SMX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAG | CAH | doub | 1.38Å | 1.37Å | Aromatic |
| CAG | CAI | sing | 1.38Å | 1.40Å | Aromatic |
| CAH | CAJ | sing | 1.38Å | 1.36Å | Aromatic |
| CAI | CAK | doub | 1.38Å | 1.37Å | Aromatic |
| CAJ | CAY | doub | 1.38Å | 1.39Å | Aromatic |
| CAK | CAY | sing | 1.38Å | 1.38Å | Aromatic |
| CAY | CBA | sing | 1.51Å | 1.50Å | |
| CBA | OAF | sing | 1.43Å | 1.22Å | |
| CBA | CAU | sing | 1.51Å | 1.49Å | |
| OAC | CAU | doub | 1.21Å | 1.24Å | |
| CAU | N | sing | 1.35Å | 1.32Å | |
| N | CA | sing | 1.46Å | 1.47Å | |
| CA | C | sing | 1.50Å | 1.51Å | |
| CA | CB | sing | 1.51Å | 1.55Å | |
| O | C | doub | 1.21Å | 1.19Å | |
| C | NBD | sing | 1.33Å | 1.30Å | |
| CB | SAS | sing | 1.82Å | 1.78Å | |
| CB | NBD | sing | 1.48Å | 1.47Å | |
| SAS | CAM | sing | 1.82Å | 1.85Å | |
| NBD | CAX | sing | 1.41Å | 1.38Å | |
| CAX | CAT | sing | 1.47Å | 1.48Å | |
| CAX | CAV | doub | 1.32Å | 1.38Å | |
| CAM | CAV | sing | 1.49Å | 1.55Å | |
| OAB | CAT | doub | 1.21Å | 1.26Å | |
| NAN | NAO | sing | 1.28Å | 1.22Å | Aromatic |
| NAN | NAP | doub | 1.29Å | 1.22Å | Aromatic |
| CAT | OAE | sing | 1.35Å | 1.23Å | |
| CAV | CAL | sing | 1.51Å | 1.50Å | |
| NAO | CAZ | doub | 1.32Å | 1.30Å | Aromatic |
| NAP | NBE | sing | 1.41Å | 1.20Å | Aromatic |
| CAZ | NBE | sing | 1.35Å | 1.28Å | Aromatic |
| CAZ | SAR | sing | 1.76Å | 1.65Å | |
| CAL | SAR | sing | 1.81Å | 1.89Å | |
| NBE | CAA | sing | 1.47Å | 1.42Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| CA | H2 | sing | 1.09Å | 1.10Å | |
| CB | H3 | sing | 1.09Å | 1.10Å | |
| CAA | H4 | sing | 1.09Å | 1.10Å | |
| CAA | H5 | sing | 1.09Å | 1.10Å | |
| CAA | H6 | sing | 1.09Å | 1.10Å | |
| OAE | H7 | sing | 0.97Å | 0.95Å | |
| CAG | H8 | sing | 1.08Å | 1.08Å | |
| CAH | H9 | sing | 1.08Å | 1.08Å | |
| CAI | H10 | sing | 1.08Å | 1.08Å | |
| CAJ | H11 | sing | 1.08Å | 1.08Å | |
| CAK | H12 | sing | 1.08Å | 1.08Å | |
| CAL | H13 | sing | 1.09Å | 1.10Å | |
| CAL | H14 | sing | 1.09Å | 1.10Å | |
| CAM | H15 | sing | 1.09Å | 1.10Å | |
| CAM | H16 | sing | 1.09Å | 1.10Å | |
| OAF | H17 | sing | 0.97Å | 0.95Å | |
| CBA | H18 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAH | CAG | CAI | 121.1° | 120.0° |
| CAG | CAH | CAJ | 119.6° | 120.0° |
| CAH | CAG | H8 | 119.5° | 120.0° |
| CAG | CAH | H9 | 120.2° | 120.0° |
| CAG | CAI | CAK | 119.5° | 120.0° |
| CAI | CAG | H8 | 119.4° | 120.0° |
| CAG | CAI | H10 | 120.2° | 120.0° |
| CAH | CAJ | CAY | 119.8° | 120.0° |
| CAJ | CAH | H9 | 120.2° | 120.0° |
| CAH | CAJ | H11 | 120.1° | 120.0° |
| CAI | CAK | CAY | 118.8° | 120.0° |
| CAK | CAI | H10 | 120.3° | 120.0° |
| CAI | CAK | H12 | 120.6° | 120.0° |
| CAJ | CAY | CAK | 121.2° | 120.0° |
| CAJ | CAY | CBA | 117.2° | 120.0° |
| CAY | CAJ | H11 | 120.1° | 120.0° |
| CAK | CAY | CBA | 121.6° | 120.0° |
| CAY | CAK | H12 | 120.6° | 120.0° |
| CAY | CBA | OAF | 103.6° | 109.5° |
| CAY | CBA | CAU | 110.5° | 109.5° |
| CAY | CBA | H18 | 99.9° | 109.5° |
| OAF | CBA | CAU | 135.0° | 109.5° |
| CBA | OAF | H17 | 109.5° | 114.0° |
| OAF | CBA | H18 | 102.2° | 109.5° |
| CBA | CAU | OAC | 118.5° | 120.0° |
| CBA | CAU | N | 118.9° | 120.0° |
| CAU | CBA | H18 | 100.0° | 109.4° |
| OAC | CAU | N | 122.3° | 120.0° |
| CAU | N | CA | 120.3° | 120.0° |
| CAU | N | H1 | 119.9° | 120.0° |
| N | CA | C | 110.7° | 114.0° |
| N | CA | CB | 115.6° | 114.0° |
| CA | N | H1 | 119.8° | 120.0° |
| N | CA | H2 | 115.4° | 113.1° |
| C | CA | CB | 82.1° | 84.8° |
| CA | C | O | 135.0° | 133.5° |
| CA | C | NBD | 96.3° | 93.1° |
| C | CA | H2 | 114.6° | 114.0° |
| CA | CB | SAS | 123.0° | 115.6° |
| CA | CB | NBD | 88.2° | 86.8° |
| CB | CA | H2 | 114.1° | 114.1° |
| CA | CB | H3 | 112.2° | 114.9° |
| O | C | NBD | 128.4° | 133.4° |
| C | NBD | CB | 93.2° | 92.6° |
| C | NBD | CAX | 142.1° | 139.9° |
| SAS | CB | NBD | 109.1° | 106.3° |
| CB | SAS | CAM | 89.4° | 100.7° |
| SAS | CB | H3 | 109.2° | 114.0° |
| CB | NBD | CAX | 124.4° | 127.1° |
| NBD | CB | H3 | 113.5° | 116.2° |
| SAS | CAM | CAV | 110.8° | 112.1° |
| SAS | CAM | H15 | 109.1° | 108.9° |
| SAS | CAM | H16 | 109.1° | 109.0° |
| NBD | CAX | CAT | 121.1° | 119.9° |
| NBD | CAX | CAV | 121.0° | 120.1° |
| CAT | CAX | CAV | 117.6° | 120.0° |
| CAX | CAT | OAB | 115.8° | 120.0° |
| CAX | CAT | OAE | 122.4° | 120.0° |
| CAX | CAV | CAM | 120.3° | 128.3° |
| CAX | CAV | CAL | 124.0° | 115.8° |
| CAM | CAV | CAL | 114.8° | 115.9° |
| CAV | CAM | H15 | 109.2° | 109.0° |
| CAV | CAM | H16 | 109.1° | 109.0° |
| OAB | CAT | OAE | 121.7° | 120.0° |
| NAO | NAN | NAP | 111.5° | 110.3° |
| NAN | NAO | CAZ | 103.7° | 110.5° |
| NAN | NAP | NBE | 110.7° | 106.8° |
| CAT | OAE | H7 | 109.5° | 117.1° |
| CAV | CAL | SAR | 107.5° | 109.5° |
| CAV | CAL | H13 | 110.0° | 109.5° |
| CAV | CAL | H14 | 109.9° | 109.5° |
| NAO | CAZ | NBE | 108.3° | 107.1° |
| NAO | CAZ | SAR | 124.3° | 126.5° |
| NAP | NBE | CAZ | 105.7° | 105.3° |
| NAP | NBE | CAA | 127.5° | 127.4° |
| NBE | CAZ | SAR | 127.3° | 126.5° |
| CAZ | NBE | CAA | 126.7° | 127.3° |
| CAZ | SAR | CAL | 101.6° | 100.0° |
| SAR | CAL | H13 | 110.0° | 109.5° |
| SAR | CAL | H14 | 110.0° | 109.4° |
| NBE | CAA | H4 | 109.5° | 109.5° |
| NBE | CAA | H5 | 109.5° | 109.5° |
| NBE | CAA | H6 | 109.5° | 109.4° |
| H4 | CAA | H5 | 109.4° | 109.5° |
| H4 | CAA | H6 | 109.5° | 109.4° |
| H5 | CAA | H6 | 109.5° | 109.5° |
| H13 | CAL | H14 | 109.5° | 109.5° |
| H15 | CAM | H16 | 109.5° | 108.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAH | CAG | CAI | H8 | 180.0° | 179.6° |
| CAG | CAH | CAJ | H9 | 180.0° | 179.8° |
| CAH | CAG | CAI | CAK | 1.1° | 0.2° |
| CAG | CAH | CAJ | CAY | 0.3° | 0.0° |
| CAH | CAG | CAI | H10 | 178.9° | 180.0° |
| CAG | CAH | CAJ | H11 | 179.7° | 179.9° |
| CAI | CAG | CAH | CAJ | 0.9° | 0.1° |
| CAG | CAI | CAK | H10 | 180.0° | 179.9° |
| CAG | CAI | CAK | CAY | 0.0° | 0.1° |
| CAI | CAG | CAH | H9 | 179.1° | 180.0° |
| CAG | CAI | CAK | H12 | 179.9° | 180.0° |
| CAH | CAJ | CAY | H11 | 180.0° | 180.0° |
| CAH | CAJ | CAY | CAK | 1.4° | 0.0° |
| CAH | CAJ | CAY | CBA | 179.1° | 180.0° |
| CAJ | CAH | CAG | H8 | 179.1° | 179.7° |
| CAI | CAK | CAY | CAJ | 1.2° | 0.0° |
| CAI | CAK | CAY | H12 | 180.0° | 179.9° |
| CAI | CAK | CAY | CBA | 178.8° | 180.0° |
| CAK | CAI | CAG | H8 | 178.9° | 179.7° |
| CAJ | CAY | CAK | CBA | 177.7° | 180.0° |
| CAJ | CAY | CBA | OAF | 92.8° | 145.0° |
| CAJ | CAY | CBA | CAU | 117.1° | 95.0° |
| CAY | CAJ | CAH | H9 | 179.7° | 179.9° |
| CAJ | CAY | CAK | H12 | 178.9° | 179.9° |
| CAJ | CAY | CBA | H18 | 12.4° | 24.9° |
| CAK | CAY | CBA | OAF | 89.4° | 35.0° |
| CAK | CAY | CBA | CAU | 60.7° | 85.0° |
| CAY | CAK | CAI | H10 | 180.0° | 180.0° |
| CAK | CAY | CAJ | H11 | 178.6° | 180.0° |
| CAK | CAY | CBA | H18 | 165.3° | 155.1° |
| CAY | CBA | OAF | CAU | 138.6° | 120.0° |
| CAY | CBA | OAF | H18 | 103.5° | 120.0° |
| CAY | CBA | CAU | H18 | 104.6° | 120.0° |
| CAY | CBA | CAU | OAC | 57.2° | 115.0° |
| CAY | CBA | CAU | N | 128.8° | 65.0° |
| CBA | CAY | CAJ | H11 | 0.9° | 0.0° |
| CBA | CAY | CAK | H12 | 1.2° | 0.0° |
| CAY | CBA | OAF | H17 | 180.0° | 60.0° |
| OAF | CBA | CAU | H18 | 118.7° | 120.0° |
| OAF | CBA | CAU | OAC | 166.1° | 5.0° |
| OAF | CBA | CAU | N | 7.9° | 175.0° |
| CBA | CAU | OAC | N | 173.7° | 180.0° |
| CBA | CAU | N | CA | 179.8° | 180.0° |
| CBA | CAU | N | H1 | 0.2° | 0.0° |
| CAU | CBA | OAF | H17 | 41.3° | 60.0° |
| OAC | CAU | N | CA | 6.1° | 0.0° |
| OAC | CAU | N | H1 | 173.9° | 180.0° |
| OAC | CAU | CBA | H18 | 47.4° | 125.0° |
| CAU | N | CA | H1 | 180.0° | 180.0° |
| CAU | N | CA | C | 156.5° | 104.5° |
| CAU | N | CA | CB | 112.4° | 160.4° |
| CAU | N | CA | H2 | 24.3° | 27.9° |
| N | CAU | CBA | H18 | 126.5° | 55.0° |
| N | CA | C | CB | 114.4° | 114.0° |
| N | CA | C | H2 | 132.6° | 131.9° |
| N | CA | CB | H2 | 137.3° | 132.0° |
| N | CA | C | O | 61.3° | 78.5° |
| N | CA | C | NBD | 111.7° | 101.3° |
| N | CA | CB | SAS | 4.9° | 3.9° |
| N | CA | CB | NBD | 106.8° | 102.7° |
| N | CA | CB | H3 | 138.4° | 139.9° |
| C | CA | CB | H2 | 113.5° | 114.0° |
| CA | C | O | NBD | 171.1° | 179.8° |
| C | CA | CB | SAS | 114.2° | 117.8° |
| C | CA | CB | NBD | 2.4° | 11.3° |
| CA | C | NBD | CAX | 170.7° | 158.9° |
| C | CA | N | H1 | 23.5° | 75.5° |
| C | CA | CB | H3 | 112.3° | 106.1° |
| CB | CA | C | O | 175.7° | 167.5° |
| CA | CB | SAS | NBD | 100.7° | 94.3° |
| CA | CB | SAS | H3 | 134.7° | 136.4° |
| CA | CB | NBD | H3 | 113.5° | 116.2° |
| CA | CB | SAS | CAM | 166.7° | 146.1° |
| CA | CB | NBD | CAX | 172.4° | 160.5° |
| CB | CA | N | H1 | 67.6° | 19.7° |
| O | C | NBD | CB | 176.5° | 167.3° |
| O | C | NBD | CAX | 2.9° | 21.0° |
| O | C | CA | H2 | 71.3° | 53.4° |
| C | NBD | CB | SAS | 127.3° | 128.6° |
| C | NBD | CB | CAX | 175.2° | 173.3° |
| C | NBD | CAX | CAT | 22.1° | 26.9° |
| C | NBD | CAX | CAV | 164.8° | 153.1° |
| NBD | C | CA | H2 | 115.7° | 126.8° |
| C | NBD | CB | H3 | 110.7° | 103.4° |
| SAS | CB | NBD | H3 | 122.0° | 128.0° |
| SAS | CB | NBD | CAX | 48.0° | 44.7° |
| CB | SAS | CAM | CAV | 61.7° | 43.4° |
| SAS | CB | CA | H2 | 132.3° | 128.1° |
| CB | SAS | CAM | H15 | 58.5° | 77.3° |
| CB | SAS | CAM | H16 | 178.1° | 164.0° |
| NBD | CB | SAS | CAM | 66.0° | 51.8° |
| CB | NBD | CAX | CAT | 165.7° | 163.4° |
| CB | NBD | CAX | CAV | 7.5° | 16.6° |
| NBD | CB | CA | H2 | 115.9° | 125.3° |
| SAS | CAM | CAV | CAX | 36.3° | 21.3° |
| SAS | CAM | CAV | H15 | 120.2° | 120.6° |
| SAS | CAM | CAV | H16 | 120.2° | 120.7° |
| SAS | CAM | CAV | CAL | 153.8° | 158.7° |
| CAM | SAS | CB | H3 | 58.6° | 77.5° |
| SAS | CAM | H15 | H16 | 119.4° | 118.7° |
| NBD | CAX | CAT | CAV | 173.4° | 180.0° |
| NBD | CAX | CAV | CAM | 1.9° | 2.1° |
| NBD | CAX | CAT | OAB | 41.3° | 87.1° |
| NBD | CAX | CAT | OAE | 141.1° | 92.9° |
| NBD | CAX | CAV | CAL | 170.9° | 177.9° |
| CAX | NBD | CB | H3 | 74.0° | 83.3° |
| CAT | CAX | CAV | CAM | 171.5° | 177.9° |
| CAX | CAT | OAB | OAE | 177.7° | 179.9° |
| CAT | CAX | CAV | CAL | 2.5° | 2.1° |
| CAX | CAT | OAE | H7 | 177.5° | 180.0° |
| CAX | CAV | CAM | CAL | 170.0° | 180.0° |
| CAV | CAX | CAT | OAB | 132.1° | 92.9° |
| CAV | CAX | CAT | OAE | 45.5° | 87.1° |
| CAX | CAV | CAL | SAR | 112.2° | 102.1° |
| CAX | CAV | CAL | H13 | 128.1° | 17.9° |
| CAX | CAV | CAL | H14 | 7.5° | 138.0° |
| CAX | CAV | CAM | H15 | 84.0° | 99.3° |
| CAX | CAV | CAM | H16 | 156.4° | 142.0° |
| CAM | CAV | CAL | SAR | 57.4° | 77.9° |
| CAM | CAV | CAL | H13 | 62.3° | 162.0° |
| CAM | CAV | CAL | H14 | 177.1° | 42.0° |
| CAV | CAM | H15 | H16 | 119.4° | 118.7° |
| OAB | CAT | OAE | H7 | 0.0° | 0.0° |
| NAO | NAN | NAP | NBE | 2.4° | 0.2° |
| NAN | NAO | CAZ | NBE | 0.0° | 0.2° |
| NAN | NAO | CAZ | SAR | 177.8° | 180.0° |
| NAP | NAN | NAO | CAZ | 1.3° | 0.0° |
| NAN | NAP | NBE | CAZ | 2.2° | 0.3° |
| NAN | NAP | NBE | CAA | 179.2° | 180.0° |
| CAV | CAL | SAR | CAZ | 58.1° | 180.0° |
| CAV | CAL | SAR | H13 | 119.7° | 120.0° |
| CAV | CAL | SAR | H14 | 119.7° | 120.0° |
| CAV | CAL | H13 | H14 | 120.9° | 120.1° |
| CAL | CAV | CAM | H15 | 86.0° | 80.7° |
| CAL | CAV | CAM | H16 | 33.6° | 38.0° |
| NAO | CAZ | NBE | NAP | 1.4° | 0.3° |
| NAO | CAZ | NBE | SAR | 177.7° | 179.8° |
| NAO | CAZ | SAR | CAL | 95.3° | 0.1° |
| NAO | CAZ | NBE | CAA | 178.4° | 180.0° |
| NAP | NBE | CAZ | CAA | 177.0° | 179.7° |
| NAP | NBE | CAZ | SAR | 179.1° | 179.9° |
| NAP | NBE | CAA | H4 | 0.0° | 89.9° |
| NAP | NBE | CAA | H5 | 120.0° | 150.0° |
| NAP | NBE | CAA | H6 | 120.0° | 30.0° |
| NBE | CAZ | SAR | CAL | 82.1° | 179.8° |
| CAZ | NBE | CAA | H4 | 176.3° | 89.7° |
| CAZ | NBE | CAA | H5 | 56.3° | 30.3° |
| CAZ | NBE | CAA | H6 | 63.7° | 150.4° |
| SAR | CAZ | NBE | CAA | 4.0° | 0.2° |
| CAZ | SAR | CAL | H13 | 177.8° | 60.0° |
| CAZ | SAR | CAL | H14 | 61.6° | 60.0° |
| SAR | CAL | H13 | H14 | 121.0° | 119.9° |
| NBE | CAA | H4 | H5 | 120.0° | 120.0° |
| NBE | CAA | H4 | H6 | 120.0° | 119.9° |
| NBE | CAA | H5 | H6 | 120.0° | 120.0° |
| H1 | N | CA | H2 | 155.7° | 152.2° |
| H2 | CA | CB | H3 | 1.2° | 7.9° |
| H4 | CAA | H5 | H6 | 120.0° | 120.0° |
| H8 | CAG | CAH | H9 | 0.9° | 0.5° |
| H8 | CAG | CAI | H10 | 1.1° | 0.4° |
| H9 | CAH | CAJ | H11 | 0.3° | 0.1° |
| H10 | CAI | CAK | H12 | 0.1° | 0.1° |
| H17 | OAF | CBA | H18 | 76.5° | 180.0° |
