2QM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAF | CAY | doub | 1.21Å | 1.28Å | |
| CAJ | CBB | doub | 1.39Å | 1.39Å | Aromatic |
| CAJ | CAP | sing | 1.38Å | 1.41Å | Aromatic |
| OAG | CBB | sing | 1.36Å | 1.36Å | |
| CBB | CAI | sing | 1.39Å | 1.39Å | Aromatic |
| CAP | CBE | doub | 1.38Å | 1.40Å | Aromatic |
| CAY | OAB | sing | 1.34Å | 1.27Å | |
| CAY | CBG | sing | 1.51Å | 1.55Å | |
| CAI | CAO | doub | 1.38Å | 1.38Å | Aromatic |
| CBE | CAO | sing | 1.38Å | 1.39Å | Aromatic |
| CBE | CBG | sing | 1.51Å | 1.51Å | |
| CBG | NAW | sing | 1.46Å | 1.47Å | |
| OAC | CAZ | doub | 1.22Å | 1.23Å | |
| NAW | CAZ | sing | 1.35Å | 1.33Å | |
| CAQ | CAS | sing | 1.53Å | 1.51Å | |
| CAQ | CAR | sing | 1.53Å | 1.56Å | |
| CAS | NAU | sing | 1.46Å | 1.47Å | |
| CAZ | N | sing | 1.35Å | 1.34Å | |
| CAR | CB | sing | 1.53Å | 1.49Å | |
| CB | CA | sing | 1.53Å | 1.55Å | |
| N | CA | sing | 1.46Å | 1.47Å | |
| OAD | CBA | doub | 1.22Å | 1.23Å | |
| NAU | CBA | sing | 1.35Å | 1.34Å | |
| CA | C | sing | 1.51Å | 1.54Å | |
| CBA | CBD | sing | 1.48Å | 1.57Å | |
| C | OXT | doub | 1.21Å | 1.29Å | |
| C | O | sing | 1.34Å | 1.25Å | |
| CBD | CAM | doub | 1.40Å | 1.40Å | Aromatic |
| CBD | CAN | sing | 1.40Å | 1.40Å | Aromatic |
| CAM | CAK | sing | 1.38Å | 1.42Å | Aromatic |
| CAN | CAL | doub | 1.38Å | 1.43Å | Aromatic |
| CAK | CBC | doub | 1.38Å | 1.41Å | Aromatic |
| CAL | CBC | sing | 1.38Å | 1.42Å | Aromatic |
| CBC | IAH | sing | 2.10Å | 2.18Å | |
| CAO | H1 | sing | 1.08Å | 1.08Å | |
| CAI | H2 | sing | 1.08Å | 1.08Å | |
| OAG | H3 | sing | 0.97Å | 0.95Å | |
| CAJ | H4 | sing | 1.08Å | 1.08Å | |
| CAP | H5 | sing | 1.08Å | 1.08Å | |
| CBG | H6 | sing | 1.09Å | 1.10Å | |
| OAB | H7 | sing | 0.97Å | 0.95Å | |
| NAW | H8 | sing | 0.97Å | 1.00Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| CA | H10 | sing | 1.09Å | 1.10Å | |
| O | H11 | sing | 0.97Å | 0.95Å | |
| CB | H12 | sing | 1.09Å | 1.10Å | |
| CB | H13 | sing | 1.09Å | 1.10Å | |
| CAR | H14 | sing | 1.09Å | 1.10Å | |
| CAR | H15 | sing | 1.09Å | 1.10Å | |
| CAQ | H16 | sing | 1.09Å | 1.10Å | |
| CAQ | H17 | sing | 1.09Å | 1.10Å | |
| CAS | H18 | sing | 1.09Å | 1.10Å | |
| CAS | H19 | sing | 1.09Å | 1.10Å | |
| NAU | H20 | sing | 0.97Å | 1.00Å | |
| CAM | H21 | sing | 1.08Å | 1.08Å | |
| CAK | H22 | sing | 1.08Å | 1.08Å | |
| CAL | H23 | sing | 1.08Å | 1.08Å | |
| CAN | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAF | CAY | OAB | 124.5° | 120.0° |
| OAF | CAY | CBG | 117.7° | 120.0° |
| CBB | CAJ | CAP | 117.1° | 120.0° |
| CAJ | CBB | OAG | 119.9° | 120.1° |
| CAJ | CBB | CAI | 121.6° | 119.9° |
| CBB | CAJ | H4 | 121.5° | 120.0° |
| CAJ | CAP | CBE | 121.3° | 120.1° |
| CAP | CAJ | H4 | 121.5° | 120.0° |
| CAJ | CAP | H5 | 119.4° | 120.0° |
| OAG | CBB | CAI | 118.6° | 120.0° |
| CBB | OAG | H3 | 109.5° | 114.0° |
| CBB | CAI | CAO | 120.8° | 120.0° |
| CBB | CAI | H2 | 119.6° | 120.0° |
| CAP | CBE | CAO | 120.1° | 120.1° |
| CAP | CBE | CBG | 123.9° | 120.0° |
| CBE | CAP | H5 | 119.4° | 119.9° |
| OAB | CAY | CBG | 117.6° | 120.0° |
| CAY | OAB | H7 | 109.5° | 117.0° |
| CAY | CBG | CBE | 108.5° | 109.5° |
| CAY | CBG | NAW | 107.8° | 109.5° |
| CAY | CBG | H6 | 110.1° | 109.5° |
| CAI | CAO | CBE | 119.1° | 120.1° |
| CAI | CAO | H1 | 120.4° | 120.0° |
| CAO | CAI | H2 | 119.6° | 120.0° |
| CAO | CBE | CBG | 115.9° | 119.9° |
| CBE | CAO | H1 | 120.4° | 120.0° |
| CBE | CBG | NAW | 108.4° | 109.5° |
| CBE | CBG | H6 | 110.7° | 109.5° |
| CBG | NAW | CAZ | 120.3° | 120.1° |
| NAW | CBG | H6 | 111.2° | 109.4° |
| CBG | NAW | H8 | 119.9° | 120.0° |
| OAC | CAZ | NAW | 119.8° | 119.9° |
| OAC | CAZ | N | 123.3° | 120.0° |
| NAW | CAZ | N | 116.4° | 120.0° |
| CAZ | NAW | H8 | 119.8° | 120.0° |
| CAS | CAQ | CAR | 108.5° | 109.5° |
| CAQ | CAS | NAU | 109.2° | 109.4° |
| CAS | CAQ | H16 | 109.7° | 109.4° |
| CAS | CAQ | H17 | 109.7° | 109.5° |
| CAQ | CAS | H18 | 109.5° | 109.4° |
| CAQ | CAS | H19 | 109.5° | 109.5° |
| CAQ | CAR | CB | 109.8° | 109.5° |
| CAQ | CAR | H14 | 109.4° | 109.4° |
| CAQ | CAR | H15 | 109.4° | 109.5° |
| CAR | CAQ | H16 | 109.7° | 109.4° |
| CAR | CAQ | H17 | 109.7° | 109.5° |
| CAS | NAU | CBA | 122.5° | 120.0° |
| NAU | CAS | H18 | 109.5° | 109.5° |
| NAU | CAS | H19 | 109.5° | 109.5° |
| CAS | NAU | H20 | 118.7° | 120.1° |
| CAZ | N | CA | 123.5° | 120.0° |
| CAZ | N | H9 | 118.2° | 120.0° |
| CAR | CB | CA | 113.7° | 109.5° |
| CAR | CB | H12 | 108.4° | 109.5° |
| CAR | CB | H13 | 108.4° | 109.4° |
| CB | CAR | H14 | 109.4° | 109.4° |
| CB | CAR | H15 | 109.4° | 109.5° |
| CB | CA | N | 112.6° | 109.4° |
| CB | CA | C | 109.3° | 109.5° |
| CB | CA | H10 | 108.6° | 109.5° |
| CA | CB | H12 | 108.4° | 109.5° |
| CA | CB | H13 | 108.4° | 109.5° |
| N | CA | C | 108.1° | 109.5° |
| CA | N | H9 | 118.2° | 120.0° |
| N | CA | H10 | 109.6° | 109.5° |
| OAD | CBA | NAU | 120.8° | 120.0° |
| OAD | CBA | CBD | 119.2° | 120.0° |
| NAU | CBA | CBD | 119.5° | 120.0° |
| CBA | NAU | H20 | 118.8° | 119.9° |
| CA | C | OXT | 119.0° | 120.0° |
| CA | C | O | 112.6° | 120.0° |
| C | CA | H10 | 108.7° | 109.4° |
| CBA | CBD | CAM | 121.5° | 120.1° |
| CBA | CBD | CAN | 123.2° | 120.2° |
| OXT | C | O | 128.3° | 120.0° |
| C | O | H11 | 109.5° | 117.1° |
| CAM | CBD | CAN | 115.1° | 119.7° |
| CBD | CAM | CAK | 121.9° | 119.9° |
| CBD | CAM | H21 | 119.0° | 120.1° |
| CBD | CAN | CAL | 122.3° | 119.9° |
| CBD | CAN | H24 | 118.9° | 120.1° |
| CAM | CAK | CBC | 124.5° | 120.1° |
| CAK | CAM | H21 | 119.1° | 120.1° |
| CAM | CAK | H22 | 117.7° | 119.9° |
| CAN | CAL | CBC | 123.8° | 120.1° |
| CAN | CAL | H23 | 118.1° | 119.9° |
| CAL | CAN | H24 | 118.8° | 120.0° |
| CAK | CBC | CAL | 112.4° | 120.3° |
| CAK | CBC | IAH | 124.3° | 119.9° |
| CBC | CAK | H22 | 117.8° | 119.9° |
| CAL | CBC | IAH | 123.3° | 119.9° |
| CBC | CAL | H23 | 118.1° | 119.9° |
| H12 | CB | H13 | 109.5° | 109.4° |
| H14 | CAR | H15 | 109.5° | 109.5° |
| H16 | CAQ | H17 | 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) |
| OAF | CAY | OAB | CBG | 175.4° | 180.0° |
| OAF | CAY | CBG | CBE | 89.5° | 120.0° |
| OAF | CAY | CBG | NAW | 153.3° | 0.0° |
| OAF | CAY | CBG | H6 | 31.8° | 120.0° |
| OAF | CAY | OAB | H7 | 0.0° | 0.0° |
| CBB | CAJ | CAP | H4 | 180.0° | 179.9° |
| CAJ | CBB | OAG | CAI | 179.3° | 180.0° |
| CBB | CAJ | CAP | CBE | 1.4° | 0.2° |
| CAJ | CBB | CAI | CAO | 1.8° | 0.0° |
| CAJ | CBB | CAI | H2 | 178.2° | 179.9° |
| CAJ | CBB | OAG | H3 | 180.0° | 90.0° |
| CBB | CAJ | CAP | H5 | 178.6° | 179.9° |
| CAP | CAJ | CBB | OAG | 179.8° | 180.0° |
| CAP | CAJ | CBB | CAI | 0.9° | 0.0° |
| CAJ | CAP | CBE | H5 | 180.0° | 179.7° |
| CAJ | CAP | CBE | CAO | 2.8° | 0.6° |
| CAJ | CAP | CBE | CBG | 178.2° | 180.0° |
| OAG | CBB | CAI | CAO | 178.9° | 180.0° |
| OAG | CBB | CAI | H2 | 1.1° | 0.1° |
| OAG | CBB | CAJ | H4 | 0.2° | 0.1° |
| CBB | CAI | CAO | H2 | 180.0° | 179.9° |
| CBB | CAI | CAO | CBE | 3.1° | 0.3° |
| CBB | CAI | CAO | H1 | 176.9° | 180.0° |
| CAI | CBB | OAG | H3 | 0.7° | 90.0° |
| CAI | CBB | CAJ | H4 | 179.1° | 180.0° |
| CAP | CBE | CBG | CAY | 32.0° | 100.0° |
| CAP | CBE | CAO | CAI | 3.6° | 0.6° |
| CAP | CBE | CAO | CBG | 175.8° | 179.5° |
| CAP | CBE | CBG | NAW | 84.7° | 140.0° |
| CAP | CBE | CAO | H1 | 176.4° | 179.7° |
| CBE | CAP | CAJ | H4 | 178.6° | 179.7° |
| CAP | CBE | CBG | H6 | 153.0° | 20.0° |
| OAB | CAY | CBG | CBE | 86.2° | 60.0° |
| OAB | CAY | CBG | NAW | 31.0° | 180.0° |
| OAB | CAY | CBG | H6 | 152.5° | 60.0° |
| CAY | CBG | CBE | CAO | 143.6° | 80.5° |
| CAY | CBG | CBE | NAW | 116.8° | 120.0° |
| CAY | CBG | CBE | H6 | 121.0° | 120.0° |
| CAY | CBG | NAW | H6 | 120.8° | 120.0° |
| CAY | CBG | NAW | CAZ | 45.3° | 85.0° |
| CBG | CAY | OAB | H7 | 175.4° | 179.9° |
| CAY | CBG | NAW | H8 | 134.7° | 95.0° |
| CAI | CAO | CBE | H1 | 180.0° | 179.7° |
| CAI | CAO | CBE | CBG | 179.4° | 179.9° |
| CAO | CBE | CBG | NAW | 99.6° | 39.5° |
| CBE | CAO | CAI | H2 | 176.9° | 179.8° |
| CAO | CBE | CAP | H5 | 177.2° | 179.7° |
| CAO | CBE | CBG | H6 | 22.6° | 159.5° |
| CBE | CBG | NAW | H6 | 122.0° | 120.0° |
| CBE | CBG | NAW | CAZ | 162.5° | 155.0° |
| CBG | CBE | CAO | H1 | 0.6° | 0.3° |
| CBG | CBE | CAP | H5 | 1.8° | 0.3° |
| CBE | CBG | NAW | H8 | 17.5° | 25.1° |
| CBG | NAW | CAZ | OAC | 17.5° | 0.1° |
| CBG | NAW | CAZ | H8 | 180.0° | 180.0° |
| CBG | NAW | CAZ | N | 170.1° | 179.9° |
| OAC | CAZ | NAW | N | 172.5° | 179.9° |
| OAC | CAZ | N | CA | 1.3° | 0.1° |
| OAC | CAZ | NAW | H8 | 162.5° | 179.9° |
| OAC | CAZ | N | H9 | 178.7° | 180.0° |
| NAW | CAZ | N | CA | 173.4° | 180.0° |
| CAZ | NAW | CBG | H6 | 75.5° | 35.0° |
| NAW | CAZ | N | H9 | 6.6° | 0.2° |
| CAS | CAQ | CAR | H16 | 119.8° | 119.9° |
| CAS | CAQ | CAR | H17 | 119.8° | 120.0° |
| CAQ | CAS | NAU | H18 | 120.0° | 119.9° |
| CAQ | CAS | NAU | H19 | 120.0° | 120.0° |
| CAS | CAQ | CAR | CB | 162.4° | 180.0° |
| CAQ | CAS | NAU | CBA | 130.1° | 180.0° |
| CAS | CAQ | CAR | H14 | 42.3° | 60.1° |
| CAS | CAQ | CAR | H15 | 77.6° | 60.0° |
| CAS | CAQ | H16 | H17 | 120.5° | 120.0° |
| CAQ | CAS | H18 | H19 | 120.1° | 120.0° |
| CAQ | CAS | NAU | H20 | 49.9° | 0.0° |
| CAR | CAQ | CAS | NAU | 58.4° | 180.0° |
| CAQ | CAR | CB | H14 | 120.0° | 119.9° |
| CAQ | CAR | CB | H15 | 120.1° | 120.0° |
| CAQ | CAR | CB | CA | 176.4° | 179.9° |
| CAQ | CAR | CB | H12 | 63.0° | 60.0° |
| CAQ | CAR | CB | H13 | 55.8° | 59.9° |
| CAQ | CAR | H14 | H15 | 119.8° | 120.0° |
| CAR | CAQ | H16 | H17 | 120.5° | 120.0° |
| CAR | CAQ | CAS | H18 | 178.3° | 60.1° |
| CAR | CAQ | CAS | H19 | 61.6° | 60.0° |
| CAS | NAU | CBA | OAD | 3.5° | 0.1° |
| CAS | NAU | CBA | H20 | 180.0° | 180.0° |
| CAS | NAU | CBA | CBD | 175.6° | 180.0° |
| NAU | CAS | CAQ | H16 | 178.2° | 60.0° |
| NAU | CAS | CAQ | H17 | 61.5° | 60.0° |
| NAU | CAS | H18 | H19 | 120.1° | 120.0° |
| CAZ | N | CA | CB | 75.9° | 155.1° |
| CAZ | N | CA | H9 | 180.0° | 179.8° |
| CAZ | N | CA | C | 163.3° | 84.9° |
| N | CAZ | NAW | H8 | 9.9° | 0.0° |
| CAZ | N | CA | H10 | 45.0° | 35.1° |
| CAR | CB | CA | H12 | 120.6° | 120.0° |
| CAR | CB | CA | H13 | 120.6° | 120.0° |
| CAR | CB | CA | N | 62.9° | 65.0° |
| CAR | CB | CA | C | 57.2° | 175.0° |
| CAR | CB | CA | H10 | 175.6° | 55.0° |
| CAR | CB | H12 | H13 | 118.0° | 119.9° |
| CB | CAR | H14 | H15 | 119.8° | 120.0° |
| CB | CAR | CAQ | H16 | 77.8° | 60.0° |
| CB | CAR | CAQ | H17 | 42.5° | 60.0° |
| CB | CA | N | C | 120.8° | 120.0° |
| CB | CA | N | H10 | 120.9° | 120.0° |
| CB | CA | C | H10 | 118.3° | 120.0° |
| CB | CA | C | OXT | 99.5° | 120.0° |
| CB | CA | C | O | 82.8° | 60.0° |
| CB | CA | N | H9 | 104.1° | 25.1° |
| CA | CB | H12 | H13 | 118.1° | 120.0° |
| CA | CB | CAR | H14 | 56.4° | 60.0° |
| CA | CB | CAR | H15 | 63.5° | 60.0° |
| N | CA | C | H10 | 118.9° | 120.0° |
| N | CA | C | OXT | 23.3° | 0.0° |
| N | CA | C | O | 154.4° | 180.0° |
| N | CA | CB | H12 | 57.7° | 55.0° |
| N | CA | CB | H13 | 176.5° | 175.0° |
| OAD | CBA | NAU | CBD | 172.0° | 179.9° |
| OAD | CBA | CBD | CAM | 36.3° | 0.0° |
| OAD | CBA | CBD | CAN | 138.4° | 179.7° |
| OAD | CBA | NAU | H20 | 176.5° | 180.0° |
| NAU | CBA | CBD | CAM | 151.6° | 180.0° |
| NAU | CBA | CBD | CAN | 33.8° | 0.3° |
| CBA | NAU | CAS | H18 | 109.9° | 60.0° |
| CBA | NAU | CAS | H19 | 10.1° | 60.0° |
| CA | C | OXT | O | 177.3° | 180.0° |
| C | CA | N | H9 | 16.7° | 94.9° |
| CA | C | O | H11 | 177.4° | 180.0° |
| C | CA | CB | H12 | 177.8° | 65.0° |
| C | CA | CB | H13 | 63.4° | 55.0° |
| CBA | CBD | CAM | CAN | 175.1° | 179.7° |
| CBA | CBD | CAM | CAK | 178.4° | 180.0° |
| CBA | CBD | CAN | CAL | 176.4° | 179.7° |
| CBD | CBA | NAU | H20 | 4.4° | 0.0° |
| CBA | CBD | CAM | H21 | 1.6° | 0.0° |
| CBA | CBD | CAN | H24 | 3.6° | 0.0° |
| OXT | C | CA | H10 | 142.2° | 120.0° |
| OXT | C | O | H11 | 0.0° | 0.1° |
| O | C | CA | H10 | 35.5° | 60.0° |
| CBD | CAM | CAK | H21 | 180.0° | 179.9° |
| CAM | CBD | CAN | CAL | 1.4° | 0.6° |
| CBD | CAM | CAK | CBC | 3.3° | 0.1° |
| CBD | CAM | CAK | H22 | 176.7° | 180.0° |
| CAM | CBD | CAN | H24 | 178.6° | 179.7° |
| CAN | CBD | CAM | CAK | 3.3° | 0.3° |
| CBD | CAN | CAL | H24 | 180.0° | 179.6° |
| CBD | CAN | CAL | CBC | 0.7° | 0.7° |
| CAN | CBD | CAM | H21 | 176.7° | 179.7° |
| CBD | CAN | CAL | H23 | 179.3° | 179.7° |
| CAM | CAK | CBC | H22 | 180.0° | 180.0° |
| CAM | CAK | CBC | CAL | 1.1° | 0.0° |
| CAM | CAK | CBC | IAH | 178.5° | 180.0° |
| CAN | CAL | CBC | CAK | 0.9° | 0.3° |
| CAN | CAL | CBC | H23 | 180.0° | 179.7° |
| CAN | CAL | CBC | IAH | 179.6° | 179.7° |
| CAK | CBC | CAL | IAH | 179.5° | 180.0° |
| CBC | CAK | CAM | H21 | 176.7° | 180.0° |
| CAK | CBC | CAL | H23 | 179.1° | 180.0° |
| CAL | CBC | CAK | H22 | 179.0° | 180.0° |
| CBC | CAL | CAN | H24 | 179.3° | 179.7° |
| IAH | CBC | CAK | H22 | 1.5° | 0.0° |
| IAH | CBC | CAL | H23 | 0.4° | 0.0° |
| H1 | CAO | CAI | H2 | 3.1° | 0.1° |
| H4 | CAJ | CAP | H5 | 1.4° | 0.0° |
| H6 | CBG | NAW | H8 | 104.5° | 145.1° |
| H9 | N | CA | H10 | 135.0° | 145.1° |
| H10 | CA | CB | H12 | 63.8° | 175.0° |
| H10 | CA | CB | H13 | 55.0° | 65.0° |
| H12 | CB | CAR | H14 | 177.0° | 179.9° |
| H12 | CB | CAR | H15 | 57.1° | 60.0° |
| H13 | CB | CAR | H14 | 64.2° | 60.0° |
| H13 | CB | CAR | H15 | 175.9° | 180.0° |
| H14 | CAR | CAQ | H16 | 162.2° | 180.0° |
| H14 | CAR | CAQ | H17 | 77.5° | 60.0° |
| H15 | CAR | CAQ | H16 | 42.3° | 60.0° |
| H15 | CAR | CAQ | H17 | 162.6° | 180.0° |
| H16 | CAQ | CAS | H18 | 61.8° | 180.0° |
| H16 | CAQ | CAS | H19 | 58.2° | 60.0° |
| H17 | CAQ | CAS | H18 | 58.5° | 60.0° |
| H17 | CAQ | CAS | H19 | 178.6° | 180.0° |
| H18 | CAS | NAU | H20 | 70.1° | 120.0° |
| H19 | CAS | NAU | H20 | 169.9° | 120.0° |
| H21 | CAM | CAK | H22 | 3.3° | 0.0° |
| H23 | CAL | CAN | H24 | 0.7° | 0.0° |
