1S0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAO | PAC | doub | 1.48Å | 1.49Å | |
| OAI | PAA | doub | 1.48Å | 1.51Å | |
| OAP | PAC | sing | 1.61Å | 1.52Å | |
| PAC | OAN | sing | 1.61Å | 1.51Å | |
| PAC | OAK | sing | 1.61Å | 1.62Å | |
| NAS | CBB | sing | 1.38Å | 1.35Å | |
| OAJ | PAA | sing | 1.61Å | 1.50Å | |
| PAA | OAG | sing | 1.61Å | 1.62Å | |
| PAA | OAF | sing | 1.61Å | 1.60Å | |
| OAG | PAB | sing | 1.61Å | 1.60Å | |
| CBA | CBB | sing | 1.41Å | 1.40Å | |
| CBA | CAY | doub | 1.35Å | 1.39Å | |
| OAK | PAB | sing | 1.61Å | 1.61Å | |
| CBB | NAR | doub | 1.33Å | 1.34Å | |
| PAB | OAM | doub | 1.48Å | 1.50Å | |
| PAB | OAL | sing | 1.61Å | 1.51Å | |
| CAY | NAQ | sing | 1.36Å | 1.34Å | |
| OAF | CAX | sing | 1.43Å | 1.42Å | |
| NAR | CAZ | sing | 1.33Å | 1.34Å | |
| NAQ | CAZ | sing | 1.35Å | 1.34Å | |
| NAQ | CAW | sing | 1.46Å | 1.46Å | |
| CAX | CAU | sing | 1.53Å | 1.52Å | |
| CAZ | OAH | doub | 1.22Å | 1.35Å | |
| CAT | CAV | sing | 1.54Å | 1.51Å | |
| CAT | CAU | sing | 1.54Å | 1.53Å | |
| CAT | OAE | sing | 1.43Å | 1.41Å | |
| CAV | CAW | sing | 1.55Å | 1.52Å | |
| CAU | OAD | sing | 1.44Å | 1.42Å | |
| OAD | CAW | sing | 1.44Å | 1.43Å | |
| OAE | H1 | sing | 0.97Å | 0.95Å | |
| OAJ | H2 | sing | 0.97Å | 0.95Å | |
| OAL | H3 | sing | 0.97Å | 0.95Å | |
| OAP | H4 | sing | 0.97Å | 0.95Å | |
| OAN | H5 | sing | 0.97Å | 0.95Å | |
| CAX | H6 | sing | 1.09Å | 1.10Å | |
| CAX | H7 | sing | 1.09Å | 1.10Å | |
| CAU | H8 | sing | 1.09Å | 1.10Å | |
| CAT | H9 | sing | 1.09Å | 1.10Å | |
| CAV | H10 | sing | 1.09Å | 1.10Å | |
| CAV | H11 | sing | 1.09Å | 1.10Å | |
| CAW | H12 | sing | 1.09Å | 1.10Å | |
| CAY | H13 | sing | 1.08Å | 1.08Å | |
| CBA | H14 | sing | 1.08Å | 1.08Å | |
| NAS | H15 | sing | 0.97Å | 1.00Å | |
| NAS | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAO | PAC | OAP | 116.7° | 109.5° |
| OAO | PAC | OAN | 113.5° | 109.5° |
| OAO | PAC | OAK | 104.7° | 109.5° |
| OAI | PAA | OAJ | 121.0° | 109.5° |
| OAI | PAA | OAG | 105.7° | 109.5° |
| OAI | PAA | OAF | 108.3° | 109.4° |
| OAP | PAC | OAN | 112.0° | 109.5° |
| OAP | PAC | OAK | 105.4° | 109.5° |
| PAC | OAP | H4 | 109.5° | 114.0° |
| OAN | PAC | OAK | 102.9° | 109.4° |
| PAC | OAN | H5 | 109.5° | 114.0° |
| PAC | OAK | PAB | 128.0° | 134.0° |
| NAS | CBB | CBA | 121.6° | 120.2° |
| NAS | CBB | NAR | 118.7° | 120.2° |
| CBB | NAS | H15 | 120.0° | 120.0° |
| CBB | NAS | H16 | 120.0° | 120.1° |
| OAJ | PAA | OAG | 109.0° | 109.5° |
| OAJ | PAA | OAF | 111.0° | 109.5° |
| PAA | OAJ | H2 | 109.5° | 114.0° |
| OAG | PAA | OAF | 99.6° | 109.5° |
| PAA | OAG | PAB | 126.4° | 134.0° |
| PAA | OAF | CAX | 123.7° | 123.0° |
| OAG | PAB | OAK | 102.8° | 109.5° |
| OAG | PAB | OAM | 114.2° | 109.5° |
| OAG | PAB | OAL | 106.0° | 109.5° |
| CBB | CBA | CAY | 118.0° | 119.0° |
| CBA | CBB | NAR | 119.7° | 119.6° |
| CBB | CBA | H14 | 121.0° | 120.5° |
| CBA | CAY | NAQ | 120.3° | 119.3° |
| CBA | CAY | H13 | 119.8° | 120.3° |
| CAY | CBA | H14 | 121.0° | 120.5° |
| OAK | PAB | OAM | 110.7° | 109.4° |
| OAK | PAB | OAL | 105.1° | 109.5° |
| CBB | NAR | CAZ | 120.3° | 120.7° |
| OAM | PAB | OAL | 116.7° | 109.5° |
| PAB | OAL | H3 | 109.5° | 114.0° |
| CAY | NAQ | CAZ | 119.6° | 120.3° |
| CAY | NAQ | CAW | 120.6° | 119.8° |
| NAQ | CAY | H13 | 119.9° | 120.4° |
| OAF | CAX | CAU | 107.5° | 109.5° |
| OAF | CAX | H6 | 110.0° | 109.5° |
| OAF | CAX | H7 | 110.0° | 109.5° |
| NAR | CAZ | NAQ | 122.1° | 121.1° |
| NAR | CAZ | OAH | 116.8° | 119.4° |
| CAZ | NAQ | CAW | 119.8° | 119.8° |
| NAQ | CAZ | OAH | 121.1° | 119.5° |
| NAQ | CAW | CAV | 111.5° | 110.4° |
| NAQ | CAW | OAD | 109.1° | 110.5° |
| NAQ | CAW | H12 | 109.6° | 110.3° |
| CAX | CAU | CAT | 112.0° | 110.4° |
| CAX | CAU | OAD | 111.0° | 110.3° |
| CAU | CAX | H6 | 110.0° | 109.4° |
| CAU | CAX | H7 | 109.9° | 109.5° |
| CAX | CAU | H8 | 109.0° | 110.3° |
| CAV | CAT | CAU | 103.8° | 104.1° |
| CAV | CAT | OAE | 113.1° | 110.5° |
| CAT | CAV | CAW | 104.2° | 104.1° |
| CAV | CAT | H9 | 109.6° | 110.5° |
| CAT | CAV | H10 | 110.8° | 110.6° |
| CAT | CAV | H11 | 110.8° | 110.6° |
| CAU | CAT | OAE | 109.7° | 110.5° |
| CAT | CAU | OAD | 105.6° | 104.8° |
| CAT | CAU | H8 | 108.9° | 110.5° |
| CAU | CAT | H9 | 109.3° | 110.5° |
| CAT | OAE | H1 | 109.5° | 114.0° |
| OAE | CAT | H9 | 111.0° | 110.6° |
| CAV | CAW | OAD | 107.7° | 104.8° |
| CAW | CAV | H10 | 110.8° | 110.5° |
| CAW | CAV | H11 | 110.8° | 110.5° |
| CAV | CAW | H12 | 108.8° | 110.3° |
| CAU | OAD | CAW | 110.4° | 105.3° |
| OAD | CAU | H8 | 110.3° | 110.3° |
| OAD | CAW | H12 | 110.1° | 110.4° |
| H6 | CAX | H7 | 109.5° | 109.5° |
| H10 | CAV | H11 | 109.5° | 110.5° |
| H15 | NAS | H16 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAO | PAC | OAP | OAN | 133.2° | 120.1° |
| OAO | PAC | OAP | OAK | 115.6° | 120.0° |
| OAO | PAC | OAN | OAK | 112.5° | 120.0° |
| OAO | PAC | OAK | PAB | 127.7° | 40.0° |
| OAO | PAC | OAP | H4 | 0.0° | 180.0° |
| OAO | PAC | OAN | H5 | 0.0° | 60.0° |
| OAI | PAA | OAJ | OAG | 122.7° | 120.0° |
| OAI | PAA | OAJ | OAF | 128.6° | 120.0° |
| OAI | PAA | OAG | OAF | 112.2° | 120.0° |
| OAI | PAA | OAG | PAB | 173.0° | 45.0° |
| OAI | PAA | OAF | CAX | 173.6° | 55.0° |
| OAI | PAA | OAJ | H2 | 0.0° | 180.0° |
| OAP | PAC | OAN | OAK | 112.7° | 120.0° |
| OAP | PAC | OAK | PAB | 4.1° | 80.0° |
| OAP | PAC | OAN | H5 | 134.7° | 60.0° |
| OAN | PAC | OAK | PAB | 113.4° | 160.0° |
| OAN | PAC | OAP | H4 | 133.2° | 59.9° |
| PAC | OAK | PAB | OAG | 76.3° | 165.0° |
| PAC | OAK | PAB | OAM | 46.1° | 45.0° |
| PAC | OAK | PAB | OAL | 173.0° | 75.0° |
| OAK | PAC | OAP | H4 | 115.6° | 60.0° |
| OAK | PAC | OAN | H5 | 112.6° | 180.0° |
| NAS | CBB | CBA | NAR | 179.4° | 180.0° |
| NAS | CBB | CBA | CAY | 179.2° | 180.0° |
| NAS | CBB | NAR | CAZ | 179.9° | 180.0° |
| NAS | CBB | CBA | H14 | 0.8° | 0.1° |
| CBB | NAS | H15 | H16 | 179.9° | 180.0° |
| OAJ | PAA | OAG | OAF | 116.2° | 120.0° |
| OAJ | PAA | OAG | PAB | 41.4° | 75.0° |
| OAJ | PAA | OAF | CAX | 38.5° | 64.9° |
| PAA | OAG | PAB | OAK | 135.4° | 160.0° |
| PAA | OAG | PAB | OAM | 15.4° | 40.0° |
| PAA | OAG | PAB | OAL | 114.5° | 80.0° |
| OAG | PAA | OAF | CAX | 76.3° | 175.0° |
| OAG | PAA | OAJ | H2 | 122.7° | 60.0° |
| OAF | PAA | OAG | PAB | 74.8° | 165.0° |
| PAA | OAF | CAX | CAU | 156.6° | 180.0° |
| OAF | PAA | OAJ | H2 | 128.5° | 60.1° |
| PAA | OAF | CAX | H6 | 83.7° | 60.0° |
| PAA | OAF | CAX | H7 | 37.0° | 60.1° |
| OAG | PAB | OAK | OAM | 122.4° | 120.0° |
| OAG | PAB | OAK | OAL | 110.7° | 120.0° |
| OAG | PAB | OAM | OAL | 124.4° | 120.0° |
| OAG | PAB | OAL | H3 | 128.5° | 60.0° |
| CBB | CBA | CAY | H14 | 180.0° | 179.9° |
| CBB | CBA | CAY | NAQ | 1.0° | 0.0° |
| CBA | CBB | NAR | CAZ | 0.6° | 0.1° |
| CBB | CBA | CAY | H13 | 178.9° | 180.0° |
| CBA | CBB | NAS | H15 | 179.3° | 0.0° |
| CBA | CBB | NAS | H16 | 0.6° | 179.9° |
| CAY | CBA | CBB | NAR | 1.4° | 0.1° |
| CBA | CAY | NAQ | H13 | 180.0° | 179.9° |
| CBA | CAY | NAQ | CAZ | 0.2° | 0.0° |
| CBA | CAY | NAQ | CAW | 179.2° | 179.7° |
| OAK | PAB | OAM | OAL | 120.1° | 120.0° |
| OAK | PAB | OAL | H3 | 123.1° | 60.0° |
| CBB | NAR | CAZ | NAQ | 0.8° | 0.1° |
| CBB | NAR | CAZ | OAH | 179.0° | 179.7° |
| NAR | CBB | CBA | H14 | 178.5° | 180.0° |
| NAR | CBB | NAS | H15 | 0.0° | 180.0° |
| NAR | CBB | NAS | H16 | 180.0° | 0.0° |
| OAM | PAB | OAL | H3 | 0.0° | 179.9° |
| CAY | NAQ | CAZ | NAR | 1.2° | 0.1° |
| CAY | NAQ | CAZ | CAW | 178.9° | 179.7° |
| CAY | NAQ | CAZ | OAH | 178.6° | 179.7° |
| CAY | NAQ | CAW | CAV | 73.9° | 120.3° |
| CAY | NAQ | CAW | OAD | 45.0° | 4.8° |
| CAY | NAQ | CAW | H12 | 165.5° | 117.5° |
| NAQ | CAY | CBA | H14 | 178.9° | 180.0° |
| OAF | CAX | CAU | H6 | 119.7° | 120.0° |
| OAF | CAX | CAU | H7 | 119.7° | 120.0° |
| OAF | CAX | CAU | CAT | 63.4° | 178.2° |
| OAF | CAX | CAU | OAD | 54.4° | 66.4° |
| OAF | CAX | H6 | H7 | 121.0° | 120.0° |
| OAF | CAX | CAU | H8 | 176.1° | 55.8° |
| NAR | CAZ | NAQ | OAH | 179.8° | 179.7° |
| NAR | CAZ | NAQ | CAW | 179.9° | 179.7° |
| CAZ | NAQ | CAW | CAV | 105.0° | 60.0° |
| CAZ | NAQ | CAW | OAD | 136.1° | 175.4° |
| CAZ | NAQ | CAW | H12 | 15.6° | 62.2° |
| CAZ | NAQ | CAY | H13 | 179.8° | 180.0° |
| CAW | NAQ | CAZ | OAH | 0.4° | 0.0° |
| NAQ | CAW | CAV | CAT | 104.7° | 143.0° |
| NAQ | CAW | CAV | OAD | 119.7° | 119.0° |
| NAQ | CAW | CAV | H12 | 121.0° | 122.2° |
| NAQ | CAW | OAD | CAU | 124.5° | 159.3° |
| NAQ | CAW | OAD | H12 | 120.3° | 122.3° |
| NAQ | CAW | CAV | H10 | 136.1° | 98.4° |
| NAQ | CAW | CAV | H11 | 14.4° | 24.3° |
| CAW | NAQ | CAY | H13 | 0.9° | 0.3° |
| CAX | CAU | CAT | CAV | 149.6° | 142.8° |
| CAX | CAU | CAT | OAD | 121.0° | 118.8° |
| CAX | CAU | CAT | H8 | 120.6° | 122.3° |
| CAX | CAU | CAT | OAE | 89.2° | 98.5° |
| CAX | CAU | OAD | H8 | 120.9° | 122.2° |
| CAX | CAU | OAD | CAW | 141.7° | 159.3° |
| CAU | CAX | H6 | H7 | 120.9° | 120.0° |
| CAX | CAU | CAT | H9 | 32.7° | 24.2° |
| CAV | CAT | CAU | OAE | 121.2° | 118.7° |
| CAV | CAT | CAU | H9 | 116.9° | 118.6° |
| CAV | CAT | OAE | H9 | 123.6° | 122.7° |
| CAT | CAV | CAW | H10 | 119.2° | 118.7° |
| CAT | CAV | CAW | H11 | 119.2° | 118.7° |
| CAV | CAT | CAU | OAD | 28.7° | 23.9° |
| CAT | CAV | CAW | OAD | 15.0° | 24.0° |
| CAV | CAT | OAE | H1 | 180.0° | 61.4° |
| CAV | CAT | CAU | H8 | 89.8° | 94.9° |
| CAT | CAV | H10 | H11 | 122.5° | 122.8° |
| CAT | CAV | CAW | H12 | 134.3° | 94.8° |
| CAU | CAT | OAE | H9 | 120.9° | 122.7° |
| CAU | CAT | CAV | CAW | 26.1° | 0.0° |
| CAT | CAU | OAD | H8 | 117.5° | 118.9° |
| CAT | CAU | OAD | CAW | 20.1° | 40.5° |
| CAU | CAT | OAE | H1 | 64.6° | 176.1° |
| CAT | CAU | CAX | H6 | 176.9° | 58.1° |
| CAT | CAU | CAX | H7 | 56.3° | 61.9° |
| CAU | CAT | CAV | H10 | 93.1° | 118.7° |
| CAU | CAT | CAV | H11 | 145.2° | 118.6° |
| OAE | CAT | CAV | CAW | 145.0° | 118.7° |
| OAE | CAT | CAU | OAD | 149.9° | 142.6° |
| OAE | CAT | CAU | H8 | 31.4° | 23.8° |
| OAE | CAT | CAV | H10 | 25.8° | 0.0° |
| OAE | CAT | CAV | H11 | 95.8° | 122.7° |
| CAV | CAW | OAD | CAU | 3.3° | 40.5° |
| CAV | CAW | OAD | H12 | 118.5° | 118.8° |
| CAW | CAV | CAT | H9 | 90.6° | 118.6° |
| CAW | CAV | H10 | H11 | 122.5° | 122.6° |
| OAD | CAU | CAX | H6 | 65.3° | 173.6° |
| OAD | CAU | CAX | H7 | 174.1° | 53.6° |
| OAD | CAU | CAT | H9 | 88.2° | 94.7° |
| CAU | OAD | CAW | H12 | 115.2° | 78.3° |
| CAW | OAD | CAU | H8 | 97.4° | 78.5° |
| OAD | CAW | CAV | H10 | 104.2° | 142.7° |
| OAD | CAW | CAV | H11 | 134.1° | 94.7° |
| H1 | OAE | CAT | H9 | 56.4° | 61.2° |
| H6 | CAX | CAU | H8 | 56.4° | 64.3° |
| H7 | CAX | CAU | H8 | 64.2° | 175.7° |
| H8 | CAU | CAT | H9 | 153.3° | 146.5° |
| H9 | CAT | CAV | H10 | 150.2° | 122.8° |
| H9 | CAT | CAV | H11 | 28.5° | 0.0° |
| H10 | CAV | CAW | H12 | 15.1° | 23.8° |
| H11 | CAV | CAW | H12 | 106.6° | 146.5° |
| H13 | CAY | CBA | H14 | 1.1° | 0.1° |
