D4R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAV | OAB | sing | 1.43Å | 1.45Å | |
| OAB | CAL | sing | 1.36Å | 1.37Å | |
| CAL | CAF | sing | 1.49Å | 1.42Å | |
| CAL | CAR | doub | 1.33Å | 1.39Å | |
| OAA | CAF | sing | 1.44Å | 1.49Å | |
| OAA | CAJ | sing | 1.35Å | 1.39Å | |
| OAC | CAW | sing | 1.43Å | 1.45Å | |
| OAC | CAP | sing | 1.36Å | 1.35Å | |
| CAF | CAE | sing | 1.51Å | 1.53Å | |
| CAR | CAO | sing | 1.47Å | 1.38Å | |
| CAJ | CAP | doub | 1.40Å | 1.36Å | Aromatic |
| CAJ | CAG | sing | 1.38Å | 1.33Å | Aromatic |
| CAP | CAT | sing | 1.39Å | 1.39Å | Aromatic |
| CAE | CAM | sing | 1.52Å | 1.56Å | |
| CAE | CAG | sing | 1.51Å | 1.37Å | |
| CAE | CAH | sing | 1.51Å | 1.38Å | |
| CAM | CAQ | sing | 1.53Å | 1.44Å | |
| CAG | CAK | doub | 1.38Å | 1.34Å | Aromatic |
| CAO | CAH | doub | 1.31Å | 1.38Å | |
| CAT | CAS | doub | 1.38Å | 1.37Å | Aromatic |
| CAH | CAI | sing | 1.52Å | 1.42Å | |
| CAQ | NAD | sing | 1.47Å | 1.47Å | |
| CAK | CAS | sing | 1.39Å | 1.38Å | Aromatic |
| CAK | CAN | sing | 1.49Å | 1.39Å | |
| CAI | NAD | sing | 1.49Å | 1.48Å | |
| CAI | CAN | sing | 1.53Å | 1.54Å | |
| NAD | CAU | sing | 1.47Å | 1.47Å | |
| CAV | H1 | sing | 1.09Å | 1.10Å | |
| CAV | H2 | sing | 1.09Å | 1.10Å | |
| CAV | H3 | sing | 1.09Å | 1.10Å | |
| CAR | H4 | sing | 1.08Å | 1.08Å | |
| CAO | H5 | sing | 1.08Å | 1.08Å | |
| CAI | H6 | sing | 1.09Å | 1.10Å | |
| CAN | H7 | sing | 1.09Å | 1.10Å | |
| CAN | H8 | sing | 1.09Å | 1.10Å | |
| CAU | H10 | sing | 1.09Å | 1.10Å | |
| CAU | H11 | sing | 1.09Å | 1.10Å | |
| CAU | H12 | sing | 1.09Å | 1.10Å | |
| CAQ | H13 | sing | 1.09Å | 1.10Å | |
| CAQ | H14 | sing | 1.09Å | 1.10Å | |
| CAM | H15 | sing | 1.09Å | 1.10Å | |
| CAM | H16 | sing | 1.09Å | 1.10Å | |
| CAF | H17 | sing | 1.09Å | 1.10Å | |
| CAS | H18 | sing | 1.08Å | 1.08Å | |
| CAT | H19 | sing | 1.08Å | 1.08Å | |
| CAW | H20 | sing | 1.09Å | 1.10Å | |
| CAW | H21 | sing | 1.09Å | 1.10Å | |
| CAW | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAV | OAB | CAL | 113.6° | 117.0° |
| OAB | CAV | H1 | 109.5° | 109.5° |
| OAB | CAV | H2 | 109.4° | 109.5° |
| OAB | CAV | H3 | 109.5° | 109.4° |
| OAB | CAL | CAF | 117.1° | 117.9° |
| OAB | CAL | CAR | 120.0° | 117.9° |
| CAF | CAL | CAR | 122.2° | 124.2° |
| CAL | CAF | OAA | 119.7° | 112.0° |
| CAL | CAF | CAE | 113.4° | 113.8° |
| CAL | CAF | H17 | 108.2° | 108.6° |
| CAL | CAR | CAO | 122.0° | 121.4° |
| CAL | CAR | H4 | 119.0° | 119.3° |
| CAF | OAA | CAJ | 107.2° | 111.0° |
| OAA | CAF | CAE | 100.5° | 105.7° |
| OAA | CAF | H17 | 107.3° | 108.0° |
| OAA | CAJ | CAP | 132.3° | 131.7° |
| OAA | CAJ | CAG | 111.1° | 110.8° |
| CAW | OAC | CAP | 116.7° | 117.0° |
| OAC | CAW | H20 | 109.5° | 109.4° |
| OAC | CAW | H21 | 109.5° | 109.4° |
| OAC | CAW | H22 | 109.5° | 109.4° |
| OAC | CAP | CAJ | 116.9° | 121.6° |
| OAC | CAP | CAT | 121.3° | 121.6° |
| CAF | CAE | CAM | 105.1° | 113.0° |
| CAF | CAE | CAG | 106.3° | 102.5° |
| CAF | CAE | CAH | 120.3° | 117.9° |
| CAE | CAF | H17 | 106.8° | 108.4° |
| CAR | CAO | CAH | 119.5° | 120.1° |
| CAO | CAR | H4 | 119.0° | 119.3° |
| CAR | CAO | H5 | 120.2° | 119.9° |
| CAP | CAJ | CAG | 116.6° | 117.6° |
| CAJ | CAP | CAT | 121.8° | 116.8° |
| CAJ | CAG | CAE | 111.1° | 108.7° |
| CAJ | CAG | CAK | 124.9° | 125.7° |
| CAP | CAT | CAS | 119.1° | 123.5° |
| CAP | CAT | H19 | 120.5° | 118.2° |
| CAM | CAE | CAG | 114.8° | 111.9° |
| CAM | CAE | CAH | 105.8° | 109.9° |
| CAE | CAM | CAQ | 112.5° | 110.5° |
| CAE | CAM | H15 | 108.7° | 109.3° |
| CAE | CAM | H16 | 108.7° | 109.3° |
| CAG | CAE | CAH | 105.0° | 100.6° |
| CAE | CAG | CAK | 124.0° | 125.0° |
| CAE | CAH | CAO | 121.9° | 122.5° |
| CAE | CAH | CAI | 114.0° | 114.2° |
| CAM | CAQ | NAD | 107.1° | 110.6° |
| CAM | CAQ | H13 | 110.1° | 109.3° |
| CAM | CAQ | H14 | 110.1° | 109.2° |
| CAQ | CAM | H15 | 108.7° | 109.2° |
| CAQ | CAM | H16 | 108.7° | 109.2° |
| CAG | CAK | CAS | 119.1° | 115.1° |
| CAG | CAK | CAN | 122.4° | 120.1° |
| CAO | CAH | CAI | 124.1° | 123.3° |
| CAH | CAO | H5 | 120.3° | 120.0° |
| CAT | CAS | CAK | 118.4° | 120.3° |
| CAT | CAS | H18 | 120.8° | 119.9° |
| CAS | CAT | H19 | 120.4° | 118.2° |
| CAH | CAI | NAD | 109.5° | 105.1° |
| CAH | CAI | CAN | 111.6° | 112.2° |
| CAH | CAI | H6 | 110.2° | 110.9° |
| CAQ | NAD | CAI | 108.5° | 109.1° |
| CAQ | NAD | CAU | 110.8° | 111.0° |
| NAD | CAQ | H13 | 110.1° | 109.2° |
| NAD | CAQ | H14 | 110.1° | 109.2° |
| CAS | CAK | CAN | 118.6° | 124.8° |
| CAK | CAS | H18 | 120.8° | 119.8° |
| CAK | CAN | CAI | 111.5° | 115.0° |
| CAK | CAN | H7 | 108.9° | 108.4° |
| CAK | CAN | H8 | 109.0° | 108.2° |
| NAD | CAI | CAN | 107.8° | 105.9° |
| CAI | NAD | CAU | 113.1° | 111.0° |
| NAD | CAI | H6 | 109.3° | 111.0° |
| CAN | CAI | H6 | 108.5° | 111.5° |
| CAI | CAN | H7 | 109.0° | 108.3° |
| CAI | CAN | H8 | 108.9° | 108.4° |
| NAD | CAU | H10 | 109.5° | 109.4° |
| NAD | CAU | H11 | 109.5° | 109.5° |
| NAD | CAU | H12 | 109.5° | 109.5° |
| H1 | CAV | H2 | 109.4° | 109.5° |
| H1 | CAV | H3 | 109.5° | 109.4° |
| H2 | CAV | H3 | 109.5° | 109.5° |
| H7 | CAN | H8 | 109.5° | 108.3° |
| H10 | CAU | H11 | 109.5° | 109.4° |
| H10 | CAU | H12 | 109.5° | 109.5° |
| H11 | CAU | H12 | 109.5° | 109.5° |
| H13 | CAQ | H14 | 109.4° | 109.3° |
| H15 | CAM | H16 | 109.5° | 109.2° |
| H20 | CAW | H21 | 109.5° | 109.5° |
| H20 | CAW | H22 | 109.5° | 109.5° |
| H21 | CAW | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAV | OAB | CAL | CAF | 132.6° | 180.0° |
| CAV | OAB | CAL | CAR | 57.0° | 0.2° |
| OAB | CAV | H1 | H2 | 120.0° | 120.1° |
| OAB | CAV | H1 | H3 | 120.0° | 119.9° |
| OAB | CAV | H2 | H3 | 120.0° | 120.0° |
| OAB | CAL | CAF | CAR | 170.1° | 179.8° |
| OAB | CAL | CAF | OAA | 61.8° | 60.6° |
| OAB | CAL | CAF | CAE | 179.7° | 179.5° |
| OAB | CAL | CAR | CAO | 176.7° | 178.6° |
| CAL | OAB | CAV | H1 | 180.0° | 60.1° |
| CAL | OAB | CAV | H2 | 60.0° | 60.0° |
| CAL | OAB | CAV | H3 | 60.0° | 180.0° |
| OAB | CAL | CAR | H4 | 3.3° | 1.4° |
| OAB | CAL | CAF | H17 | 61.4° | 58.6° |
| CAL | CAF | OAA | CAE | 124.9° | 124.5° |
| CAL | CAF | OAA | H17 | 123.7° | 119.6° |
| CAL | CAF | OAA | CAJ | 107.0° | 114.9° |
| CAL | CAF | CAE | H17 | 119.1° | 121.0° |
| CAF | CAL | CAR | CAO | 6.8° | 1.2° |
| CAL | CAF | CAE | CAM | 127.3° | 127.0° |
| CAL | CAF | CAE | CAG | 110.6° | 112.4° |
| CAL | CAF | CAE | CAH | 8.4° | 3.1° |
| CAF | CAL | CAR | H4 | 173.2° | 178.8° |
| CAR | CAL | CAF | OAA | 128.1° | 119.1° |
| CAR | CAL | CAF | CAE | 9.6° | 0.7° |
| CAL | CAR | CAO | H4 | 180.0° | 180.0° |
| CAL | CAR | CAO | CAH | 1.7° | 0.6° |
| CAL | CAR | CAO | H5 | 178.3° | 179.4° |
| CAR | CAL | CAF | H17 | 108.7° | 121.6° |
| OAA | CAF | CAE | H17 | 111.8° | 115.6° |
| CAF | OAA | CAJ | CAP | 168.4° | 176.0° |
| CAF | OAA | CAJ | CAG | 11.7° | 3.8° |
| OAA | CAF | CAE | CAM | 103.6° | 109.6° |
| OAA | CAF | CAE | CAG | 18.5° | 10.9° |
| OAA | CAF | CAE | CAH | 137.4° | 120.3° |
| OAA | CAJ | CAP | OAC | 1.1° | 5.9° |
| CAJ | OAA | CAF | CAE | 17.9° | 9.6° |
| OAA | CAJ | CAP | CAG | 180.0° | 179.8° |
| OAA | CAJ | CAP | CAT | 179.2° | 175.0° |
| OAA | CAJ | CAG | CAE | 1.2° | 3.7° |
| OAA | CAJ | CAG | CAK | 177.1° | 167.4° |
| CAJ | OAA | CAF | H17 | 129.3° | 125.5° |
| CAW | OAC | CAP | CAJ | 162.8° | 180.0° |
| CAW | OAC | CAP | CAT | 16.8° | 1.0° |
| OAC | CAW | H20 | H21 | 120.0° | 120.0° |
| OAC | CAW | H20 | H22 | 120.0° | 120.0° |
| OAC | CAW | H21 | H22 | 120.0° | 119.9° |
| OAC | CAP | CAJ | CAT | 179.7° | 179.1° |
| OAC | CAP | CAJ | CAG | 178.9° | 174.3° |
| OAC | CAP | CAT | CAS | 179.5° | 178.3° |
| OAC | CAP | CAT | H19 | 0.6° | 0.8° |
| CAP | OAC | CAW | H20 | 180.0° | 60.0° |
| CAP | OAC | CAW | H21 | 60.0° | 60.0° |
| CAP | OAC | CAW | H22 | 60.0° | 180.0° |
| CAF | CAE | CAG | CAJ | 13.0° | 9.1° |
| CAF | CAE | CAM | CAG | 116.4° | 115.1° |
| CAF | CAE | CAM | CAH | 128.3° | 134.0° |
| CAF | CAE | CAG | CAH | 128.5° | 122.0° |
| CAF | CAE | CAM | CAQ | 174.6° | 177.5° |
| CAF | CAE | CAG | CAK | 165.3° | 162.1° |
| CAF | CAE | CAH | CAO | 4.1° | 3.9° |
| CAF | CAE | CAH | CAI | 176.5° | 175.1° |
| CAF | CAE | CAM | H15 | 54.1° | 62.2° |
| CAF | CAE | CAM | H16 | 65.0° | 57.2° |
| CAR | CAO | CAH | CAE | 0.5° | 2.0° |
| CAR | CAO | CAH | H5 | 180.0° | 180.0° |
| CAR | CAO | CAH | CAI | 179.9° | 176.9° |
| CAP | CAJ | CAG | CAE | 178.8° | 176.4° |
| CAP | CAJ | CAG | CAK | 2.9° | 12.4° |
| CAJ | CAP | CAT | CAS | 0.9° | 2.6° |
| CAJ | CAP | CAT | H19 | 179.1° | 178.3° |
| CAG | CAJ | CAP | CAT | 0.8° | 4.7° |
| CAJ | CAG | CAE | CAM | 102.6° | 112.2° |
| CAJ | CAG | CAE | CAK | 178.3° | 171.3° |
| CAJ | CAG | CAE | CAH | 141.6° | 131.1° |
| CAJ | CAG | CAK | CAS | 3.2° | 11.5° |
| CAJ | CAG | CAK | CAN | 176.9° | 166.8° |
| CAP | CAT | CAS | H19 | 180.0° | 179.1° |
| CAP | CAT | CAS | CAK | 0.7° | 3.4° |
| CAP | CAT | CAS | H18 | 179.3° | 176.6° |
| CAM | CAE | CAG | CAH | 115.8° | 116.7° |
| CAE | CAM | CAQ | H15 | 120.5° | 120.3° |
| CAE | CAM | CAQ | H16 | 120.5° | 120.3° |
| CAM | CAE | CAG | CAK | 79.1° | 76.6° |
| CAM | CAE | CAH | CAO | 122.7° | 127.6° |
| CAM | CAE | CAH | CAI | 57.9° | 53.5° |
| CAE | CAM | CAQ | NAD | 59.1° | 56.0° |
| CAE | CAM | CAQ | H13 | 60.6° | 176.3° |
| CAE | CAM | CAQ | H14 | 178.7° | 64.2° |
| CAE | CAM | H15 | H16 | 118.6° | 119.5° |
| CAM | CAE | CAF | H17 | 8.3° | 6.0° |
| CAG | CAE | CAM | CAQ | 58.2° | 62.4° |
| CAG | CAE | CAH | CAO | 115.4° | 114.4° |
| CAG | CAE | CAH | CAI | 64.0° | 64.6° |
| CAE | CAG | CAK | CAS | 178.8° | 178.8° |
| CAE | CAG | CAK | CAN | 1.2° | 3.0° |
| CAG | CAE | CAM | H15 | 62.3° | 177.3° |
| CAG | CAE | CAM | H16 | 178.6° | 57.9° |
| CAG | CAE | CAF | H17 | 130.4° | 126.6° |
| CAH | CAE | CAM | CAQ | 57.2° | 48.5° |
| CAH | CAE | CAG | CAK | 36.7° | 40.1° |
| CAE | CAH | CAO | CAI | 179.3° | 178.9° |
| CAE | CAH | CAI | NAD | 63.3° | 60.8° |
| CAE | CAH | CAI | CAN | 55.9° | 53.8° |
| CAE | CAH | CAO | H5 | 179.5° | 178.0° |
| CAE | CAH | CAI | H6 | 176.5° | 179.2° |
| CAH | CAE | CAM | H15 | 177.6° | 71.8° |
| CAH | CAE | CAM | H16 | 63.3° | 168.7° |
| CAH | CAE | CAF | H17 | 110.7° | 124.1° |
| CAM | CAQ | NAD | H13 | 119.7° | 120.3° |
| CAM | CAQ | NAD | H14 | 119.6° | 120.3° |
| CAM | CAQ | NAD | CAI | 60.0° | 65.9° |
| CAM | CAQ | NAD | CAU | 175.3° | 171.5° |
| CAM | CAQ | H13 | H14 | 121.1° | 119.5° |
| CAQ | CAM | H15 | H16 | 118.6° | 119.4° |
| CAG | CAK | CAS | CAT | 1.2° | 3.3° |
| CAG | CAK | CAS | CAN | 179.9° | 178.1° |
| CAG | CAK | CAN | CAI | 9.4° | 13.7° |
| CAG | CAK | CAN | H7 | 129.7° | 107.7° |
| CAG | CAK | CAN | H8 | 110.9° | 135.1° |
| CAG | CAK | CAS | H18 | 178.8° | 176.7° |
| CAO | CAH | CAI | NAD | 117.3° | 120.2° |
| CAO | CAH | CAI | CAN | 123.5° | 125.2° |
| CAH | CAO | CAR | H4 | 178.4° | 179.4° |
| CAO | CAH | CAI | H6 | 2.9° | 0.2° |
| CAT | CAS | CAK | H18 | 180.0° | 180.0° |
| CAT | CAS | CAK | CAN | 178.9° | 174.9° |
| CAH | CAI | NAD | CAQ | 61.2° | 65.5° |
| CAH | CAI | CAN | CAK | 16.2° | 10.6° |
| CAH | CAI | NAD | CAN | 121.6° | 118.9° |
| CAH | CAI | NAD | H6 | 120.7° | 119.9° |
| CAH | CAI | CAN | H6 | 121.6° | 125.0° |
| CAH | CAI | NAD | CAU | 175.5° | 171.8° |
| CAI | CAH | CAO | H5 | 0.1° | 3.1° |
| CAH | CAI | CAN | H7 | 104.1° | 132.0° |
| CAH | CAI | CAN | H8 | 136.5° | 110.7° |
| CAQ | NAD | CAI | CAU | 123.3° | 122.7° |
| CAQ | NAD | CAI | CAN | 60.3° | 53.4° |
| CAQ | NAD | CAI | H6 | 178.0° | 174.6° |
| CAQ | NAD | CAU | H10 | 180.0° | 61.5° |
| CAQ | NAD | CAU | H11 | 60.0° | 58.4° |
| CAQ | NAD | CAU | H12 | 60.0° | 178.5° |
| NAD | CAQ | H13 | H14 | 121.1° | 119.4° |
| NAD | CAQ | CAM | H15 | 179.5° | 64.3° |
| NAD | CAQ | CAM | H16 | 61.4° | 176.3° |
| CAS | CAK | CAN | CAI | 170.7° | 164.3° |
| CAS | CAK | CAN | H7 | 50.4° | 74.3° |
| CAS | CAK | CAN | H8 | 69.0° | 43.0° |
| CAK | CAS | CAT | H19 | 179.3° | 177.5° |
| CAK | CAN | CAI | NAD | 104.0° | 103.5° |
| CAK | CAN | CAI | H7 | 120.3° | 121.4° |
| CAK | CAN | CAI | H8 | 120.3° | 121.3° |
| CAK | CAN | CAI | H6 | 137.8° | 135.6° |
| CAK | CAN | H7 | H8 | 119.1° | 117.2° |
| CAN | CAK | CAS | H18 | 1.1° | 5.1° |
| NAD | CAI | CAN | H6 | 118.2° | 120.9° |
| NAD | CAI | CAN | H7 | 135.7° | 17.9° |
| NAD | CAI | CAN | H8 | 16.3° | 135.2° |
| CAI | NAD | CAU | H10 | 58.0° | 60.1° |
| CAI | NAD | CAU | H11 | 62.0° | 180.0° |
| CAI | NAD | CAU | H12 | 178.0° | 59.9° |
| CAI | NAD | CAQ | H13 | 59.6° | 173.8° |
| CAI | NAD | CAQ | H14 | 179.7° | 54.4° |
| CAN | CAI | NAD | CAU | 63.0° | 69.3° |
| CAI | CAN | H7 | H8 | 119.1° | 117.3° |
| CAU | NAD | CAI | H6 | 54.7° | 51.9° |
| NAD | CAU | H10 | H11 | 120.0° | 119.9° |
| NAD | CAU | H10 | H12 | 120.0° | 120.0° |
| NAD | CAU | H11 | H12 | 120.0° | 120.1° |
| CAU | NAD | CAQ | H13 | 65.1° | 51.2° |
| CAU | NAD | CAQ | H14 | 55.6° | 68.3° |
| H1 | CAV | H2 | H3 | 120.0° | 120.0° |
| H4 | CAR | CAO | H5 | 1.6° | 0.6° |
| H6 | CAI | CAN | H7 | 17.5° | 103.0° |
| H6 | CAI | CAN | H8 | 101.9° | 14.3° |
| H10 | CAU | H11 | H12 | 120.0° | 120.0° |
| H13 | CAQ | CAM | H15 | 59.9° | 56.0° |
| H13 | CAQ | CAM | H16 | 179.0° | 63.4° |
| H14 | CAQ | CAM | H15 | 60.8° | 175.5° |
| H14 | CAQ | CAM | H16 | 58.2° | 56.1° |
| H18 | CAS | CAT | H19 | 0.7° | 2.5° |
| H20 | CAW | H21 | H22 | 120.0° | 120.1° |
