06X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAB | OAQ | sing | 1.43Å | 1.37Å | |
| OAQ | CAU | sing | 1.35Å | 1.32Å | |
| OAE | CAU | doub | 1.22Å | 1.21Å | |
| CAU | CAX | sing | 1.41Å | 1.50Å | |
| CAC | CAT | sing | 1.51Å | 1.50Å | |
| CAI | CAH | doub | 1.38Å | 1.37Å | Aromatic |
| CAI | CAK | sing | 1.38Å | 1.37Å | Aromatic |
| CAH | CAJ | sing | 1.38Å | 1.37Å | Aromatic |
| CAK | CBA | doub | 1.38Å | 1.37Å | Aromatic |
| CAX | CAT | doub | 1.34Å | 1.38Å | |
| CAX | CBB | sing | 1.50Å | 1.44Å | |
| CAT | NAP | sing | 1.37Å | 1.33Å | |
| CAJ | CAZ | doub | 1.38Å | 1.38Å | Aromatic |
| CBA | CAZ | sing | 1.38Å | 1.38Å | Aromatic |
| CBA | CBB | sing | 1.51Å | 1.53Å | |
| CAZ | CLAG | sing | 1.74Å | 1.70Å | |
| CBB | CAY | sing | 1.50Å | 1.44Å | |
| NAP | CAW | sing | 1.37Å | 1.31Å | |
| CAW | CAY | doub | 1.34Å | 1.36Å | |
| CAW | CAO | sing | 1.51Å | 1.47Å | |
| CAY | CAV | sing | 1.41Å | 1.43Å | |
| CAN | CAM | sing | 1.53Å | 1.31Å | |
| CAN | OAR | sing | 1.43Å | 1.44Å | |
| CAM | NAD | sing | 1.47Å | 1.44Å | |
| OAR | CAO | sing | 1.43Å | 1.32Å | |
| OAS | CAV | sing | 1.35Å | 1.31Å | |
| OAS | CAL | sing | 1.43Å | 1.34Å | |
| CAV | OAF | doub | 1.22Å | 1.20Å | |
| CAA | CAL | sing | 1.53Å | 1.52Å | |
| CAJ | H1 | sing | 1.08Å | 1.08Å | |
| CAH | H2 | sing | 1.08Å | 1.08Å | |
| CAI | H3 | sing | 1.08Å | 1.08Å | |
| CAK | H4 | sing | 1.08Å | 1.08Å | |
| CAL | H5 | sing | 1.09Å | 1.10Å | |
| CAL | H6 | sing | 1.09Å | 1.10Å | |
| CAA | H7 | sing | 1.09Å | 1.10Å | |
| CAA | H8 | sing | 1.09Å | 1.10Å | |
| CAA | H9 | sing | 1.09Å | 1.10Å | |
| CAB | H10 | sing | 1.09Å | 1.10Å | |
| CAB | H11 | sing | 1.09Å | 1.10Å | |
| CAB | H12 | sing | 1.09Å | 1.10Å | |
| CAC | H13 | sing | 1.09Å | 1.10Å | |
| CAC | H14 | sing | 1.09Å | 1.10Å | |
| CAC | H15 | sing | 1.09Å | 1.10Å | |
| CAO | H16 | sing | 1.09Å | 1.10Å | |
| CAO | H17 | sing | 1.09Å | 1.10Å | |
| CAN | H18 | sing | 1.09Å | 1.10Å | |
| CAN | H19 | sing | 1.09Å | 1.10Å | |
| CAM | H20 | sing | 1.09Å | 1.10Å | |
| CAM | H21 | sing | 1.09Å | 1.10Å | |
| NAD | H22 | sing | 1.01Å | 1.00Å | |
| NAD | H23 | sing | 1.01Å | 1.00Å | |
| CBB | H25 | sing | 1.09Å | 1.10Å | |
| NAP | H26 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAB | OAQ | CAU | 104.3° | 117.0° |
| OAQ | CAB | H10 | 109.5° | 109.5° |
| OAQ | CAB | H11 | 109.5° | 109.4° |
| OAQ | CAB | H12 | 109.5° | 109.5° |
| OAQ | CAU | OAE | 119.8° | 120.0° |
| OAQ | CAU | CAX | 118.4° | 120.0° |
| OAE | CAU | CAX | 121.5° | 120.0° |
| CAU | CAX | CAT | 126.5° | 119.3° |
| CAU | CAX | CBB | 124.3° | 119.3° |
| CAC | CAT | CAX | 120.4° | 119.6° |
| CAC | CAT | NAP | 118.8° | 119.5° |
| CAT | CAC | H13 | 109.5° | 109.5° |
| CAT | CAC | H14 | 109.5° | 109.5° |
| CAT | CAC | H15 | 109.5° | 109.5° |
| CAH | CAI | CAK | 119.4° | 120.0° |
| CAI | CAH | CAJ | 119.6° | 120.0° |
| CAI | CAH | H2 | 120.2° | 120.0° |
| CAH | CAI | H3 | 120.3° | 120.0° |
| CAI | CAK | CBA | 121.6° | 120.1° |
| CAK | CAI | H3 | 120.3° | 120.0° |
| CAI | CAK | H4 | 119.2° | 120.0° |
| CAH | CAJ | CAZ | 121.2° | 120.0° |
| CAH | CAJ | H1 | 119.4° | 119.9° |
| CAJ | CAH | H2 | 120.2° | 120.0° |
| CAK | CBA | CAZ | 118.7° | 119.9° |
| CAK | CBA | CBB | 108.4° | 120.1° |
| CBA | CAK | H4 | 119.2° | 120.0° |
| CAT | CAX | CBB | 107.7° | 121.4° |
| CAX | CAT | NAP | 120.8° | 120.8° |
| CAX | CBB | CBA | 124.2° | 109.2° |
| CAX | CBB | CAY | 113.4° | 110.7° |
| CAX | CBB | H25 | 107.8° | 109.2° |
| CAT | NAP | CAW | 116.8° | 120.2° |
| CAT | NAP | H26 | 121.6° | 119.9° |
| CAJ | CAZ | CBA | 119.4° | 120.0° |
| CAJ | CAZ | CLAG | 115.7° | 120.0° |
| CAZ | CAJ | H1 | 119.4° | 120.1° |
| CAZ | CBA | CBB | 132.8° | 120.0° |
| CBA | CAZ | CLAG | 124.9° | 120.0° |
| CBA | CBB | CAY | 122.1° | 109.2° |
| CBA | CBB | H25 | 44.4° | 109.3° |
| CBB | CAY | CAW | 110.2° | 121.5° |
| CBB | CAY | CAV | 124.6° | 119.3° |
| CAY | CBB | H25 | 122.7° | 109.3° |
| NAP | CAW | CAY | 119.8° | 120.8° |
| NAP | CAW | CAO | 117.4° | 119.5° |
| CAW | NAP | H26 | 121.6° | 119.9° |
| CAY | CAW | CAO | 122.8° | 119.6° |
| CAW | CAY | CAV | 123.0° | 119.3° |
| CAW | CAO | OAR | 112.3° | 109.5° |
| CAW | CAO | H16 | 108.6° | 109.5° |
| CAW | CAO | H17 | 108.5° | 109.4° |
| CAY | CAV | OAS | 120.1° | 120.0° |
| CAY | CAV | OAF | 118.4° | 120.0° |
| CAM | CAN | OAR | 123.4° | 109.5° |
| CAN | CAM | NAD | 116.0° | 109.4° |
| CAM | CAN | H18 | 105.1° | 109.5° |
| CAM | CAN | H19 | 105.1° | 109.5° |
| CAN | CAM | H20 | 107.4° | 109.5° |
| CAN | CAM | H21 | 107.4° | 109.5° |
| CAN | OAR | CAO | 114.4° | 114.0° |
| OAR | CAN | H18 | 105.1° | 109.4° |
| OAR | CAN | H19 | 105.1° | 109.4° |
| NAD | CAM | H20 | 107.3° | 109.5° |
| NAD | CAM | H21 | 107.4° | 109.5° |
| CAM | NAD | H22 | 109.5° | 111.0° |
| CAM | NAD | H23 | 109.5° | 111.0° |
| OAR | CAO | H16 | 108.5° | 109.5° |
| OAR | CAO | H17 | 108.5° | 109.5° |
| CAV | OAS | CAL | 105.9° | 117.0° |
| OAS | CAV | OAF | 121.1° | 120.0° |
| OAS | CAL | CAA | 109.0° | 109.5° |
| OAS | CAL | H5 | 109.6° | 109.5° |
| OAS | CAL | H6 | 109.6° | 109.5° |
| CAA | CAL | H5 | 109.6° | 109.5° |
| CAA | CAL | H6 | 109.6° | 109.5° |
| CAL | CAA | H7 | 109.5° | 109.5° |
| CAL | CAA | H8 | 109.5° | 109.5° |
| CAL | CAA | H9 | 109.5° | 109.5° |
| H5 | CAL | H6 | 109.4° | 109.5° |
| H7 | CAA | H8 | 109.5° | 109.5° |
| H7 | CAA | H9 | 109.4° | 109.4° |
| H8 | CAA | H9 | 109.4° | 109.5° |
| H10 | CAB | H11 | 109.4° | 109.5° |
| H10 | CAB | H12 | 109.5° | 109.5° |
| H11 | CAB | H12 | 109.5° | 109.5° |
| H13 | CAC | H14 | 109.4° | 109.5° |
| H13 | CAC | H15 | 109.5° | 109.4° |
| H14 | CAC | H15 | 109.4° | 109.5° |
| H16 | CAO | H17 | 110.4° | 109.4° |
| H18 | CAN | H19 | 113.5° | 109.5° |
| H20 | CAM | H21 | 111.5° | 109.5° |
| H22 | NAD | H23 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAB | OAQ | CAU | OAE | 14.3° | 0.0° |
| CAB | OAQ | CAU | CAX | 159.9° | 180.0° |
| OAQ | CAB | H10 | H11 | 120.0° | 120.0° |
| OAQ | CAB | H10 | H12 | 120.0° | 120.0° |
| OAQ | CAB | H11 | H12 | 120.0° | 120.0° |
| OAQ | CAU | OAE | CAX | 174.1° | 180.0° |
| OAQ | CAU | CAX | CAT | 7.5° | 79.3° |
| OAQ | CAU | CAX | CBB | 171.8° | 100.8° |
| CAU | OAQ | CAB | H10 | 180.0° | 60.0° |
| CAU | OAQ | CAB | H11 | 60.0° | 60.1° |
| CAU | OAQ | CAB | H12 | 60.0° | 180.0° |
| OAE | CAU | CAX | CAT | 178.4° | 100.7° |
| OAE | CAU | CAX | CBB | 14.1° | 79.2° |
| CAU | CAX | CAT | CAC | 6.6° | 0.5° |
| CAU | CAX | CAT | CBB | 166.4° | 179.9° |
| CAU | CAX | CAT | NAP | 172.9° | 179.6° |
| CAU | CAX | CBB | CBA | 30.6° | 75.9° |
| CAU | CAX | CBB | CAY | 143.7° | 163.9° |
| CAU | CAX | CBB | H25 | 77.0° | 43.5° |
| CAC | CAT | CAX | NAP | 179.5° | 180.0° |
| CAC | CAT | CAX | CBB | 173.0° | 179.6° |
| CAC | CAT | NAP | CAW | 144.7° | 162.4° |
| CAT | CAC | H13 | H14 | 120.0° | 120.1° |
| CAT | CAC | H13 | H15 | 120.0° | 120.0° |
| CAT | CAC | H14 | H15 | 120.0° | 120.0° |
| CAC | CAT | NAP | H26 | 35.3° | 17.7° |
| CAH | CAI | CAK | H3 | 180.0° | 180.0° |
| CAI | CAH | CAJ | H2 | 180.0° | 179.9° |
| CAH | CAI | CAK | CBA | 0.4° | 0.3° |
| CAI | CAH | CAJ | CAZ | 0.1° | 0.0° |
| CAI | CAH | CAJ | H1 | 179.9° | 180.0° |
| CAH | CAI | CAK | H4 | 179.6° | 179.9° |
| CAK | CAI | CAH | CAJ | 0.0° | 0.0° |
| CAI | CAK | CBA | H4 | 180.0° | 179.8° |
| CAI | CAK | CBA | CAZ | 0.8° | 0.6° |
| CAI | CAK | CBA | CBB | 180.0° | 180.0° |
| CAK | CAI | CAH | H2 | 180.0° | 179.9° |
| CAH | CAJ | CAZ | H1 | 180.0° | 180.0° |
| CAH | CAJ | CAZ | CBA | 0.3° | 0.3° |
| CAH | CAJ | CAZ | CLAG | 179.2° | 180.0° |
| CAJ | CAH | CAI | H3 | 180.0° | 180.0° |
| CAK | CBA | CBB | CAX | 91.0° | 61.2° |
| CAK | CBA | CAZ | CAJ | 0.8° | 0.6° |
| CAK | CBA | CAZ | CBB | 178.9° | 179.4° |
| CAK | CBA | CAZ | CLAG | 179.5° | 179.7° |
| CAK | CBA | CBB | CAY | 95.2° | 60.0° |
| CBA | CAK | CAI | H3 | 179.6° | 179.7° |
| CAK | CBA | CBB | H25 | 10.6° | 179.4° |
| CAT | CAX | CBB | CBA | 136.2° | 104.2° |
| CAT | CAX | CBB | CAY | 49.5° | 16.0° |
| CAX | CAT | NAP | CAW | 35.7° | 17.6° |
| CAX | CAT | CAC | H13 | 180.0° | 93.5° |
| CAX | CAT | CAC | H14 | 60.0° | 146.4° |
| CAX | CAT | CAC | H15 | 60.0° | 26.4° |
| CAT | CAX | CBB | H25 | 89.7° | 136.4° |
| CAX | CAT | NAP | H26 | 144.3° | 162.3° |
| CBB | CAX | CAT | NAP | 6.5° | 0.3° |
| CAX | CBB | CBA | CAZ | 90.0° | 119.4° |
| CAX | CBB | CBA | CAY | 173.8° | 121.2° |
| CAX | CBB | CBA | H25 | 80.4° | 119.3° |
| CAX | CBB | CAY | H25 | 132.3° | 120.3° |
| CAX | CBB | CAY | CAW | 51.7° | 16.1° |
| CAX | CBB | CAY | CAV | 145.0° | 163.9° |
| CAT | NAP | CAW | H26 | 180.0° | 179.9° |
| CAT | NAP | CAW | CAY | 34.3° | 17.6° |
| CAT | NAP | CAW | CAO | 148.1° | 162.3° |
| NAP | CAT | CAC | H13 | 0.5° | 86.5° |
| NAP | CAT | CAC | H14 | 120.5° | 33.5° |
| NAP | CAT | CAC | H15 | 119.6° | 153.5° |
| CAJ | CAZ | CBA | CLAG | 178.7° | 179.7° |
| CAJ | CAZ | CBA | CBB | 179.7° | 180.0° |
| CAZ | CAJ | CAH | H2 | 179.9° | 179.9° |
| CAZ | CBA | CBB | CAY | 83.8° | 119.4° |
| CBA | CAZ | CAJ | H1 | 179.7° | 179.7° |
| CAZ | CBA | CAK | H4 | 179.2° | 179.6° |
| CAZ | CBA | CBB | H25 | 170.4° | 0.0° |
| CBB | CBA | CAZ | CLAG | 1.6° | 0.3° |
| CBA | CBB | CAY | H25 | 53.2° | 119.5° |
| CBA | CBB | CAY | CAW | 133.9° | 104.2° |
| CBA | CBB | CAY | CAV | 29.5° | 75.9° |
| CBB | CBA | CAK | H4 | 0.0° | 0.2° |
| CLAG | CAZ | CAJ | H1 | 0.8° | 0.0° |
| CBB | CAY | CAW | NAP | 8.8° | 0.4° |
| CBB | CAY | CAW | CAV | 163.7° | 180.0° |
| CBB | CAY | CAW | CAO | 168.7° | 179.7° |
| CBB | CAY | CAV | OAS | 16.0° | 100.6° |
| CBB | CAY | CAV | OAF | 171.4° | 79.3° |
| NAP | CAW | CAY | CAO | 177.5° | 179.9° |
| NAP | CAW | CAY | CAV | 172.4° | 179.6° |
| NAP | CAW | CAO | OAR | 1.9° | 65.2° |
| NAP | CAW | CAO | H16 | 118.1° | 54.8° |
| NAP | CAW | CAO | H17 | 121.9° | 174.8° |
| CAY | CAW | CAO | OAR | 179.5° | 114.8° |
| CAW | CAY | CAV | OAS | 177.3° | 79.4° |
| CAW | CAY | CAV | OAF | 10.1° | 100.7° |
| CAY | CAW | CAO | H16 | 59.4° | 125.1° |
| CAY | CAW | CAO | H17 | 60.5° | 5.2° |
| CAW | CAY | CBB | H25 | 80.6° | 136.4° |
| CAY | CAW | NAP | H26 | 145.7° | 162.3° |
| CAO | CAW | CAY | CAV | 5.1° | 0.4° |
| CAW | CAO | OAR | CAN | 66.7° | 180.0° |
| CAW | CAO | OAR | H16 | 120.0° | 120.1° |
| CAW | CAO | OAR | H17 | 120.0° | 120.0° |
| CAW | CAO | H16 | H17 | 118.8° | 120.0° |
| CAO | CAW | NAP | H26 | 31.9° | 17.7° |
| CAY | CAV | OAS | OAF | 172.4° | 179.9° |
| CAY | CAV | OAS | CAL | 174.2° | 180.0° |
| CAV | CAY | CBB | H25 | 82.7° | 43.6° |
| CAM | CAN | OAR | H18 | 120.0° | 120.0° |
| CAM | CAN | OAR | H19 | 120.0° | 120.0° |
| CAN | CAM | NAD | H20 | 120.0° | 120.0° |
| CAN | CAM | NAD | H21 | 120.0° | 120.0° |
| CAM | CAN | OAR | CAO | 145.6° | 180.0° |
| CAM | CAN | H18 | H19 | 114.2° | 120.1° |
| CAN | CAM | H20 | H21 | 117.4° | 120.0° |
| CAN | CAM | NAD | H22 | 180.0° | 180.0° |
| CAN | CAM | NAD | H23 | 60.0° | 56.0° |
| OAR | CAN | CAM | NAD | 59.9° | 65.0° |
| CAN | OAR | CAO | H16 | 53.3° | 60.0° |
| CAN | OAR | CAO | H17 | 173.3° | 60.0° |
| OAR | CAN | H18 | H19 | 114.3° | 120.0° |
| OAR | CAN | CAM | H20 | 60.1° | 175.0° |
| OAR | CAN | CAM | H21 | 179.9° | 55.0° |
| NAD | CAM | CAN | H18 | 60.1° | 54.9° |
| NAD | CAM | CAN | H19 | 179.9° | 175.0° |
| NAD | CAM | H20 | H21 | 117.3° | 120.0° |
| CAM | NAD | H22 | H23 | 120.0° | 123.9° |
| OAR | CAO | H16 | H17 | 118.8° | 120.0° |
| CAO | OAR | CAN | H18 | 25.6° | 60.0° |
| CAO | OAR | CAN | H19 | 94.4° | 60.0° |
| CAV | OAS | CAL | CAA | 109.2° | 180.0° |
| CAV | OAS | CAL | H5 | 130.8° | 60.0° |
| CAV | OAS | CAL | H6 | 10.8° | 60.0° |
| CAL | OAS | CAV | OAF | 13.5° | 0.0° |
| OAS | CAL | CAA | H5 | 120.0° | 120.0° |
| OAS | CAL | CAA | H6 | 120.0° | 120.0° |
| OAS | CAL | H5 | H6 | 120.2° | 120.0° |
| OAS | CAL | CAA | H7 | 180.0° | 180.0° |
| OAS | CAL | CAA | H8 | 60.0° | 60.0° |
| OAS | CAL | CAA | H9 | 60.0° | 60.0° |
| CAA | CAL | H5 | H6 | 120.1° | 120.0° |
| CAL | CAA | H7 | H8 | 120.0° | 120.0° |
| CAL | CAA | H7 | H9 | 120.0° | 120.0° |
| CAL | CAA | H8 | H9 | 120.0° | 120.1° |
| H1 | CAJ | CAH | H2 | 0.1° | 0.1° |
| H2 | CAH | CAI | H3 | 0.0° | 0.1° |
| H3 | CAI | CAK | H4 | 0.4° | 0.1° |
| H5 | CAL | CAA | H7 | 60.0° | 60.0° |
| H5 | CAL | CAA | H8 | 180.0° | 180.0° |
| H5 | CAL | CAA | H9 | 60.0° | 60.0° |
| H6 | CAL | CAA | H7 | 60.0° | 60.0° |
| H6 | CAL | CAA | H8 | 60.0° | 60.0° |
| H6 | CAL | CAA | H9 | 180.0° | 180.0° |
| H7 | CAA | H8 | H9 | 119.9° | 119.9° |
| H10 | CAB | H11 | H12 | 120.0° | 120.0° |
| H13 | CAC | H14 | H15 | 120.0° | 120.0° |
| H18 | CAN | CAM | H20 | 179.9° | 65.1° |
| H18 | CAN | CAM | H21 | 59.9° | 174.9° |
| H19 | CAN | CAM | H20 | 59.9° | 55.0° |
| H19 | CAN | CAM | H21 | 60.1° | 65.0° |
| H20 | CAM | NAD | H22 | 60.0° | 60.1° |
| H20 | CAM | NAD | H23 | 180.0° | 176.0° |
| H21 | CAM | NAD | H22 | 60.0° | 59.9° |
| H21 | CAM | NAD | H23 | 60.0° | 64.0° |
