0J3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAC | NBC | sing | 1.22Å | 1.30Å | |
| OAB | NBC | doub | 1.22Å | 1.32Å | |
| NBC | CAW | sing | 1.48Å | 1.43Å | |
| CAW | CAI | doub | 1.38Å | 1.41Å | Aromatic |
| CAW | CAK | sing | 1.38Å | 1.39Å | Aromatic |
| CAI | CAG | sing | 1.38Å | 1.42Å | Aromatic |
| FAE | CBF | sing | 1.40Å | 1.35Å | |
| CAK | CAV | doub | 1.38Å | 1.42Å | Aromatic |
| CAG | CAH | doub | 1.38Å | 1.40Å | Aromatic |
| FAF | CBF | sing | 1.40Å | 1.32Å | |
| CBF | FAD | sing | 1.40Å | 1.31Å | |
| CBF | CAY | sing | 1.51Å | 1.53Å | |
| CAV | CAH | sing | 1.38Å | 1.40Å | Aromatic |
| CAV | CAS | sing | 1.51Å | 1.53Å | |
| CAY | CAL | doub | 1.39Å | 1.45Å | Aromatic |
| CAY | CAN | sing | 1.36Å | 1.39Å | Aromatic |
| CAL | CAZ | sing | 1.38Å | 1.37Å | Aromatic |
| CAS | NAU | sing | 1.46Å | 1.45Å | |
| CAN | CBA | doub | 1.41Å | 1.41Å | Aromatic |
| CAZ | NAU | sing | 1.39Å | 1.45Å | |
| CAZ | CBB | doub | 1.41Å | 1.45Å | Aromatic |
| CBA | CBB | sing | 1.42Å | 1.40Å | Aromatic |
| CBA | NAT | sing | 1.34Å | 1.35Å | Aromatic |
| CBB | CAM | sing | 1.41Å | 1.42Å | Aromatic |
| NAT | CAJ | doub | 1.31Å | 1.32Å | Aromatic |
| CAM | CAX | doub | 1.38Å | 1.38Å | Aromatic |
| CAJ | CAX | sing | 1.40Å | 1.43Å | Aromatic |
| CAX | NBE | sing | 1.40Å | 1.48Å | |
| CAQ | NBE | sing | 1.47Å | 1.37Å | |
| CAQ | CAO | sing | 1.53Å | 1.50Å | |
| NBE | CAR | sing | 1.47Å | 1.38Å | |
| CAO | NBD | sing | 1.47Å | 1.49Å | |
| CAR | CAP | sing | 1.53Å | 1.49Å | |
| NBD | CAP | sing | 1.47Å | 1.48Å | |
| NBD | CAA | sing | 1.47Å | 1.42Å | |
| CAQ | H1 | sing | 1.09Å | 1.10Å | |
| CAQ | H2 | sing | 1.09Å | 1.10Å | |
| CAO | H3 | sing | 1.09Å | 1.10Å | |
| CAO | H4 | 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 | |
| CAP | H9 | sing | 1.09Å | 1.10Å | |
| CAP | H10 | sing | 1.09Å | 1.10Å | |
| CAR | H11 | sing | 1.09Å | 1.10Å | |
| CAR | H12 | sing | 1.09Å | 1.10Å | |
| CAM | H13 | sing | 1.08Å | 1.08Å | |
| CAJ | H14 | sing | 1.08Å | 1.08Å | |
| CAN | H15 | sing | 1.08Å | 1.08Å | |
| CAL | H16 | sing | 1.08Å | 1.08Å | |
| NAU | H17 | sing | 0.97Å | 1.00Å | |
| CAS | H18 | sing | 1.09Å | 1.10Å | |
| CAS | H19 | sing | 1.09Å | 1.10Å | |
| CAK | H20 | sing | 1.08Å | 1.08Å | |
| CAH | H21 | sing | 1.08Å | 1.08Å | |
| CAG | H22 | sing | 1.08Å | 1.08Å | |
| CAI | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAC | NBC | OAB | 120.4° | 120.0° |
| OAC | NBC | CAW | 117.8° | 120.0° |
| OAB | NBC | CAW | 121.8° | 119.9° |
| NBC | CAW | CAI | 118.9° | 120.0° |
| NBC | CAW | CAK | 120.3° | 120.1° |
| CAI | CAW | CAK | 120.8° | 120.0° |
| CAW | CAI | CAG | 120.1° | 120.0° |
| CAW | CAI | H23 | 119.9° | 120.0° |
| CAW | CAK | CAV | 119.1° | 120.0° |
| CAW | CAK | H20 | 120.5° | 120.0° |
| CAI | CAG | CAH | 119.1° | 120.0° |
| CAI | CAG | H22 | 120.4° | 119.9° |
| CAG | CAI | H23 | 119.9° | 120.0° |
| FAE | CBF | FAF | 107.3° | 109.4° |
| FAE | CBF | FAD | 109.1° | 109.5° |
| FAE | CBF | CAY | 106.4° | 109.5° |
| CAK | CAV | CAH | 120.7° | 120.0° |
| CAK | CAV | CAS | 119.7° | 120.0° |
| CAV | CAK | H20 | 120.4° | 120.0° |
| CAG | CAH | CAV | 120.2° | 120.0° |
| CAG | CAH | H21 | 119.9° | 120.0° |
| CAH | CAG | H22 | 120.4° | 120.1° |
| FAF | CBF | FAD | 110.6° | 109.5° |
| FAF | CBF | CAY | 110.9° | 109.4° |
| FAD | CBF | CAY | 112.3° | 109.5° |
| CBF | CAY | CAL | 120.6° | 119.5° |
| CBF | CAY | CAN | 119.7° | 119.4° |
| CAH | CAV | CAS | 119.6° | 120.0° |
| CAV | CAH | H21 | 119.9° | 120.0° |
| CAV | CAS | NAU | 112.8° | 109.5° |
| CAV | CAS | H18 | 108.6° | 109.4° |
| CAV | CAS | H19 | 108.6° | 109.5° |
| CAL | CAY | CAN | 119.7° | 121.1° |
| CAY | CAL | CAZ | 120.2° | 120.7° |
| CAY | CAL | H16 | 119.9° | 119.6° |
| CAY | CAN | CBA | 120.3° | 120.1° |
| CAY | CAN | H15 | 119.9° | 120.0° |
| CAL | CAZ | NAU | 119.9° | 120.3° |
| CAL | CAZ | CBB | 120.2° | 119.3° |
| CAZ | CAL | H16 | 119.9° | 119.7° |
| CAS | NAU | CAZ | 120.2° | 120.0° |
| CAS | NAU | H17 | 106.7° | 120.0° |
| NAU | CAS | H18 | 108.6° | 109.5° |
| NAU | CAS | H19 | 108.6° | 109.5° |
| CAN | CBA | CBB | 120.5° | 119.2° |
| CAN | CBA | NAT | 118.5° | 120.8° |
| CBA | CAN | H15 | 119.8° | 119.9° |
| NAU | CAZ | CBB | 119.9° | 120.4° |
| CAZ | NAU | H17 | 106.7° | 120.0° |
| CAZ | CBB | CBA | 119.1° | 119.6° |
| CAZ | CBB | CAM | 122.2° | 121.2° |
| CBB | CBA | NAT | 121.0° | 120.0° |
| CBA | CBB | CAM | 118.7° | 119.2° |
| CBA | NAT | CAJ | 121.8° | 121.6° |
| CBB | CAM | CAX | 118.7° | 118.0° |
| CBB | CAM | H13 | 120.7° | 121.0° |
| NAT | CAJ | CAX | 120.6° | 121.6° |
| NAT | CAJ | H14 | 119.7° | 119.2° |
| CAM | CAX | CAJ | 119.2° | 119.6° |
| CAM | CAX | NBE | 123.2° | 120.2° |
| CAX | CAM | H13 | 120.6° | 121.0° |
| CAJ | CAX | NBE | 117.6° | 120.2° |
| CAX | CAJ | H14 | 119.7° | 119.2° |
| CAX | NBE | CAQ | 108.1° | 111.0° |
| CAX | NBE | CAR | 116.0° | 110.9° |
| NBE | CAQ | CAO | 111.5° | 109.3° |
| CAQ | NBE | CAR | 121.7° | 110.9° |
| NBE | CAQ | H1 | 108.9° | 109.5° |
| NBE | CAQ | H2 | 109.0° | 109.5° |
| CAQ | CAO | NBD | 112.7° | 109.4° |
| CAO | CAQ | H1 | 109.0° | 109.5° |
| CAO | CAQ | H2 | 109.0° | 109.5° |
| CAQ | CAO | H3 | 108.7° | 109.5° |
| CAQ | CAO | H4 | 108.7° | 109.5° |
| NBE | CAR | CAP | 111.1° | 109.3° |
| NBE | CAR | H11 | 109.0° | 109.5° |
| NBE | CAR | H12 | 109.0° | 109.5° |
| CAO | NBD | CAP | 113.0° | 110.8° |
| CAO | NBD | CAA | 122.1° | 111.0° |
| NBD | CAO | H3 | 108.7° | 109.5° |
| NBD | CAO | H4 | 108.7° | 109.5° |
| CAR | CAP | NBD | 113.5° | 109.4° |
| CAR | CAP | H9 | 108.5° | 109.5° |
| CAR | CAP | H10 | 108.4° | 109.5° |
| CAP | CAR | H11 | 109.1° | 109.5° |
| CAP | CAR | H12 | 109.1° | 109.5° |
| CAP | NBD | CAA | 121.1° | 111.0° |
| NBD | CAP | H9 | 108.4° | 109.4° |
| NBD | CAP | H10 | 108.5° | 109.5° |
| NBD | CAA | H6 | 109.5° | 109.5° |
| NBD | CAA | H7 | 109.4° | 109.5° |
| NBD | CAA | H8 | 109.5° | 109.4° |
| H1 | CAQ | H2 | 109.5° | 109.5° |
| H3 | CAO | H4 | 109.4° | 109.4° |
| H6 | CAA | H7 | 109.5° | 109.5° |
| H6 | CAA | H8 | 109.4° | 109.4° |
| H7 | CAA | H8 | 109.5° | 109.5° |
| H9 | CAP | H10 | 109.5° | 109.5° |
| H11 | CAR | H12 | 109.5° | 109.5° |
| H18 | CAS | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAC | NBC | OAB | CAW | 179.7° | 180.0° |
| OAC | NBC | CAW | CAI | 12.8° | 0.0° |
| OAC | NBC | CAW | CAK | 167.4° | 179.3° |
| OAB | NBC | CAW | CAI | 167.5° | 180.0° |
| OAB | NBC | CAW | CAK | 12.3° | 0.7° |
| NBC | CAW | CAI | CAK | 179.8° | 179.3° |
| NBC | CAW | CAI | CAG | 179.8° | 180.0° |
| NBC | CAW | CAK | CAV | 179.3° | 179.8° |
| NBC | CAW | CAK | H20 | 0.7° | 0.3° |
| NBC | CAW | CAI | H23 | 0.2° | 0.5° |
| CAW | CAI | CAG | H23 | 180.0° | 179.5° |
| CAI | CAW | CAK | CAV | 0.4° | 0.5° |
| CAW | CAI | CAG | CAH | 0.3° | 0.5° |
| CAI | CAW | CAK | H20 | 179.6° | 179.6° |
| CAW | CAI | CAG | H22 | 179.8° | 179.5° |
| CAK | CAW | CAI | CAG | 0.1° | 0.7° |
| CAW | CAK | CAV | H20 | 180.0° | 179.9° |
| CAW | CAK | CAV | CAH | 0.7° | 0.1° |
| CAW | CAK | CAV | CAS | 179.5° | 179.7° |
| CAK | CAW | CAI | H23 | 179.9° | 179.8° |
| CAI | CAG | CAH | H22 | 180.0° | 180.0° |
| CAI | CAG | CAH | CAV | 0.0° | 0.0° |
| CAI | CAG | CAH | H21 | 180.0° | 180.0° |
| FAE | CBF | FAF | FAD | 118.9° | 120.0° |
| FAE | CBF | FAF | CAY | 115.8° | 120.0° |
| FAE | CBF | FAD | CAY | 117.8° | 120.1° |
| FAE | CBF | CAY | CAL | 65.6° | 149.9° |
| FAE | CBF | CAY | CAN | 113.1° | 30.0° |
| CAK | CAV | CAH | CAG | 0.5° | 0.2° |
| CAK | CAV | CAH | CAS | 178.8° | 179.8° |
| CAK | CAV | CAS | NAU | 108.8° | 89.8° |
| CAK | CAV | CAS | H18 | 130.7° | 150.2° |
| CAK | CAV | CAS | H19 | 11.6° | 30.3° |
| CAK | CAV | CAH | H21 | 179.5° | 179.8° |
| CAG | CAH | CAV | H21 | 180.0° | 179.9° |
| CAG | CAH | CAV | CAS | 179.3° | 180.0° |
| CAH | CAG | CAI | H23 | 179.7° | 180.0° |
| FAF | CBF | FAD | CAY | 124.5° | 119.9° |
| FAF | CBF | CAY | CAL | 178.0° | 30.0° |
| FAF | CBF | CAY | CAN | 3.2° | 150.0° |
| FAD | CBF | CAY | CAL | 53.7° | 90.0° |
| FAD | CBF | CAY | CAN | 127.5° | 90.0° |
| CBF | CAY | CAL | CAN | 178.8° | 180.0° |
| CBF | CAY | CAL | CAZ | 178.5° | 180.0° |
| CBF | CAY | CAN | CBA | 178.7° | 180.0° |
| CBF | CAY | CAN | H15 | 1.3° | 0.0° |
| CBF | CAY | CAL | H16 | 1.5° | 0.0° |
| CAH | CAV | CAS | NAU | 69.9° | 90.0° |
| CAH | CAV | CAS | H18 | 50.5° | 30.0° |
| CAH | CAV | CAS | H19 | 169.6° | 149.9° |
| CAH | CAV | CAK | H20 | 179.3° | 180.0° |
| CAV | CAH | CAG | H22 | 179.9° | 180.0° |
| CAV | CAS | NAU | H18 | 120.5° | 120.0° |
| CAV | CAS | NAU | H19 | 120.5° | 120.0° |
| CAV | CAS | NAU | CAZ | 79.6° | 180.0° |
| CAV | CAS | NAU | H17 | 41.9° | 0.0° |
| CAV | CAS | H18 | H19 | 118.5° | 120.0° |
| CAS | CAV | CAK | H20 | 0.5° | 0.2° |
| CAS | CAV | CAH | H21 | 0.7° | 0.0° |
| CAY | CAL | CAZ | H16 | 180.0° | 180.0° |
| CAL | CAY | CAN | CBA | 0.1° | 0.1° |
| CAY | CAL | CAZ | NAU | 179.7° | 180.0° |
| CAY | CAL | CAZ | CBB | 0.4° | 0.0° |
| CAL | CAY | CAN | H15 | 179.9° | 180.0° |
| CAN | CAY | CAL | CAZ | 0.2° | 0.0° |
| CAY | CAN | CBA | H15 | 180.0° | 179.9° |
| CAY | CAN | CBA | CBB | 0.1° | 0.0° |
| CAY | CAN | CBA | NAT | 180.0° | 179.6° |
| CAN | CAY | CAL | H16 | 179.8° | 180.0° |
| CAL | CAZ | NAU | CAS | 6.1° | 0.0° |
| CAL | CAZ | NAU | CBB | 179.3° | 180.0° |
| CAL | CAZ | CBB | CBA | 0.4° | 0.1° |
| CAL | CAZ | CBB | CAM | 179.8° | 180.0° |
| CAL | CAZ | NAU | H17 | 127.6° | 180.0° |
| CAS | NAU | CAZ | H17 | 121.5° | 180.0° |
| CAS | NAU | CAZ | CBB | 174.6° | 180.0° |
| NAU | CAS | H18 | H19 | 118.5° | 120.0° |
| CAN | CBA | CBB | CAZ | 0.2° | 0.0° |
| CAN | CBA | CBB | NAT | 180.0° | 179.7° |
| CAN | CBA | CBB | CAM | 179.7° | 180.0° |
| CAN | CBA | NAT | CAJ | 180.0° | 179.9° |
| NAU | CAZ | CBB | CBA | 179.7° | 180.0° |
| NAU | CAZ | CBB | CAM | 0.8° | 0.0° |
| NAU | CAZ | CAL | H16 | 0.3° | 0.0° |
| CAZ | NAU | CAS | H18 | 159.9° | 60.0° |
| CAZ | NAU | CAS | H19 | 40.8° | 60.0° |
| CAZ | CBB | CBA | CAM | 179.5° | 180.0° |
| CAZ | CBB | CBA | NAT | 179.8° | 179.7° |
| CAZ | CBB | CAM | CAX | 179.9° | 179.9° |
| CAZ | CBB | CAM | H13 | 0.2° | 0.0° |
| CBB | CAZ | CAL | H16 | 179.6° | 179.9° |
| CBB | CAZ | NAU | H17 | 53.1° | 0.0° |
| CBB | CBA | NAT | CAJ | 0.0° | 0.4° |
| CBA | CBB | CAM | CAX | 0.4° | 0.0° |
| CBA | CBB | CAM | H13 | 179.6° | 180.0° |
| CBB | CBA | CAN | H15 | 179.9° | 180.0° |
| NAT | CBA | CBB | CAM | 0.3° | 0.3° |
| CBA | NAT | CAJ | CAX | 0.2° | 0.1° |
| CBA | NAT | CAJ | H14 | 179.8° | 180.0° |
| NAT | CBA | CAN | H15 | 0.1° | 0.3° |
| CBB | CAM | CAX | H13 | 180.0° | 179.9° |
| CBB | CAM | CAX | CAJ | 0.2° | 0.3° |
| CBB | CAM | CAX | NBE | 179.3° | 180.0° |
| NAT | CAJ | CAX | CAM | 0.1° | 0.3° |
| NAT | CAJ | CAX | H14 | 180.0° | 179.9° |
| NAT | CAJ | CAX | NBE | 179.1° | 179.9° |
| CAM | CAX | CAJ | NBE | 179.2° | 179.7° |
| CAM | CAX | NBE | CAQ | 24.3° | 180.0° |
| CAM | CAX | NBE | CAR | 165.1° | 56.2° |
| CAM | CAX | CAJ | H14 | 179.9° | 179.7° |
| CAJ | CAX | NBE | CAQ | 154.9° | 0.3° |
| CAJ | CAX | NBE | CAR | 14.0° | 124.1° |
| CAJ | CAX | CAM | H13 | 179.8° | 179.7° |
| CAX | NBE | CAQ | CAR | 138.1° | 123.8° |
| CAX | NBE | CAQ | CAO | 148.7° | 176.8° |
| CAX | NBE | CAR | CAP | 171.8° | 176.8° |
| CAX | NBE | CAQ | H1 | 28.4° | 56.9° |
| CAX | NBE | CAQ | H2 | 91.0° | 63.2° |
| CAX | NBE | CAR | H11 | 51.5° | 63.2° |
| CAX | NBE | CAR | H12 | 68.0° | 56.8° |
| NBE | CAX | CAM | H13 | 0.7° | 0.1° |
| NBE | CAX | CAJ | H14 | 0.9° | 0.0° |
| NBE | CAQ | CAO | H1 | 120.3° | 119.9° |
| NBE | CAQ | CAO | H2 | 120.3° | 120.0° |
| NBE | CAQ | CAO | NBD | 41.3° | 58.5° |
| CAQ | NBE | CAR | CAP | 53.1° | 59.4° |
| NBE | CAQ | H1 | H2 | 119.0° | 120.1° |
| NBE | CAQ | CAO | H3 | 79.2° | 178.4° |
| NBE | CAQ | CAO | H4 | 161.8° | 61.6° |
| CAQ | NBE | CAR | H11 | 173.4° | 60.6° |
| CAQ | NBE | CAR | H12 | 67.1° | 179.3° |
| CAO | CAQ | NBE | CAR | 10.5° | 59.4° |
| CAQ | CAO | NBD | H3 | 120.5° | 119.9° |
| CAQ | CAO | NBD | H4 | 120.5° | 120.1° |
| CAQ | CAO | NBD | CAP | 48.8° | 59.4° |
| CAQ | CAO | NBD | CAA | 109.5° | 176.8° |
| CAO | CAQ | H1 | H2 | 119.1° | 120.1° |
| CAQ | CAO | H3 | H4 | 118.5° | 120.1° |
| NBE | CAR | CAP | H11 | 120.2° | 119.9° |
| NBE | CAR | CAP | H12 | 120.2° | 120.0° |
| NBE | CAR | CAP | NBD | 41.1° | 58.4° |
| CAR | NBE | CAQ | H1 | 109.8° | 179.3° |
| CAR | NBE | CAQ | H2 | 130.8° | 60.6° |
| NBE | CAR | CAP | H9 | 79.4° | 178.3° |
| NBE | CAR | CAP | H10 | 161.8° | 61.6° |
| NBE | CAR | H11 | H12 | 119.2° | 120.1° |
| CAO | NBD | CAP | CAR | 7.2° | 59.4° |
| CAO | NBD | CAP | CAA | 158.5° | 123.8° |
| NBD | CAO | CAQ | H1 | 161.6° | 178.4° |
| NBD | CAO | CAQ | H2 | 79.0° | 61.5° |
| NBD | CAO | H3 | H4 | 118.6° | 120.0° |
| CAO | NBD | CAA | H6 | 180.0° | 59.9° |
| CAO | NBD | CAA | H7 | 60.0° | 180.0° |
| CAO | NBD | CAA | H8 | 60.0° | 60.0° |
| CAO | NBD | CAP | H9 | 127.8° | 179.3° |
| CAO | NBD | CAP | H10 | 113.4° | 60.7° |
| CAR | CAP | NBD | H9 | 120.6° | 120.0° |
| CAR | CAP | NBD | H10 | 120.6° | 120.1° |
| CAR | CAP | NBD | CAA | 151.3° | 176.8° |
| CAR | CAP | H9 | H10 | 118.1° | 120.1° |
| CAP | CAR | H11 | H12 | 119.3° | 120.1° |
| CAP | NBD | CAO | H3 | 71.7° | 179.3° |
| CAP | NBD | CAO | H4 | 169.3° | 60.7° |
| CAP | NBD | CAA | H6 | 23.4° | 63.8° |
| CAP | NBD | CAA | H7 | 143.5° | 56.2° |
| CAP | NBD | CAA | H8 | 96.5° | 176.3° |
| NBD | CAP | H9 | H10 | 118.2° | 120.0° |
| NBD | CAP | CAR | H11 | 161.4° | 61.5° |
| NBD | CAP | CAR | H12 | 79.1° | 178.4° |
| CAA | NBD | CAO | H3 | 130.0° | 56.9° |
| CAA | NBD | CAO | H4 | 11.0° | 63.1° |
| NBD | CAA | H6 | H7 | 120.0° | 120.0° |
| NBD | CAA | H6 | H8 | 120.0° | 119.9° |
| NBD | CAA | H7 | H8 | 120.0° | 120.0° |
| CAA | NBD | CAP | H9 | 30.7° | 56.9° |
| CAA | NBD | CAP | H10 | 88.1° | 63.1° |
| H1 | CAQ | CAO | H3 | 41.1° | 61.7° |
| H1 | CAQ | CAO | H4 | 77.9° | 58.3° |
| H2 | CAQ | CAO | H3 | 160.5° | 58.5° |
| H2 | CAQ | CAO | H4 | 41.5° | 178.5° |
| H6 | CAA | H7 | H8 | 120.0° | 120.0° |
| H9 | CAP | CAR | H11 | 40.8° | 58.4° |
| H9 | CAP | CAR | H12 | 160.3° | 61.7° |
| H10 | CAP | CAR | H11 | 78.0° | 178.4° |
| H10 | CAP | CAR | H12 | 41.5° | 58.4° |
| H17 | NAU | CAS | H18 | 78.6° | 120.0° |
| H17 | NAU | CAS | H19 | 162.3° | 120.0° |
| H21 | CAH | CAG | H22 | 0.1° | 0.0° |
| H22 | CAG | CAI | H23 | 0.2° | 0.0° |
