MSY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | N | sing | 1.66Å | 1.77Å | |
| N | HN | sing | 0.97Å | 1.00Å | |
| N | HNA | sing | 0.97Å | 1.00Å | |
| O2 | S | doub | 1.42Å | 1.52Å | |
| CA1 | S | sing | 1.76Å | 1.71Å | |
| S | O1 | doub | 1.42Å | 1.51Å | |
| CA2 | CA1 | doub | 1.38Å | 1.40Å | Aromatic |
| CA1 | CA6 | sing | 1.38Å | 1.41Å | Aromatic |
| CA3 | CA2 | sing | 1.39Å | 1.40Å | Aromatic |
| CA2 | HA2 | sing | 1.08Å | 1.08Å | |
| NB1 | CA3 | sing | 1.40Å | 1.46Å | |
| CA3 | CA4 | doub | 1.39Å | 1.41Å | Aromatic |
| CA4 | CA5 | sing | 1.38Å | 1.41Å | Aromatic |
| CA4 | HA4 | sing | 1.08Å | 1.08Å | |
| CA5 | CA6 | doub | 1.38Å | 1.41Å | Aromatic |
| CA5 | HA5 | sing | 1.08Å | 1.08Å | |
| CA6 | HA6 | sing | 1.08Å | 1.08Å | |
| CP5 | NB1 | sing | 1.35Å | 1.49Å | |
| NB2 | NB1 | sing | 1.39Å | 1.22Å | |
| CP3 | NB2 | doub | 1.28Å | 1.41Å | |
| CME | CP3 | sing | 1.51Å | 1.45Å | |
| CME | HME | sing | 1.09Å | 1.10Å | |
| CME | HMEA | sing | 1.09Å | 1.10Å | |
| CME | HMEB | sing | 1.09Å | 1.10Å | |
| CP4 | CP3 | sing | 1.51Å | 1.46Å | |
| CP4 | CP5 | sing | 1.52Å | 1.52Å | |
| CP4 | HP4 | sing | 1.09Å | 1.10Å | |
| CP4 | HP4A | sing | 1.09Å | 1.10Å | |
| CP5 | OPY | doub | 1.21Å | 1.21Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S | N | HN | 109.5° | 120.0° |
| S | N | HNA | 109.5° | 120.0° |
| N | S | O2 | 109.2° | 106.4° |
| N | S | CA1 | 109.2° | 107.2° |
| N | S | O1 | 110.5° | 106.4° |
| HN | N | HNA | 109.5° | 120.0° |
| O2 | S | CA1 | 108.8° | 106.4° |
| O2 | S | O1 | 109.4° | 123.1° |
| CA1 | S | O1 | 109.6° | 106.4° |
| S | CA1 | CA2 | 116.4° | 120.0° |
| S | CA1 | CA6 | 122.7° | 120.0° |
| CA2 | CA1 | CA6 | 120.9° | 120.0° |
| CA1 | CA2 | CA3 | 119.2° | 119.9° |
| CA1 | CA2 | HA2 | 120.4° | 120.0° |
| CA1 | CA6 | CA5 | 119.5° | 120.2° |
| CA1 | CA6 | HA6 | 120.2° | 119.9° |
| CA3 | CA2 | HA2 | 120.4° | 120.0° |
| CA2 | CA3 | NB1 | 116.3° | 120.1° |
| CA2 | CA3 | CA4 | 120.8° | 119.9° |
| NB1 | CA3 | CA4 | 122.8° | 120.0° |
| CA3 | NB1 | CP5 | 125.1° | 124.5° |
| CA3 | NB1 | NB2 | 123.2° | 124.5° |
| CA3 | CA4 | CA5 | 119.4° | 119.9° |
| CA3 | CA4 | HA4 | 120.3° | 120.1° |
| CA5 | CA4 | HA4 | 120.3° | 120.0° |
| CA4 | CA5 | CA6 | 120.1° | 120.1° |
| CA4 | CA5 | HA5 | 119.9° | 120.0° |
| CA6 | CA5 | HA5 | 120.0° | 119.9° |
| CA5 | CA6 | HA6 | 120.2° | 119.9° |
| CP5 | NB1 | NB2 | 111.7° | 111.1° |
| NB1 | CP5 | CP4 | 106.0° | 105.0° |
| NB1 | CP5 | OPY | 126.1° | 127.5° |
| NB1 | NB2 | CP3 | 110.8° | 113.2° |
| NB2 | CP3 | CME | 122.3° | 126.4° |
| NB2 | CP3 | CP4 | 112.3° | 107.1° |
| CP3 | CME | HME | 109.5° | 109.5° |
| CP3 | CME | HMEA | 109.5° | 109.5° |
| CP3 | CME | HMEB | 109.5° | 109.5° |
| CME | CP3 | CP4 | 125.4° | 126.4° |
| HME | CME | HMEA | 109.4° | 109.4° |
| HME | CME | HMEB | 109.5° | 109.5° |
| HMEA | CME | HMEB | 109.5° | 109.5° |
| CP3 | CP4 | CP5 | 99.2° | 103.6° |
| CP3 | CP4 | HP4 | 113.0° | 110.6° |
| CP3 | CP4 | HP4A | 113.0° | 110.6° |
| CP5 | CP4 | HP4 | 113.0° | 110.8° |
| CP5 | CP4 | HP4A | 113.0° | 110.4° |
| CP4 | CP5 | OPY | 127.8° | 127.5° |
| HP4 | CP4 | HP4A | 105.7° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | N | HN | HNA | 120.0° | 179.6° |
| N | S | O2 | CA1 | 119.2° | 114.1° |
| N | S | O2 | O1 | 121.1° | 122.9° |
| N | S | CA1 | O1 | 121.2° | 113.5° |
| N | S | CA1 | CA2 | 91.4° | 89.8° |
| N | S | CA1 | CA6 | 88.6° | 90.0° |
| HN | N | S | O2 | 180.0° | 113.5° |
| HN | N | S | CA1 | 61.1° | 0.1° |
| HN | N | S | O1 | 59.6° | 113.6° |
| HNA | N | S | O2 | 60.0° | 66.1° |
| HNA | N | S | CA1 | 178.9° | 179.7° |
| HNA | N | S | O1 | 60.5° | 66.8° |
| O2 | S | CA1 | O1 | 119.6° | 132.9° |
| O2 | S | CA1 | CA2 | 27.7° | 23.8° |
| O2 | S | CA1 | CA6 | 152.3° | 156.4° |
| S | CA1 | CA2 | CA6 | 180.0° | 179.8° |
| S | CA1 | CA2 | CA3 | 179.9° | 180.0° |
| S | CA1 | CA2 | HA2 | 0.1° | 0.0° |
| S | CA1 | CA6 | CA5 | 179.7° | 179.7° |
| S | CA1 | CA6 | HA6 | 0.3° | 0.0° |
| O1 | S | CA1 | CA2 | 147.4° | 156.7° |
| O1 | S | CA1 | CA6 | 32.6° | 23.5° |
| CA1 | CA2 | CA3 | HA2 | 180.0° | 180.0° |
| CA1 | CA2 | CA3 | NB1 | 180.0° | 180.0° |
| CA1 | CA2 | CA3 | CA4 | 0.0° | 0.0° |
| CA2 | CA1 | CA6 | CA5 | 0.3° | 0.5° |
| CA2 | CA1 | CA6 | HA6 | 179.7° | 179.8° |
| CA6 | CA1 | CA2 | CA3 | 0.1° | 0.2° |
| CA6 | CA1 | CA2 | HA2 | 179.9° | 179.8° |
| CA1 | CA6 | CA5 | CA4 | 0.4° | 0.6° |
| CA1 | CA6 | CA5 | HA6 | 180.0° | 179.7° |
| CA1 | CA6 | CA5 | HA5 | 179.6° | 179.7° |
| CA2 | CA3 | NB1 | CA4 | 180.0° | 180.0° |
| CA2 | CA3 | CA4 | CA5 | 0.1° | 0.0° |
| CA2 | CA3 | CA4 | HA4 | 179.9° | 180.0° |
| CA2 | CA3 | NB1 | CP5 | 146.5° | 179.7° |
| CA2 | CA3 | NB1 | NB2 | 32.8° | 0.1° |
| HA2 | CA2 | CA3 | NB1 | 0.0° | 0.0° |
| HA2 | CA2 | CA3 | CA4 | 179.9° | 180.0° |
| NB1 | CA3 | CA4 | CA5 | 179.9° | 179.9° |
| NB1 | CA3 | CA4 | HA4 | 0.1° | 0.0° |
| CA3 | NB1 | CP5 | NB2 | 179.4° | 179.7° |
| CA3 | NB1 | NB2 | CP3 | 179.6° | 180.0° |
| CA3 | NB1 | CP5 | CP4 | 179.4° | 179.9° |
| CA3 | NB1 | CP5 | OPY | 0.0° | 0.2° |
| CA3 | CA4 | CA5 | HA4 | 180.0° | 179.9° |
| CA3 | CA4 | CA5 | CA6 | 0.3° | 0.3° |
| CA3 | CA4 | CA5 | HA5 | 179.7° | 179.9° |
| CA4 | CA3 | NB1 | CP5 | 33.5° | 0.3° |
| CA4 | CA3 | NB1 | NB2 | 147.2° | 179.9° |
| CA4 | CA5 | CA6 | HA5 | 180.0° | 179.7° |
| CA4 | CA5 | CA6 | HA6 | 179.6° | 179.7° |
| HA4 | CA4 | CA5 | CA6 | 179.7° | 179.8° |
| HA4 | CA4 | CA5 | HA5 | 0.3° | 0.0° |
| HA5 | CA5 | CA6 | HA6 | 0.4° | 0.0° |
| CP5 | NB1 | NB2 | CP3 | 0.2° | 0.3° |
| NB1 | CP5 | CP4 | CP3 | 0.1° | 0.4° |
| NB1 | CP5 | CP4 | OPY | 179.4° | 179.6° |
| NB1 | CP5 | CP4 | HP4 | 120.1° | 118.2° |
| NB1 | CP5 | CP4 | HP4A | 119.9° | 118.8° |
| NB1 | NB2 | CP3 | CME | 179.8° | 180.0° |
| NB1 | NB2 | CP3 | CP4 | 0.3° | 0.1° |
| NB2 | NB1 | CP5 | CP4 | 0.1° | 0.4° |
| NB2 | NB1 | CP5 | OPY | 179.4° | 179.9° |
| NB2 | CP3 | CME | CP4 | 179.9° | 179.9° |
| NB2 | CP3 | CME | HME | 0.0° | 0.0° |
| NB2 | CP3 | CME | HMEA | 120.0° | 119.9° |
| NB2 | CP3 | CME | HMEB | 120.0° | 120.1° |
| NB2 | CP3 | CP4 | CP5 | 0.2° | 0.2° |
| NB2 | CP3 | CP4 | HP4 | 120.2° | 118.6° |
| NB2 | CP3 | CP4 | HP4A | 119.8° | 118.5° |
| CP3 | CME | HME | HMEA | 120.0° | 120.0° |
| CP3 | CME | HME | HMEB | 120.0° | 120.1° |
| CP3 | CME | HMEA | HMEB | 120.0° | 120.1° |
| CME | CP3 | CP4 | CP5 | 179.9° | 179.8° |
| CME | CP3 | CP4 | HP4 | 59.9° | 61.5° |
| CME | CP3 | CP4 | HP4A | 60.1° | 61.4° |
| HME | CME | HMEA | HMEB | 120.0° | 120.0° |
| HME | CME | CP3 | CP4 | 179.9° | 180.0° |
| HMEA | CME | CP3 | CP4 | 59.9° | 60.0° |
| HMEB | CME | CP3 | CP4 | 60.1° | 60.0° |
| CP3 | CP4 | CP5 | HP4 | 120.0° | 118.6° |
| CP3 | CP4 | CP5 | HP4A | 120.0° | 118.5° |
| CP3 | CP4 | HP4 | HP4A | 124.1° | 122.9° |
| CP3 | CP4 | CP5 | OPY | 179.5° | 180.0° |
| CP5 | CP4 | HP4 | HP4A | 124.1° | 122.8° |
| HP4 | CP4 | CP5 | OPY | 60.5° | 61.4° |
| HP4A | CP4 | CP5 | OPY | 59.5° | 61.5° |
