2DK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAQ | CAA | sing | 1.43Å | 1.46Å | |
| OAQ | CAU | sing | 1.36Å | 1.37Å | |
| CAG | CAU | doub | 1.39Å | 1.44Å | Aromatic |
| CAG | CAH | sing | 1.38Å | 1.35Å | Aromatic |
| CAU | CAI | sing | 1.38Å | 1.46Å | Aromatic |
| CAH | CAX | doub | 1.39Å | 1.38Å | Aromatic |
| CAI | CAW | doub | 1.40Å | 1.37Å | Aromatic |
| CAX | CAW | sing | 1.41Å | 1.38Å | Aromatic |
| CAX | N | sing | 1.38Å | 1.39Å | Aromatic |
| CAW | CAJ | sing | 1.42Å | 1.39Å | Aromatic |
| N | CA | sing | 1.46Å | 1.48Å | |
| N | CAV | sing | 1.38Å | 1.37Å | Aromatic |
| CA | C | sing | 1.51Å | 1.50Å | |
| OXT | C | doub | 1.21Å | 1.23Å | |
| C | O | sing | 1.34Å | 1.26Å | |
| CAJ | CAV | doub | 1.36Å | 1.37Å | Aromatic |
| CAV | CAT | sing | 1.47Å | 1.41Å | |
| CAT | NAP | sing | 1.35Å | 1.39Å | |
| CAT | OAC | doub | 1.22Å | 1.25Å | |
| NAP | SBA | sing | 1.66Å | 1.69Å | |
| CAM | NAY | sing | 1.47Å | 1.46Å | |
| CAM | CAK | sing | 1.53Å | 1.51Å | |
| CAN | NAY | sing | 1.47Å | 1.50Å | |
| CAN | CAL | sing | 1.53Å | 1.53Å | |
| OAR | CAL | sing | 1.43Å | 1.50Å | |
| OAR | CAK | sing | 1.43Å | 1.47Å | |
| SBA | NAY | sing | 1.66Å | 1.63Å | |
| SBA | OAD | doub | 1.42Å | 1.53Å | |
| SBA | OAE | doub | 1.42Å | 1.54Å | |
| O | H1 | sing | 0.97Å | 0.95Å | |
| CA | H2 | sing | 1.09Å | 1.10Å | |
| CA | H3 | sing | 1.09Å | 1.10Å | |
| CAH | H4 | sing | 1.08Å | 1.08Å | |
| CAG | H5 | sing | 1.08Å | 1.08Å | |
| CAA | H6 | sing | 1.09Å | 1.10Å | |
| CAA | H7 | sing | 1.09Å | 1.10Å | |
| CAA | H8 | sing | 1.09Å | 1.10Å | |
| CAI | H9 | sing | 1.08Å | 1.08Å | |
| CAJ | H10 | sing | 1.08Å | 1.08Å | |
| NAP | H11 | sing | 0.97Å | 1.00Å | |
| CAM | H12 | sing | 1.09Å | 1.10Å | |
| CAM | H13 | sing | 1.09Å | 1.10Å | |
| CAK | H14 | sing | 1.09Å | 1.10Å | |
| CAK | H15 | sing | 1.09Å | 1.10Å | |
| CAL | H16 | sing | 1.09Å | 1.10Å | |
| CAL | H17 | sing | 1.09Å | 1.10Å | |
| CAN | H18 | sing | 1.09Å | 1.10Å | |
| CAN | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | OAQ | CAU | 116.0° | 117.0° |
| OAQ | CAA | H6 | 109.5° | 109.5° |
| OAQ | CAA | H7 | 109.4° | 109.5° |
| OAQ | CAA | H8 | 109.5° | 109.5° |
| OAQ | CAU | CAG | 118.6° | 119.8° |
| OAQ | CAU | CAI | 124.6° | 119.8° |
| CAU | CAG | CAH | 120.5° | 120.6° |
| CAG | CAU | CAI | 116.7° | 120.4° |
| CAU | CAG | H5 | 119.7° | 119.7° |
| CAG | CAH | CAX | 121.7° | 120.0° |
| CAG | CAH | H4 | 119.2° | 120.0° |
| CAH | CAG | H5 | 119.7° | 119.7° |
| CAU | CAI | CAW | 118.5° | 119.6° |
| CAU | CAI | H9 | 120.7° | 120.2° |
| CAH | CAX | CAW | 119.6° | 119.6° |
| CAH | CAX | N | 130.7° | 133.0° |
| CAX | CAH | H4 | 119.2° | 120.0° |
| CAI | CAW | CAX | 122.3° | 119.8° |
| CAI | CAW | CAJ | 133.0° | 133.3° |
| CAW | CAI | H9 | 120.8° | 120.2° |
| CAW | CAX | N | 109.4° | 107.4° |
| CAX | CAW | CAJ | 104.6° | 107.0° |
| CAX | N | CA | 124.1° | 125.6° |
| CAX | N | CAV | 108.3° | 108.8° |
| CAW | CAJ | CAV | 111.4° | 107.7° |
| CAW | CAJ | H10 | 124.3° | 126.1° |
| CA | N | CAV | 126.7° | 125.6° |
| N | CA | C | 121.1° | 109.5° |
| N | CA | H2 | 106.5° | 109.5° |
| N | CA | H3 | 106.5° | 109.5° |
| N | CAV | CAJ | 105.9° | 109.1° |
| N | CAV | CAT | 130.1° | 125.4° |
| CA | C | OXT | 111.3° | 120.0° |
| CA | C | O | 117.3° | 120.0° |
| C | CA | H2 | 106.5° | 109.5° |
| C | CA | H3 | 106.5° | 109.4° |
| OXT | C | O | 131.2° | 120.0° |
| C | O | H1 | 109.5° | 117.0° |
| CAJ | CAV | CAT | 123.2° | 125.4° |
| CAV | CAJ | H10 | 124.3° | 126.1° |
| CAV | CAT | NAP | 118.8° | 120.0° |
| CAV | CAT | OAC | 120.7° | 120.0° |
| NAP | CAT | OAC | 115.8° | 120.0° |
| CAT | NAP | SBA | 120.3° | 120.0° |
| CAT | NAP | H11 | 119.8° | 120.0° |
| NAP | SBA | NAY | 109.4° | 107.2° |
| NAP | SBA | OAD | 111.7° | 106.4° |
| NAP | SBA | OAE | 112.8° | 106.4° |
| SBA | NAP | H11 | 119.8° | 120.1° |
| NAY | CAM | CAK | 105.6° | 108.4° |
| CAM | NAY | CAN | 112.7° | 118.1° |
| CAM | NAY | SBA | 113.6° | 121.0° |
| NAY | CAM | H12 | 110.4° | 109.7° |
| NAY | CAM | H13 | 110.4° | 109.7° |
| CAM | CAK | OAR | 102.5° | 109.2° |
| CAK | CAM | H12 | 110.4° | 109.7° |
| CAK | CAM | H13 | 110.4° | 109.7° |
| CAM | CAK | H14 | 111.2° | 109.5° |
| CAM | CAK | H15 | 111.2° | 109.5° |
| NAY | CAN | CAL | 107.3° | 108.6° |
| CAN | NAY | SBA | 114.8° | 120.9° |
| NAY | CAN | H18 | 110.0° | 109.7° |
| NAY | CAN | H19 | 110.0° | 109.7° |
| CAN | CAL | OAR | 109.1° | 109.3° |
| CAN | CAL | H16 | 109.6° | 109.6° |
| CAN | CAL | H17 | 109.6° | 109.4° |
| CAL | CAN | H18 | 110.0° | 109.6° |
| CAL | CAN | H19 | 110.0° | 109.6° |
| CAL | OAR | CAK | 107.7° | 114.1° |
| OAR | CAL | H16 | 109.6° | 109.5° |
| OAR | CAL | H17 | 109.6° | 109.5° |
| OAR | CAK | H14 | 111.2° | 109.5° |
| OAR | CAK | H15 | 111.2° | 109.6° |
| NAY | SBA | OAD | 110.9° | 106.4° |
| NAY | SBA | OAE | 107.8° | 106.4° |
| OAD | SBA | OAE | 104.2° | 123.2° |
| H2 | CA | H3 | 109.4° | 109.5° |
| H6 | CAA | H7 | 109.5° | 109.4° |
| H6 | CAA | H8 | 109.5° | 109.5° |
| H7 | CAA | H8 | 109.5° | 109.4° |
| H12 | CAM | H13 | 109.5° | 109.7° |
| H14 | CAK | H15 | 109.5° | 109.5° |
| H16 | CAL | H17 | 109.5° | 109.6° |
| H18 | CAN | H19 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | OAQ | CAU | CAG | 154.1° | 0.0° |
| CAA | OAQ | CAU | CAI | 29.5° | 180.0° |
| OAQ | CAA | H6 | H7 | 120.0° | 120.0° |
| OAQ | CAA | H6 | H8 | 120.0° | 120.0° |
| OAQ | CAA | H7 | H8 | 120.0° | 120.0° |
| OAQ | CAU | CAG | CAI | 176.7° | 180.0° |
| OAQ | CAU | CAG | CAH | 175.4° | 179.9° |
| OAQ | CAU | CAI | CAW | 175.1° | 179.9° |
| OAQ | CAU | CAG | H5 | 4.6° | 0.0° |
| CAU | OAQ | CAA | H6 | 180.0° | 60.0° |
| CAU | OAQ | CAA | H7 | 60.0° | 60.0° |
| CAU | OAQ | CAA | H8 | 60.0° | 180.0° |
| OAQ | CAU | CAI | H9 | 4.9° | 0.0° |
| CAU | CAG | CAH | H5 | 180.0° | 179.9° |
| CAU | CAG | CAH | CAX | 2.4° | 0.1° |
| CAG | CAU | CAI | CAW | 8.4° | 0.1° |
| CAU | CAG | CAH | H4 | 177.6° | 180.0° |
| CAG | CAU | CAI | H9 | 171.5° | 180.0° |
| CAH | CAG | CAU | CAI | 7.9° | 0.1° |
| CAG | CAH | CAX | H4 | 180.0° | 180.0° |
| CAG | CAH | CAX | CAW | 2.7° | 0.0° |
| CAG | CAH | CAX | N | 175.8° | 179.9° |
| CAU | CAI | CAW | H9 | 180.0° | 180.0° |
| CAU | CAI | CAW | CAX | 3.8° | 0.0° |
| CAU | CAI | CAW | CAJ | 174.1° | 179.9° |
| CAI | CAU | CAG | H5 | 172.1° | 180.0° |
| CAH | CAX | CAW | CAI | 1.9° | 0.0° |
| CAH | CAX | CAW | N | 174.5° | 179.9° |
| CAH | CAX | CAW | CAJ | 179.7° | 180.0° |
| CAH | CAX | N | CA | 13.3° | 0.1° |
| CAH | CAX | N | CAV | 177.0° | 179.8° |
| CAX | CAH | CAG | H5 | 177.6° | 180.0° |
| CAI | CAW | CAX | CAJ | 178.4° | 180.0° |
| CAI | CAW | CAX | N | 176.4° | 179.9° |
| CAI | CAW | CAJ | CAV | 176.5° | 179.8° |
| CAI | CAW | CAJ | H10 | 3.6° | 0.0° |
| CAW | CAX | N | CA | 173.1° | 180.0° |
| CAW | CAX | N | CAV | 3.3° | 0.3° |
| CAX | CAW | CAJ | CAV | 5.4° | 0.2° |
| CAW | CAX | CAH | H4 | 177.3° | 180.0° |
| CAX | CAW | CAI | H9 | 176.2° | 180.0° |
| CAX | CAW | CAJ | H10 | 174.6° | 180.0° |
| N | CAX | CAW | CAJ | 5.2° | 0.0° |
| CAX | N | CA | CAV | 167.9° | 179.6° |
| CAX | N | CA | C | 103.2° | 94.7° |
| CAX | N | CAV | CAJ | 0.1° | 0.5° |
| CAX | N | CAV | CAT | 170.1° | 179.7° |
| CAX | N | CA | H2 | 135.1° | 145.3° |
| CAX | N | CA | H3 | 18.4° | 25.2° |
| N | CAX | CAH | H4 | 4.2° | 0.1° |
| CAW | CAJ | CAV | N | 3.5° | 0.4° |
| CAW | CAJ | CAV | H10 | 180.0° | 179.8° |
| CAW | CAJ | CAV | CAT | 174.3° | 179.7° |
| CAJ | CAW | CAI | H9 | 5.9° | 0.0° |
| N | CA | C | H2 | 121.6° | 120.0° |
| N | CA | C | H3 | 121.6° | 120.0° |
| N | CA | C | OXT | 174.6° | 0.0° |
| N | CA | C | O | 1.3° | 180.0° |
| CA | N | CAV | CAJ | 169.4° | 179.9° |
| CA | N | CAV | CAT | 0.6° | 0.0° |
| N | CA | H2 | H3 | 114.7° | 120.0° |
| CAV | N | CA | C | 88.9° | 84.9° |
| N | CAV | CAJ | CAT | 170.8° | 179.9° |
| N | CAV | CAT | NAP | 10.6° | 175.2° |
| N | CAV | CAT | OAC | 165.2° | 4.8° |
| CAV | N | CA | H2 | 32.8° | 35.1° |
| CAV | N | CA | H3 | 149.5° | 155.1° |
| N | CAV | CAJ | H10 | 176.5° | 179.8° |
| CA | C | OXT | O | 175.2° | 180.0° |
| CA | C | O | H1 | 175.0° | 180.0° |
| C | CA | H2 | H3 | 114.8° | 120.0° |
| OXT | C | O | H1 | 0.0° | 0.0° |
| OXT | C | CA | H2 | 63.8° | 120.0° |
| OXT | C | CA | H3 | 53.0° | 120.0° |
| O | C | CA | H2 | 120.3° | 60.0° |
| O | C | CA | H3 | 123.0° | 60.0° |
| CAJ | CAV | CAT | NAP | 157.9° | 5.0° |
| CAJ | CAV | CAT | OAC | 3.2° | 175.0° |
| CAV | CAT | NAP | OAC | 155.9° | 180.0° |
| CAV | CAT | NAP | SBA | 169.3° | 174.9° |
| CAT | CAV | CAJ | H10 | 5.7° | 0.1° |
| CAV | CAT | NAP | H11 | 10.7° | 5.1° |
| CAT | NAP | SBA | H11 | 180.0° | 180.0° |
| CAT | NAP | SBA | NAY | 173.2° | 65.0° |
| CAT | NAP | SBA | OAD | 63.7° | 178.5° |
| CAT | NAP | SBA | OAE | 53.2° | 48.5° |
| OAC | CAT | NAP | SBA | 13.4° | 5.1° |
| OAC | CAT | NAP | H11 | 166.5° | 174.9° |
| NAP | SBA | NAY | CAM | 55.1° | 90.0° |
| NAP | SBA | NAY | CAN | 76.6° | 90.3° |
| NAP | SBA | NAY | OAD | 123.7° | 113.5° |
| NAP | SBA | NAY | OAE | 123.0° | 113.6° |
| NAP | SBA | OAD | OAE | 122.0° | 123.0° |
| NAY | CAM | CAK | H12 | 119.4° | 119.7° |
| NAY | CAM | CAK | H13 | 119.4° | 119.7° |
| CAM | NAY | CAN | SBA | 132.1° | 179.7° |
| CAM | NAY | CAN | CAL | 55.0° | 50.2° |
| NAY | CAM | CAK | OAR | 71.5° | 52.3° |
| CAM | NAY | SBA | OAD | 178.7° | 23.5° |
| CAM | NAY | SBA | OAE | 67.9° | 156.5° |
| NAY | CAM | H12 | H13 | 121.8° | 120.5° |
| NAY | CAM | CAK | H14 | 169.6° | 172.2° |
| NAY | CAM | CAK | H15 | 47.4° | 67.7° |
| CAM | NAY | CAN | H18 | 174.7° | 170.0° |
| CAM | NAY | CAN | H19 | 64.6° | 69.4° |
| CAK | CAM | NAY | CAN | 65.4° | 50.3° |
| CAM | CAK | OAR | CAL | 72.8° | 62.6° |
| CAM | CAK | OAR | H14 | 118.9° | 119.9° |
| CAM | CAK | OAR | H15 | 118.9° | 120.0° |
| CAK | CAM | NAY | SBA | 161.9° | 129.4° |
| CAK | CAM | H12 | H13 | 121.7° | 120.5° |
| CAM | CAK | H14 | H15 | 123.2° | 120.1° |
| NAY | CAN | CAL | H18 | 119.7° | 119.8° |
| NAY | CAN | CAL | H19 | 119.7° | 119.7° |
| NAY | CAN | CAL | OAR | 52.6° | 52.1° |
| CAN | NAY | SBA | OAD | 47.1° | 156.2° |
| CAN | NAY | SBA | OAE | 160.4° | 23.3° |
| CAN | NAY | CAM | H12 | 54.0° | 69.4° |
| CAN | NAY | CAM | H13 | 175.2° | 170.0° |
| NAY | CAN | CAL | H16 | 67.3° | 172.0° |
| NAY | CAN | CAL | H17 | 172.5° | 67.8° |
| NAY | CAN | H18 | H19 | 121.0° | 120.5° |
| CAN | CAL | OAR | H16 | 119.9° | 120.0° |
| CAN | CAL | OAR | H17 | 119.9° | 119.8° |
| CAN | CAL | OAR | CAK | 65.0° | 62.5° |
| CAL | CAN | NAY | SBA | 172.9° | 129.5° |
| CAN | CAL | H16 | H17 | 120.2° | 120.1° |
| CAL | CAN | H18 | H19 | 121.0° | 120.3° |
| CAL | OAR | CAK | H14 | 168.3° | 177.5° |
| CAL | OAR | CAK | H15 | 46.1° | 57.3° |
| OAR | CAL | H16 | H17 | 120.2° | 120.1° |
| OAR | CAL | CAN | H18 | 172.3° | 171.9° |
| OAR | CAL | CAN | H19 | 67.1° | 67.7° |
| OAR | CAK | CAM | H12 | 47.9° | 67.4° |
| OAR | CAK | CAM | H13 | 169.1° | 172.0° |
| OAR | CAK | H14 | H15 | 123.2° | 120.2° |
| CAK | OAR | CAL | H16 | 54.9° | 177.5° |
| CAK | OAR | CAL | H17 | 175.0° | 57.3° |
| NAY | SBA | OAD | OAE | 115.7° | 122.9° |
| NAY | SBA | NAP | H11 | 6.9° | 115.0° |
| SBA | NAY | CAM | H12 | 78.7° | 110.8° |
| SBA | NAY | CAM | H13 | 42.5° | 9.7° |
| SBA | NAY | CAN | H18 | 53.2° | 9.7° |
| SBA | NAY | CAN | H19 | 67.5° | 110.8° |
| OAD | SBA | NAP | H11 | 116.3° | 1.5° |
| OAE | SBA | NAP | H11 | 126.8° | 131.5° |
| H4 | CAH | CAG | H5 | 2.4° | 0.0° |
| H6 | CAA | H7 | H8 | 120.0° | 120.0° |
| H12 | CAM | CAK | H14 | 70.9° | 52.5° |
| H12 | CAM | CAK | H15 | 166.8° | 172.6° |
| H13 | CAM | CAK | H14 | 50.3° | 68.1° |
| H13 | CAM | CAK | H15 | 72.0° | 52.0° |
| H16 | CAL | CAN | H18 | 52.4° | 68.2° |
| H16 | CAL | CAN | H19 | 173.0° | 52.3° |
| H17 | CAL | CAN | H18 | 67.8° | 52.0° |
| H17 | CAL | CAN | H19 | 52.9° | 172.4° |
