| CAM | CAK | H16 | H17 | 120.3° | 120.1° |
| CAK | CAM | H18 | H19 | 121.0° | 120.1° |
| CAK | NAN | CAJ | CAL | 60.6° | 59.3° |
| CAK | NAN | CAJ | H14 | 120.2° | 123.8° |
| CAK | NAN | CAJ | H12 | 179.5° | 60.7° |
| CAK | NAN | CAJ | H13 | 59.3° | 179.3° |
| NAN | CAK | H16 | H17 | 120.3° | 120.0° |
| NAN | CAK | CAM | H18 | 179.8° | 61.6° |
| NAN | CAK | CAM | H19 | 59.2° | 178.3° |
| CAL | CAJ | NAN | H12 | 119.9° | 120.0° |
| CAL | CAJ | NAN | H13 | 119.9° | 120.0° |
| CAJ | CAL | H10 | H11 | 121.3° | 120.1° |
| CAL | CAJ | H12 | H13 | 120.3° | 120.0° |
| CAL | CAJ | NAN | H14 | 179.2° | 64.5° |
| NAN | CAJ | CAL | H10 | 58.8° | 178.4° |
| NAN | CAJ | CAL | H11 | 179.7° | 61.6° |
| NAN | CAJ | H12 | H13 | 120.3° | 120.1° |
| CAJ | NAN | CAK | H16 | 59.1° | 60.7° |
| CAJ | NAN | CAK | H17 | 179.3° | 179.3° |
| H4 | CAI | CAA | H6 | 60.0° | 60.0° |
| H4 | CAI | CAA | H7 | 180.0° | 180.0° |
| H4 | CAI | CAA | H8 | 60.0° | 60.0° |
| H5 | CAI | CAA | H6 | 60.0° | 60.0° |
| H5 | CAI | CAA | H7 | 60.0° | 60.0° |
| H5 | CAI | CAA | H8 | 180.0° | 180.0° |
| H6 | CAA | H7 | H8 | 120.0° | 120.1° |
| H10 | CAL | CAJ | H12 | 61.1° | 58.4° |
| H10 | CAL | CAJ | H13 | 178.8° | 61.6° |
| H11 | CAL | CAJ | H12 | 59.8° | 178.4° |
| H11 | CAL | CAJ | H13 | 60.3° | 58.4° |
| H12 | CAJ | NAN | H14 | 59.3° | 175.5° |
| H13 | CAJ | NAN | H14 | 60.9° | 55.4° |
| H14 | NAN | CAK | H16 | 61.1° | 175.4° |
| H14 | NAN | CAK | H17 | 59.1° | 55.5° |
| H16 | CAK | CAM | H18 | 60.3° | 178.5° |
| H16 | CAK | CAM | H19 | 179.1° | 58.4° |
| H17 | CAK | CAM | H18 | 59.9° | 58.4° |
| H17 | CAK | CAM | H19 | 60.8° | 61.7° |
