87U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAB | CBH | sing | 1.53Å | 1.54Å | |
| NAT | CAK | doub | 1.31Å | 1.32Å | Aromatic |
| NAT | CBC | sing | 1.33Å | 1.34Å | Aromatic |
| CAK | NAS | sing | 1.35Å | 1.33Å | Aromatic |
| CAA | CBH | sing | 1.53Å | 1.53Å | |
| CBH | CBC | sing | 1.51Å | 1.55Å | |
| CBH | CAC | sing | 1.53Å | 1.54Å | |
| CBC | CAZ | doub | 1.38Å | 1.34Å | Aromatic |
| NAS | CAZ | sing | 1.38Å | 1.33Å | Aromatic |
| CAZ | CAI | sing | 1.42Å | 1.35Å | |
| CAI | CBG | doub | 1.36Å | 1.41Å | |
| NAV | CBG | sing | 1.40Å | 1.42Å | |
| NAV | CBD | sing | 1.35Å | 1.40Å | |
| CBG | CBE | sing | 1.47Å | 1.41Å | |
| OAE | CBD | doub | 1.22Å | 1.23Å | |
| CBD | CBF | sing | 1.47Å | 1.41Å | |
| CBE | OAF | doub | 1.22Å | 1.23Å | |
| CBE | NAU | sing | 1.35Å | 1.42Å | |
| CBF | NAU | sing | 1.40Å | 1.41Å | |
| CBF | CAH | doub | 1.35Å | 1.40Å | |
| CAH | CAY | sing | 1.47Å | 1.39Å | |
| CAY | CAL | doub | 1.40Å | 1.39Å | Aromatic |
| CAY | CAR | sing | 1.40Å | 1.39Å | Aromatic |
| CAL | CAJ | sing | 1.38Å | 1.40Å | Aromatic |
| CAR | CBB | doub | 1.39Å | 1.40Å | Aromatic |
| CAJ | CAM | doub | 1.38Å | 1.39Å | Aromatic |
| CBB | CAM | sing | 1.40Å | 1.40Å | Aromatic |
| CBB | CAW | sing | 1.48Å | 1.42Å | |
| OAD | CAW | doub | 1.22Å | 1.23Å | |
| CAW | CBA | sing | 1.48Å | 1.41Å | |
| CBA | CAQ | doub | 1.40Å | 1.41Å | Aromatic |
| CBA | CAP | sing | 1.40Å | 1.40Å | Aromatic |
| CAQ | CAO | sing | 1.38Å | 1.40Å | Aromatic |
| CAP | CAN | doub | 1.38Å | 1.39Å | Aromatic |
| CAO | CAX | doub | 1.39Å | 1.39Å | Aromatic |
| CAN | CAX | sing | 1.39Å | 1.39Å | Aromatic |
| CAX | FAG | sing | 1.35Å | 1.23Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAB | H4 | sing | 1.09Å | 1.10Å | |
| CAB | H5 | sing | 1.09Å | 1.10Å | |
| CAB | H6 | sing | 1.09Å | 1.10Å | |
| CAC | H7 | sing | 1.09Å | 1.10Å | |
| CAC | H8 | sing | 1.09Å | 1.10Å | |
| CAC | H9 | sing | 1.09Å | 1.10Å | |
| CAH | H10 | sing | 1.08Å | 1.08Å | |
| CAI | H12 | sing | 1.08Å | 1.08Å | |
| CAJ | H14 | sing | 1.08Å | 1.08Å | |
| CAK | H15 | sing | 1.08Å | 1.08Å | |
| CAL | H16 | sing | 1.08Å | 1.08Å | |
| CAM | H17 | sing | 1.08Å | 1.08Å | |
| CAN | H18 | sing | 1.08Å | 1.08Å | |
| CAO | H19 | sing | 1.08Å | 1.08Å | |
| CAP | H20 | sing | 1.08Å | 1.08Å | |
| CAQ | H21 | sing | 1.08Å | 1.08Å | |
| CAR | H22 | sing | 1.08Å | 1.08Å | |
| NAS | H23 | sing | 0.97Å | 1.00Å | |
| NAU | H11 | sing | 0.97Å | 1.00Å | |
| NAV | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAB | CBH | CAA | 107.1° | 109.4° |
| CAB | CBH | CBC | 110.7° | 109.5° |
| CAB | CBH | CAC | 109.3° | 109.5° |
| CBH | CAB | H4 | 109.5° | 109.4° |
| CBH | CAB | H5 | 109.4° | 109.5° |
| CBH | CAB | H6 | 109.5° | 109.5° |
| CAK | NAT | CBC | 108.0° | 109.8° |
| NAT | CAK | NAS | 108.1° | 109.4° |
| NAT | CAK | H15 | 126.0° | 125.3° |
| NAT | CBC | CBH | 123.8° | 126.2° |
| NAT | CBC | CAZ | 108.0° | 107.6° |
| CAK | NAS | CAZ | 108.8° | 107.1° |
| NAS | CAK | H15 | 125.9° | 125.3° |
| CAK | NAS | H23 | 125.6° | 126.5° |
| CAA | CBH | CBC | 108.2° | 109.5° |
| CAA | CBH | CAC | 110.5° | 109.4° |
| CBH | CAA | H1 | 109.5° | 109.5° |
| CBH | CAA | H2 | 109.5° | 109.4° |
| CBH | CAA | H3 | 109.5° | 109.5° |
| CBC | CBH | CAC | 110.9° | 109.5° |
| CBH | CBC | CAZ | 128.2° | 126.2° |
| CBH | CAC | H7 | 109.5° | 109.5° |
| CBH | CAC | H8 | 109.5° | 109.5° |
| CBH | CAC | H9 | 109.4° | 109.5° |
| CBC | CAZ | NAS | 107.1° | 106.1° |
| CBC | CAZ | CAI | 130.4° | 126.9° |
| NAS | CAZ | CAI | 122.5° | 127.0° |
| CAZ | NAS | H23 | 125.6° | 126.4° |
| CAZ | CAI | CBG | 121.9° | 120.0° |
| CAZ | CAI | H12 | 119.1° | 120.0° |
| CAI | CBG | NAV | 119.9° | 120.2° |
| CAI | CBG | CBE | 122.8° | 120.2° |
| CBG | CAI | H12 | 119.1° | 120.0° |
| CBG | NAV | CBD | 122.4° | 119.5° |
| NAV | CBG | CBE | 117.3° | 119.6° |
| CBG | NAV | H13 | 118.8° | 120.3° |
| NAV | CBD | OAE | 116.8° | 120.3° |
| NAV | CBD | CBF | 120.3° | 119.4° |
| CBD | NAV | H13 | 118.8° | 120.3° |
| CBG | CBE | OAF | 122.2° | 120.2° |
| CBG | CBE | NAU | 120.3° | 119.6° |
| OAE | CBD | CBF | 122.9° | 120.3° |
| CBD | CBF | NAU | 118.2° | 119.5° |
| CBD | CBF | CAH | 118.3° | 120.2° |
| OAF | CBE | NAU | 117.4° | 120.2° |
| CBE | NAU | CBF | 121.5° | 119.4° |
| CBE | NAU | H11 | 119.2° | 120.3° |
| NAU | CBF | CAH | 123.5° | 120.3° |
| CBF | NAU | H11 | 119.2° | 120.3° |
| CBF | CAH | CAY | 127.1° | 120.0° |
| CBF | CAH | H10 | 116.4° | 120.0° |
| CAH | CAY | CAL | 125.2° | 120.0° |
| CAH | CAY | CAR | 115.6° | 120.1° |
| CAY | CAH | H10 | 116.5° | 120.0° |
| CAL | CAY | CAR | 119.1° | 119.8° |
| CAY | CAL | CAJ | 118.1° | 120.1° |
| CAY | CAL | H16 | 120.9° | 119.9° |
| CAY | CAR | CBB | 124.0° | 119.7° |
| CAY | CAR | H22 | 118.0° | 120.2° |
| CAL | CAJ | CAM | 122.0° | 120.4° |
| CAL | CAJ | H14 | 119.0° | 119.8° |
| CAJ | CAL | H16 | 121.0° | 120.0° |
| CAR | CBB | CAM | 116.0° | 119.8° |
| CAR | CBB | CAW | 118.8° | 120.1° |
| CBB | CAR | H22 | 118.0° | 120.2° |
| CAJ | CAM | CBB | 120.8° | 120.2° |
| CAM | CAJ | H14 | 119.0° | 119.9° |
| CAJ | CAM | H17 | 119.6° | 119.9° |
| CAM | CBB | CAW | 125.3° | 120.1° |
| CBB | CAM | H17 | 119.6° | 119.9° |
| CBB | CAW | OAD | 120.4° | 120.0° |
| CBB | CAW | CBA | 121.2° | 120.0° |
| OAD | CAW | CBA | 118.4° | 120.0° |
| CAW | CBA | CAQ | 123.8° | 120.1° |
| CAW | CBA | CAP | 117.8° | 120.1° |
| CAQ | CBA | CAP | 118.3° | 119.7° |
| CBA | CAQ | CAO | 120.8° | 119.9° |
| CBA | CAQ | H21 | 119.6° | 120.0° |
| CBA | CAP | CAN | 121.0° | 119.8° |
| CBA | CAP | H20 | 119.5° | 120.1° |
| CAQ | CAO | CAX | 119.7° | 120.1° |
| CAQ | CAO | H19 | 120.1° | 119.9° |
| CAO | CAQ | H21 | 119.6° | 120.1° |
| CAP | CAN | CAX | 119.9° | 120.2° |
| CAP | CAN | H18 | 120.1° | 119.9° |
| CAN | CAP | H20 | 119.5° | 120.1° |
| CAO | CAX | CAN | 120.4° | 120.3° |
| CAO | CAX | FAG | 120.4° | 119.9° |
| CAX | CAO | H19 | 120.2° | 120.0° |
| CAN | CAX | FAG | 119.2° | 119.9° |
| CAX | CAN | H18 | 120.1° | 119.9° |
| H1 | CAA | H2 | 109.4° | 109.4° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H4 | CAB | H5 | 109.5° | 109.5° |
| H4 | CAB | H6 | 109.5° | 109.5° |
| H5 | CAB | H6 | 109.5° | 109.5° |
| H7 | CAC | H8 | 109.5° | 109.4° |
| H7 | CAC | H9 | 109.5° | 109.5° |
| H8 | CAC | H9 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAB | CBH | CBC | NAT | 12.7° | 120.0° |
| CAB | CBH | CAA | CBC | 119.4° | 120.0° |
| CAB | CBH | CAA | CAC | 119.0° | 120.0° |
| CAB | CBH | CBC | CAC | 121.5° | 120.0° |
| CAB | CBH | CBC | CAZ | 168.6° | 60.3° |
| CAB | CBH | CAA | H1 | 180.0° | 60.0° |
| CAB | CBH | CAA | H2 | 60.0° | 180.0° |
| CAB | CBH | CAA | H3 | 60.0° | 60.0° |
| CBH | CAB | H4 | H5 | 120.0° | 120.0° |
| CBH | CAB | H4 | H6 | 120.0° | 120.0° |
| CBH | CAB | H5 | H6 | 120.0° | 120.0° |
| CAB | CBH | CAC | H7 | 180.0° | 180.0° |
| CAB | CBH | CAC | H8 | 60.0° | 60.0° |
| CAB | CBH | CAC | H9 | 60.0° | 60.0° |
| NAT | CAK | NAS | H15 | 180.0° | 179.6° |
| CAK | NAT | CBC | CBH | 179.4° | 179.9° |
| CAK | NAT | CBC | CAZ | 0.5° | 0.2° |
| NAT | CAK | NAS | CAZ | 0.2° | 0.3° |
| NAT | CAK | NAS | H23 | 179.8° | 179.7° |
| CBC | NAT | CAK | NAS | 0.4° | 0.1° |
| NAT | CBC | CBH | CAA | 104.4° | 0.0° |
| NAT | CBC | CBH | CAZ | 178.7° | 179.7° |
| NAT | CBC | CBH | CAC | 134.2° | 120.0° |
| NAT | CBC | CAZ | NAS | 0.4° | 0.4° |
| NAT | CBC | CAZ | CAI | 179.9° | 180.0° |
| CBC | NAT | CAK | H15 | 179.6° | 179.7° |
| CAK | NAS | CAZ | CBC | 0.1° | 0.4° |
| CAK | NAS | CAZ | H23 | 180.0° | 180.0° |
| CAK | NAS | CAZ | CAI | 179.9° | 179.9° |
| CAA | CBH | CBC | CAC | 121.4° | 120.0° |
| CAA | CBH | CBC | CAZ | 74.3° | 179.7° |
| CBH | CAA | H1 | H2 | 120.0° | 119.9° |
| CBH | CAA | H1 | H3 | 120.0° | 120.1° |
| CBH | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | CBH | CAB | H4 | 180.0° | 60.0° |
| CAA | CBH | CAB | H5 | 60.0° | 180.0° |
| CAA | CBH | CAB | H6 | 60.0° | 60.0° |
| CAA | CBH | CAC | H7 | 62.3° | 60.1° |
| CAA | CBH | CAC | H8 | 57.7° | 180.0° |
| CAA | CBH | CAC | H9 | 177.7° | 60.0° |
| CBH | CBC | CAZ | NAS | 179.2° | 179.9° |
| CBH | CBC | CAZ | CAI | 1.0° | 0.2° |
| CBC | CBH | CAA | H1 | 60.6° | 59.9° |
| CBC | CBH | CAA | H2 | 59.3° | 60.0° |
| CBC | CBH | CAA | H3 | 179.4° | 180.0° |
| CBC | CBH | CAB | H4 | 62.2° | 180.0° |
| CBC | CBH | CAB | H5 | 177.7° | 60.0° |
| CBC | CBH | CAB | H6 | 57.8° | 60.0° |
| CBC | CBH | CAC | H7 | 57.7° | 60.0° |
| CBC | CBH | CAC | H8 | 177.7° | 60.0° |
| CBC | CBH | CAC | H9 | 62.3° | 180.0° |
| CAC | CBH | CBC | CAZ | 47.1° | 59.7° |
| CAC | CBH | CAA | H1 | 61.0° | 180.0° |
| CAC | CBH | CAA | H2 | 179.1° | 60.0° |
| CAC | CBH | CAA | H3 | 59.0° | 60.0° |
| CAC | CBH | CAB | H4 | 60.2° | 60.0° |
| CAC | CBH | CAB | H5 | 59.8° | 60.0° |
| CAC | CBH | CAB | H6 | 179.8° | 180.0° |
| CBH | CAC | H7 | H8 | 120.0° | 120.0° |
| CBH | CAC | H7 | H9 | 120.0° | 120.1° |
| CBH | CAC | H8 | H9 | 119.9° | 120.0° |
| CBC | CAZ | NAS | CAI | 179.8° | 179.7° |
| CBC | CAZ | CAI | CBG | 151.8° | 162.2° |
| CBC | CAZ | CAI | H12 | 28.1° | 17.7° |
| CBC | CAZ | NAS | H23 | 179.9° | 179.6° |
| NAS | CAZ | CAI | CBG | 27.9° | 17.4° |
| NAS | CAZ | CAI | H12 | 152.1° | 162.7° |
| CAZ | NAS | CAK | H15 | 179.8° | 179.9° |
| CAZ | CAI | CBG | H12 | 180.0° | 179.9° |
| CAZ | CAI | CBG | NAV | 16.9° | 9.1° |
| CAZ | CAI | CBG | CBE | 163.6° | 170.9° |
| CAI | CAZ | NAS | H23 | 0.1° | 0.0° |
| CAI | CBG | NAV | CBE | 179.5° | 180.0° |
| CAI | CBG | NAV | CBD | 179.7° | 166.1° |
| CAI | CBG | CBE | OAF | 0.1° | 14.4° |
| CAI | CBG | CBE | NAU | 179.7° | 165.6° |
| CAI | CBG | NAV | H13 | 0.2° | 14.1° |
| CBG | NAV | CBD | H13 | 180.0° | 179.8° |
| CBG | NAV | CBD | OAE | 179.7° | 179.9° |
| CBG | NAV | CBD | CBF | 0.1° | 0.1° |
| NAV | CBG | CBE | OAF | 179.6° | 165.6° |
| NAV | CBG | CBE | NAU | 0.3° | 14.4° |
| NAV | CBG | CAI | H12 | 163.1° | 170.8° |
| CBD | NAV | CBG | CBE | 0.2° | 13.9° |
| NAV | CBD | OAE | CBF | 179.6° | 179.8° |
| NAV | CBD | CBF | NAU | 0.4° | 14.4° |
| NAV | CBD | CBF | CAH | 179.8° | 165.7° |
| CBG | CBE | OAF | NAU | 179.9° | 180.0° |
| CBG | CBE | NAU | CBF | 0.0° | 0.2° |
| CBE | CBG | CAI | H12 | 16.3° | 9.2° |
| CBG | CBE | NAU | H11 | 180.0° | 179.9° |
| CBE | CBG | NAV | H13 | 179.7° | 165.9° |
| OAE | CBD | CBF | NAU | 179.9° | 165.8° |
| OAE | CBD | CBF | CAH | 0.7° | 14.1° |
| OAE | CBD | NAV | H13 | 0.4° | 0.2° |
| CBD | CBF | NAU | CBE | 0.4° | 13.9° |
| CBD | CBF | NAU | CAH | 179.3° | 180.0° |
| CBD | CBF | CAH | CAY | 165.0° | 173.0° |
| CBD | CBF | CAH | H10 | 15.0° | 7.0° |
| CBD | CBF | NAU | H11 | 179.6° | 165.9° |
| CBF | CBD | NAV | H13 | 179.9° | 179.9° |
| OAF | CBE | NAU | CBF | 179.9° | 179.8° |
| OAF | CBE | NAU | H11 | 0.1° | 0.1° |
| CBE | NAU | CBF | H11 | 180.0° | 179.7° |
| CBE | NAU | CBF | CAH | 179.7° | 166.2° |
| NAU | CBF | CAH | CAY | 15.6° | 7.0° |
| NAU | CBF | CAH | H10 | 164.4° | 172.9° |
| CBF | CAH | CAY | H10 | 180.0° | 179.9° |
| CBF | CAH | CAY | CAL | 45.2° | 31.0° |
| CBF | CAH | CAY | CAR | 138.8° | 149.0° |
| CAH | CBF | NAU | H11 | 0.3° | 14.1° |
| CAH | CAY | CAL | CAR | 175.9° | 179.9° |
| CAH | CAY | CAL | CAJ | 177.6° | 179.9° |
| CAH | CAY | CAR | CBB | 178.2° | 179.7° |
| CAH | CAY | CAL | H16 | 2.4° | 0.1° |
| CAH | CAY | CAR | H22 | 1.8° | 0.2° |
| CAY | CAL | CAJ | H16 | 180.0° | 180.0° |
| CAL | CAY | CAR | CBB | 1.9° | 0.3° |
| CAY | CAL | CAJ | CAM | 1.1° | 0.1° |
| CAL | CAY | CAH | H10 | 134.9° | 149.0° |
| CAY | CAL | CAJ | H14 | 178.9° | 179.7° |
| CAL | CAY | CAR | H22 | 178.1° | 179.7° |
| CAR | CAY | CAL | CAJ | 1.7° | 0.0° |
| CAY | CAR | CBB | H22 | 180.0° | 179.5° |
| CAY | CAR | CBB | CAM | 1.3° | 0.5° |
| CAY | CAR | CBB | CAW | 179.3° | 179.9° |
| CAR | CAY | CAH | H10 | 41.2° | 30.9° |
| CAR | CAY | CAL | H16 | 178.3° | 180.0° |
| CAL | CAJ | CAM | H14 | 180.0° | 179.6° |
| CAL | CAJ | CAM | CBB | 0.6° | 0.4° |
| CAL | CAJ | CAM | H17 | 179.4° | 179.7° |
| CAR | CBB | CAM | CAJ | 0.6° | 0.6° |
| CAR | CBB | CAM | CAW | 179.4° | 179.4° |
| CAR | CBB | CAW | OAD | 23.0° | 21.4° |
| CAR | CBB | CAW | CBA | 157.0° | 158.5° |
| CAR | CBB | CAM | H17 | 179.3° | 179.4° |
| CAJ | CAM | CBB | H17 | 180.0° | 180.0° |
| CAJ | CAM | CBB | CAW | 180.0° | 180.0° |
| CAM | CAJ | CAL | H16 | 178.8° | 179.9° |
| CAM | CBB | CAW | OAD | 156.4° | 157.9° |
| CAM | CBB | CAW | CBA | 23.6° | 22.1° |
| CBB | CAM | CAJ | H14 | 179.4° | 179.9° |
| CAM | CBB | CAR | H22 | 178.7° | 180.0° |
| CBB | CAW | OAD | CBA | 180.0° | 179.9° |
| CBB | CAW | CBA | CAQ | 40.0° | 158.5° |
| CBB | CAW | CBA | CAP | 142.4° | 21.5° |
| CAW | CBB | CAM | H17 | 0.1° | 0.0° |
| CAW | CBB | CAR | H22 | 0.8° | 0.6° |
| OAD | CAW | CBA | CAQ | 140.0° | 21.5° |
| OAD | CAW | CBA | CAP | 37.6° | 158.5° |
| CAW | CBA | CAQ | CAP | 177.6° | 180.0° |
| CAW | CBA | CAQ | CAO | 179.6° | 179.7° |
| CAW | CBA | CAP | CAN | 179.3° | 180.0° |
| CAW | CBA | CAP | H20 | 0.7° | 0.0° |
| CAW | CBA | CAQ | H21 | 0.4° | 0.2° |
| CBA | CAQ | CAO | H21 | 180.0° | 179.5° |
| CAQ | CBA | CAP | CAN | 1.6° | 0.0° |
| CBA | CAQ | CAO | CAX | 1.4° | 0.6° |
| CBA | CAQ | CAO | H19 | 178.6° | 180.0° |
| CAQ | CBA | CAP | H20 | 178.4° | 179.9° |
| CAP | CBA | CAQ | CAO | 2.0° | 0.3° |
| CBA | CAP | CAN | H20 | 180.0° | 179.9° |
| CBA | CAP | CAN | CAX | 0.6° | 0.0° |
| CBA | CAP | CAN | H18 | 179.4° | 179.7° |
| CAP | CBA | CAQ | H21 | 178.0° | 179.8° |
| CAQ | CAO | CAX | H19 | 180.0° | 179.4° |
| CAQ | CAO | CAX | CAN | 0.4° | 0.6° |
| CAQ | CAO | CAX | FAG | 179.5° | 179.4° |
| CAP | CAN | CAX | CAO | 0.0° | 0.3° |
| CAP | CAN | CAX | H18 | 180.0° | 179.7° |
| CAP | CAN | CAX | FAG | 179.1° | 179.7° |
| CAO | CAX | CAN | FAG | 179.0° | 179.9° |
| CAO | CAX | CAN | H18 | 180.0° | 180.0° |
| CAX | CAO | CAQ | H21 | 178.6° | 180.0° |
| CAN | CAX | CAO | H19 | 179.6° | 180.0° |
| CAX | CAN | CAP | H20 | 179.4° | 179.9° |
| FAG | CAX | CAN | H18 | 0.9° | 0.0° |
| FAG | CAX | CAO | H19 | 0.6° | 0.0° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H4 | CAB | H5 | H6 | 120.0° | 120.0° |
| H7 | CAC | H8 | H9 | 120.0° | 120.0° |
| H14 | CAJ | CAL | H16 | 1.2° | 0.4° |
| H14 | CAJ | CAM | H17 | 0.6° | 0.1° |
| H15 | CAK | NAS | H23 | 0.2° | 0.1° |
| H18 | CAN | CAP | H20 | 0.6° | 0.4° |
| H19 | CAO | CAQ | H21 | 1.4° | 0.6° |
