2QQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OXT | C | doub | 1.21Å | 1.26Å | |
| C | O | sing | 1.34Å | 1.27Å | |
| C | CA | sing | 1.51Å | 1.58Å | |
| CAA | CAI | trip | 1.17Å | 1.18Å | |
| CAI | CB | sing | 1.47Å | 1.45Å | |
| CB | CA | sing | 1.53Å | 1.55Å | |
| CA | N | sing | 1.46Å | 1.47Å | |
| OAD | CAX | doub | 1.22Å | 1.25Å | |
| CAN | CAP | sing | 1.53Å | 1.54Å | |
| CAN | CAO | sing | 1.53Å | 1.57Å | |
| CAP | NAS | sing | 1.47Å | 1.48Å | |
| N | CAX | sing | 1.35Å | 1.35Å | |
| CAX | NAU | sing | 1.35Å | 1.32Å | |
| CAR | CAO | sing | 1.53Å | 1.56Å | |
| CAR | CBC | sing | 1.53Å | 1.57Å | |
| NAU | CBC | sing | 1.47Å | 1.47Å | |
| OAE | CAY | doub | 1.22Å | 1.24Å | |
| NAS | CAY | sing | 1.35Å | 1.35Å | |
| CBC | CAW | sing | 1.51Å | 1.52Å | |
| CAY | CBA | sing | 1.48Å | 1.59Å | |
| CAW | OAG | doub | 1.21Å | 1.27Å | |
| CAW | OAC | sing | 1.34Å | 1.25Å | |
| CBA | CAM | doub | 1.40Å | 1.43Å | Aromatic |
| CBA | CAL | sing | 1.40Å | 1.40Å | Aromatic |
| CAM | CAK | sing | 1.38Å | 1.44Å | Aromatic |
| CAL | CAJ | doub | 1.38Å | 1.43Å | Aromatic |
| CAK | CAZ | doub | 1.38Å | 1.43Å | Aromatic |
| CAJ | CAZ | sing | 1.38Å | 1.41Å | Aromatic |
| CAZ | IAH | sing | 2.10Å | 2.26Å | |
| CAL | H1 | sing | 1.08Å | 1.08Å | |
| CAJ | H2 | sing | 1.08Å | 1.08Å | |
| CAK | H3 | sing | 1.08Å | 1.08Å | |
| CAM | H4 | sing | 1.08Å | 1.08Å | |
| NAS | H5 | sing | 0.97Å | 1.00Å | |
| CAP | H6 | sing | 1.09Å | 1.10Å | |
| CAP | H7 | sing | 1.09Å | 1.10Å | |
| CAN | H8 | sing | 1.09Å | 1.10Å | |
| CAN | H9 | sing | 1.09Å | 1.10Å | |
| CAO | H10 | sing | 1.09Å | 1.10Å | |
| CAO | H11 | sing | 1.09Å | 1.10Å | |
| CAR | H12 | sing | 1.09Å | 1.10Å | |
| CAR | H13 | sing | 1.09Å | 1.10Å | |
| CBC | H14 | sing | 1.09Å | 1.10Å | |
| OAC | H15 | sing | 0.97Å | 0.95Å | |
| NAU | H16 | sing | 0.97Å | 1.00Å | |
| N | H17 | sing | 0.97Å | 1.00Å | |
| CA | H18 | sing | 1.09Å | 1.10Å | |
| O | H19 | sing | 0.97Å | 0.95Å | |
| CB | H20 | sing | 1.09Å | 1.10Å | |
| CB | H21 | sing | 1.09Å | 1.10Å | |
| CAA | H22 | sing | 1.05Å | 1.06Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OXT | C | O | 123.5° | 120.0° |
| OXT | C | CA | 117.7° | 120.0° |
| O | C | CA | 118.8° | 120.0° |
| C | O | H19 | 109.5° | 117.0° |
| C | CA | CB | 107.9° | 109.5° |
| C | CA | N | 107.3° | 109.5° |
| C | CA | H18 | 108.8° | 109.4° |
| CAA | CAI | CB | 179.5° | 179.9° |
| CAI | CAA | H22 | 180.0° | 179.9° |
| CAI | CB | CA | 117.4° | 109.4° |
| CAI | CB | H20 | 107.5° | 109.5° |
| CAI | CB | H21 | 107.4° | 109.5° |
| CB | CA | N | 113.1° | 109.4° |
| CB | CA | H18 | 109.3° | 109.5° |
| CA | CB | H20 | 107.5° | 109.4° |
| CA | CB | H21 | 107.5° | 109.4° |
| CA | N | CAX | 115.2° | 120.0° |
| CA | N | H17 | 122.4° | 120.0° |
| N | CA | H18 | 110.3° | 109.5° |
| OAD | CAX | N | 120.4° | 120.0° |
| OAD | CAX | NAU | 122.0° | 120.0° |
| CAP | CAN | CAO | 114.8° | 109.5° |
| CAN | CAP | NAS | 112.5° | 109.5° |
| CAN | CAP | H6 | 108.7° | 109.5° |
| CAN | CAP | H7 | 108.7° | 109.5° |
| CAP | CAN | H8 | 108.1° | 109.5° |
| CAP | CAN | H9 | 108.1° | 109.5° |
| CAN | CAO | CAR | 110.6° | 109.5° |
| CAO | CAN | H8 | 108.1° | 109.5° |
| CAO | CAN | H9 | 108.1° | 109.5° |
| CAN | CAO | H10 | 109.2° | 109.5° |
| CAN | CAO | H11 | 109.2° | 109.5° |
| CAP | NAS | CAY | 122.1° | 120.0° |
| CAP | NAS | H5 | 119.0° | 120.0° |
| NAS | CAP | H6 | 108.7° | 109.5° |
| NAS | CAP | H7 | 108.7° | 109.4° |
| N | CAX | NAU | 117.6° | 120.0° |
| CAX | N | H17 | 122.4° | 120.0° |
| CAX | NAU | CBC | 122.7° | 120.0° |
| CAX | NAU | H16 | 118.7° | 120.0° |
| CAO | CAR | CBC | 114.5° | 109.5° |
| CAR | CAO | H10 | 109.2° | 109.5° |
| CAR | CAO | H11 | 109.2° | 109.5° |
| CAO | CAR | H12 | 108.2° | 109.5° |
| CAO | CAR | H13 | 108.2° | 109.5° |
| CAR | CBC | NAU | 106.0° | 109.5° |
| CAR | CBC | CAW | 108.5° | 109.5° |
| CBC | CAR | H12 | 108.2° | 109.4° |
| CBC | CAR | H13 | 108.2° | 109.4° |
| CAR | CBC | H14 | 110.6° | 109.5° |
| NAU | CBC | CAW | 108.2° | 109.4° |
| NAU | CBC | H14 | 112.0° | 109.5° |
| CBC | NAU | H16 | 118.7° | 120.0° |
| OAE | CAY | NAS | 118.2° | 120.0° |
| OAE | CAY | CBA | 119.9° | 120.0° |
| NAS | CAY | CBA | 121.0° | 120.0° |
| CAY | NAS | H5 | 118.9° | 120.0° |
| CBC | CAW | OAG | 118.8° | 120.0° |
| CBC | CAW | OAC | 113.7° | 120.0° |
| CAW | CBC | H14 | 111.3° | 109.4° |
| CAY | CBA | CAM | 125.7° | 120.1° |
| CAY | CBA | CAL | 121.5° | 120.1° |
| OAG | CAW | OAC | 127.5° | 120.0° |
| CAW | OAC | H15 | 109.5° | 117.0° |
| CAM | CBA | CAL | 112.6° | 119.8° |
| CBA | CAM | CAK | 122.2° | 119.9° |
| CBA | CAM | H4 | 118.9° | 120.1° |
| CBA | CAL | CAJ | 124.0° | 119.8° |
| CBA | CAL | H1 | 118.0° | 120.1° |
| CAM | CAK | CAZ | 125.8° | 120.1° |
| CAM | CAK | H3 | 117.1° | 119.9° |
| CAK | CAM | H4 | 118.9° | 120.1° |
| CAL | CAJ | CAZ | 125.5° | 120.1° |
| CAJ | CAL | H1 | 118.0° | 120.1° |
| CAL | CAJ | H2 | 117.2° | 119.9° |
| CAK | CAZ | CAJ | 109.8° | 120.3° |
| CAK | CAZ | IAH | 127.7° | 119.9° |
| CAZ | CAK | H3 | 117.1° | 120.0° |
| CAJ | CAZ | IAH | 122.5° | 119.8° |
| CAZ | CAJ | H2 | 117.2° | 120.0° |
| H6 | CAP | H7 | 109.5° | 109.5° |
| H8 | CAN | H9 | 109.4° | 109.4° |
| H10 | CAO | H11 | 109.5° | 109.5° |
| H12 | CAR | H13 | 109.5° | 109.4° |
| H20 | CB | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OXT | C | O | CA | 178.3° | 180.0° |
| OXT | C | CA | CB | 75.6° | 120.0° |
| OXT | C | CA | N | 162.3° | 0.0° |
| OXT | C | CA | H18 | 42.9° | 120.0° |
| OXT | C | O | H19 | 0.0° | 0.0° |
| O | C | CA | CB | 106.1° | 60.0° |
| O | C | CA | N | 16.1° | 180.0° |
| O | C | CA | H18 | 135.5° | 60.0° |
| C | CA | CB | CAI | 61.1° | 175.0° |
| C | CA | CB | N | 118.5° | 120.0° |
| C | CA | CB | H18 | 118.2° | 120.0° |
| C | CA | N | H18 | 118.4° | 120.0° |
| C | CA | N | CAX | 63.3° | 84.9° |
| C | CA | N | H17 | 116.7° | 94.9° |
| CA | C | O | H19 | 178.3° | 180.0° |
| C | CA | CB | H20 | 177.8° | 65.0° |
| C | CA | CB | H21 | 60.0° | 55.0° |
| CAA | CAI | CB | CA | 178.7° | 163.9° |
| CAA | CAI | CB | H20 | 60.2° | 76.2° |
| CAA | CAI | CB | H21 | 57.5° | 43.9° |
| CAI | CB | CA | H20 | 121.1° | 120.0° |
| CAI | CB | CA | H21 | 121.1° | 120.0° |
| CAI | CB | CA | N | 57.4° | 65.0° |
| CAI | CB | CA | H18 | 179.3° | 55.0° |
| CAI | CB | H20 | H21 | 116.4° | 120.1° |
| CB | CAI | CAA | H22 | 173.9° | 147.8° |
| CB | CA | N | H18 | 122.7° | 120.0° |
| CB | CA | N | CAX | 177.8° | 155.1° |
| CB | CA | N | H17 | 2.2° | 25.1° |
| CA | CB | H20 | H21 | 116.5° | 120.0° |
| CA | N | CAX | OAD | 9.9° | 0.1° |
| CA | N | CAX | H17 | 180.0° | 179.9° |
| CA | N | CAX | NAU | 170.7° | 180.0° |
| N | CA | CB | H20 | 63.7° | 55.0° |
| N | CA | CB | H21 | 178.5° | 175.0° |
| OAD | CAX | N | NAU | 179.3° | 179.9° |
| OAD | CAX | NAU | CBC | 2.0° | 0.0° |
| OAD | CAX | NAU | H16 | 178.0° | 180.0° |
| OAD | CAX | N | H17 | 170.0° | 180.0° |
| CAP | CAN | CAO | H8 | 120.8° | 120.0° |
| CAP | CAN | CAO | H9 | 120.8° | 120.0° |
| CAN | CAP | NAS | H6 | 120.4° | 120.1° |
| CAN | CAP | NAS | H7 | 120.5° | 120.0° |
| CAP | CAN | CAO | CAR | 66.5° | 180.0° |
| CAN | CAP | NAS | CAY | 139.3° | 180.0° |
| CAN | CAP | NAS | H5 | 40.7° | 0.0° |
| CAN | CAP | H6 | H7 | 118.6° | 120.1° |
| CAP | CAN | H8 | H9 | 117.6° | 120.0° |
| CAP | CAN | CAO | H10 | 173.3° | 60.0° |
| CAP | CAN | CAO | H11 | 53.7° | 60.0° |
| CAO | CAN | CAP | NAS | 47.9° | 180.0° |
| CAN | CAO | CAR | H10 | 120.2° | 120.0° |
| CAN | CAO | CAR | H11 | 120.2° | 120.0° |
| CAN | CAO | CAR | CBC | 179.9° | 180.0° |
| CAO | CAN | CAP | H6 | 168.3° | 60.0° |
| CAO | CAN | CAP | H7 | 72.5° | 60.1° |
| CAO | CAN | H8 | H9 | 117.6° | 120.0° |
| CAN | CAO | H10 | H11 | 119.5° | 120.0° |
| CAN | CAO | CAR | H12 | 59.2° | 60.0° |
| CAN | CAO | CAR | H13 | 59.4° | 60.0° |
| CAP | NAS | CAY | OAE | 4.9° | 0.0° |
| CAP | NAS | CAY | H5 | 180.0° | 180.0° |
| CAP | NAS | CAY | CBA | 173.8° | 179.9° |
| NAS | CAP | H6 | H7 | 118.6° | 119.9° |
| NAS | CAP | CAN | H8 | 168.7° | 60.0° |
| NAS | CAP | CAN | H9 | 72.9° | 60.0° |
| N | CAX | NAU | CBC | 177.3° | 180.0° |
| N | CAX | NAU | H16 | 2.7° | 0.1° |
| CAX | N | CA | H18 | 55.1° | 35.1° |
| CAX | NAU | CBC | CAR | 89.5° | 155.0° |
| CAX | NAU | CBC | H16 | 180.0° | 180.0° |
| CAX | NAU | CBC | CAW | 154.2° | 85.0° |
| CAX | NAU | CBC | H14 | 31.2° | 34.9° |
| NAU | CAX | N | H17 | 9.3° | 0.1° |
| CAO | CAR | CBC | H12 | 120.7° | 120.0° |
| CAO | CAR | CBC | H13 | 120.7° | 120.0° |
| CAO | CAR | CBC | NAU | 173.5° | 65.0° |
| CAO | CAR | CBC | CAW | 70.5° | 175.0° |
| CAR | CAO | CAN | H8 | 54.3° | 60.0° |
| CAR | CAO | CAN | H9 | 172.7° | 60.0° |
| CAR | CAO | H10 | H11 | 119.5° | 120.0° |
| CAO | CAR | H12 | H13 | 117.7° | 120.1° |
| CAO | CAR | CBC | H14 | 51.9° | 55.0° |
| CAR | CBC | NAU | CAW | 116.2° | 120.0° |
| CAR | CBC | NAU | H14 | 120.7° | 120.0° |
| CAR | CBC | CAW | H14 | 121.9° | 120.0° |
| CAR | CBC | CAW | OAG | 79.5° | 120.0° |
| CAR | CBC | CAW | OAC | 102.3° | 60.0° |
| CBC | CAR | CAO | H10 | 59.9° | 60.0° |
| CBC | CAR | CAO | H11 | 59.7° | 60.0° |
| CBC | CAR | H12 | H13 | 117.7° | 119.9° |
| CAR | CBC | NAU | H16 | 90.5° | 25.0° |
| NAU | CBC | CAW | H14 | 123.5° | 120.0° |
| NAU | CBC | CAW | OAG | 35.1° | 0.0° |
| NAU | CBC | CAW | OAC | 143.1° | 180.0° |
| NAU | CBC | CAR | H12 | 65.7° | 175.0° |
| NAU | CBC | CAR | H13 | 52.8° | 55.0° |
| OAE | CAY | NAS | CBA | 168.9° | 180.0° |
| OAE | CAY | CBA | CAM | 38.0° | 0.0° |
| OAE | CAY | CBA | CAL | 137.0° | 179.5° |
| OAE | CAY | NAS | H5 | 175.2° | 180.0° |
| NAS | CAY | CBA | CAM | 153.2° | 180.0° |
| NAS | CAY | CBA | CAL | 31.8° | 0.5° |
| CAY | NAS | CAP | H6 | 100.2° | 60.0° |
| CAY | NAS | CAP | H7 | 18.9° | 60.0° |
| CBC | CAW | OAG | OAC | 177.9° | 180.0° |
| CAW | CBC | CAR | H12 | 50.3° | 55.0° |
| CAW | CBC | CAR | H13 | 168.8° | 64.9° |
| CBC | CAW | OAC | H15 | 178.0° | 180.0° |
| CAW | CBC | NAU | H16 | 25.7° | 95.0° |
| CAY | CBA | CAM | CAL | 175.4° | 179.5° |
| CAY | CBA | CAM | CAK | 178.0° | 179.9° |
| CAY | CBA | CAL | CAJ | 177.5° | 180.0° |
| CAY | CBA | CAL | H1 | 2.5° | 0.3° |
| CAY | CBA | CAM | H4 | 2.0° | 0.2° |
| CBA | CAY | NAS | H5 | 6.2° | 0.0° |
| OAG | CAW | CBC | H14 | 158.6° | 120.0° |
| OAG | CAW | OAC | H15 | 0.0° | 0.0° |
| OAC | CAW | CBC | H14 | 19.6° | 60.0° |
| CBA | CAM | CAK | H4 | 180.0° | 179.7° |
| CAM | CBA | CAL | CAJ | 1.9° | 0.5° |
| CBA | CAM | CAK | CAZ | 2.5° | 0.3° |
| CAM | CBA | CAL | H1 | 178.1° | 179.8° |
| CBA | CAM | CAK | H3 | 177.5° | 179.7° |
| CAL | CBA | CAM | CAK | 2.6° | 0.6° |
| CBA | CAL | CAJ | H1 | 180.0° | 179.7° |
| CBA | CAL | CAJ | CAZ | 0.9° | 0.3° |
| CBA | CAL | CAJ | H2 | 179.2° | 179.8° |
| CAL | CBA | CAM | H4 | 177.4° | 179.7° |
| CAM | CAK | CAZ | H3 | 180.0° | 179.9° |
| CAM | CAK | CAZ | CAJ | 1.1° | 0.1° |
| CAM | CAK | CAZ | IAH | 178.6° | 180.0° |
| CAL | CAJ | CAZ | CAK | 0.3° | 0.1° |
| CAL | CAJ | CAZ | H2 | 180.0° | 180.0° |
| CAL | CAJ | CAZ | IAH | 179.5° | 180.0° |
| CAK | CAZ | CAJ | IAH | 179.8° | 179.9° |
| CAK | CAZ | CAJ | H2 | 179.7° | 180.0° |
| CAZ | CAK | CAM | H4 | 177.5° | 180.0° |
| CAZ | CAJ | CAL | H1 | 179.2° | 180.0° |
| CAJ | CAZ | CAK | H3 | 178.9° | 180.0° |
| IAH | CAZ | CAJ | H2 | 0.5° | 0.0° |
| IAH | CAZ | CAK | H3 | 1.4° | 0.0° |
| H1 | CAL | CAJ | H2 | 0.8° | 0.1° |
| H3 | CAK | CAM | H4 | 2.5° | 0.0° |
| H5 | NAS | CAP | H6 | 79.7° | 120.0° |
| H5 | NAS | CAP | H7 | 161.2° | 120.0° |
| H6 | CAP | CAN | H8 | 70.9° | 180.0° |
| H6 | CAP | CAN | H9 | 47.5° | 60.0° |
| H7 | CAP | CAN | H8 | 48.3° | 60.0° |
| H7 | CAP | CAN | H9 | 166.7° | 179.9° |
| H8 | CAN | CAO | H10 | 65.9° | 180.0° |
| H8 | CAN | CAO | H11 | 174.5° | 60.0° |
| H9 | CAN | CAO | H10 | 52.6° | 60.0° |
| H9 | CAN | CAO | H11 | 67.1° | 179.9° |
| H10 | CAO | CAR | H12 | 179.4° | 180.0° |
| H10 | CAO | CAR | H13 | 60.8° | 60.0° |
| H11 | CAO | CAR | H12 | 61.0° | 60.0° |
| H11 | CAO | CAR | H13 | 179.6° | 180.0° |
| H12 | CAR | CBC | H14 | 172.6° | 65.0° |
| H13 | CAR | CBC | H14 | 68.8° | 175.1° |
| H14 | CBC | NAU | H16 | 148.8° | 145.0° |
| H17 | N | CA | H18 | 124.9° | 145.1° |
| H18 | CA | CB | H20 | 59.6° | 175.0° |
| H18 | CA | CB | H21 | 58.1° | 64.9° |
