0JL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAQ | CAP | sing | 1.53Å | 1.54Å | |
| CAP | NAR | sing | 1.46Å | 1.48Å | |
| CAP | CAO | sing | 1.51Å | 1.53Å | |
| NAU | NAR | sing | 1.29Å | 1.24Å | Aromatic |
| NAU | NAV | doub | 1.29Å | 1.24Å | Aromatic |
| NAR | CAS | sing | 1.37Å | 1.33Å | Aromatic |
| CAO | CAN | doub | 1.39Å | 1.40Å | Aromatic |
| CAO | CAI | sing | 1.36Å | 1.39Å | Aromatic |
| CAN | CAM | sing | 1.36Å | 1.39Å | Aromatic |
| CAI | CAH | doub | 1.40Å | 1.39Å | Aromatic |
| NAV | CAW | sing | 1.34Å | 1.34Å | Aromatic |
| CAS | CAT | sing | 1.41Å | 1.40Å | |
| CAS | CAW | doub | 1.40Å | 1.38Å | Aromatic |
| OBG | CAT | doub | 1.22Å | 1.23Å | |
| CAM | CAL | doub | 1.41Å | 1.39Å | Aromatic |
| CAT | NAZ | sing | 1.35Å | 1.41Å | |
| CAW | CAX | sing | 1.46Å | 1.40Å | |
| CAH | CAL | sing | 1.42Å | 1.39Å | Aromatic |
| CAH | CAG | sing | 1.41Å | 1.39Å | Aromatic |
| CAL | NAK | sing | 1.34Å | 1.34Å | Aromatic |
| CAG | CAF | doub | 1.37Å | 1.39Å | Aromatic |
| CAX | CAY | doub | 1.35Å | 1.40Å | |
| NAZ | CAY | sing | 1.37Å | 1.41Å | |
| NAZ | CBA | sing | 1.40Å | 1.41Å | |
| S | CBA | sing | 1.72Å | 1.69Å | Aromatic |
| S | NBD | sing | 1.70Å | 1.64Å | Aromatic |
| NAK | CAJ | doub | 1.31Å | 1.33Å | Aromatic |
| CBA | CBB | doub | 1.36Å | 1.34Å | Aromatic |
| CAF | CAJ | sing | 1.40Å | 1.39Å | Aromatic |
| CAF | OAE | sing | 1.36Å | 1.36Å | |
| NBD | CBE | doub | 1.30Å | 1.34Å | Aromatic |
| OAE | CAD | sing | 1.43Å | 1.45Å | |
| CBB | CBE | sing | 1.38Å | 1.35Å | Aromatic |
| CBE | CBF | sing | 1.51Å | 1.53Å | |
| CAD | CAC | sing | 1.53Å | 1.52Å | |
| CAA | OAB | sing | 1.43Å | 1.44Å | |
| CAC | OAB | sing | 1.43Å | 1.43Å | |
| CBF | H1 | sing | 1.09Å | 1.10Å | |
| CBF | H2 | sing | 1.09Å | 1.10Å | |
| CBF | H3 | sing | 1.09Å | 1.10Å | |
| CBB | H4 | sing | 1.08Å | 1.08Å | |
| CAY | H6 | sing | 1.08Å | 1.08Å | |
| CAX | H7 | sing | 1.08Å | 1.08Å | |
| CAP | H8 | sing | 1.09Å | 1.10Å | |
| CAQ | H9 | sing | 1.09Å | 1.10Å | |
| CAQ | H10 | sing | 1.09Å | 1.10Å | |
| CAQ | H11 | sing | 1.09Å | 1.10Å | |
| CAI | H12 | sing | 1.08Å | 1.08Å | |
| CAG | H13 | sing | 1.08Å | 1.08Å | |
| CAN | H14 | sing | 1.08Å | 1.08Å | |
| CAM | H15 | sing | 1.08Å | 1.08Å | |
| CAJ | H16 | sing | 1.08Å | 1.08Å | |
| CAD | H17 | sing | 1.09Å | 1.10Å | |
| CAD | H18 | sing | 1.09Å | 1.10Å | |
| CAC | H19 | sing | 1.09Å | 1.10Å | |
| CAC | H20 | sing | 1.09Å | 1.10Å | |
| CAA | H21 | sing | 1.09Å | 1.10Å | |
| CAA | H22 | sing | 1.09Å | 1.10Å | |
| CAA | H23 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAQ | CAP | NAR | 112.0° | 109.5° |
| CAQ | CAP | CAO | 112.0° | 109.5° |
| CAQ | CAP | H8 | 108.2° | 109.4° |
| CAP | CAQ | H9 | 109.5° | 109.4° |
| CAP | CAQ | H10 | 109.5° | 109.5° |
| CAP | CAQ | H11 | 109.5° | 109.5° |
| NAR | CAP | CAO | 107.6° | 109.5° |
| CAP | NAR | NAU | 125.4° | 126.0° |
| CAP | NAR | CAS | 124.0° | 126.0° |
| NAR | CAP | H8 | 108.8° | 109.5° |
| CAP | CAO | CAN | 121.5° | 119.6° |
| CAP | CAO | CAI | 118.5° | 119.6° |
| CAO | CAP | H8 | 108.1° | 109.5° |
| NAR | NAU | NAV | 111.2° | 111.5° |
| NAU | NAR | CAS | 110.6° | 108.1° |
| NAU | NAV | CAW | 109.4° | 109.2° |
| NAR | CAS | CAT | 135.5° | 135.6° |
| NAR | CAS | CAW | 103.8° | 105.3° |
| CAN | CAO | CAI | 120.0° | 120.9° |
| CAO | CAN | CAM | 120.2° | 121.1° |
| CAO | CAN | H14 | 119.9° | 119.4° |
| CAO | CAI | CAH | 119.7° | 119.6° |
| CAO | CAI | H12 | 120.2° | 120.2° |
| CAN | CAM | CAL | 119.7° | 119.8° |
| CAM | CAN | H14 | 119.9° | 119.5° |
| CAN | CAM | H15 | 120.2° | 120.1° |
| CAI | CAH | CAL | 120.6° | 119.6° |
| CAI | CAH | CAG | 119.7° | 121.4° |
| CAH | CAI | H12 | 120.2° | 120.2° |
| NAV | CAW | CAS | 105.1° | 105.9° |
| NAV | CAW | CAX | 134.3° | 135.5° |
| CAT | CAS | CAW | 120.7° | 119.1° |
| CAS | CAT | OBG | 120.2° | 119.9° |
| CAS | CAT | NAZ | 119.6° | 120.1° |
| CAS | CAW | CAX | 120.6° | 118.5° |
| OBG | CAT | NAZ | 120.2° | 119.9° |
| CAM | CAL | CAH | 119.9° | 119.1° |
| CAM | CAL | NAK | 120.1° | 121.0° |
| CAL | CAM | H15 | 120.2° | 120.1° |
| CAT | NAZ | CAY | 118.8° | 122.1° |
| CAT | NAZ | CBA | 120.5° | 118.9° |
| CAW | CAX | CAY | 119.5° | 118.9° |
| CAW | CAX | H7 | 120.2° | 120.6° |
| CAL | CAH | CAG | 119.7° | 119.1° |
| CAH | CAL | NAK | 120.1° | 119.9° |
| CAH | CAG | CAF | 118.6° | 118.2° |
| CAH | CAG | H13 | 120.7° | 120.9° |
| CAL | NAK | CAJ | 121.4° | 121.4° |
| CAG | CAF | CAJ | 119.2° | 119.8° |
| CAG | CAF | OAE | 119.4° | 120.1° |
| CAF | CAG | H13 | 120.7° | 120.9° |
| CAX | CAY | NAZ | 120.7° | 121.3° |
| CAX | CAY | H6 | 119.7° | 119.4° |
| CAY | CAX | H7 | 120.3° | 120.5° |
| CAY | NAZ | CBA | 120.6° | 119.0° |
| NAZ | CAY | H6 | 119.6° | 119.3° |
| NAZ | CBA | S | 126.6° | 127.3° |
| NAZ | CBA | CBB | 126.0° | 127.3° |
| CBA | S | NBD | 96.3° | 95.7° |
| S | CBA | CBB | 107.3° | 105.5° |
| S | NBD | CBE | 106.5° | 107.2° |
| NAK | CAJ | CAF | 121.0° | 121.7° |
| NAK | CAJ | H16 | 119.5° | 119.2° |
| CBA | CBB | CBE | 113.1° | 114.6° |
| CBA | CBB | H4 | 123.5° | 122.7° |
| CAJ | CAF | OAE | 121.4° | 120.1° |
| CAF | CAJ | H16 | 119.5° | 119.1° |
| CAF | OAE | CAD | 111.0° | 117.0° |
| NBD | CBE | CBB | 116.8° | 117.0° |
| NBD | CBE | CBF | 121.6° | 121.5° |
| OAE | CAD | CAC | 109.2° | 109.5° |
| OAE | CAD | H17 | 109.5° | 109.5° |
| OAE | CAD | H18 | 109.6° | 109.5° |
| CBB | CBE | CBF | 121.6° | 121.5° |
| CBE | CBB | H4 | 123.5° | 122.7° |
| CBE | CBF | H1 | 109.5° | 109.5° |
| CBE | CBF | H2 | 109.5° | 109.5° |
| CBE | CBF | H3 | 109.5° | 109.4° |
| CAD | CAC | OAB | 108.7° | 109.4° |
| CAC | CAD | H17 | 109.6° | 109.5° |
| CAC | CAD | H18 | 109.5° | 109.5° |
| CAD | CAC | H19 | 109.7° | 109.5° |
| CAD | CAC | H20 | 109.7° | 109.5° |
| CAA | OAB | CAC | 109.8° | 114.0° |
| OAB | CAA | H21 | 109.5° | 109.4° |
| OAB | CAA | H22 | 109.5° | 109.4° |
| OAB | CAA | H23 | 109.5° | 109.5° |
| OAB | CAC | H19 | 109.7° | 109.5° |
| OAB | CAC | H20 | 109.7° | 109.5° |
| H1 | CBF | H2 | 109.4° | 109.5° |
| H1 | CBF | H3 | 109.5° | 109.4° |
| H2 | CBF | H3 | 109.5° | 109.5° |
| H9 | CAQ | H10 | 109.5° | 109.4° |
| H9 | CAQ | H11 | 109.5° | 109.5° |
| H10 | CAQ | H11 | 109.4° | 109.5° |
| H17 | CAD | H18 | 109.4° | 109.5° |
| H19 | CAC | H20 | 109.4° | 109.5° |
| H21 | CAA | H22 | 109.4° | 109.5° |
| H21 | CAA | H23 | 109.5° | 109.5° |
| H22 | CAA | H23 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAQ | CAP | NAR | CAO | 123.5° | 120.0° |
| CAQ | CAP | NAR | H8 | 119.5° | 120.0° |
| CAQ | CAP | CAO | H8 | 119.1° | 119.9° |
| CAQ | CAP | NAR | NAU | 29.2° | 60.0° |
| CAQ | CAP | NAR | CAS | 151.7° | 120.0° |
| CAQ | CAP | CAO | CAN | 53.1° | 60.0° |
| CAQ | CAP | CAO | CAI | 128.3° | 119.7° |
| CAP | CAQ | H9 | H10 | 120.0° | 120.0° |
| CAP | CAQ | H9 | H11 | 120.0° | 120.0° |
| CAP | CAQ | H10 | H11 | 120.0° | 120.0° |
| NAR | CAP | CAO | H8 | 117.4° | 120.0° |
| CAP | NAR | NAU | CAS | 179.2° | 180.0° |
| CAP | NAR | NAU | NAV | 179.9° | 180.0° |
| NAR | CAP | CAO | CAN | 70.4° | 60.1° |
| NAR | CAP | CAO | CAI | 108.2° | 120.3° |
| CAP | NAR | CAS | CAT | 0.9° | 0.0° |
| CAP | NAR | CAS | CAW | 179.6° | 180.0° |
| NAR | CAP | CAQ | H9 | 180.0° | 60.0° |
| NAR | CAP | CAQ | H10 | 60.0° | 180.0° |
| NAR | CAP | CAQ | H11 | 60.0° | 60.0° |
| CAO | CAP | NAR | NAU | 94.3° | 60.0° |
| CAO | CAP | NAR | CAS | 84.8° | 120.0° |
| CAP | CAO | CAN | CAI | 178.6° | 179.6° |
| CAP | CAO | CAN | CAM | 179.4° | 180.0° |
| CAP | CAO | CAI | CAH | 179.2° | 180.0° |
| CAO | CAP | CAQ | H9 | 59.0° | 60.0° |
| CAO | CAP | CAQ | H10 | 179.0° | 60.0° |
| CAO | CAP | CAQ | H11 | 61.1° | 180.0° |
| CAP | CAO | CAI | H12 | 0.8° | 0.1° |
| CAP | CAO | CAN | H14 | 0.6° | 0.1° |
| NAR | NAU | NAV | CAW | 0.6° | 0.0° |
| NAU | NAR | CAS | CAT | 179.9° | 180.0° |
| NAU | NAR | CAS | CAW | 0.4° | 0.0° |
| NAU | NAR | CAP | H8 | 148.7° | 180.0° |
| NAV | NAU | NAR | CAS | 0.6° | 0.0° |
| NAU | NAV | CAW | CAS | 0.4° | 0.0° |
| NAU | NAV | CAW | CAX | 180.0° | 179.8° |
| NAR | CAS | CAW | NAV | 0.0° | 0.0° |
| NAR | CAS | CAT | CAW | 179.5° | 180.0° |
| NAR | CAS | CAT | OBG | 0.7° | 0.0° |
| NAR | CAS | CAT | NAZ | 180.0° | 180.0° |
| NAR | CAS | CAW | CAX | 179.7° | 179.8° |
| CAS | NAR | CAP | H8 | 32.2° | 0.0° |
| CAO | CAN | CAM | H14 | 180.0° | 179.9° |
| CAN | CAO | CAI | CAH | 0.5° | 0.4° |
| CAO | CAN | CAM | CAL | 0.6° | 0.0° |
| CAN | CAO | CAP | H8 | 172.2° | 179.9° |
| CAN | CAO | CAI | H12 | 179.5° | 179.7° |
| CAO | CAN | CAM | H15 | 179.5° | 179.9° |
| CAI | CAO | CAN | CAM | 0.8° | 0.3° |
| CAO | CAI | CAH | H12 | 180.0° | 179.9° |
| CAO | CAI | CAH | CAL | 0.1° | 0.1° |
| CAO | CAI | CAH | CAG | 179.7° | 180.0° |
| CAI | CAO | CAP | H8 | 9.2° | 0.3° |
| CAI | CAO | CAN | H14 | 179.2° | 179.7° |
| CAN | CAM | CAL | H15 | 180.0° | 179.9° |
| CAN | CAM | CAL | CAH | 0.2° | 0.3° |
| CAN | CAM | CAL | NAK | 179.9° | 179.9° |
| CAI | CAH | CAL | CAM | 0.0° | 0.3° |
| CAI | CAH | CAL | CAG | 179.9° | 179.9° |
| CAI | CAH | CAL | NAK | 179.9° | 180.0° |
| CAI | CAH | CAG | CAF | 179.7° | 180.0° |
| CAI | CAH | CAG | H13 | 0.3° | 0.1° |
| NAV | CAW | CAS | CAT | 179.6° | 180.0° |
| NAV | CAW | CAS | CAX | 179.6° | 179.8° |
| NAV | CAW | CAX | CAY | 179.7° | 179.8° |
| NAV | CAW | CAX | H7 | 0.3° | 0.3° |
| CAS | CAT | OBG | NAZ | 179.4° | 180.0° |
| CAT | CAS | CAW | CAX | 0.0° | 0.2° |
| CAS | CAT | NAZ | CAY | 0.7° | 0.0° |
| CAS | CAT | NAZ | CBA | 179.3° | 179.7° |
| CAW | CAS | CAT | OBG | 179.9° | 180.0° |
| CAW | CAS | CAT | NAZ | 0.5° | 0.0° |
| CAS | CAW | CAX | CAY | 0.2° | 0.4° |
| CAS | CAW | CAX | H7 | 179.8° | 180.0° |
| OBG | CAT | NAZ | CAY | 179.9° | 180.0° |
| OBG | CAT | NAZ | CBA | 1.3° | 0.2° |
| CAM | CAL | CAH | NAK | 180.0° | 179.8° |
| CAM | CAL | CAH | CAG | 179.9° | 179.7° |
| CAM | CAL | NAK | CAJ | 180.0° | 179.7° |
| CAL | CAM | CAN | H14 | 179.4° | 179.9° |
| CAT | NAZ | CAY | CAX | 0.5° | 0.2° |
| CAT | NAZ | CAY | CBA | 178.6° | 179.8° |
| CAT | NAZ | CBA | S | 3.5° | 0.2° |
| CAT | NAZ | CBA | CBB | 174.3° | 179.8° |
| CAT | NAZ | CAY | H6 | 179.5° | 179.7° |
| CAW | CAX | CAY | H7 | 180.0° | 179.6° |
| CAW | CAX | CAY | NAZ | 0.1° | 0.4° |
| CAW | CAX | CAY | H6 | 179.9° | 179.6° |
| CAL | CAH | CAG | CAF | 0.4° | 0.1° |
| CAH | CAL | NAK | CAJ | 0.0° | 0.1° |
| CAL | CAH | CAI | H12 | 179.9° | 180.0° |
| CAL | CAH | CAG | H13 | 179.6° | 180.0° |
| CAH | CAL | CAM | H15 | 179.9° | 179.8° |
| CAG | CAH | CAL | NAK | 0.0° | 0.1° |
| CAH | CAG | CAF | H13 | 180.0° | 179.9° |
| CAH | CAG | CAF | CAJ | 0.8° | 0.0° |
| CAH | CAG | CAF | OAE | 180.0° | 180.0° |
| CAG | CAH | CAI | H12 | 0.2° | 0.1° |
| CAL | NAK | CAJ | CAF | 0.3° | 0.0° |
| NAK | CAL | CAM | H15 | 0.1° | 0.0° |
| CAL | NAK | CAJ | H16 | 179.7° | 180.0° |
| CAG | CAF | CAJ | NAK | 0.7° | 0.0° |
| CAG | CAF | CAJ | OAE | 179.2° | 180.0° |
| CAG | CAF | OAE | CAD | 106.8° | 180.0° |
| CAG | CAF | CAJ | H16 | 179.3° | 180.0° |
| CAX | CAY | NAZ | H6 | 180.0° | 180.0° |
| CAX | CAY | NAZ | CBA | 179.1° | 180.0° |
| CAY | NAZ | CBA | S | 177.9° | 180.0° |
| CAY | NAZ | CBA | CBB | 4.3° | 0.0° |
| NAZ | CAY | CAX | H7 | 179.9° | 180.0° |
| NAZ | CBA | S | CBB | 178.1° | 180.0° |
| NAZ | CBA | S | NBD | 178.9° | 180.0° |
| NAZ | CBA | CBB | CBE | 178.8° | 179.9° |
| NAZ | CBA | CBB | H4 | 1.2° | 0.1° |
| CBA | NAZ | CAY | H6 | 0.9° | 0.0° |
| CBA | S | NBD | CBE | 0.6° | 0.1° |
| S | CBA | CBB | CBE | 0.7° | 0.1° |
| S | CBA | CBB | H4 | 179.3° | 179.9° |
| NBD | S | CBA | CBB | 0.8° | 0.0° |
| S | NBD | CBE | CBB | 0.3° | 0.2° |
| S | NBD | CBE | CBF | 179.8° | 180.0° |
| NAK | CAJ | CAF | H16 | 180.0° | 180.0° |
| NAK | CAJ | CAF | OAE | 180.0° | 180.0° |
| CBA | CBB | CBE | NBD | 0.3° | 0.3° |
| CBA | CBB | CBE | H4 | 180.0° | 180.0° |
| CBA | CBB | CBE | CBF | 179.6° | 180.0° |
| CAJ | CAF | OAE | CAD | 74.0° | 0.1° |
| CAJ | CAF | CAG | H13 | 179.2° | 179.9° |
| CAF | OAE | CAD | CAC | 144.7° | 180.0° |
| OAE | CAF | CAG | H13 | 0.0° | 0.0° |
| OAE | CAF | CAJ | H16 | 0.1° | 0.0° |
| CAF | OAE | CAD | H17 | 24.7° | 60.0° |
| CAF | OAE | CAD | H18 | 95.4° | 60.0° |
| NBD | CBE | CBB | CBF | 179.8° | 179.8° |
| NBD | CBE | CBF | H1 | 0.0° | 90.3° |
| NBD | CBE | CBF | H2 | 120.0° | 29.7° |
| NBD | CBE | CBF | H3 | 120.0° | 149.8° |
| NBD | CBE | CBB | H4 | 179.7° | 179.8° |
| OAE | CAD | CAC | H17 | 120.0° | 120.0° |
| OAE | CAD | CAC | H18 | 120.0° | 120.0° |
| OAE | CAD | CAC | OAB | 92.9° | 65.0° |
| OAE | CAD | H17 | H18 | 120.1° | 120.0° |
| OAE | CAD | CAC | H19 | 27.0° | 175.0° |
| OAE | CAD | CAC | H20 | 147.2° | 55.0° |
| CBB | CBE | CBF | H1 | 179.8° | 90.0° |
| CBB | CBE | CBF | H2 | 59.9° | 150.0° |
| CBB | CBE | CBF | H3 | 60.1° | 30.0° |
| CBE | CBF | H1 | H2 | 120.0° | 120.0° |
| CBE | CBF | H1 | H3 | 120.0° | 119.9° |
| CBE | CBF | H2 | H3 | 120.0° | 120.0° |
| CBF | CBE | CBB | H4 | 0.4° | 0.0° |
| CAD | CAC | OAB | CAA | 145.2° | 180.0° |
| CAD | CAC | OAB | H19 | 119.9° | 120.0° |
| CAD | CAC | OAB | H20 | 119.9° | 120.0° |
| CAC | CAD | H17 | H18 | 120.1° | 120.0° |
| CAD | CAC | H19 | H20 | 120.4° | 120.0° |
| CAA | OAB | CAC | H19 | 25.3° | 60.0° |
| CAA | OAB | CAC | H20 | 94.9° | 60.0° |
| OAB | CAA | H21 | H22 | 120.0° | 119.9° |
| OAB | CAA | H21 | H23 | 120.0° | 120.0° |
| OAB | CAA | H22 | H23 | 120.0° | 120.0° |
| OAB | CAC | CAD | H17 | 147.2° | 55.0° |
| OAB | CAC | CAD | H18 | 27.1° | 175.0° |
| OAB | CAC | H19 | H20 | 120.3° | 120.0° |
| CAC | OAB | CAA | H21 | 180.0° | 60.0° |
| CAC | OAB | CAA | H22 | 60.0° | 60.0° |
| CAC | OAB | CAA | H23 | 60.0° | 180.0° |
| H1 | CBF | H2 | H3 | 120.0° | 120.0° |
| H6 | CAY | CAX | H7 | 0.1° | 0.0° |
| H8 | CAP | CAQ | H9 | 60.1° | 179.9° |
| H8 | CAP | CAQ | H10 | 59.9° | 60.0° |
| H8 | CAP | CAQ | H11 | 179.9° | 60.0° |
| H9 | CAQ | H10 | H11 | 120.0° | 120.1° |
| H14 | CAN | CAM | H15 | 0.6° | 0.0° |
| H17 | CAD | CAC | H19 | 92.9° | 65.0° |
| H17 | CAD | CAC | H20 | 27.3° | 175.0° |
| H18 | CAD | CAC | H19 | 147.0° | 55.0° |
| H18 | CAD | CAC | H20 | 92.8° | 65.0° |
| H21 | CAA | H22 | H23 | 120.0° | 120.1° |
