G8W
結合
| 原子1 | 原子2 | 結合種別 | 距離 （実験モデル） | 距離 （理想モデル） | 属性 |
| CAE | CAC | doub | 1.38Å | 1.40Å | 芳香族 |
| CAE | CAG | sing | 1.39Å | 1.42Å | 芳香族 |
| OAW | CAU | doub | 1.21Å | 1.27Å | |
| FAI | CAG | sing | 1.35Å | 1.46Å | |
| OBB | CAZ | doub | 1.21Å | 1.27Å | |
| CAC | CAD | sing | 1.39Å | 1.40Å | 芳香族 |
| CAG | NAH | doub | 1.32Å | 1.36Å | 芳香族 |
| CAU | OAV | sing | 1.34Å | 1.27Å | |
| CAU | CAT | sing | 1.51Å | 1.57Å | |
| CAZ | OBA | sing | 1.34Å | 1.27Å | |
| CAZ | CAY | sing | 1.51Å | 1.54Å | |
| CAD | NAJ | sing | 1.40Å | 1.36Å | |
| CAD | CAF | doub | 1.39Å | 1.42Å | 芳香族 |
| CAY | CAX | sing | 1.53Å | 1.53Å | |
| NAH | CAF | sing | 1.32Å | 1.41Å | 芳香族 |
| CAX | CAT | sing | 1.53Å | 1.58Å | |
| NAJ | CAB | sing | 1.35Å | 1.36Å | |
| CAT | NAS | sing | 1.46Å | 1.45Å | |
| CAB | CAK | sing | 1.51Å | 1.54Å | |
| CAB | OBC | doub | 1.21Å | 1.21Å | |
| OBD | CAA | doub | 1.22Å | 1.24Å | |
| NAS | CAA | sing | 1.35Å | 1.37Å | |
| CAK | CAL | sing | 1.53Å | 1.56Å | |
| CAA | N | sing | 1.35Å | 1.37Å | |
| CB | CAL | sing | 1.53Å | 1.51Å | |
| CB | CA | sing | 1.53Å | 1.56Å | |
| N | CA | sing | 1.46Å | 1.48Å | |
| CA | C | sing | 1.51Å | 1.53Å | |
| C | OXT | doub | 1.21Å | 1.27Å | |
| C | O | sing | 1.34Å | 1.26Å | |
| OBA | H1 | sing | 0.97Å | 0.95Å | |
| CAY | H2 | sing | 1.09Å | 1.10Å | |
| CAY | H3 | sing | 1.09Å | 1.10Å | |
| CAX | H4 | sing | 1.09Å | 1.10Å | |
| CAX | H5 | sing | 1.09Å | 1.10Å | |
| CAT | H6 | sing | 1.09Å | 1.10Å | |
| OAV | H7 | sing | 0.97Å | 0.95Å | |
| NAS | H8 | sing | 0.97Å | 1.00Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| CA | H10 | sing | 1.09Å | 1.10Å | |
| O | H11 | sing | 0.97Å | 0.95Å | |
| CB | H12 | sing | 1.09Å | 1.10Å | |
| CB | H13 | sing | 1.09Å | 1.10Å | |
| CAL | H14 | sing | 1.09Å | 1.10Å | |
| CAL | H15 | sing | 1.09Å | 1.10Å | |
| CAK | H16 | sing | 1.09Å | 1.10Å | |
| CAK | H17 | sing | 1.09Å | 1.10Å | |
| NAJ | H18 | sing | 0.97Å | 1.00Å | |
| CAC | H19 | sing | 1.08Å | 1.08Å | |
| CAE | H20 | sing | 1.08Å | 1.08Å | |
| CAF | H21 | sing | 1.08Å | 1.08Å |
角度
| 原子1 | 原子2 | 原子3 | 角度 （実験モデル） | 角度 （理想モデル） |
| CAC | CAE | CAG | 120.3° | 119.2° |
| CAE | CAC | CAD | 120.5° | 118.4° |
| CAE | CAC | H19 | 119.7° | 120.8° |
| CAC | CAE | H20 | 119.8° | 120.4° |
| CAE | CAG | FAI | 121.4° | 119.6° |
| CAE | CAG | NAH | 120.5° | 120.8° |
| CAG | CAE | H20 | 119.9° | 120.4° |
| OAW | CAU | OAV | 125.5° | 120.0° |
| OAW | CAU | CAT | 118.7° | 120.0° |
| FAI | CAG | NAH | 118.1° | 119.6° |
| OBB | CAZ | OBA | 125.2° | 120.1° |
| OBB | CAZ | CAY | 119.5° | 119.9° |
| CAC | CAD | NAJ | 118.9° | 120.5° |
| CAC | CAD | CAF | 117.7° | 119.0° |
| CAD | CAC | H19 | 119.8° | 120.8° |
| CAG | NAH | CAF | 119.5° | 121.8° |
| OAV | CAU | CAT | 115.7° | 120.0° |
| CAU | OAV | H7 | 109.5° | 117.0° |
| CAU | CAT | CAX | 109.1° | 109.5° |
| CAU | CAT | NAS | 104.3° | 109.4° |
| CAU | CAT | H6 | 109.2° | 109.4° |
| OBA | CAZ | CAY | 115.2° | 120.0° |
| CAZ | OBA | H1 | 109.5° | 117.0° |
| CAZ | CAY | CAX | 112.2° | 109.5° |
| CAZ | CAY | H2 | 108.8° | 109.5° |
| CAZ | CAY | H3 | 108.8° | 109.4° |
| NAJ | CAD | CAF | 123.3° | 120.5° |
| CAD | NAJ | CAB | 122.2° | 120.0° |
| CAD | NAJ | H18 | 118.9° | 120.0° |
| CAD | CAF | NAH | 121.5° | 120.7° |
| CAD | CAF | H21 | 119.2° | 119.6° |
| CAY | CAX | CAT | 111.3° | 109.5° |
| CAX | CAY | H2 | 108.8° | 109.5° |
| CAX | CAY | H3 | 108.8° | 109.5° |
| CAY | CAX | H4 | 109.0° | 109.5° |
| CAY | CAX | H5 | 109.0° | 109.5° |
| NAH | CAF | H21 | 119.2° | 119.7° |
| CAX | CAT | NAS | 114.0° | 109.5° |
| CAT | CAX | H4 | 109.0° | 109.5° |
| CAT | CAX | H5 | 109.0° | 109.5° |
| CAX | CAT | H6 | 109.1° | 109.5° |
| NAJ | CAB | CAK | 118.7° | 120.0° |
| NAJ | CAB | OBC | 123.8° | 120.0° |
| CAB | NAJ | H18 | 118.9° | 120.0° |
| CAT | NAS | CAA | 123.4° | 120.0° |
| NAS | CAT | H6 | 110.9° | 109.5° |
| CAT | NAS | H8 | 118.3° | 120.0° |
| CAK | CAB | OBC | 116.7° | 120.0° |
| CAB | CAK | CAL | 112.3° | 109.5° |
| CAB | CAK | H16 | 108.8° | 109.5° |
| CAB | CAK | H17 | 108.8° | 109.4° |
| OBD | CAA | NAS | 121.0° | 120.0° |
| OBD | CAA | N | 123.2° | 120.0° |
| NAS | CAA | N | 115.8° | 120.0° |
| CAA | NAS | H8 | 118.3° | 120.0° |
| CAK | CAL | CB | 112.9° | 109.5° |
| CAK | CAL | H14 | 108.6° | 109.5° |
| CAK | CAL | H15 | 108.6° | 109.5° |
| CAL | CAK | H16 | 108.8° | 109.5° |
| CAL | CAK | H17 | 108.8° | 109.4° |
| CAA | N | CA | 123.8° | 120.0° |
| CAA | N | H9 | 118.1° | 120.0° |
| CAL | CB | CA | 105.8° | 109.5° |
| CAL | CB | H12 | 110.4° | 109.5° |
| CAL | CB | H13 | 110.4° | 109.5° |
| CB | CAL | H14 | 108.6° | 109.5° |
| CB | CAL | H15 | 108.6° | 109.5° |
| CB | CA | N | 106.0° | 109.4° |
| CB | CA | C | 110.8° | 109.5° |
| CB | CA | H10 | 109.4° | 109.5° |
| CA | CB | H12 | 110.4° | 109.5° |
| CA | CB | H13 | 110.4° | 109.5° |
| N | CA | C | 110.3° | 109.5° |
| CA | N | H9 | 118.1° | 120.0° |
| N | CA | H10 | 110.5° | 109.5° |
| CA | C | OXT | 117.3° | 120.0° |
| CA | C | O | 116.4° | 120.0° |
| C | CA | H10 | 109.8° | 109.5° |
| OXT | C | O | 126.1° | 120.0° |
| C | O | H11 | 109.5° | 117.0° |
| H2 | CAY | H3 | 109.5° | 109.5° |
| H4 | CAX | H5 | 109.5° | 109.5° |
| H12 | CB | H13 | 109.5° | 109.4° |
| H14 | CAL | H15 | 109.5° | 109.4° |
| H16 | CAK | H17 | 109.4° | 109.5° |
二面角
| 原子1 | 原子2 | 原子3 | 原子4 | 角度 （実験モデル） | 角度 （理想モデル） |
| CAC | CAE | CAG | H20 | 180.0° | 179.9° |
| CAC | CAE | CAG | FAI | 178.9° | 180.0° |
| CAE | CAC | CAD | H19 | 180.0° | 179.9° |
| CAC | CAE | CAG | NAH | 0.4° | 0.1° |
| CAE | CAC | CAD | NAJ | 177.9° | 180.0° |
| CAE | CAC | CAD | CAF | 2.3° | 0.2° |
| CAE | CAG | FAI | NAH | 179.4° | 179.9° |
| CAG | CAE | CAC | CAD | 1.5° | 0.1° |
| CAE | CAG | NAH | CAF | 0.3° | 0.2° |
| CAG | CAE | CAC | H19 | 178.5° | 180.0° |
| OAW | CAU | OAV | CAT | 179.4° | 180.0° |
| OAW | CAU | CAT | CAX | 84.1° | 120.0° |
| OAW | CAU | CAT | NAS | 153.7° | 0.0° |
| OAW | CAU | CAT | H6 | 35.1° | 120.0° |
| OAW | CAU | OAV | H7 | 0.0° | 0.0° |
| FAI | CAG | NAH | CAF | 179.1° | 179.7° |
| FAI | CAG | CAE | H20 | 1.1° | 0.1° |
| OBB | CAZ | OBA | CAY | 175.8° | 180.0° |
| OBB | CAZ | CAY | CAX | 29.1° | 0.0° |
| OBB | CAZ | OBA | H1 | 0.0° | 0.0° |
| OBB | CAZ | CAY | H2 | 91.3° | 120.0° |
| OBB | CAZ | CAY | H3 | 149.5° | 120.0° |
| CAC | CAD | NAJ | CAF | 175.3° | 179.8° |
| CAC | CAD | CAF | NAH | 2.2° | 0.5° |
| CAC | CAD | NAJ | CAB | 171.2° | 35.1° |
| CAC | CAD | NAJ | H18 | 8.8° | 144.8° |
| CAD | CAC | CAE | H20 | 178.5° | 180.0° |
| CAC | CAD | CAF | H21 | 177.8° | 179.7° |
| CAG | NAH | CAF | CAD | 1.2° | 0.5° |
| NAH | CAG | CAE | H20 | 179.5° | 180.0° |
| CAG | NAH | CAF | H21 | 178.8° | 179.7° |
| OAV | CAU | CAT | CAX | 95.3° | 60.0° |
| OAV | CAU | CAT | NAS | 26.8° | 180.0° |
| OAV | CAU | CAT | H6 | 145.5° | 60.0° |
| CAU | CAT | CAX | CAY | 61.8° | 175.0° |
| CAU | CAT | CAX | NAS | 116.1° | 120.0° |
| CAU | CAT | CAX | H6 | 119.3° | 120.0° |
| CAU | CAT | NAS | H6 | 117.5° | 120.0° |
| CAU | CAT | NAS | CAA | 54.7° | 85.1° |
| CAU | CAT | CAX | H4 | 177.9° | 55.0° |
| CAU | CAT | CAX | H5 | 58.5° | 65.0° |
| CAT | CAU | OAV | H7 | 179.5° | 180.0° |
| CAU | CAT | NAS | H8 | 125.4° | 95.1° |
| OBA | CAZ | CAY | CAX | 154.9° | 180.0° |
| OBA | CAZ | CAY | H2 | 84.7° | 60.0° |
| OBA | CAZ | CAY | H3 | 34.4° | 60.0° |
| CAZ | CAY | CAX | H2 | 120.4° | 120.0° |
| CAZ | CAY | CAX | H3 | 120.4° | 120.0° |
| CAZ | CAY | CAX | CAT | 167.3° | 180.0° |
| CAY | CAZ | OBA | H1 | 175.8° | 180.0° |
| CAZ | CAY | H2 | H3 | 118.8° | 120.0° |
| CAZ | CAY | CAX | H4 | 72.4° | 60.0° |
| CAZ | CAY | CAX | H5 | 47.0° | 60.0° |
| NAJ | CAD | CAF | NAH | 177.6° | 179.7° |
| CAD | NAJ | CAB | H18 | 180.0° | 179.9° |
| CAD | NAJ | CAB | CAK | 178.0° | 175.4° |
| CAD | NAJ | CAB | OBC | 12.1° | 4.6° |
| NAJ | CAD | CAC | H19 | 2.1° | 0.0° |
| NAJ | CAD | CAF | H21 | 2.5° | 0.1° |
| CAD | CAF | NAH | H21 | 180.0° | 179.8° |
| CAF | CAD | NAJ | CAB | 13.5° | 145.1° |
| CAF | CAD | NAJ | H18 | 166.5° | 35.0° |
| CAF | CAD | CAC | H19 | 177.6° | 179.8° |
| CAY | CAX | CAT | H4 | 120.3° | 120.0° |
| CAY | CAX | CAT | H5 | 120.3° | 120.0° |
| CAY | CAX | CAT | NAS | 54.3° | 65.0° |
| CAX | CAY | H2 | H3 | 118.8° | 120.0° |
| CAY | CAX | H4 | H5 | 119.2° | 120.0° |
| CAY | CAX | CAT | H6 | 178.9° | 55.0° |
| CAX | CAT | NAS | H6 | 123.6° | 120.1° |
| CAX | CAT | NAS | CAA | 173.6° | 155.0° |
| CAT | CAX | CAY | H2 | 46.9° | 60.0° |
| CAT | CAX | CAY | H3 | 72.3° | 60.0° |
| CAT | CAX | H4 | H5 | 119.2° | 120.0° |
| CAX | CAT | NAS | H8 | 6.4° | 24.9° |
| NAJ | CAB | CAK | OBC | 170.6° | 179.9° |
| NAJ | CAB | CAK | CAL | 153.5° | 180.0° |
| NAJ | CAB | CAK | H16 | 33.1° | 60.0° |
| NAJ | CAB | CAK | H17 | 86.1° | 60.0° |
| CAT | NAS | CAA | OBD | 16.4° | 0.1° |
| CAT | NAS | CAA | H8 | 180.0° | 179.9° |
| CAT | NAS | CAA | N | 166.1° | 180.0° |
| NAS | CAT | CAX | H4 | 66.0° | 175.0° |
| NAS | CAT | CAX | H5 | 174.6° | 55.0° |
| CAB | CAK | CAL | H16 | 120.4° | 120.0° |
| CAB | CAK | CAL | H17 | 120.4° | 119.9° |
| CAB | CAK | CAL | CB | 73.5° | 180.0° |
| CAB | CAK | CAL | H14 | 166.0° | 60.0° |
| CAB | CAK | CAL | H15 | 47.0° | 60.0° |
| CAB | CAK | H16 | H17 | 118.7° | 120.0° |
| CAK | CAB | NAJ | H18 | 2.0° | 4.7° |
| OBC | CAB | CAK | CAL | 35.9° | 0.0° |
| OBC | CAB | CAK | H16 | 156.3° | 120.0° |
| OBC | CAB | CAK | H17 | 84.6° | 119.9° |
| OBC | CAB | NAJ | H18 | 167.9° | 175.3° |
| OBD | CAA | NAS | N | 177.6° | 179.9° |
| OBD | CAA | N | CA | 0.3° | 0.1° |
| OBD | CAA | NAS | H8 | 163.6° | 180.0° |
| OBD | CAA | N | H9 | 179.7° | 179.9° |
| NAS | CAA | N | CA | 177.8° | 180.0° |
| CAA | NAS | CAT | H6 | 62.8° | 34.9° |
| NAS | CAA | N | H9 | 2.2° | 0.0° |
| CAK | CAL | CB | H14 | 120.5° | 120.0° |
| CAK | CAL | CB | H15 | 120.5° | 120.0° |
| CAK | CAL | CB | CA | 161.2° | 180.0° |
| CAK | CAL | CB | H12 | 79.4° | 60.0° |
| CAK | CAL | CB | H13 | 41.8° | 60.0° |
| CAK | CAL | H14 | H15 | 118.5° | 120.0° |
| CAL | CAK | H16 | H17 | 118.7° | 120.0° |
| CAA | N | CA | CB | 84.6° | 155.0° |
| CAA | N | CA | H9 | 180.0° | 180.0° |
| CAA | N | CA | C | 155.4° | 85.0° |
| N | CAA | NAS | H8 | 14.0° | 0.1° |
| CAA | N | CA | H10 | 33.8° | 35.1° |
| CAL | CB | CA | H12 | 119.4° | 120.0° |
| CAL | CB | CA | H13 | 119.4° | 120.0° |
| CAL | CB | CA | N | 170.9° | 65.0° |
| CAL | CB | CA | C | 69.4° | 175.0° |
| CAL | CB | CA | H10 | 51.8° | 55.0° |
| CAL | CB | H12 | H13 | 121.7° | 120.0° |
| CB | CAL | H14 | H15 | 118.5° | 120.0° |
| CB | CAL | CAK | H16 | 46.9° | 60.0° |
| CB | CAL | CAK | H17 | 166.0° | 60.1° |
| CB | CA | N | C | 120.0° | 120.0° |
| CB | CA | N | H10 | 118.4° | 120.0° |
| CB | CA | C | H10 | 120.9° | 120.0° |
| CB | CA | C | OXT | 79.6° | 120.0° |
| CB | CA | C | O | 96.3° | 60.0° |
| CB | CA | N | H9 | 95.4° | 25.0° |
| CA | CB | H12 | H13 | 121.7° | 120.0° |
| CA | CB | CAL | H14 | 40.7° | 60.0° |
| CA | CB | CAL | H15 | 78.3° | 60.0° |
| N | CA | C | H10 | 122.0° | 120.0° |
| N | CA | C | OXT | 37.4° | 0.0° |
| N | CA | C | O | 146.7° | 179.9° |
| N | CA | CB | H12 | 69.7° | 55.0° |
| N | CA | CB | H13 | 51.5° | 175.0° |
| CA | C | OXT | O | 175.5° | 180.0° |
| C | CA | N | H9 | 24.6° | 95.0° |
| CA | C | O | H11 | 175.5° | 180.0° |
| C | CA | CB | H12 | 50.0° | 65.0° |
| C | CA | CB | H13 | 171.2° | 55.0° |
| OXT | C | CA | H10 | 159.5° | 120.0° |
| OXT | C | O | H11 | 0.0° | 0.1° |
| O | C | CA | H10 | 24.6° | 60.0° |
| H2 | CAY | CAX | H4 | 167.2° | NaN° |
| H2 | CAY | CAX | H5 | 73.4° | 60.0° |
| H3 | CAY | CAX | H4 | 48.0° | 60.0° |
| H3 | CAY | CAX | H5 | 167.4° | 180.0° |
| H4 | CAX | CAT | H6 | 58.7° | 65.0° |
| H5 | CAX | CAT | H6 | 60.8° | 175.0° |
| H6 | CAT | NAS | H8 | 117.2° | 145.0° |
| H9 | N | CA | H10 | 146.2° | 144.9° |
| H10 | CA | CB | H12 | 171.2° | 175.0° |
| H10 | CA | CB | H13 | 67.6° | 65.0° |
| H12 | CB | CAL | H14 | 160.1° | 180.0° |
| H12 | CB | CAL | H15 | 41.1° | 60.0° |
| H13 | CB | CAL | H14 | 78.7° | 60.0° |
| H13 | CB | CAL | H15 | 162.3° | NaN° |
| H14 | CAL | CAK | H16 | 73.6° | 180.0° |
| H14 | CAL | CAK | H17 | 45.5° | 60.0° |
| H15 | CAL | CAK | H16 | 167.4° | 60.0° |
| H15 | CAL | CAK | H17 | 73.5° | 179.9° |
| H19 | CAC | CAE | H20 | 1.6° | 0.1° |
