IIQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAZ | OAY | sing | 1.43Å | 1.43Å | |
| OAY | CAX | sing | 1.43Å | 1.43Å | |
| CAX | CAW | sing | 1.53Å | 1.53Å | |
| NBD | CBC | trip | 1.14Å | 1.14Å | |
| CBC | CAQ | sing | 1.43Å | 1.43Å | |
| CAW | NAT | sing | 1.46Å | 1.47Å | |
| NAT | CAP | sing | 1.39Å | 1.33Å | |
| CAQ | CAP | doub | 1.41Å | 1.39Å | Aromatic |
| CAQ | CAR | sing | 1.40Å | 1.39Å | Aromatic |
| CAP | CAO | sing | 1.39Å | 1.39Å | Aromatic |
| CAR | NAS | doub | 1.32Å | 1.40Å | Aromatic |
| CAO | CAN | doub | 1.39Å | 1.40Å | Aromatic |
| NAS | CAN | sing | 1.33Å | 1.34Å | Aromatic |
| CAN | NAM | sing | 1.39Å | 1.34Å | |
| OAL | CAK | doub | 1.22Å | 1.23Å | |
| NAM | CAK | sing | 1.35Å | 1.35Å | |
| CAK | CAI | sing | 1.47Å | 1.33Å | |
| CAI | CAH | doub | 1.36Å | 1.33Å | Aromatic |
| CAI | CAE | sing | 1.47Å | 1.33Å | Aromatic |
| CAH | NAG | sing | 1.35Å | 1.33Å | Aromatic |
| CAE | NAF | doub | 1.32Å | 1.34Å | Aromatic |
| CAE | CAD | sing | 1.41Å | 1.33Å | Aromatic |
| NAF | CAA | sing | 1.33Å | 1.34Å | Aromatic |
| NAG | CAD | sing | 1.38Å | 1.33Å | Aromatic |
| NAG | CAU | sing | 1.46Å | 1.48Å | |
| CAV | CBA | sing | 1.53Å | 1.53Å | |
| CAV | CAU | sing | 1.53Å | 1.53Å | |
| CAD | CAC | doub | 1.39Å | 1.33Å | Aromatic |
| CAA | CAJ | sing | 1.47Å | 1.39Å | |
| CAA | CAB | doub | 1.40Å | 1.39Å | Aromatic |
| CAJ | OBB | doub | 1.21Å | 1.43Å | |
| CAC | CAB | sing | 1.38Å | 1.39Å | Aromatic |
| CBA | H1 | sing | 1.09Å | 1.10Å | |
| CBA | H2 | sing | 1.09Å | 1.10Å | |
| CBA | H3 | sing | 1.09Å | 1.10Å | |
| CAV | H4 | sing | 1.09Å | 1.10Å | |
| CAV | H5 | sing | 1.09Å | 1.10Å | |
| CAU | H6 | sing | 1.09Å | 1.10Å | |
| CAU | H7 | sing | 1.09Å | 1.10Å | |
| CAH | H8 | sing | 1.08Å | 1.08Å | |
| CAC | H9 | sing | 1.08Å | 1.08Å | |
| CAB | H10 | sing | 1.08Å | 1.08Å | |
| CAJ | H11 | sing | 1.08Å | 1.08Å | |
| NAM | H14 | sing | 0.97Å | 1.00Å | |
| CAO | H15 | sing | 1.08Å | 1.08Å | |
| CAR | H16 | sing | 1.08Å | 1.08Å | |
| NAT | H17 | sing | 0.97Å | 1.00Å | |
| CAW | H18 | sing | 1.09Å | 1.10Å | |
| CAW | H19 | sing | 1.09Å | 1.10Å | |
| CAX | H20 | sing | 1.09Å | 1.10Å | |
| CAX | H21 | sing | 1.09Å | 1.10Å | |
| CAZ | H22 | sing | 1.09Å | 1.10Å | |
| CAZ | H23 | sing | 1.09Å | 1.10Å | |
| CAZ | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAZ | OAY | CAX | 109.5° | 114.0° |
| OAY | CAZ | H22 | 109.5° | 109.5° |
| OAY | CAZ | H23 | 109.5° | 109.5° |
| OAY | CAZ | H24 | 109.4° | 109.4° |
| OAY | CAX | CAW | 109.8° | 109.4° |
| OAY | CAX | H20 | 109.4° | 109.5° |
| OAY | CAX | H21 | 109.4° | 109.4° |
| CAX | CAW | NAT | 109.2° | 109.5° |
| CAX | CAW | H18 | 109.5° | 109.5° |
| CAX | CAW | H19 | 109.5° | 109.4° |
| CAW | CAX | H20 | 109.4° | 109.5° |
| CAW | CAX | H21 | 109.4° | 109.5° |
| NBD | CBC | CAQ | 179.9° | 180.0° |
| CBC | CAQ | CAP | 120.7° | 120.6° |
| CBC | CAQ | CAR | 120.5° | 120.6° |
| CAW | NAT | CAP | 122.4° | 120.1° |
| CAW | NAT | H17 | 106.1° | 120.0° |
| NAT | CAW | H18 | 109.5° | 109.5° |
| NAT | CAW | H19 | 109.5° | 109.5° |
| NAT | CAP | CAQ | 116.6° | 120.9° |
| NAT | CAP | CAO | 122.7° | 120.9° |
| CAP | NAT | H17 | 106.1° | 120.0° |
| CAP | CAQ | CAR | 118.8° | 118.8° |
| CAQ | CAP | CAO | 120.7° | 118.2° |
| CAQ | CAR | NAS | 119.6° | 120.8° |
| CAQ | CAR | H16 | 120.2° | 119.6° |
| CAP | CAO | CAN | 119.8° | 119.1° |
| CAP | CAO | H15 | 120.1° | 120.4° |
| CAR | NAS | CAN | 121.6° | 122.0° |
| NAS | CAR | H16 | 120.2° | 119.6° |
| CAO | CAN | NAS | 119.4° | 121.1° |
| CAO | CAN | NAM | 123.2° | 119.4° |
| CAN | CAO | H15 | 120.1° | 120.4° |
| NAS | CAN | NAM | 117.3° | 119.5° |
| CAN | NAM | CAK | 124.2° | 120.0° |
| CAN | NAM | H14 | 117.9° | 120.0° |
| OAL | CAK | NAM | 127.0° | 120.0° |
| OAL | CAK | CAI | 120.6° | 120.0° |
| NAM | CAK | CAI | 112.4° | 120.0° |
| CAK | NAM | H14 | 117.9° | 120.0° |
| CAK | CAI | CAH | 125.9° | 126.8° |
| CAK | CAI | CAE | 123.9° | 126.8° |
| CAH | CAI | CAE | 110.2° | 106.5° |
| CAI | CAH | NAG | 106.2° | 109.9° |
| CAI | CAH | H8 | 126.9° | 125.0° |
| CAI | CAE | NAF | 131.9° | 133.7° |
| CAI | CAE | CAD | 106.8° | 105.6° |
| CAH | NAG | CAD | 108.8° | 110.4° |
| CAH | NAG | CAU | 126.3° | 124.8° |
| NAG | CAH | H8 | 126.9° | 125.1° |
| NAF | CAE | CAD | 121.3° | 120.7° |
| CAE | NAF | CAA | 120.4° | 121.3° |
| CAE | CAD | NAG | 108.0° | 107.6° |
| CAE | CAD | CAC | 120.6° | 119.1° |
| NAF | CAA | CAJ | 120.2° | 119.5° |
| NAF | CAA | CAB | 119.4° | 121.0° |
| CAD | NAG | CAU | 124.8° | 124.8° |
| NAG | CAD | CAC | 131.4° | 133.3° |
| NAG | CAU | CAV | 111.2° | 109.5° |
| NAG | CAU | H6 | 109.1° | 109.4° |
| NAG | CAU | H7 | 109.0° | 109.5° |
| CBA | CAV | CAU | 109.4° | 109.5° |
| CAV | CBA | H1 | 109.5° | 109.4° |
| CAV | CBA | H2 | 109.5° | 109.4° |
| CAV | CBA | H3 | 109.5° | 109.5° |
| CBA | CAV | H4 | 109.5° | 109.5° |
| CBA | CAV | H5 | 109.5° | 109.5° |
| CAU | CAV | H4 | 109.5° | 109.5° |
| CAU | CAV | H5 | 109.5° | 109.5° |
| CAV | CAU | H6 | 109.0° | 109.5° |
| CAV | CAU | H7 | 109.0° | 109.5° |
| CAD | CAC | CAB | 119.8° | 118.4° |
| CAD | CAC | H9 | 120.1° | 120.8° |
| CAJ | CAA | CAB | 120.4° | 119.5° |
| CAA | CAJ | OBB | 109.6° | 120.1° |
| CAA | CAJ | H11 | 125.2° | 120.0° |
| CAA | CAB | CAC | 118.5° | 119.5° |
| CAA | CAB | H10 | 120.8° | 120.3° |
| OBB | CAJ | H11 | 125.2° | 119.9° |
| CAB | CAC | H9 | 120.1° | 120.8° |
| CAC | CAB | H10 | 120.8° | 120.2° |
| H1 | CBA | H2 | 109.5° | 109.5° |
| H1 | CBA | H3 | 109.5° | 109.5° |
| H2 | CBA | H3 | 109.5° | 109.5° |
| H4 | CAV | H5 | 109.5° | 109.5° |
| H6 | CAU | H7 | 109.4° | 109.5° |
| H18 | CAW | H19 | 109.5° | 109.5° |
| H20 | CAX | H21 | 109.5° | 109.5° |
| H22 | CAZ | H23 | 109.5° | 109.4° |
| H22 | CAZ | H24 | 109.5° | 109.5° |
| H23 | CAZ | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAZ | OAY | CAX | CAW | 164.7° | 180.0° |
| CAZ | OAY | CAX | H20 | 75.2° | 60.0° |
| CAZ | OAY | CAX | H21 | 44.7° | 60.0° |
| OAY | CAZ | H22 | H23 | 120.0° | 120.0° |
| OAY | CAZ | H22 | H24 | 120.0° | 120.0° |
| OAY | CAZ | H23 | H24 | 120.0° | 120.0° |
| OAY | CAX | CAW | H20 | 120.0° | 120.0° |
| OAY | CAX | CAW | H21 | 120.0° | 120.0° |
| OAY | CAX | CAW | NAT | 87.6° | 65.0° |
| OAY | CAX | CAW | H18 | 32.3° | 55.1° |
| OAY | CAX | CAW | H19 | 152.4° | 175.0° |
| OAY | CAX | H20 | H21 | 119.8° | 120.0° |
| CAX | OAY | CAZ | H22 | 180.0° | 60.0° |
| CAX | OAY | CAZ | H23 | 60.0° | 60.0° |
| CAX | OAY | CAZ | H24 | 60.0° | 180.0° |
| CAX | CAW | NAT | H18 | 119.9° | 120.0° |
| CAX | CAW | NAT | H19 | 120.0° | 120.0° |
| CAX | CAW | NAT | CAP | 137.6° | 180.0° |
| CAX | CAW | NAT | H17 | 100.6° | 0.0° |
| CAX | CAW | H18 | H19 | 120.1° | 119.9° |
| CAW | CAX | H20 | H21 | 119.9° | 120.0° |
| NBD | CBC | CAQ | CAP | 98.4° | 118.5° |
| NBD | CBC | CAQ | CAR | 82.2° | 61.7° |
| CBC | CAQ | CAP | NAT | 0.3° | 0.2° |
| CBC | CAQ | CAP | CAR | 179.4° | 179.8° |
| CBC | CAQ | CAP | CAO | 180.0° | 180.0° |
| CBC | CAQ | CAR | NAS | 179.9° | 180.0° |
| CBC | CAQ | CAR | H16 | 0.1° | 0.0° |
| CAW | NAT | CAP | H17 | 121.8° | 180.0° |
| CAW | NAT | CAP | CAQ | 163.5° | 180.0° |
| CAW | NAT | CAP | CAO | 16.8° | 0.2° |
| NAT | CAW | H18 | H19 | 120.1° | 120.0° |
| NAT | CAW | CAX | H20 | 152.3° | 175.0° |
| NAT | CAW | CAX | H21 | 32.4° | 55.0° |
| NAT | CAP | CAQ | CAO | 179.8° | 179.8° |
| NAT | CAP | CAQ | CAR | 179.7° | 180.0° |
| NAT | CAP | CAO | CAN | 179.1° | 179.8° |
| NAT | CAP | CAO | H15 | 0.9° | 0.2° |
| CAP | NAT | CAW | H18 | 17.7° | 60.0° |
| CAP | NAT | CAW | H19 | 102.4° | 60.0° |
| CAP | CAQ | CAR | NAS | 0.5° | 0.2° |
| CAQ | CAP | CAO | CAN | 1.2° | 0.0° |
| CAQ | CAP | CAO | H15 | 178.9° | 180.0° |
| CAP | CAQ | CAR | H16 | 179.5° | 179.8° |
| CAQ | CAP | NAT | H17 | 74.7° | 0.0° |
| CAR | CAQ | CAP | CAO | 0.5° | 0.2° |
| CAQ | CAR | NAS | H16 | 180.0° | 180.0° |
| CAQ | CAR | NAS | CAN | 1.1° | 0.0° |
| CAP | CAO | CAN | H15 | 180.0° | 180.0° |
| CAP | CAO | CAN | NAS | 1.7° | 0.2° |
| CAP | CAO | CAN | NAM | 178.8° | 180.0° |
| CAO | CAP | NAT | H17 | 105.0° | 179.8° |
| CAR | NAS | CAN | CAO | 1.7° | 0.2° |
| CAR | NAS | CAN | NAM | 178.9° | 180.0° |
| CAO | CAN | NAS | NAM | 177.2° | 179.8° |
| CAO | CAN | NAM | CAK | 29.2° | 174.9° |
| CAO | CAN | NAM | H14 | 150.8° | 5.0° |
| NAS | CAN | NAM | CAK | 153.7° | 4.9° |
| NAS | CAN | NAM | H14 | 26.3° | 175.2° |
| NAS | CAN | CAO | H15 | 178.3° | 179.8° |
| CAN | NAS | CAR | H16 | 178.9° | 180.0° |
| CAN | NAM | CAK | OAL | 2.1° | 5.1° |
| CAN | NAM | CAK | H14 | 180.0° | 179.9° |
| CAN | NAM | CAK | CAI | 177.4° | 174.9° |
| NAM | CAN | CAO | H15 | 1.2° | 0.0° |
| OAL | CAK | NAM | CAI | 179.4° | 180.0° |
| OAL | CAK | CAI | CAH | 7.6° | 180.0° |
| OAL | CAK | CAI | CAE | 174.0° | 0.3° |
| OAL | CAK | NAM | H14 | 177.9° | 174.9° |
| NAM | CAK | CAI | CAH | 171.9° | 0.0° |
| NAM | CAK | CAI | CAE | 6.5° | 179.7° |
| CAK | CAI | CAH | CAE | 178.6° | 179.8° |
| CAK | CAI | CAH | NAG | 179.2° | 180.0° |
| CAK | CAI | CAE | NAF | 1.3° | 0.3° |
| CAK | CAI | CAE | CAD | 179.3° | 179.8° |
| CAK | CAI | CAH | H8 | 0.8° | 0.0° |
| CAI | CAK | NAM | H14 | 2.6° | 5.0° |
| CAI | CAH | NAG | H8 | 180.0° | 180.0° |
| CAH | CAI | CAE | NAF | 180.0° | 179.9° |
| CAH | CAI | CAE | CAD | 0.6° | 0.4° |
| CAI | CAH | NAG | CAD | 0.3° | 0.0° |
| CAI | CAH | NAG | CAU | 179.7° | 179.8° |
| CAE | CAI | CAH | NAG | 0.6° | 0.2° |
| CAI | CAE | NAF | CAD | 179.3° | 179.5° |
| CAI | CAE | NAF | CAA | 179.4° | 179.5° |
| CAI | CAE | CAD | NAG | 0.4° | 0.4° |
| CAI | CAE | CAD | CAC | 179.5° | 179.6° |
| CAE | CAI | CAH | H8 | 179.4° | 179.8° |
| CAH | NAG | CAD | CAE | 0.1° | 0.2° |
| CAH | NAG | CAD | CAU | 179.9° | 179.8° |
| CAH | NAG | CAU | CAV | 32.9° | 94.7° |
| CAH | NAG | CAD | CAC | 179.9° | 179.7° |
| CAH | NAG | CAU | H6 | 87.4° | 145.3° |
| CAH | NAG | CAU | H7 | 153.1° | 25.3° |
| NAF | CAE | CAD | NAG | 179.9° | 180.0° |
| NAF | CAE | CAD | CAC | 0.0° | 0.0° |
| CAE | NAF | CAA | CAJ | 180.0° | 179.9° |
| CAE | NAF | CAA | CAB | 0.1° | 0.0° |
| CAD | CAE | NAF | CAA | 0.1° | 0.0° |
| CAE | CAD | NAG | CAC | 179.9° | 179.9° |
| CAE | CAD | NAG | CAU | 179.9° | 180.0° |
| CAE | CAD | CAC | CAB | 0.1° | 0.0° |
| CAE | CAD | CAC | H9 | 179.9° | 180.0° |
| NAF | CAA | CAJ | CAB | 180.0° | 179.9° |
| NAF | CAA | CAJ | OBB | 141.5° | 0.1° |
| NAF | CAA | CAB | CAC | 0.1° | 0.0° |
| NAF | CAA | CAB | H10 | 179.9° | 180.0° |
| NAF | CAA | CAJ | H11 | 38.4° | 180.0° |
| CAD | NAG | CAU | CAV | 147.2° | 85.0° |
| NAG | CAD | CAC | CAB | 180.0° | 180.0° |
| CAD | NAG | CAU | H6 | 92.5° | 35.0° |
| CAD | NAG | CAU | H7 | 26.9° | 155.0° |
| CAD | NAG | CAH | H8 | 179.7° | 180.0° |
| NAG | CAD | CAC | H9 | 0.0° | 0.0° |
| NAG | CAU | CAV | CBA | 112.0° | 180.0° |
| NAG | CAU | CAV | H6 | 120.3° | 120.0° |
| NAG | CAU | CAV | H7 | 120.3° | 120.0° |
| CAU | NAG | CAD | CAC | 0.2° | 0.1° |
| NAG | CAU | CAV | H4 | 128.0° | 60.0° |
| NAG | CAU | CAV | H5 | 8.0° | 60.0° |
| NAG | CAU | H6 | H7 | 119.2° | 120.0° |
| CAU | NAG | CAH | H8 | 0.3° | 0.2° |
| CBA | CAV | CAU | H4 | 120.0° | 120.0° |
| CBA | CAV | CAU | H5 | 120.0° | 120.0° |
| CAV | CBA | H1 | H2 | 120.0° | 120.0° |
| CAV | CBA | H1 | H3 | 120.0° | 120.0° |
| CAV | CBA | H2 | H3 | 120.0° | 120.0° |
| CBA | CAV | H4 | H5 | 120.0° | 120.0° |
| CBA | CAV | CAU | H6 | 127.7° | 60.0° |
| CBA | CAV | CAU | H7 | 8.3° | 60.0° |
| CAU | CAV | CBA | H1 | 180.0° | 180.0° |
| CAU | CAV | CBA | H2 | 60.0° | 60.0° |
| CAU | CAV | CBA | H3 | 60.0° | 60.0° |
| CAU | CAV | H4 | H5 | 120.0° | 120.0° |
| CAV | CAU | H6 | H7 | 119.2° | 120.0° |
| CAD | CAC | CAB | CAA | 0.1° | 0.0° |
| CAD | CAC | CAB | H9 | 180.0° | 180.0° |
| CAD | CAC | CAB | H10 | 179.8° | 180.0° |
| CAA | CAJ | OBB | H11 | 180.0° | 179.9° |
| CAJ | CAA | CAB | CAC | 179.9° | 180.0° |
| CAJ | CAA | CAB | H10 | 0.1° | 0.1° |
| CAB | CAA | CAJ | OBB | 38.4° | 180.0° |
| CAA | CAB | CAC | H10 | 180.0° | 180.0° |
| CAA | CAB | CAC | H9 | 179.9° | 180.0° |
| CAB | CAA | CAJ | H11 | 141.6° | 0.1° |
| H1 | CBA | H2 | H3 | 120.0° | 120.0° |
| H1 | CBA | CAV | H4 | 60.0° | 60.0° |
| H1 | CBA | CAV | H5 | 60.0° | 60.0° |
| H2 | CBA | CAV | H4 | 60.0° | 60.0° |
| H2 | CBA | CAV | H5 | 180.0° | 179.9° |
| H3 | CBA | CAV | H4 | NaN° | 180.0° |
| H3 | CBA | CAV | H5 | 60.0° | 60.0° |
| H4 | CAV | CAU | H6 | 7.7° | 179.9° |
| H4 | CAV | CAU | H7 | 111.7° | 60.0° |
| H5 | CAV | CAU | H6 | 112.3° | 60.0° |
| H5 | CAV | CAU | H7 | 128.3° | 180.0° |
| H9 | CAC | CAB | H10 | 0.2° | 0.0° |
| H17 | NAT | CAW | H18 | 139.5° | 120.0° |
| H17 | NAT | CAW | H19 | 19.4° | 120.0° |
| H18 | CAW | CAX | H20 | 87.7° | 64.9° |
| H18 | CAW | CAX | H21 | 152.4° | 175.0° |
| H19 | CAW | CAX | H20 | 32.4° | 55.1° |
| H19 | CAW | CAX | H21 | 87.6° | 65.0° |
| H22 | CAZ | H23 | H24 | 120.0° | 120.0° |
