M2W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | O27 | doub | 1.21Å | 1.23Å | |
| C8 | C9 | sing | 1.51Å | 1.50Å | |
| C8 | N7 | sing | 1.35Å | 1.33Å | |
| O22 | C20 | doub | 1.21Å | 1.26Å | |
| C9 | C10 | sing | 1.53Å | 1.49Å | |
| C20 | C16 | sing | 1.51Å | 1.57Å | |
| C20 | O21 | sing | 1.34Å | 1.32Å | |
| C16 | C13 | sing | 1.53Å | 1.52Å | |
| C16 | N19 | sing | 1.47Å | 1.50Å | |
| C13 | C10 | sing | 1.53Å | 1.59Å | |
| N7 | C3 | sing | 1.46Å | 1.47Å | |
| C3 | C1 | sing | 1.51Å | 1.54Å | |
| C3 | C35 | sing | 1.53Å | 1.58Å | |
| C1 | O6 | doub | 1.21Å | 1.23Å | |
| C1 | N2 | sing | 1.35Å | 1.33Å | |
| C35 | S37 | sing | 1.81Å | 1.81Å | |
| N2 | C4 | sing | 1.47Å | 1.47Å | |
| C4 | C23 | sing | 1.51Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C23 | O25 | sing | 1.34Å | 1.31Å | |
| C23 | O26 | doub | 1.21Å | 1.24Å | |
| C5 | O41 | sing | 1.43Å | 1.44Å | |
| C5 | C46 | sing | 1.53Å | 1.50Å | |
| O41 | C42 | sing | 1.43Å | 1.40Å | |
| S37 | H37 | sing | 1.35Å | 1.30Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| N7 | H7 | sing | 0.97Å | 1.00Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| O21 | H21 | sing | 0.97Å | 0.95Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| N19 | H191 | sing | 1.01Å | 1.00Å | |
| N19 | H192 | sing | 1.01Å | 1.00Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C35 | H351 | sing | 1.09Å | 1.10Å | |
| C35 | H352 | sing | 1.09Å | 1.10Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O25 | H25 | sing | 0.97Å | 0.95Å | |
| C46 | H461 | sing | 1.09Å | 1.10Å | |
| C46 | H462 | sing | 1.09Å | 1.10Å | |
| C46 | H463 | sing | 1.09Å | 1.10Å | |
| C42 | H421 | sing | 1.09Å | 1.10Å | |
| C42 | H422 | sing | 1.09Å | 1.10Å | |
| C42 | H423 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O27 | C8 | C9 | 121.4° | 119.9° |
| O27 | C8 | N7 | 121.9° | 120.0° |
| C9 | C8 | N7 | 116.3° | 120.0° |
| C8 | C9 | C10 | 111.0° | 109.5° |
| C8 | C9 | H91C | 109.1° | 109.5° |
| C8 | C9 | H92C | 109.1° | 109.5° |
| C8 | N7 | C3 | 122.6° | 120.0° |
| C8 | N7 | H7 | 118.7° | 120.0° |
| O22 | C20 | C16 | 119.2° | 120.0° |
| O22 | C20 | O21 | 124.2° | 120.0° |
| C9 | C10 | C13 | 112.2° | 109.5° |
| C10 | C9 | H91C | 109.1° | 109.5° |
| C10 | C9 | H92C | 109.1° | 109.5° |
| C9 | C10 | H101 | 108.8° | 109.5° |
| C9 | C10 | H102 | 108.8° | 109.5° |
| C16 | C20 | O21 | 116.5° | 120.0° |
| C20 | C16 | C13 | 104.1° | 109.5° |
| C20 | C16 | N19 | 111.5° | 109.5° |
| C20 | C16 | H16 | 108.0° | 109.5° |
| C20 | O21 | H21 | 109.5° | 117.0° |
| C13 | C16 | N19 | 115.4° | 109.5° |
| C16 | C13 | C10 | 111.3° | 109.5° |
| C13 | C16 | H16 | 108.6° | 109.5° |
| C16 | C13 | H131 | 109.0° | 109.5° |
| C16 | C13 | H132 | 109.0° | 109.5° |
| N19 | C16 | H16 | 108.9° | 109.4° |
| C16 | N19 | H191 | 109.5° | 111.0° |
| C16 | N19 | H192 | 109.5° | 111.0° |
| C13 | C10 | H101 | 108.8° | 109.5° |
| C13 | C10 | H102 | 108.8° | 109.4° |
| C10 | C13 | H131 | 109.0° | 109.5° |
| C10 | C13 | H132 | 109.0° | 109.5° |
| N7 | C3 | C1 | 109.6° | 109.5° |
| N7 | C3 | C35 | 106.3° | 109.5° |
| C3 | N7 | H7 | 118.7° | 120.0° |
| N7 | C3 | H3 | 110.0° | 109.5° |
| C1 | C3 | C35 | 113.4° | 109.5° |
| C3 | C1 | O6 | 121.4° | 120.0° |
| C3 | C1 | N2 | 117.0° | 120.0° |
| C1 | C3 | H3 | 109.1° | 109.5° |
| C3 | C35 | S37 | 111.0° | 109.4° |
| C35 | C3 | H3 | 108.5° | 109.5° |
| C3 | C35 | H351 | 109.1° | 109.5° |
| C3 | C35 | H352 | 109.1° | 109.5° |
| O6 | C1 | N2 | 121.6° | 120.0° |
| C1 | N2 | C4 | 121.5° | 120.0° |
| C1 | N2 | H2 | 119.2° | 120.0° |
| C35 | S37 | H37 | 102.0° | 103.0° |
| S37 | C35 | H351 | 109.1° | 109.5° |
| S37 | C35 | H352 | 109.1° | 109.4° |
| N2 | C4 | C23 | 109.9° | 109.5° |
| N2 | C4 | C5 | 109.2° | 109.5° |
| C4 | N2 | H2 | 119.3° | 120.0° |
| N2 | C4 | H4 | 109.3° | 109.5° |
| C23 | C4 | C5 | 111.2° | 109.5° |
| C4 | C23 | O25 | 111.2° | 120.0° |
| C4 | C23 | O26 | 123.4° | 120.0° |
| C23 | C4 | H4 | 108.6° | 109.4° |
| C4 | C5 | O41 | 108.8° | 109.4° |
| C4 | C5 | C46 | 115.0° | 109.5° |
| C5 | C4 | H4 | 108.6° | 109.5° |
| C4 | C5 | H5 | 101.9° | 109.5° |
| O25 | C23 | O26 | 125.3° | 120.0° |
| C23 | O25 | H25 | 109.5° | 116.9° |
| O41 | C5 | C46 | 123.2° | 109.4° |
| C5 | O41 | C42 | 112.6° | 114.0° |
| O41 | C5 | H5 | 102.5° | 109.4° |
| C46 | C5 | H5 | 102.0° | 109.5° |
| C5 | C46 | H461 | 109.5° | 109.5° |
| C5 | C46 | H462 | 109.5° | 109.4° |
| C5 | C46 | H463 | 109.5° | 109.5° |
| O41 | C42 | H421 | 109.5° | 109.5° |
| O41 | C42 | H422 | 109.5° | 109.5° |
| O41 | C42 | H423 | 109.5° | 109.5° |
| H91C | C9 | H92C | 109.5° | 109.5° |
| H101 | C10 | H102 | 109.5° | 109.5° |
| H131 | C13 | H132 | 109.5° | 109.4° |
| H191 | N19 | H192 | 109.4° | 111.0° |
| H351 | C35 | H352 | 109.5° | 109.5° |
| H461 | C46 | H462 | 109.4° | 109.5° |
| H461 | C46 | H463 | 109.5° | 109.5° |
| H462 | C46 | H463 | 109.4° | 109.5° |
| H421 | C42 | H422 | 109.5° | 109.5° |
| H421 | C42 | H423 | 109.5° | 109.4° |
| H422 | C42 | H423 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O27 | C8 | C9 | N7 | 172.5° | 179.8° |
| O27 | C8 | C9 | C10 | 74.9° | 0.0° |
| O27 | C8 | N7 | C3 | 6.9° | 0.0° |
| O27 | C8 | C9 | H91C | 164.9° | 120.0° |
| O27 | C8 | C9 | H92C | 45.3° | 120.0° |
| O27 | C8 | N7 | H7 | 173.1° | 180.0° |
| C8 | C9 | C10 | H91C | 120.2° | 120.0° |
| C8 | C9 | C10 | H92C | 120.2° | 120.0° |
| C8 | C9 | C10 | C13 | 172.4° | 180.0° |
| C9 | C8 | N7 | C3 | 179.4° | 179.8° |
| C8 | C9 | H91C | H92C | 119.3° | 120.0° |
| C9 | C8 | N7 | H7 | 0.6° | 0.3° |
| C8 | C9 | C10 | H101 | 67.2° | 60.0° |
| C8 | C9 | C10 | H102 | 52.0° | 60.0° |
| N7 | C8 | C9 | C10 | 97.6° | 179.7° |
| C8 | N7 | C3 | H7 | 180.0° | 180.0° |
| C8 | N7 | C3 | C1 | 121.5° | 155.0° |
| C8 | N7 | C3 | C35 | 115.6° | 85.0° |
| N7 | C8 | C9 | H91C | 22.6° | 59.7° |
| N7 | C8 | C9 | H92C | 142.2° | 60.3° |
| C8 | N7 | C3 | H3 | 1.6° | 35.0° |
| O22 | C20 | C16 | O21 | 178.4° | 180.0° |
| O22 | C20 | C16 | C13 | 59.1° | 100.0° |
| O22 | C20 | C16 | N19 | 175.7° | 20.0° |
| O22 | C20 | C16 | H16 | 56.2° | 140.0° |
| O22 | C20 | O21 | H21 | 0.0° | 0.1° |
| C9 | C10 | C13 | C16 | 168.9° | 180.0° |
| C9 | C10 | C13 | H101 | 120.4° | 120.0° |
| C9 | C10 | C13 | H102 | 120.4° | 120.0° |
| C10 | C9 | H91C | H92C | 119.3° | 120.0° |
| C9 | C10 | H101 | H102 | 118.8° | 120.0° |
| C9 | C10 | C13 | H131 | 48.7° | 60.0° |
| C9 | C10 | C13 | H132 | 70.8° | 60.0° |
| C20 | C16 | C13 | N19 | 122.6° | 120.0° |
| C20 | C16 | C13 | H16 | 114.9° | 120.0° |
| C20 | C16 | N19 | H16 | 119.1° | 120.0° |
| C20 | C16 | C13 | C10 | 175.3° | 175.0° |
| C16 | C20 | O21 | H21 | 178.3° | 180.0° |
| C20 | C16 | C13 | H131 | 55.0° | 65.0° |
| C20 | C16 | C13 | H132 | 64.4° | 55.0° |
| C20 | C16 | N19 | H191 | 180.0° | 63.9° |
| C20 | C16 | N19 | H192 | 60.0° | 60.0° |
| O21 | C20 | C16 | C13 | 122.4° | 80.0° |
| O21 | C20 | C16 | N19 | 2.7° | 160.0° |
| O21 | C20 | C16 | H16 | 122.3° | 40.0° |
| C13 | C16 | N19 | H16 | 122.4° | 120.0° |
| C16 | C13 | C10 | H131 | 120.3° | 120.0° |
| C16 | C13 | C10 | H132 | 120.3° | 120.0° |
| C16 | C13 | C10 | H101 | 48.5° | 60.0° |
| C16 | C13 | C10 | H102 | 70.7° | 60.1° |
| C16 | C13 | H131 | H132 | 119.1° | 120.0° |
| C13 | C16 | N19 | H191 | 61.5° | 176.0° |
| C13 | C16 | N19 | H192 | 178.5° | 60.1° |
| N19 | C16 | C13 | C10 | 52.7° | 64.9° |
| N19 | C16 | C13 | H131 | 67.5° | 55.1° |
| N19 | C16 | C13 | H132 | 173.0° | 175.0° |
| C16 | N19 | H191 | H192 | 120.0° | 123.9° |
| C13 | C10 | C9 | H91C | 52.2° | 60.0° |
| C13 | C10 | C9 | H92C | 67.4° | 60.0° |
| C13 | C10 | H101 | H102 | 118.7° | 120.0° |
| C10 | C13 | C16 | H16 | 69.8° | 55.0° |
| C10 | C13 | H131 | H132 | 119.2° | 120.0° |
| N7 | C3 | C1 | C35 | 118.5° | 120.0° |
| N7 | C3 | C1 | H3 | 120.4° | 120.0° |
| N7 | C3 | C35 | H3 | 118.2° | 120.0° |
| N7 | C3 | C1 | O6 | 13.4° | 0.1° |
| N7 | C3 | C1 | N2 | 165.0° | 180.0° |
| N7 | C3 | C35 | S37 | 58.4° | 60.0° |
| N7 | C3 | C35 | H351 | 178.6° | 60.0° |
| N7 | C3 | C35 | H352 | 61.9° | 180.0° |
| C1 | C3 | C35 | H3 | 121.3° | 120.0° |
| C3 | C1 | O6 | N2 | 178.3° | 179.9° |
| C1 | C3 | C35 | S37 | 62.1° | 180.0° |
| C3 | C1 | N2 | C4 | 174.7° | 180.0° |
| C1 | C3 | N7 | H7 | 58.5° | 25.0° |
| C1 | C3 | C35 | H351 | 58.1° | 60.0° |
| C1 | C3 | C35 | H352 | 177.6° | 60.0° |
| C3 | C1 | N2 | H2 | 5.4° | 0.1° |
| C35 | C3 | C1 | O6 | 131.9° | 120.0° |
| C35 | C3 | C1 | N2 | 46.4° | 59.9° |
| C3 | C35 | S37 | H351 | 120.2° | 120.0° |
| C3 | C35 | S37 | H352 | 120.2° | 120.0° |
| C3 | C35 | S37 | H37 | 180.0° | 180.0° |
| C35 | C3 | N7 | H7 | 64.4° | 95.0° |
| C3 | C35 | H351 | H352 | 119.3° | 120.0° |
| O6 | C1 | N2 | C4 | 3.7° | 0.1° |
| O6 | C1 | C3 | H3 | 107.0° | 120.0° |
| O6 | C1 | N2 | H2 | 176.3° | 180.0° |
| C1 | N2 | C4 | H2 | 180.0° | 179.9° |
| C1 | N2 | C4 | C23 | 138.6° | 84.9° |
| C1 | N2 | C4 | C5 | 99.2° | 155.0° |
| N2 | C1 | C3 | H3 | 74.6° | 60.0° |
| C1 | N2 | C4 | H4 | 19.5° | 35.0° |
| S37 | C35 | C3 | H3 | 176.6° | 60.0° |
| S37 | C35 | H351 | H352 | 119.3° | 120.0° |
| N2 | C4 | C23 | C5 | 121.0° | 120.0° |
| N2 | C4 | C23 | H4 | 119.6° | 120.0° |
| N2 | C4 | C5 | H4 | 119.1° | 120.0° |
| N2 | C4 | C23 | O25 | 1.4° | 180.0° |
| N2 | C4 | C23 | O26 | 177.0° | 0.1° |
| N2 | C4 | C5 | O41 | 72.5° | 60.0° |
| N2 | C4 | C5 | C46 | 70.4° | 59.9° |
| N2 | C4 | C5 | H5 | 179.8° | 180.0° |
| C23 | C4 | C5 | H4 | 119.5° | 120.0° |
| C4 | C23 | O25 | O26 | 178.3° | 179.9° |
| C23 | C4 | C5 | O41 | 48.9° | 60.0° |
| C23 | C4 | C5 | C46 | 168.2° | 180.0° |
| C23 | C4 | N2 | H2 | 41.4° | 95.0° |
| C23 | C4 | C5 | H5 | 58.8° | 59.9° |
| C4 | C23 | O25 | H25 | 178.3° | 180.0° |
| C5 | C4 | C23 | O25 | 122.4° | 59.9° |
| C5 | C4 | C23 | O26 | 56.0° | 120.0° |
| C4 | C5 | O41 | C46 | 139.2° | 120.0° |
| C4 | C5 | O41 | H5 | 107.3° | 120.0° |
| C4 | C5 | C46 | H5 | 109.3° | 120.1° |
| C4 | C5 | O41 | C42 | 141.6° | 150.0° |
| C5 | C4 | N2 | H2 | 80.8° | 25.1° |
| C4 | C5 | C46 | H461 | 180.0° | 59.9° |
| C4 | C5 | C46 | H462 | 60.0° | 60.0° |
| C4 | C5 | C46 | H463 | 60.0° | 180.0° |
| O25 | C23 | C4 | H4 | 118.1° | 60.1° |
| O26 | C23 | C4 | H4 | 63.5° | 120.0° |
| O26 | C23 | O25 | H25 | 0.0° | 0.1° |
| O41 | C5 | C46 | H5 | 113.7° | 120.0° |
| O41 | C5 | C4 | H4 | 168.4° | 180.0° |
| O41 | C5 | C46 | H461 | 43.1° | 60.0° |
| O41 | C5 | C46 | H462 | 76.9° | 180.0° |
| O41 | C5 | C46 | H463 | 163.1° | 60.0° |
| C5 | O41 | C42 | H421 | 180.0° | 180.0° |
| C5 | O41 | C42 | H422 | 60.0° | 60.0° |
| C5 | O41 | C42 | H423 | 60.0° | 60.0° |
| C46 | C5 | O41 | C42 | 79.2° | 90.0° |
| C46 | C5 | C4 | H4 | 48.7° | 60.1° |
| C5 | C46 | H461 | H462 | 120.0° | 119.9° |
| C5 | C46 | H461 | H463 | 120.0° | 120.0° |
| C5 | C46 | H462 | H463 | 120.0° | 120.0° |
| C42 | O41 | C5 | H5 | 34.3° | 30.0° |
| O41 | C42 | H421 | H422 | 120.0° | 120.0° |
| O41 | C42 | H421 | H423 | 120.0° | 120.0° |
| O41 | C42 | H422 | H423 | 120.0° | 120.0° |
| H37 | S37 | C35 | H351 | 59.8° | 60.0° |
| H37 | S37 | C35 | H352 | 59.7° | 60.0° |
| H91C | C9 | C10 | H101 | 172.6° | 180.0° |
| H91C | C9 | C10 | H102 | 68.2° | 60.0° |
| H92C | C9 | C10 | H101 | 53.1° | 60.0° |
| H92C | C9 | C10 | H102 | 172.3° | 180.0° |
| H7 | N7 | C3 | H3 | 178.4° | 145.0° |
| H101 | C10 | C13 | H131 | 71.8° | 60.0° |
| H101 | C10 | C13 | H132 | 168.8° | 180.0° |
| H102 | C10 | C13 | H131 | 169.0° | 179.9° |
| H102 | C10 | C13 | H132 | 49.6° | 60.0° |
| H16 | C16 | C13 | H131 | 169.9° | 175.0° |
| H16 | C16 | C13 | H132 | 50.5° | 65.0° |
| H16 | C16 | N19 | H191 | 60.9° | 56.1° |
| H16 | C16 | N19 | H192 | 59.1° | 180.0° |
| H3 | C3 | C35 | H351 | 63.2° | 180.0° |
| H3 | C3 | C35 | H352 | 56.3° | 60.0° |
| H2 | N2 | C4 | H4 | 160.5° | 145.1° |
| H4 | C4 | C5 | H5 | 60.7° | 60.0° |
| H5 | C5 | C46 | H461 | 70.7° | 180.0° |
| H5 | C5 | C46 | H462 | 169.3° | 60.0° |
| H5 | C5 | C46 | H463 | 49.4° | 60.0° |
| H461 | C46 | H462 | H463 | 120.0° | 120.0° |
| H421 | C42 | H422 | H423 | 120.0° | 120.0° |
