DV2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAT | sing | 1.51Å | 1.53Å | |
| CAT | OAD | doub | 1.21Å | 1.23Å | |
| CAT | N | sing | 1.35Å | 1.35Å | |
| N | CA | sing | 1.46Å | 1.47Å | |
| CB | CA | sing | 1.53Å | 1.53Å | |
| CA | C | sing | 1.51Å | 1.54Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| C | NBD | sing | 1.35Å | 1.35Å | |
| CAO | NBD | sing | 1.47Å | 1.50Å | |
| CAO | CBA | sing | 1.55Å | 1.51Å | |
| NBD | CBC | sing | 1.47Å | 1.52Å | |
| OAF | CBA | sing | 1.43Å | 1.44Å | |
| CBA | CAN | sing | 1.55Å | 1.50Å | |
| CBC | CAV | sing | 1.51Å | 1.42Å | |
| CBC | CAN | sing | 1.54Å | 1.54Å | |
| SAG | CAV | doub | 1.60Å | 1.70Å | |
| CAV | NAQ | sing | 1.35Å | 1.35Å | |
| NAQ | CAM | sing | 1.46Å | 1.46Å | |
| CAM | CAX | sing | 1.51Å | 1.42Å | |
| CAX | CAI | doub | 1.38Å | 1.41Å | Aromatic |
| CAX | CAH | sing | 1.38Å | 1.41Å | Aromatic |
| CAI | CAK | sing | 1.38Å | 1.40Å | Aromatic |
| CAH | CAJ | doub | 1.38Å | 1.40Å | Aromatic |
| CAK | CAY | doub | 1.40Å | 1.40Å | Aromatic |
| CAJ | CAY | sing | 1.40Å | 1.40Å | Aromatic |
| CAY | CAZ | sing | 1.48Å | 1.35Å | |
| CAZ | SAS | sing | 1.76Å | 1.67Å | Aromatic |
| CAZ | CAW | doub | 1.35Å | 1.35Å | Aromatic |
| SAS | CAL | sing | 1.71Å | 1.66Å | Aromatic |
| CAW | CAB | sing | 1.51Å | 1.54Å | |
| CAW | NAP | sing | 1.31Å | 1.35Å | Aromatic |
| CAL | NAP | doub | 1.29Å | 1.34Å | Aromatic |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| CA | H5 | sing | 1.09Å | 1.10Å | |
| CB | H6 | sing | 1.09Å | 1.10Å | |
| CB | H7 | sing | 1.09Å | 1.10Å | |
| CB | H8 | sing | 1.09Å | 1.10Å | |
| CAO | H9 | sing | 1.09Å | 1.10Å | |
| CAO | H10 | sing | 1.09Å | 1.10Å | |
| CBA | H11 | sing | 1.09Å | 1.10Å | |
| OAF | H12 | sing | 0.97Å | 0.95Å | |
| CAN | H13 | sing | 1.09Å | 1.10Å | |
| CAN | H14 | sing | 1.09Å | 1.10Å | |
| CBC | H15 | sing | 1.09Å | 1.10Å | |
| NAQ | H16 | sing | 0.97Å | 1.00Å | |
| CAM | H17 | sing | 1.09Å | 1.10Å | |
| CAM | H18 | sing | 1.09Å | 1.10Å | |
| CAI | H19 | sing | 1.08Å | 1.08Å | |
| CAK | H20 | sing | 1.08Å | 1.08Å | |
| CAH | H21 | sing | 1.08Å | 1.08Å | |
| CAJ | H22 | sing | 1.08Å | 1.08Å | |
| CAL | H23 | sing | 1.08Å | 1.08Å | |
| CAB | H24 | sing | 1.09Å | 1.10Å | |
| CAB | H25 | sing | 1.09Å | 1.10Å | |
| CAB | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | CAT | OAD | 120.4° | 120.0° |
| CAA | CAT | N | 114.7° | 120.0° |
| CAT | CAA | H1 | 109.5° | 109.5° |
| CAT | CAA | H2 | 109.5° | 109.5° |
| CAT | CAA | H3 | 109.4° | 109.5° |
| OAD | CAT | N | 124.9° | 120.0° |
| CAT | N | CA | 122.5° | 120.0° |
| CAT | N | H4 | 118.8° | 120.0° |
| N | CA | CB | 109.2° | 109.5° |
| N | CA | C | 110.7° | 109.5° |
| CA | N | H4 | 118.8° | 120.0° |
| N | CA | H5 | 110.1° | 109.5° |
| CB | CA | C | 108.3° | 109.5° |
| CB | CA | H5 | 109.3° | 109.5° |
| CA | CB | H6 | 109.5° | 109.5° |
| CA | CB | H7 | 109.5° | 109.5° |
| CA | CB | H8 | 109.5° | 109.5° |
| CA | C | O | 120.0° | 120.1° |
| CA | C | NBD | 117.2° | 120.0° |
| C | CA | H5 | 109.1° | 109.4° |
| O | C | NBD | 122.6° | 119.9° |
| C | NBD | CAO | 129.6° | 125.6° |
| C | NBD | CBC | 123.2° | 125.7° |
| NBD | CAO | CBA | 104.8° | 104.8° |
| CAO | NBD | CBC | 107.0° | 108.7° |
| NBD | CAO | H9 | 110.6° | 110.4° |
| NBD | CAO | H10 | 110.6° | 110.4° |
| CAO | CBA | OAF | 110.2° | 111.0° |
| CAO | CBA | CAN | 103.3° | 101.5° |
| CBA | CAO | H9 | 110.6° | 110.3° |
| CBA | CAO | H10 | 110.6° | 110.4° |
| CAO | CBA | H11 | 110.8° | 111.0° |
| NBD | CBC | CAV | 117.3° | 109.9° |
| NBD | CBC | CAN | 105.3° | 107.3° |
| NBD | CBC | H15 | 108.3° | 109.9° |
| OAF | CBA | CAN | 109.6° | 111.0° |
| OAF | CBA | H11 | 111.9° | 110.9° |
| CBA | OAF | H12 | 109.5° | 114.0° |
| CBA | CAN | CBC | 104.9° | 103.0° |
| CAN | CBA | H11 | 110.9° | 111.0° |
| CBA | CAN | H13 | 110.6° | 110.7° |
| CBA | CAN | H14 | 110.6° | 110.7° |
| CAV | CBC | CAN | 107.8° | 109.9° |
| CBC | CAV | SAG | 120.5° | 120.0° |
| CBC | CAV | NAQ | 115.5° | 120.0° |
| CAV | CBC | H15 | 109.7° | 109.9° |
| CBC | CAN | H13 | 110.6° | 110.8° |
| CBC | CAN | H14 | 110.6° | 110.7° |
| CAN | CBC | H15 | 108.1° | 109.9° |
| SAG | CAV | NAQ | 123.7° | 120.0° |
| CAV | NAQ | CAM | 125.8° | 120.0° |
| CAV | NAQ | H16 | 117.1° | 120.0° |
| NAQ | CAM | CAX | 109.9° | 109.5° |
| CAM | NAQ | H16 | 117.1° | 120.0° |
| NAQ | CAM | H17 | 109.4° | 109.4° |
| NAQ | CAM | H18 | 109.3° | 109.5° |
| CAM | CAX | CAI | 119.9° | 119.9° |
| CAM | CAX | CAH | 122.6° | 119.9° |
| CAX | CAM | H17 | 109.4° | 109.4° |
| CAX | CAM | H18 | 109.4° | 109.5° |
| CAI | CAX | CAH | 117.4° | 120.3° |
| CAX | CAI | CAK | 121.3° | 120.1° |
| CAX | CAI | H19 | 119.4° | 119.9° |
| CAX | CAH | CAJ | 121.0° | 120.2° |
| CAX | CAH | H21 | 119.5° | 119.9° |
| CAI | CAK | CAY | 120.8° | 119.9° |
| CAK | CAI | H19 | 119.4° | 120.0° |
| CAI | CAK | H20 | 119.6° | 120.0° |
| CAH | CAJ | CAY | 121.4° | 119.8° |
| CAJ | CAH | H21 | 119.5° | 120.0° |
| CAH | CAJ | H22 | 119.3° | 120.1° |
| CAK | CAY | CAJ | 118.0° | 119.7° |
| CAK | CAY | CAZ | 122.2° | 120.2° |
| CAY | CAK | H20 | 119.6° | 120.1° |
| CAJ | CAY | CAZ | 119.8° | 120.1° |
| CAY | CAJ | H22 | 119.3° | 120.1° |
| CAY | CAZ | SAS | 126.2° | 126.1° |
| CAY | CAZ | CAW | 126.7° | 126.1° |
| SAS | CAZ | CAW | 107.1° | 107.8° |
| CAZ | SAS | CAL | 95.8° | 90.3° |
| CAZ | CAW | CAB | 125.0° | 122.9° |
| CAZ | CAW | NAP | 114.6° | 114.2° |
| SAS | CAL | NAP | 107.5° | 110.4° |
| SAS | CAL | H23 | 126.2° | 124.8° |
| CAB | CAW | NAP | 120.4° | 122.9° |
| CAW | CAB | H24 | 109.5° | 109.5° |
| CAW | CAB | H25 | 109.5° | 109.5° |
| CAW | CAB | H26 | 109.4° | 109.5° |
| CAW | NAP | CAL | 115.0° | 117.3° |
| NAP | CAL | H23 | 126.2° | 124.8° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.4° |
| H6 | CB | H7 | 109.4° | 109.5° |
| H6 | CB | H8 | 109.5° | 109.5° |
| H7 | CB | H8 | 109.5° | 109.4° |
| H9 | CAO | H10 | 109.5° | 110.4° |
| H13 | CAN | H14 | 109.5° | 110.6° |
| H17 | CAM | H18 | 109.5° | 109.5° |
| H24 | CAB | H25 | 109.4° | 109.4° |
| H24 | CAB | H26 | 109.5° | 109.4° |
| H25 | CAB | H26 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | CAT | OAD | N | 179.8° | 179.9° |
| CAA | CAT | N | CA | 179.9° | 180.0° |
| CAT | CAA | H1 | H2 | 120.0° | 120.0° |
| CAT | CAA | H1 | H3 | 120.0° | 120.0° |
| CAT | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | CAT | N | H4 | 0.0° | 0.0° |
| OAD | CAT | N | CA | 0.1° | 0.1° |
| OAD | CAT | CAA | H1 | 0.0° | 0.1° |
| OAD | CAT | CAA | H2 | 120.0° | 120.0° |
| OAD | CAT | CAA | H3 | 120.0° | 120.1° |
| OAD | CAT | N | H4 | 179.9° | 179.9° |
| CAT | N | CA | H4 | 180.0° | 180.0° |
| CAT | N | CA | CB | 154.1° | 85.0° |
| CAT | N | CA | C | 86.8° | 155.0° |
| N | CAT | CAA | H1 | 179.9° | 180.0° |
| N | CAT | CAA | H2 | 59.9° | 60.0° |
| N | CAT | CAA | H3 | 60.1° | 60.0° |
| CAT | N | CA | H5 | 34.0° | 35.0° |
| N | CA | CB | C | 120.6° | 120.0° |
| N | CA | CB | H5 | 120.6° | 120.1° |
| N | CA | C | H5 | 121.4° | 120.0° |
| N | CA | C | O | 23.5° | 0.0° |
| N | CA | C | NBD | 161.0° | 180.0° |
| N | CA | CB | H6 | 180.0° | 60.0° |
| N | CA | CB | H7 | 60.0° | 60.0° |
| N | CA | CB | H8 | 60.0° | 180.0° |
| CB | CA | C | H5 | 118.9° | 120.0° |
| CB | CA | C | O | 96.2° | 120.0° |
| CB | CA | C | NBD | 79.3° | 60.0° |
| CB | CA | N | H4 | 26.0° | 95.0° |
| CA | CB | H6 | H7 | 120.0° | 120.0° |
| CA | CB | H6 | H8 | 120.0° | 120.0° |
| CA | CB | H7 | H8 | 120.0° | 120.0° |
| CA | C | O | NBD | 175.2° | 180.0° |
| CA | C | NBD | CAO | 5.8° | 0.3° |
| CA | C | NBD | CBC | 179.7° | 180.0° |
| C | CA | N | H4 | 93.2° | 24.9° |
| C | CA | CB | H6 | 59.4° | 180.0° |
| C | CA | CB | H7 | 179.4° | 60.0° |
| C | CA | CB | H8 | 60.6° | 60.0° |
| O | C | NBD | CAO | 178.8° | 179.6° |
| O | C | NBD | CBC | 4.3° | 0.1° |
| O | C | CA | H5 | 144.9° | 120.1° |
| C | NBD | CAO | CBC | 175.2° | 179.8° |
| C | NBD | CAO | CBA | 151.1° | 155.9° |
| C | NBD | CBC | CAV | 66.2° | 61.7° |
| C | NBD | CBC | CAN | 174.0° | 178.8° |
| NBD | C | CA | H5 | 39.6° | 60.0° |
| C | NBD | CAO | H9 | 31.8° | 37.1° |
| C | NBD | CAO | H10 | 89.7° | 85.3° |
| C | NBD | CBC | H15 | 58.6° | 59.4° |
| NBD | CAO | CBA | H9 | 119.3° | 118.8° |
| NBD | CAO | CBA | H10 | 119.2° | 118.9° |
| NBD | CAO | CBA | OAF | 79.4° | 81.0° |
| NBD | CAO | CBA | CAN | 37.6° | 37.0° |
| CAO | NBD | CBC | CAV | 118.3° | 118.1° |
| CAO | NBD | CBC | CAN | 1.6° | 1.4° |
| NBD | CAO | H9 | H10 | 122.2° | 122.4° |
| NBD | CAO | CBA | H11 | 156.3° | 155.1° |
| CAO | NBD | CBC | H15 | 117.0° | 120.9° |
| CBA | CAO | NBD | CBC | 24.1° | 24.4° |
| CAO | CBA | OAF | CAN | 112.9° | 112.2° |
| CAO | CBA | OAF | H11 | 123.7° | 124.0° |
| CAO | CBA | CAN | H11 | 118.7° | 118.1° |
| CAO | CBA | CAN | CBC | 36.4° | 35.3° |
| CBA | CAO | H9 | H10 | 122.2° | 122.3° |
| CAO | CBA | OAF | H12 | 180.0° | 61.5° |
| CAO | CBA | CAN | H13 | 155.7° | 153.9° |
| CAO | CBA | CAN | H14 | 82.8° | 83.0° |
| NBD | CBC | CAN | CBA | 21.7° | 21.9° |
| NBD | CBC | CAV | CAN | 118.5° | 117.8° |
| NBD | CBC | CAV | H15 | 124.1° | 121.1° |
| NBD | CBC | CAN | H15 | 115.6° | 119.5° |
| NBD | CBC | CAV | SAG | 18.7° | 0.1° |
| NBD | CBC | CAV | NAQ | 166.4° | 180.0° |
| CBC | NBD | CAO | H9 | 143.4° | 143.1° |
| CBC | NBD | CAO | H10 | 95.1° | 94.5° |
| NBD | CBC | CAN | H13 | 140.9° | 140.3° |
| NBD | CBC | CAN | H14 | 97.6° | 96.5° |
| OAF | CBA | CAN | H11 | 124.0° | 123.8° |
| OAF | CBA | CAN | CBC | 80.9° | 82.8° |
| OAF | CBA | CAO | H9 | 39.9° | 37.8° |
| OAF | CBA | CAO | H10 | 161.4° | 160.1° |
| OAF | CBA | CAN | H13 | 38.4° | 35.8° |
| OAF | CBA | CAN | H14 | 159.8° | 158.9° |
| CBA | CAN | CBC | CAV | 147.6° | 141.3° |
| CBA | CAN | CBC | H13 | 119.2° | 118.4° |
| CBA | CAN | CBC | H14 | 119.3° | 118.4° |
| CAN | CBA | CAO | H9 | 156.8° | 155.8° |
| CAN | CBA | CAO | H10 | 81.7° | 81.9° |
| CAN | CBA | OAF | H12 | 67.1° | 173.7° |
| CBA | CAN | H13 | H14 | 122.1° | 123.1° |
| CBA | CAN | CBC | H15 | 93.9° | 97.6° |
| CAV | CBC | CAN | H15 | 118.5° | 121.1° |
| CBC | CAV | SAG | NAQ | 174.5° | 179.9° |
| CBC | CAV | NAQ | CAM | 179.2° | 180.0° |
| CAV | CBC | CAN | H13 | 93.1° | 100.2° |
| CAV | CBC | CAN | H14 | 28.4° | 22.9° |
| CBC | CAV | NAQ | H16 | 0.8° | 0.0° |
| CAN | CBC | CAV | SAG | 99.8° | 117.9° |
| CAN | CBC | CAV | NAQ | 75.1° | 62.2° |
| CBC | CAN | CBA | H11 | 155.1° | 153.4° |
| CBC | CAN | H13 | H14 | 122.1° | 123.2° |
| SAG | CAV | NAQ | CAM | 4.4° | 0.0° |
| SAG | CAV | CBC | H15 | 142.7° | 121.0° |
| SAG | CAV | NAQ | H16 | 175.6° | 180.0° |
| CAV | NAQ | CAM | H16 | 180.0° | 180.0° |
| CAV | NAQ | CAM | CAX | 99.8° | 180.0° |
| NAQ | CAV | CBC | H15 | 42.3° | 58.9° |
| CAV | NAQ | CAM | H17 | 20.3° | 60.0° |
| CAV | NAQ | CAM | H18 | 140.1° | 60.0° |
| NAQ | CAM | CAX | H17 | 120.1° | 120.0° |
| NAQ | CAM | CAX | H18 | 120.1° | 120.0° |
| NAQ | CAM | CAX | CAI | 146.6° | 90.0° |
| NAQ | CAM | CAX | CAH | 34.6° | 90.3° |
| NAQ | CAM | H17 | H18 | 119.8° | 120.0° |
| CAM | CAX | CAI | CAH | 178.8° | 179.8° |
| CAM | CAX | CAI | CAK | 179.5° | 180.0° |
| CAM | CAX | CAH | CAJ | 179.5° | 180.0° |
| CAX | CAM | NAQ | H16 | 80.2° | 0.0° |
| CAX | CAM | H17 | H18 | 119.8° | 120.0° |
| CAM | CAX | CAI | H19 | 0.5° | 0.0° |
| CAM | CAX | CAH | H21 | 0.5° | 0.0° |
| CAX | CAI | CAK | H19 | 180.0° | 180.0° |
| CAI | CAX | CAH | CAJ | 0.7° | 0.2° |
| CAX | CAI | CAK | CAY | 0.5° | 0.0° |
| CAI | CAX | CAM | H17 | 26.5° | 30.0° |
| CAI | CAX | CAM | H18 | 93.3° | 150.0° |
| CAX | CAI | CAK | H20 | 179.6° | 180.0° |
| CAI | CAX | CAH | H21 | 179.3° | 179.8° |
| CAH | CAX | CAI | CAK | 0.7° | 0.3° |
| CAX | CAH | CAJ | H21 | 180.0° | 180.0° |
| CAX | CAH | CAJ | CAY | 0.4° | 0.1° |
| CAH | CAX | CAM | H17 | 154.7° | 149.8° |
| CAH | CAX | CAM | H18 | 85.4° | 29.7° |
| CAH | CAX | CAI | H19 | 179.3° | 179.8° |
| CAX | CAH | CAJ | H22 | 179.6° | 180.0° |
| CAI | CAK | CAY | H20 | 180.0° | 180.0° |
| CAI | CAK | CAY | CAJ | 0.2° | 0.3° |
| CAI | CAK | CAY | CAZ | 179.0° | 180.0° |
| CAH | CAJ | CAY | CAK | 0.1° | 0.3° |
| CAH | CAJ | CAY | H22 | 180.0° | 179.9° |
| CAH | CAJ | CAY | CAZ | 179.0° | 180.0° |
| CAK | CAY | CAJ | CAZ | 179.2° | 179.7° |
| CAK | CAY | CAZ | SAS | 129.6° | 132.7° |
| CAK | CAY | CAZ | CAW | 52.7° | 47.5° |
| CAY | CAK | CAI | H19 | 179.5° | 180.0° |
| CAK | CAY | CAJ | H22 | 179.8° | 179.8° |
| CAJ | CAY | CAZ | SAS | 51.3° | 47.0° |
| CAJ | CAY | CAZ | CAW | 126.4° | 132.7° |
| CAJ | CAY | CAK | H20 | 179.8° | 179.8° |
| CAY | CAJ | CAH | H21 | 179.6° | 180.0° |
| CAY | CAZ | SAS | CAW | 178.1° | 179.8° |
| CAY | CAZ | SAS | CAL | 179.1° | 180.0° |
| CAY | CAZ | CAW | CAB | 1.6° | 0.0° |
| CAY | CAZ | CAW | NAP | 179.1° | 179.8° |
| CAZ | CAY | CAK | H20 | 1.0° | 0.0° |
| CAZ | CAY | CAJ | H22 | 1.0° | 0.0° |
| SAS | CAZ | CAW | CAB | 179.6° | 179.7° |
| SAS | CAZ | CAW | NAP | 1.1° | 0.4° |
| CAZ | SAS | CAL | NAP | 0.7° | 0.0° |
| CAZ | SAS | CAL | H23 | 179.3° | 180.0° |
| CAW | CAZ | SAS | CAL | 1.0° | 0.2° |
| CAZ | CAW | CAB | NAP | 179.2° | 179.8° |
| CAZ | CAW | NAP | CAL | 0.6° | 0.5° |
| CAZ | CAW | CAB | H24 | 179.2° | 84.8° |
| CAZ | CAW | CAB | H25 | 59.3° | 155.3° |
| CAZ | CAW | CAB | H26 | 60.7° | 35.2° |
| SAS | CAL | NAP | CAW | 0.2° | 0.3° |
| SAS | CAL | NAP | H23 | 180.0° | 179.9° |
| CAB | CAW | NAP | CAL | 180.0° | 179.6° |
| CAW | CAB | H24 | H25 | 120.0° | 119.9° |
| CAW | CAB | H24 | H26 | 120.0° | 120.1° |
| CAW | CAB | H25 | H26 | 120.0° | 120.1° |
| CAW | NAP | CAL | H23 | 179.9° | 179.7° |
| NAP | CAW | CAB | H24 | 0.0° | 95.0° |
| NAP | CAW | CAB | H25 | 120.0° | 24.9° |
| NAP | CAW | CAB | H26 | 120.0° | 145.0° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H4 | N | CA | H5 | 146.0° | 144.9° |
| H5 | CA | CB | H6 | 59.4° | 60.0° |
| H5 | CA | CB | H7 | 60.6° | 179.9° |
| H5 | CA | CB | H8 | 179.4° | 60.0° |
| H6 | CB | H7 | H8 | 120.0° | 120.0° |
| H9 | CAO | CBA | H11 | 84.4° | 86.1° |
| H10 | CAO | CBA | H11 | 37.1° | 36.2° |
| H11 | CBA | OAF | H12 | 56.3° | 62.5° |
| H11 | CBA | CAN | H13 | 85.6° | 88.1° |
| H11 | CBA | CAN | H14 | 35.9° | 35.0° |
| H13 | CAN | CBC | H15 | 25.3° | 20.9° |
| H14 | CAN | CBC | H15 | 146.8° | 144.0° |
| H16 | NAQ | CAM | H17 | 159.7° | 120.0° |
| H16 | NAQ | CAM | H18 | 39.9° | 120.0° |
| H19 | CAI | CAK | H20 | 0.5° | 0.0° |
| H21 | CAH | CAJ | H22 | 0.5° | 0.0° |
| H24 | CAB | H25 | H26 | 120.0° | 120.0° |
