I90
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAF | NAE | sing | 1.46Å | 1.48Å | |
| NAA | NAE | sing | 1.40Å | 1.25Å | Aromatic |
| NAA | CAB | doub | 1.31Å | 1.33Å | Aromatic |
| NAE | CAD | sing | 1.35Å | 1.33Å | Aromatic |
| CAB | CAC | sing | 1.41Å | 1.32Å | Aromatic |
| CAD | CAC | doub | 1.36Å | 1.32Å | Aromatic |
| CAC | CAG | sing | 1.48Å | 1.33Å | |
| CAG | CAL | sing | 1.40Å | 1.39Å | Aromatic |
| CAG | CAH | doub | 1.39Å | 1.39Å | Aromatic |
| CAL | NAK | doub | 1.31Å | 1.40Å | Aromatic |
| OBH | NBF | sing | 1.22Å | 1.43Å | |
| CAH | CAI | sing | 1.41Å | 1.39Å | Aromatic |
| OBG | NBF | doub | 1.22Å | 1.42Å | |
| NAK | CAJ | sing | 1.34Å | 1.34Å | Aromatic |
| NBF | CBC | sing | 1.48Å | 1.33Å | |
| CAI | CAJ | doub | 1.42Å | 1.39Å | Aromatic |
| CAI | CAM | sing | 1.40Å | 1.39Å | Aromatic |
| CAJ | CAP | sing | 1.41Å | 1.39Å | Aromatic |
| CAM | CAN | doub | 1.36Å | 1.39Å | Aromatic |
| CAP | CAO | doub | 1.36Å | 1.39Å | Aromatic |
| CBC | CBB | doub | 1.38Å | 1.39Å | Aromatic |
| CBC | CBD | sing | 1.38Å | 1.39Å | Aromatic |
| CAN | CAO | sing | 1.39Å | 1.39Å | Aromatic |
| CAN | CAQ | sing | 1.51Å | 1.39Å | |
| CBB | CBA | sing | 1.38Å | 1.39Å | Aromatic |
| CBD | CAY | doub | 1.39Å | 1.39Å | Aromatic |
| CAQ | CAR | sing | 1.53Å | 1.53Å | |
| CBA | CAZ | doub | 1.38Å | 1.39Å | Aromatic |
| CAY | CAZ | sing | 1.39Å | 1.39Å | Aromatic |
| CAY | CAU | sing | 1.48Å | 1.39Å | |
| CAR | NAS | sing | 1.47Å | 1.48Å | |
| NAT | CAU | doub | 1.31Å | 1.35Å | |
| NAT | NAS | sing | 1.28Å | 1.25Å | |
| CAU | CAV | sing | 1.41Å | 1.39Å | |
| NAS | CAX | sing | 1.35Å | 1.34Å | |
| CAV | CAW | doub | 1.36Å | 1.38Å | |
| CAX | OBE | doub | 1.22Å | 1.23Å | |
| CAX | CAW | sing | 1.41Å | 1.39Å | |
| CAB | H1 | sing | 1.08Å | 1.08Å | |
| CAD | H2 | sing | 1.08Å | 1.08Å | |
| CAF | H3 | sing | 1.09Å | 1.10Å | |
| CAF | H4 | sing | 1.09Å | 1.10Å | |
| CAF | H5 | sing | 1.09Å | 1.10Å | |
| CAH | H6 | sing | 1.08Å | 1.08Å | |
| CAL | H7 | sing | 1.08Å | 1.08Å | |
| CAM | H8 | sing | 1.08Å | 1.08Å | |
| CAO | H9 | sing | 1.08Å | 1.08Å | |
| CAP | H10 | sing | 1.08Å | 1.08Å | |
| CAQ | H11 | sing | 1.09Å | 1.10Å | |
| CAQ | H12 | sing | 1.09Å | 1.10Å | |
| CAR | H13 | sing | 1.09Å | 1.10Å | |
| CAR | H14 | sing | 1.09Å | 1.10Å | |
| CAV | H15 | sing | 1.08Å | 1.08Å | |
| CAW | H16 | sing | 1.08Å | 1.08Å | |
| CAZ | H17 | sing | 1.08Å | 1.08Å | |
| CBA | H18 | sing | 1.08Å | 1.08Å | |
| CBB | H19 | sing | 1.08Å | 1.08Å | |
| CBD | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAF | NAE | NAA | 124.7° | 125.9° |
| CAF | NAE | CAD | 125.4° | 125.9° |
| NAE | CAF | H3 | 109.5° | 109.5° |
| NAE | CAF | H4 | 109.5° | 109.5° |
| NAE | CAF | H5 | 109.5° | 109.5° |
| NAE | NAA | CAB | 109.8° | 108.6° |
| NAA | NAE | CAD | 109.9° | 108.2° |
| NAA | CAB | CAC | 105.9° | 108.1° |
| NAA | CAB | H1 | 127.1° | 126.0° |
| NAE | CAD | CAC | 105.7° | 107.6° |
| NAE | CAD | H2 | 127.1° | 126.2° |
| CAB | CAC | CAD | 108.7° | 107.5° |
| CAB | CAC | CAG | 125.2° | 126.3° |
| CAC | CAB | H1 | 127.1° | 125.9° |
| CAD | CAC | CAG | 126.1° | 126.2° |
| CAC | CAD | H2 | 127.2° | 126.2° |
| CAC | CAG | CAL | 119.9° | 120.3° |
| CAC | CAG | CAH | 120.7° | 120.2° |
| CAL | CAG | CAH | 119.4° | 119.5° |
| CAG | CAL | NAK | 120.1° | 121.6° |
| CAG | CAL | H7 | 120.0° | 119.2° |
| CAG | CAH | CAI | 119.3° | 118.0° |
| CAG | CAH | H6 | 120.3° | 121.0° |
| CAL | NAK | CAJ | 120.4° | 121.6° |
| NAK | CAL | H7 | 119.9° | 119.2° |
| OBH | NBF | OBG | 122.7° | 120.0° |
| OBH | NBF | CBC | 118.6° | 120.0° |
| CAH | CAI | CAJ | 120.4° | 119.1° |
| CAH | CAI | CAM | 119.7° | 121.3° |
| CAI | CAH | H6 | 120.3° | 121.0° |
| OBG | NBF | CBC | 118.7° | 120.0° |
| NAK | CAJ | CAI | 120.4° | 120.2° |
| NAK | CAJ | CAP | 119.7° | 120.8° |
| NBF | CBC | CBB | 119.0° | 119.9° |
| NBF | CBC | CBD | 120.4° | 119.9° |
| CAJ | CAI | CAM | 120.0° | 119.6° |
| CAI | CAJ | CAP | 119.9° | 119.0° |
| CAI | CAM | CAN | 120.0° | 119.6° |
| CAI | CAM | H8 | 120.0° | 120.2° |
| CAJ | CAP | CAO | 120.0° | 119.8° |
| CAJ | CAP | H10 | 120.0° | 120.1° |
| CAM | CAN | CAO | 120.1° | 120.8° |
| CAM | CAN | CAQ | 120.0° | 119.6° |
| CAN | CAM | H8 | 120.0° | 120.2° |
| CAP | CAO | CAN | 120.0° | 121.1° |
| CAP | CAO | H9 | 120.0° | 119.5° |
| CAO | CAP | H10 | 120.0° | 120.1° |
| CBB | CBC | CBD | 120.6° | 120.1° |
| CBC | CBB | CBA | 120.0° | 120.2° |
| CBC | CBB | H19 | 120.0° | 119.9° |
| CBC | CBD | CAY | 119.3° | 119.9° |
| CBC | CBD | H20 | 120.3° | 120.0° |
| CAO | CAN | CAQ | 119.9° | 119.6° |
| CAN | CAO | H9 | 120.0° | 119.4° |
| CAN | CAQ | CAR | 109.0° | 109.5° |
| CAN | CAQ | H11 | 109.6° | 109.5° |
| CAN | CAQ | H12 | 109.6° | 109.5° |
| CBB | CBA | CAZ | 119.3° | 120.2° |
| CBB | CBA | H18 | 120.4° | 120.0° |
| CBA | CBB | H19 | 120.0° | 119.9° |
| CBD | CAY | CAZ | 119.8° | 119.7° |
| CBD | CAY | CAU | 121.6° | 120.2° |
| CAY | CBD | H20 | 120.3° | 120.1° |
| CAQ | CAR | NAS | 111.3° | 109.5° |
| CAR | CAQ | H11 | 109.6° | 109.5° |
| CAR | CAQ | H12 | 109.6° | 109.5° |
| CAQ | CAR | H13 | 109.0° | 109.5° |
| CAQ | CAR | H14 | 109.0° | 109.5° |
| CBA | CAZ | CAY | 120.9° | 119.8° |
| CBA | CAZ | H17 | 119.6° | 120.1° |
| CAZ | CBA | H18 | 120.3° | 119.9° |
| CAZ | CAY | CAU | 118.6° | 120.1° |
| CAY | CAZ | H17 | 119.5° | 120.1° |
| CAY | CAU | NAT | 121.3° | 119.9° |
| CAY | CAU | CAV | 118.6° | 119.9° |
| CAR | NAS | NAT | 119.8° | 119.1° |
| CAR | NAS | CAX | 118.3° | 119.1° |
| NAS | CAR | H13 | 109.0° | 109.5° |
| NAS | CAR | H14 | 109.0° | 109.5° |
| CAU | NAT | NAS | 122.0° | 122.3° |
| NAT | CAU | CAV | 120.1° | 120.2° |
| NAT | NAS | CAX | 121.9° | 121.8° |
| CAU | CAV | CAW | 117.8° | 118.2° |
| CAU | CAV | H15 | 121.1° | 120.9° |
| NAS | CAX | OBE | 120.0° | 120.2° |
| NAS | CAX | CAW | 120.4° | 119.5° |
| CAV | CAW | CAX | 117.7° | 117.9° |
| CAW | CAV | H15 | 121.1° | 120.9° |
| CAV | CAW | H16 | 121.2° | 121.0° |
| OBE | CAX | CAW | 119.6° | 120.3° |
| CAX | CAW | H16 | 121.1° | 121.1° |
| H3 | CAF | H4 | 109.5° | 109.4° |
| H3 | CAF | H5 | 109.5° | 109.4° |
| H4 | CAF | H5 | 109.5° | 109.4° |
| H11 | CAQ | H12 | 109.5° | 109.4° |
| H13 | CAR | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAF | NAE | NAA | CAD | 180.0° | 179.7° |
| CAF | NAE | NAA | CAB | 179.9° | 180.0° |
| CAF | NAE | CAD | CAC | 179.7° | 179.8° |
| CAF | NAE | CAD | H2 | 0.3° | 0.2° |
| NAE | CAF | H3 | H4 | 120.0° | 120.1° |
| NAE | CAF | H3 | H5 | 120.0° | 120.1° |
| NAE | CAF | H4 | H5 | 120.0° | 120.0° |
| NAE | NAA | CAB | CAC | 0.3° | 0.4° |
| NAA | NAE | CAD | CAC | 0.3° | 0.2° |
| NAE | NAA | CAB | H1 | 179.7° | 179.9° |
| NAA | NAE | CAD | H2 | 179.7° | 179.8° |
| NAA | NAE | CAF | H3 | 0.0° | 90.0° |
| NAA | NAE | CAF | H4 | 120.0° | 150.0° |
| NAA | NAE | CAF | H5 | 120.0° | 30.0° |
| CAB | NAA | NAE | CAD | 0.0° | 0.4° |
| NAA | CAB | CAC | H1 | 180.0° | 179.7° |
| NAA | CAB | CAC | CAD | 0.6° | 0.3° |
| NAA | CAB | CAC | CAG | 179.3° | 179.8° |
| NAE | CAD | CAC | CAB | 0.6° | 0.1° |
| NAE | CAD | CAC | H2 | 180.0° | 180.0° |
| NAE | CAD | CAC | CAG | 179.3° | 179.9° |
| CAD | NAE | CAF | H3 | 179.9° | 90.4° |
| CAD | NAE | CAF | H4 | 59.9° | 29.6° |
| CAD | NAE | CAF | H5 | 60.1° | 149.6° |
| CAB | CAC | CAD | CAG | 178.7° | 179.9° |
| CAB | CAC | CAG | CAL | 4.5° | 180.0° |
| CAB | CAC | CAG | CAH | 176.4° | 0.4° |
| CAB | CAC | CAD | H2 | 179.5° | 180.0° |
| CAD | CAC | CAG | CAL | 174.0° | 0.1° |
| CAD | CAC | CAG | CAH | 5.1° | 179.7° |
| CAD | CAC | CAB | H1 | 179.4° | 180.0° |
| CAC | CAG | CAL | CAH | 179.1° | 179.6° |
| CAC | CAG | CAL | NAK | 179.3° | 179.8° |
| CAC | CAG | CAH | CAI | 179.5° | 180.0° |
| CAG | CAC | CAB | H1 | 0.7° | 0.1° |
| CAG | CAC | CAD | H2 | 0.8° | 0.1° |
| CAC | CAG | CAH | H6 | 0.5° | 0.1° |
| CAC | CAG | CAL | H7 | 0.7° | 0.1° |
| CAG | CAL | NAK | H7 | 180.0° | 179.7° |
| CAL | CAG | CAH | CAI | 0.5° | 0.4° |
| CAG | CAL | NAK | CAJ | 0.0° | 0.5° |
| CAL | CAG | CAH | H6 | 179.6° | 179.7° |
| CAH | CAG | CAL | NAK | 0.2° | 0.6° |
| CAG | CAH | CAI | H6 | 180.0° | 179.9° |
| CAG | CAH | CAI | CAJ | 0.5° | 0.1° |
| CAG | CAH | CAI | CAM | 179.9° | 180.0° |
| CAH | CAG | CAL | H7 | 179.8° | 179.7° |
| CAL | NAK | CAJ | CAI | 0.0° | 0.2° |
| CAL | NAK | CAJ | CAP | 179.9° | 179.7° |
| OBH | NBF | OBG | CBC | 178.7° | 179.9° |
| OBH | NBF | CBC | CBB | 57.9° | 180.0° |
| OBH | NBF | CBC | CBD | 122.1° | 0.3° |
| CAH | CAI | CAJ | NAK | 0.3° | 0.0° |
| CAH | CAI | CAJ | CAM | 179.6° | 179.9° |
| CAH | CAI | CAJ | CAP | 179.7° | 180.0° |
| CAH | CAI | CAM | CAN | 180.0° | 179.9° |
| CAH | CAI | CAM | H8 | 0.1° | 0.1° |
| OBG | NBF | CBC | CBB | 120.9° | 0.0° |
| OBG | NBF | CBC | CBD | 59.1° | 179.8° |
| NAK | CAJ | CAI | CAP | 180.0° | 180.0° |
| NAK | CAJ | CAI | CAM | 179.9° | 179.9° |
| NAK | CAJ | CAP | CAO | 179.9° | 179.9° |
| CAJ | NAK | CAL | H7 | 180.0° | 179.8° |
| NAK | CAJ | CAP | H10 | 0.1° | 0.0° |
| NBF | CBC | CBB | CBD | 179.9° | 179.7° |
| NBF | CBC | CBB | CBA | 179.9° | 179.9° |
| NBF | CBC | CBD | CAY | 179.8° | 179.7° |
| NBF | CBC | CBB | H19 | 0.1° | 0.0° |
| NBF | CBC | CBD | H20 | 0.2° | 0.3° |
| CAJ | CAI | CAM | CAN | 0.3° | 0.0° |
| CAI | CAJ | CAP | CAO | 0.2° | 0.1° |
| CAJ | CAI | CAH | H6 | 179.6° | 180.0° |
| CAJ | CAI | CAM | H8 | 179.7° | 180.0° |
| CAI | CAJ | CAP | H10 | 179.8° | 180.0° |
| CAM | CAI | CAJ | CAP | 0.1° | 0.1° |
| CAI | CAM | CAN | H8 | 180.0° | 180.0° |
| CAI | CAM | CAN | CAO | 0.3° | 0.0° |
| CAI | CAM | CAN | CAQ | 179.9° | 180.0° |
| CAM | CAI | CAH | H6 | 0.1° | 0.1° |
| CAJ | CAP | CAO | H10 | 180.0° | 179.9° |
| CAJ | CAP | CAO | CAN | 0.2° | 0.1° |
| CAJ | CAP | CAO | H9 | 179.9° | 180.0° |
| CAM | CAN | CAO | CAP | 0.1° | 0.0° |
| CAM | CAN | CAO | CAQ | 179.7° | 180.0° |
| CAM | CAN | CAQ | CAR | 123.8° | 90.0° |
| CAM | CAN | CAO | H9 | 179.9° | 179.9° |
| CAM | CAN | CAQ | H11 | 116.3° | 150.0° |
| CAM | CAN | CAQ | H12 | 3.8° | 30.0° |
| CAP | CAO | CAN | H9 | 180.0° | 179.9° |
| CAP | CAO | CAN | CAQ | 179.8° | 180.0° |
| CBC | CBB | CBA | H19 | 180.0° | 179.9° |
| CBB | CBC | CBD | CAY | 0.2° | 0.6° |
| CBC | CBB | CBA | CAZ | 0.1° | 0.0° |
| CBC | CBB | CBA | H18 | 179.9° | 180.0° |
| CBB | CBC | CBD | H20 | 179.8° | 180.0° |
| CBD | CBC | CBB | CBA | 0.1° | 0.3° |
| CBC | CBD | CAY | H20 | 180.0° | 179.4° |
| CBC | CBD | CAY | CAZ | 0.3° | 0.6° |
| CBC | CBD | CAY | CAU | 179.6° | 179.7° |
| CBD | CBC | CBB | H19 | 179.9° | 179.7° |
| CAO | CAN | CAQ | CAR | 56.0° | 90.0° |
| CAO | CAN | CAM | H8 | 179.7° | 180.0° |
| CAN | CAO | CAP | H10 | 179.8° | 179.9° |
| CAO | CAN | CAQ | H11 | 64.0° | 30.0° |
| CAO | CAN | CAQ | H12 | 175.9° | 150.0° |
| CAN | CAQ | CAR | H11 | 119.9° | 120.0° |
| CAN | CAQ | CAR | H12 | 119.9° | 120.0° |
| CAN | CAQ | CAR | NAS | 87.8° | 180.0° |
| CAQ | CAN | CAM | H8 | 0.0° | 0.0° |
| CAQ | CAN | CAO | H9 | 0.1° | 0.1° |
| CAN | CAQ | H11 | H12 | 120.2° | 120.0° |
| CAN | CAQ | CAR | H13 | 32.4° | 60.0° |
| CAN | CAQ | CAR | H14 | 151.9° | 60.0° |
| CBB | CBA | CAZ | H18 | 180.0° | 180.0° |
| CBB | CBA | CAZ | CAY | 0.2° | 0.0° |
| CBB | CBA | CAZ | H17 | 179.8° | 180.0° |
| CBD | CAY | CAZ | CBA | 0.3° | 0.3° |
| CBD | CAY | CAZ | CAU | 179.4° | 179.7° |
| CBD | CAY | CAU | NAT | 13.8° | 0.0° |
| CBD | CAY | CAU | CAV | 167.1° | 179.7° |
| CBD | CAY | CAZ | H17 | 179.7° | 179.7° |
| CAQ | CAR | NAS | H13 | 120.3° | 120.0° |
| CAQ | CAR | NAS | H14 | 120.3° | 120.0° |
| CAQ | CAR | NAS | NAT | 1.0° | 90.3° |
| CAQ | CAR | NAS | CAX | 179.1° | 90.0° |
| CAR | CAQ | H11 | H12 | 120.2° | 120.0° |
| CAQ | CAR | H13 | H14 | 119.2° | 120.0° |
| CBA | CAZ | CAY | H17 | 180.0° | 180.0° |
| CBA | CAZ | CAY | CAU | 179.6° | 180.0° |
| CAZ | CBA | CBB | H19 | 180.0° | 180.0° |
| CAZ | CAY | CAU | NAT | 165.5° | 179.7° |
| CAZ | CAY | CAU | CAV | 13.6° | 0.0° |
| CAY | CAZ | CBA | H18 | 179.8° | 180.0° |
| CAZ | CAY | CBD | H20 | 179.7° | 180.0° |
| CAY | CAU | NAT | CAV | 179.1° | 179.8° |
| CAY | CAU | NAT | NAS | 179.5° | 179.7° |
| CAY | CAU | CAV | CAW | 179.6° | 180.0° |
| CAY | CAU | CAV | H15 | 0.5° | 0.1° |
| CAU | CAY | CAZ | H17 | 0.4° | 0.0° |
| CAU | CAY | CBD | H20 | 0.4° | 0.3° |
| CAR | NAS | NAT | CAU | 180.0° | 179.7° |
| CAR | NAS | NAT | CAX | 179.8° | 179.8° |
| CAR | NAS | CAX | OBE | 0.1° | 0.1° |
| CAR | NAS | CAX | CAW | 179.9° | 180.0° |
| NAS | CAR | CAQ | H11 | 152.2° | 60.0° |
| NAS | CAR | CAQ | H12 | 32.1° | 60.0° |
| NAS | CAR | H13 | H14 | 119.2° | 120.0° |
| CAU | NAT | NAS | CAX | 0.2° | 0.5° |
| NAT | CAU | CAV | CAW | 0.5° | 0.3° |
| NAT | CAU | CAV | H15 | 179.6° | 179.7° |
| NAS | NAT | CAU | CAV | 0.4° | 0.5° |
| NAT | NAS | CAX | OBE | 179.9° | 179.7° |
| NAT | NAS | CAX | CAW | 0.1° | 0.3° |
| NAT | NAS | CAR | H13 | 121.3° | 149.8° |
| NAT | NAS | CAR | H14 | 119.2° | 29.7° |
| CAU | CAV | CAW | H15 | 180.0° | 180.0° |
| CAU | CAV | CAW | CAX | 0.3° | 0.0° |
| CAU | CAV | CAW | H16 | 179.7° | 179.9° |
| NAS | CAX | CAW | CAV | 0.1° | 0.0° |
| NAS | CAX | OBE | CAW | 180.0° | 180.0° |
| CAX | NAS | CAR | H13 | 58.9° | 30.0° |
| CAX | NAS | CAR | H14 | 60.6° | 150.1° |
| NAS | CAX | CAW | H16 | 179.9° | 179.9° |
| CAV | CAW | CAX | OBE | 179.8° | 180.0° |
| CAV | CAW | CAX | H16 | 180.0° | 179.9° |
| OBE | CAX | CAW | H16 | 0.2° | 0.0° |
| CAX | CAW | CAV | H15 | 179.7° | 180.0° |
| H3 | CAF | H4 | H5 | 120.0° | 119.9° |
| H9 | CAO | CAP | H10 | 0.1° | 0.1° |
| H11 | CAQ | CAR | H13 | 87.5° | 180.0° |
| H11 | CAQ | CAR | H14 | 32.0° | 60.0° |
| H12 | CAQ | CAR | H13 | 152.4° | 60.0° |
| H12 | CAQ | CAR | H14 | 88.2° | 180.0° |
| H15 | CAV | CAW | H16 | 0.3° | 0.0° |
| H17 | CAZ | CBA | H18 | 0.2° | 0.0° |
| H18 | CBA | CBB | H19 | 0.0° | 0.0° |
