ID4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAN | CAX | sing | 1.53Å | 1.53Å | |
| CAN | CAQ | sing | 1.51Å | 1.49Å | |
| CAH | CAQ | doub | 1.35Å | 1.47Å | Aromatic |
| CAH | NAY | sing | 1.36Å | 1.37Å | Aromatic |
| CAX | CAM | sing | 1.53Å | 1.50Å | |
| CAX | CAL | sing | 1.53Å | 1.50Å | |
| CAQ | NAO | sing | 1.34Å | 1.35Å | Aromatic |
| CAM | CAK | sing | 1.53Å | 1.49Å | |
| CAK | CAI | sing | 1.53Å | 1.50Å | |
| NAY | CAV | sing | 1.40Å | 1.44Å | |
| NAY | NAP | sing | 1.29Å | 1.31Å | Aromatic |
| FAD | CAR | sing | 1.35Å | 1.33Å | |
| CAL | CAJ | sing | 1.53Å | 1.50Å | |
| NAO | NAP | doub | 1.29Å | 1.29Å | Aromatic |
| CAI | CAJ | sing | 1.53Å | 1.50Å | |
| CAV | CAR | doub | 1.39Å | 1.38Å | Aromatic |
| CAV | CAS | sing | 1.39Å | 1.37Å | Aromatic |
| CAR | CAT | sing | 1.39Å | 1.39Å | Aromatic |
| FAE | CAS | sing | 1.35Å | 1.33Å | |
| CAS | CAU | doub | 1.39Å | 1.39Å | Aromatic |
| CAT | FAF | sing | 1.35Å | 1.31Å | |
| CAT | CAW | doub | 1.38Å | 1.39Å | Aromatic |
| CAU | CAW | sing | 1.38Å | 1.40Å | Aromatic |
| CAU | FAG | sing | 1.35Å | 1.32Å | |
| CAW | SAZ | sing | 1.76Å | 1.80Å | |
| NAA | SAZ | sing | 1.66Å | 1.62Å | |
| OAC | SAZ | doub | 1.42Å | 1.43Å | |
| SAZ | OAB | doub | 1.42Å | 1.44Å | |
| 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 | |
| CAI | H5 | sing | 1.09Å | 1.10Å | |
| CAI | H6 | sing | 1.09Å | 1.10Å | |
| CAK | H7 | sing | 1.09Å | 1.10Å | |
| CAK | H8 | sing | 1.09Å | 1.10Å | |
| CAM | H9 | sing | 1.09Å | 1.10Å | |
| CAM | H10 | sing | 1.09Å | 1.10Å | |
| CAH | H11 | sing | 1.08Å | 1.08Å | |
| NAA | H12 | sing | 0.97Å | 1.00Å | |
| NAA | H13 | sing | 0.97Å | 1.00Å | |
| CAN | H14 | sing | 1.09Å | 1.10Å | |
| CAN | H15 | sing | 1.09Å | 1.10Å | |
| CAX | H16 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAX | CAN | CAQ | 109.6° | 109.5° |
| CAN | CAX | CAM | 112.3° | 109.4° |
| CAN | CAX | CAL | 112.5° | 109.5° |
| CAX | CAN | H14 | 109.4° | 109.5° |
| CAX | CAN | H15 | 109.4° | 109.5° |
| CAN | CAX | H16 | 106.8° | 109.5° |
| CAN | CAQ | CAH | 130.7° | 126.8° |
| CAN | CAQ | NAO | 123.7° | 126.7° |
| CAQ | CAN | H14 | 109.4° | 109.5° |
| CAQ | CAN | H15 | 109.4° | 109.4° |
| CAQ | CAH | NAY | 104.2° | 106.0° |
| CAH | CAQ | NAO | 105.6° | 106.5° |
| CAQ | CAH | H11 | 127.9° | 126.9° |
| CAH | NAY | CAV | 136.5° | 125.9° |
| CAH | NAY | NAP | 108.5° | 108.2° |
| NAY | CAH | H11 | 127.9° | 127.0° |
| CAM | CAX | CAL | 110.6° | 109.5° |
| CAX | CAM | CAK | 113.4° | 109.4° |
| CAX | CAM | H9 | 108.5° | 109.4° |
| CAX | CAM | H10 | 108.5° | 109.5° |
| CAM | CAX | H16 | 107.2° | 109.4° |
| CAX | CAL | CAJ | 112.7° | 109.5° |
| CAX | CAL | H1 | 108.7° | 109.5° |
| CAX | CAL | H2 | 108.7° | 109.5° |
| CAL | CAX | H16 | 107.2° | 109.5° |
| CAQ | NAO | NAP | 108.9° | 109.1° |
| CAM | CAK | CAI | 112.6° | 109.5° |
| CAM | CAK | H7 | 108.7° | 109.5° |
| CAM | CAK | H8 | 108.7° | 109.5° |
| CAK | CAM | H9 | 108.5° | 109.5° |
| CAK | CAM | H10 | 108.5° | 109.5° |
| CAK | CAI | CAJ | 111.6° | 109.4° |
| CAK | CAI | H5 | 109.0° | 109.5° |
| CAK | CAI | H6 | 108.9° | 109.5° |
| CAI | CAK | H7 | 108.7° | 109.4° |
| CAI | CAK | H8 | 108.7° | 109.5° |
| CAV | NAY | NAP | 115.0° | 125.9° |
| NAY | CAV | CAR | 122.5° | 120.1° |
| NAY | CAV | CAS | 118.7° | 120.1° |
| NAY | NAP | NAO | 112.8° | 110.2° |
| FAD | CAR | CAV | 118.5° | 120.0° |
| FAD | CAR | CAT | 119.8° | 120.0° |
| CAL | CAJ | CAI | 113.4° | 109.5° |
| CAJ | CAL | H1 | 108.7° | 109.5° |
| CAJ | CAL | H2 | 108.7° | 109.5° |
| CAL | CAJ | H3 | 108.5° | 109.5° |
| CAL | CAJ | H4 | 108.5° | 109.5° |
| CAI | CAJ | H3 | 108.5° | 109.4° |
| CAI | CAJ | H4 | 108.4° | 109.5° |
| CAJ | CAI | H5 | 108.9° | 109.4° |
| CAJ | CAI | H6 | 108.9° | 109.5° |
| CAR | CAV | CAS | 118.2° | 119.9° |
| CAV | CAR | CAT | 121.7° | 120.0° |
| CAV | CAS | FAE | 118.5° | 120.0° |
| CAV | CAS | CAU | 120.1° | 119.9° |
| CAR | CAT | FAF | 118.5° | 120.0° |
| CAR | CAT | CAW | 121.3° | 120.0° |
| FAE | CAS | CAU | 121.3° | 120.0° |
| CAS | CAU | CAW | 122.7° | 120.0° |
| CAS | CAU | FAG | 117.5° | 120.0° |
| FAF | CAT | CAW | 120.2° | 120.0° |
| CAT | CAW | CAU | 115.8° | 120.2° |
| CAT | CAW | SAZ | 123.0° | 119.9° |
| CAW | CAU | FAG | 119.8° | 120.0° |
| CAU | CAW | SAZ | 121.1° | 119.9° |
| CAW | SAZ | NAA | 108.9° | 107.2° |
| CAW | SAZ | OAC | 110.0° | 106.4° |
| CAW | SAZ | OAB | 102.4° | 106.4° |
| NAA | SAZ | OAC | 110.1° | 106.4° |
| NAA | SAZ | OAB | 114.2° | 106.4° |
| SAZ | NAA | H12 | 109.5° | 120.0° |
| SAZ | NAA | H13 | 109.4° | 120.0° |
| OAC | SAZ | OAB | 111.0° | 123.2° |
| H1 | CAL | H2 | 109.5° | 109.4° |
| H3 | CAJ | H4 | 109.5° | 109.4° |
| H5 | CAI | H6 | 109.5° | 109.5° |
| H7 | CAK | H8 | 109.5° | 109.4° |
| H9 | CAM | H10 | 109.5° | 109.5° |
| H12 | NAA | H13 | 109.5° | 120.0° |
| H14 | CAN | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAX | CAN | CAQ | H14 | 120.0° | 120.0° |
| CAX | CAN | CAQ | H15 | 120.0° | 120.0° |
| CAX | CAN | CAQ | CAH | 173.1° | 125.0° |
| CAN | CAX | CAM | CAL | 126.6° | 120.0° |
| CAN | CAX | CAM | H16 | 116.9° | 120.0° |
| CAN | CAX | CAL | H16 | 117.1° | 120.1° |
| CAX | CAN | CAQ | NAO | 7.3° | 55.1° |
| CAN | CAX | CAM | CAK | 174.9° | 180.0° |
| CAN | CAX | CAL | CAJ | 170.5° | 180.0° |
| CAN | CAX | CAL | H1 | 50.0° | 60.0° |
| CAN | CAX | CAL | H2 | 69.0° | 59.9° |
| CAN | CAX | CAM | H9 | 54.3° | 60.0° |
| CAN | CAX | CAM | H10 | 64.6° | 60.0° |
| CAX | CAN | H14 | H15 | 119.9° | 120.0° |
| CAN | CAQ | CAH | NAO | 179.7° | 180.0° |
| CAN | CAQ | CAH | NAY | 179.3° | 180.0° |
| CAQ | CAN | CAX | CAM | 65.9° | 175.0° |
| CAQ | CAN | CAX | CAL | 59.6° | 65.0° |
| CAN | CAQ | NAO | NAP | 180.0° | 180.0° |
| CAN | CAQ | CAH | H11 | 0.7° | 0.3° |
| CAQ | CAN | H14 | H15 | 119.9° | 119.9° |
| CAQ | CAN | CAX | H16 | 176.9° | 55.1° |
| CAQ | CAH | NAY | H11 | 180.0° | 179.7° |
| CAQ | CAH | NAY | CAV | 177.9° | 180.0° |
| CAQ | CAH | NAY | NAP | 0.8° | 0.0° |
| CAH | CAQ | NAO | NAP | 0.3° | 0.0° |
| CAH | CAQ | CAN | H14 | 66.9° | 115.0° |
| CAH | CAQ | CAN | H15 | 53.0° | 5.0° |
| NAY | CAH | CAQ | NAO | 0.4° | 0.0° |
| CAH | NAY | CAV | NAP | 177.0° | 180.0° |
| CAH | NAY | NAP | NAO | 1.1° | 0.0° |
| CAH | NAY | CAV | CAR | 107.7° | 180.0° |
| CAH | NAY | CAV | CAS | 81.1° | 0.2° |
| CAM | CAX | CAL | H16 | 116.5° | 119.9° |
| CAX | CAM | CAK | H9 | 120.6° | 119.9° |
| CAX | CAM | CAK | H10 | 120.6° | 120.0° |
| CAX | CAM | CAK | CAI | 13.7° | 60.0° |
| CAM | CAX | CAL | CAJ | 44.1° | 60.0° |
| CAM | CAX | CAL | H1 | 76.4° | 180.0° |
| CAM | CAX | CAL | H2 | 164.6° | 60.1° |
| CAX | CAM | CAK | H7 | 106.7° | 180.0° |
| CAX | CAM | CAK | H8 | 134.2° | 60.0° |
| CAX | CAM | H9 | H10 | 118.2° | 120.0° |
| CAM | CAX | CAN | H14 | 54.1° | 55.0° |
| CAM | CAX | CAN | H15 | 174.0° | 65.1° |
| CAL | CAX | CAM | CAK | 58.6° | 60.0° |
| CAX | CAL | CAJ | H1 | 120.5° | 120.0° |
| CAX | CAL | CAJ | H2 | 120.5° | 120.0° |
| CAX | CAL | CAJ | CAI | 11.7° | 60.0° |
| CAX | CAL | H1 | H2 | 118.5° | 120.0° |
| CAX | CAL | CAJ | H3 | 108.8° | 180.0° |
| CAX | CAL | CAJ | H4 | 132.3° | 60.0° |
| CAL | CAX | CAM | H9 | 179.2° | 60.0° |
| CAL | CAX | CAM | H10 | 62.0° | 180.0° |
| CAL | CAX | CAN | H14 | 179.6° | 175.0° |
| CAL | CAX | CAN | H15 | 60.5° | 54.9° |
| CAQ | NAO | NAP | NAY | 0.9° | 0.0° |
| NAO | CAQ | CAH | H11 | 179.7° | 179.7° |
| NAO | CAQ | CAN | H14 | 112.7° | 65.0° |
| NAO | CAQ | CAN | H15 | 127.3° | 175.0° |
| CAM | CAK | CAI | H7 | 120.4° | 120.0° |
| CAM | CAK | CAI | H8 | 120.5° | 120.1° |
| CAM | CAK | CAI | CAJ | 42.6° | 60.0° |
| CAM | CAK | CAI | H5 | 77.8° | 59.9° |
| CAM | CAK | CAI | H6 | 162.9° | 180.0° |
| CAM | CAK | H7 | H8 | 118.6° | 120.0° |
| CAK | CAM | H9 | H10 | 118.2° | 120.1° |
| CAK | CAM | CAX | H16 | 57.9° | 60.0° |
| CAK | CAI | CAJ | CAL | 56.9° | 60.0° |
| CAK | CAI | CAJ | H5 | 120.3° | 120.0° |
| CAK | CAI | CAJ | H6 | 120.3° | 120.0° |
| CAK | CAI | CAJ | H3 | 63.7° | 180.0° |
| CAK | CAI | CAJ | H4 | 177.5° | 60.0° |
| CAK | CAI | H5 | H6 | 119.0° | 120.1° |
| CAI | CAK | H7 | H8 | 118.6° | 120.0° |
| CAI | CAK | CAM | H9 | 134.3° | 59.9° |
| CAI | CAK | CAM | H10 | 106.8° | 180.0° |
| NAY | CAV | CAR | FAD | 7.2° | 0.0° |
| CAV | NAY | NAP | NAO | 178.9° | 180.0° |
| NAY | CAV | CAR | CAS | 171.3° | 179.7° |
| NAY | CAV | CAR | CAT | 175.2° | 180.0° |
| NAY | CAV | CAS | FAE | 5.9° | 0.2° |
| NAY | CAV | CAS | CAU | 175.2° | 180.0° |
| CAV | NAY | CAH | H11 | 2.1° | 0.3° |
| NAP | NAY | CAV | CAR | 75.4° | 0.0° |
| NAP | NAY | CAV | CAS | 95.9° | 179.7° |
| NAP | NAY | CAH | H11 | 179.2° | 179.7° |
| FAD | CAR | CAV | CAT | 177.6° | 180.0° |
| FAD | CAR | CAV | CAS | 178.5° | 179.7° |
| FAD | CAR | CAT | FAF | 0.3° | 0.1° |
| FAD | CAR | CAT | CAW | 179.1° | 180.0° |
| CAL | CAJ | CAI | H3 | 120.6° | 120.0° |
| CAL | CAJ | CAI | H4 | 120.6° | 120.0° |
| CAJ | CAL | H1 | H2 | 118.6° | 120.0° |
| CAL | CAJ | H3 | H4 | 118.2° | 120.0° |
| CAL | CAJ | CAI | H5 | 63.4° | 60.0° |
| CAL | CAJ | CAI | H6 | 177.2° | 180.0° |
| CAJ | CAL | CAX | H16 | 72.4° | 59.9° |
| CAI | CAJ | CAL | H1 | 132.2° | 180.0° |
| CAI | CAJ | CAL | H2 | 108.7° | 60.0° |
| CAI | CAJ | H3 | H4 | 118.2° | 120.0° |
| CAJ | CAI | H5 | H6 | 119.0° | 120.0° |
| CAJ | CAI | CAK | H7 | 163.0° | 180.0° |
| CAJ | CAI | CAK | H8 | 77.9° | 60.1° |
| CAR | CAV | CAS | FAE | 177.5° | 180.0° |
| CAR | CAV | CAS | CAU | 3.6° | 0.3° |
| CAV | CAR | CAT | FAF | 177.8° | 179.9° |
| CAV | CAR | CAT | CAW | 1.6° | 0.0° |
| CAS | CAV | CAR | CAT | 3.9° | 0.3° |
| CAV | CAS | FAE | CAU | 178.9° | 179.8° |
| CAV | CAS | CAU | CAW | 0.9° | 0.0° |
| CAV | CAS | CAU | FAG | 176.8° | 180.0° |
| CAR | CAT | FAF | CAW | 179.4° | 179.9° |
| CAR | CAT | CAW | CAU | 1.1° | 0.3° |
| CAR | CAT | CAW | SAZ | 178.0° | 180.0° |
| FAE | CAS | CAU | CAW | 179.8° | 179.8° |
| FAE | CAS | CAU | FAG | 2.1° | 0.2° |
| CAS | CAU | CAW | CAT | 1.4° | 0.3° |
| CAS | CAU | CAW | FAG | 177.7° | 180.0° |
| CAS | CAU | CAW | SAZ | 178.4° | 180.0° |
| FAF | CAT | CAW | CAU | 179.5° | 179.8° |
| FAF | CAT | CAW | SAZ | 2.6° | 0.1° |
| CAT | CAW | CAU | SAZ | 176.9° | 179.8° |
| CAT | CAW | CAU | FAG | 179.1° | 179.7° |
| CAT | CAW | SAZ | NAA | 121.8° | 90.0° |
| CAT | CAW | SAZ | OAC | 1.0° | 23.6° |
| CAT | CAW | SAZ | OAB | 117.0° | 156.5° |
| CAU | CAW | SAZ | NAA | 61.5° | 90.3° |
| CAU | CAW | SAZ | OAC | 177.8° | 156.2° |
| CAU | CAW | SAZ | OAB | 59.7° | 23.3° |
| FAG | CAU | CAW | SAZ | 3.9° | 0.0° |
| CAW | SAZ | NAA | OAC | 120.7° | 113.5° |
| CAW | SAZ | NAA | OAB | 113.8° | 113.5° |
| CAW | SAZ | OAC | OAB | 112.6° | 122.9° |
| CAW | SAZ | NAA | H12 | 180.0° | 0.0° |
| CAW | SAZ | NAA | H13 | 60.0° | 180.0° |
| NAA | SAZ | OAC | OAB | 127.4° | 123.0° |
| SAZ | NAA | H12 | H13 | 120.0° | 179.9° |
| OAC | SAZ | NAA | H12 | 59.4° | 113.5° |
| OAC | SAZ | NAA | H13 | 60.7° | 66.5° |
| OAB | SAZ | NAA | H12 | 66.2° | 113.5° |
| OAB | SAZ | NAA | H13 | 173.7° | 66.4° |
| H1 | CAL | CAJ | H3 | 11.6° | 60.0° |
| H1 | CAL | CAJ | H4 | 107.2° | 60.0° |
| H1 | CAL | CAX | H16 | 167.1° | 60.1° |
| H2 | CAL | CAJ | H3 | 130.7° | 60.0° |
| H2 | CAL | CAJ | H4 | 11.8° | 180.0° |
| H2 | CAL | CAX | H16 | 48.1° | 180.0° |
| H3 | CAJ | CAI | H5 | 176.0° | 60.1° |
| H3 | CAJ | CAI | H6 | 56.6° | 59.9° |
| H4 | CAJ | CAI | H5 | 57.1° | 180.0° |
| H4 | CAJ | CAI | H6 | 62.2° | 60.0° |
| H5 | CAI | CAK | H7 | 42.7° | 60.0° |
| H5 | CAI | CAK | H8 | 161.8° | 180.0° |
| H6 | CAI | CAK | H7 | 76.7° | 60.0° |
| H6 | CAI | CAK | H8 | 42.4° | 60.0° |
| H7 | CAK | CAM | H9 | 13.9° | 60.0° |
| H7 | CAK | CAM | H10 | 132.7° | 60.0° |
| H8 | CAK | CAM | H9 | 105.2° | 180.0° |
| H8 | CAK | CAM | H10 | 13.6° | 60.0° |
| H9 | CAM | CAX | H16 | 62.7° | 180.0° |
| H10 | CAM | CAX | H16 | 178.5° | 60.0° |
| H14 | CAN | CAX | H16 | 63.1° | 65.0° |
| H15 | CAN | CAX | H16 | 56.8° | 175.0° |
