MDZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O43 | C31 | doub | 1.22Å | 1.23Å | |
| C31 | O42 | sing | 1.36Å | 1.24Å | |
| C31 | C30 | sing | 1.52Å | 1.51Å | |
| O42 | H42 | sing | 0.98Å | 0.95Å | |
| C30 | O29 | sing | 1.40Å | 1.45Å | |
| C30 | C32 | sing | 1.54Å | 1.45Å | |
| C30 | H30 | sing | 1.10Å | 1.10Å | |
| O29 | C13 | sing | 1.41Å | 1.39Å | |
| C13 | O18 | doub | 1.22Å | 1.21Å | |
| C13 | C12 | sing | 1.52Å | 1.47Å | |
| C12 | C16 | sing | 1.54Å | 1.54Å | |
| C12 | N11 | sing | 1.44Å | 1.46Å | |
| C12 | H12 | sing | 1.10Å | 1.10Å | |
| C16 | S17 | sing | 1.83Å | 1.80Å | |
| C16 | C25 | sing | 1.53Å | 1.53Å | |
| C16 | H16 | sing | 1.10Å | 1.10Å | |
| C25 | H251 | sing | 1.10Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H253 | sing | 1.10Å | 1.10Å | |
| N11 | C10 | sing | 1.39Å | 1.31Å | |
| N11 | H11 | sing | 1.02Å | 1.00Å | |
| C10 | O15 | doub | 1.23Å | 1.22Å | |
| C10 | C7 | sing | 1.52Å | 1.49Å | |
| C7 | C4 | sing | 1.53Å | 1.52Å | |
| C7 | H7C1 | sing | 1.10Å | 1.10Å | |
| C7 | H7C2 | sing | 1.10Å | 1.10Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | H4C1 | sing | 1.10Å | 1.10Å | |
| C4 | H4C2 | sing | 1.10Å | 1.10Å | |
| C3 | C2 | sing | 1.54Å | 1.52Å | |
| C3 | H3C1 | sing | 1.10Å | 1.10Å | |
| C3 | H3C2 | sing | 1.10Å | 1.10Å | |
| C2 | N14 | sing | 1.46Å | 1.47Å | |
| C2 | C1 | sing | 1.52Å | 1.50Å | |
| C2 | H2 | sing | 1.10Å | 1.10Å | |
| N14 | H141 | sing | 1.00Å | 1.03Å | |
| N14 | H142 | sing | 1.00Å | 1.03Å | |
| C1 | O20 | doub | 1.22Å | 1.24Å | |
| C1 | O19 | sing | 1.36Å | 1.25Å | |
| O19 | H19 | sing | 0.98Å | 0.95Å | |
| C32 | C37 | sing | 1.53Å | 1.43Å | |
| C32 | C33 | sing | 1.53Å | 1.43Å | |
| C32 | H32 | sing | 1.10Å | 1.10Å | |
| C37 | H371 | sing | 1.09Å | 1.10Å | |
| C37 | H372 | sing | 1.10Å | 1.10Å | |
| C37 | H373 | sing | 1.09Å | 1.10Å | |
| C33 | H331 | sing | 1.09Å | 1.10Å | |
| C33 | H332 | sing | 1.10Å | 1.10Å | |
| C33 | H333 | sing | 1.10Å | 1.10Å | |
| HS1 | S17 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O43 | C31 | O42 | 120.8° | 122.7° |
| O43 | C31 | C30 | 118.5° | 125.0° |
| O42 | C31 | C30 | 120.7° | 112.3° |
| C31 | O42 | H42 | 120.8° | 115.5° |
| C31 | C30 | O29 | 107.4° | 106.1° |
| C31 | C30 | C32 | 113.3° | 112.0° |
| C31 | C30 | H30 | 111.0° | 110.1° |
| O29 | C30 | C32 | 116.2° | 110.4° |
| O29 | C30 | H30 | 107.7° | 106.7° |
| C30 | O29 | C13 | 116.6° | 113.9° |
| C32 | C30 | H30 | 101.0° | 111.2° |
| C30 | C32 | C37 | 130.3° | 111.7° |
| C30 | C32 | C33 | 104.4° | 111.5° |
| C30 | C32 | H32 | 97.0° | 109.3° |
| O29 | C13 | O18 | 120.2° | 123.5° |
| O29 | C13 | C12 | 114.1° | 111.1° |
| O18 | C13 | C12 | 125.7° | 125.3° |
| C13 | C12 | C16 | 109.5° | 111.5° |
| C13 | C12 | N11 | 107.3° | 106.7° |
| C13 | C12 | H12 | 112.5° | 108.1° |
| C16 | C12 | N11 | 113.7° | 113.9° |
| C16 | C12 | H12 | 105.8° | 110.6° |
| C12 | C16 | S17 | 111.8° | 110.3° |
| C12 | C16 | C25 | 110.1° | 114.3° |
| C12 | C16 | H16 | 107.4° | 109.0° |
| N11 | C12 | H12 | 108.1° | 105.7° |
| C12 | N11 | C10 | 123.3° | 122.1° |
| C12 | N11 | H11 | 118.3° | 118.3° |
| S17 | C16 | C25 | 109.5° | 108.7° |
| S17 | C16 | H16 | 108.1° | 106.3° |
| C16 | S17 | HS1 | 109.5° | 95.3° |
| C25 | C16 | H16 | 109.9° | 108.0° |
| C16 | C25 | H251 | 109.5° | 112.3° |
| C16 | C25 | H252 | 109.5° | 110.8° |
| C16 | C25 | H253 | 109.4° | 111.0° |
| H251 | C25 | H252 | 109.5° | 107.7° |
| H251 | C25 | H253 | 109.4° | 107.9° |
| H252 | C25 | H253 | 109.5° | 106.8° |
| C10 | N11 | H11 | 118.4° | 119.7° |
| N11 | C10 | O15 | 120.0° | 125.0° |
| N11 | C10 | C7 | 116.2° | 111.6° |
| O15 | C10 | C7 | 123.8° | 123.4° |
| C10 | C7 | C4 | 108.3° | 112.4° |
| C10 | C7 | H7C1 | 109.7° | 108.2° |
| C10 | C7 | H7C2 | 110.2° | 108.2° |
| C4 | C7 | H7C1 | 109.8° | 110.0° |
| C4 | C7 | H7C2 | 110.2° | 110.0° |
| C7 | C4 | C3 | 109.2° | 111.1° |
| C7 | C4 | H4C1 | 109.5° | 109.2° |
| C7 | C4 | H4C2 | 109.6° | 109.3° |
| H7C1 | C7 | H7C2 | 108.7° | 108.0° |
| C3 | C4 | H4C1 | 109.5° | 110.2° |
| C3 | C4 | H4C2 | 109.7° | 110.1° |
| C4 | C3 | C2 | 112.1° | 114.6° |
| C4 | C3 | H3C1 | 108.8° | 109.0° |
| C4 | C3 | H3C2 | 108.0° | 108.7° |
| H4C1 | C4 | H4C2 | 109.3° | 106.8° |
| C2 | C3 | H3C1 | 108.8° | 108.9° |
| C2 | C3 | H3C2 | 107.9° | 109.2° |
| C3 | C2 | N14 | 109.7° | 111.5° |
| C3 | C2 | C1 | 105.8° | 112.2° |
| C3 | C2 | H2 | 112.4° | 109.4° |
| H3C1 | C3 | H3C2 | 111.3° | 106.2° |
| N14 | C2 | C1 | 111.4° | 108.3° |
| N14 | C2 | H2 | 106.9° | 107.8° |
| C2 | N14 | H141 | 109.5° | 118.0° |
| C2 | N14 | H142 | 109.5° | 118.0° |
| C1 | C2 | H2 | 110.7° | 107.5° |
| C2 | C1 | O20 | 120.5° | 126.3° |
| C2 | C1 | O19 | 118.4° | 110.5° |
| H141 | N14 | H142 | 109.5° | 122.6° |
| O20 | C1 | O19 | 121.0° | 123.3° |
| C1 | O19 | H19 | 118.3° | 111.9° |
| C37 | C32 | C33 | 103.7° | 108.8° |
| C37 | C32 | H32 | 97.8° | 107.6° |
| C32 | C37 | H371 | 109.5° | 111.4° |
| C32 | C37 | H372 | 109.5° | 110.8° |
| C32 | C37 | H373 | 109.5° | 111.3° |
| C33 | C32 | H32 | 126.9° | 107.8° |
| C32 | C33 | H331 | 109.5° | 111.5° |
| C32 | C33 | H332 | 109.5° | 111.1° |
| C32 | C33 | H333 | 109.4° | 110.8° |
| H371 | C37 | H372 | 109.5° | 107.0° |
| H371 | C37 | H373 | 109.4° | 108.3° |
| H372 | C37 | H373 | 109.5° | 108.0° |
| H331 | C33 | H332 | 109.4° | 108.2° |
| H331 | C33 | H333 | 109.4° | 107.2° |
| H332 | C33 | H333 | 109.5° | 107.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O43 | C31 | O42 | C30 | 179.6° | 178.8° |
| O43 | C31 | O42 | H42 | 180.0° | 0.1° |
| O43 | C31 | C30 | O29 | 176.0° | 34.8° |
| O43 | C31 | C30 | C32 | 46.2° | 85.8° |
| O43 | C31 | C30 | H30 | 66.6° | 149.9° |
| O42 | C31 | C30 | O29 | 4.4° | 144.0° |
| O42 | C31 | C30 | C32 | 134.2° | 95.5° |
| O42 | C31 | C30 | H30 | 113.0° | 28.8° |
| C30 | C31 | O42 | H42 | 0.4° | 178.9° |
| C31 | C30 | O29 | C32 | 128.1° | 121.6° |
| C31 | C30 | O29 | H30 | 119.6° | 117.4° |
| C31 | C30 | C32 | H30 | 118.8° | 123.6° |
| C31 | C30 | O29 | C13 | 145.4° | 164.5° |
| C31 | C30 | C32 | C37 | 169.2° | 61.1° |
| C31 | C30 | C32 | C33 | 68.2° | 60.9° |
| C31 | C30 | C32 | H32 | 62.8° | 180.0° |
| O29 | C30 | C32 | H30 | 116.1° | 118.3° |
| C30 | O29 | C13 | O18 | 10.0° | 30.0° |
| C30 | O29 | C13 | C12 | 171.2° | 152.5° |
| O29 | C30 | C32 | C37 | 65.7° | 179.1° |
| O29 | C30 | C32 | C33 | 56.9° | 57.1° |
| O29 | C30 | C32 | H32 | 172.1° | 61.9° |
| C32 | C30 | O29 | C13 | 86.5° | 73.9° |
| C30 | C32 | C37 | C33 | 122.9° | 123.6° |
| C30 | C32 | C37 | H32 | 106.1° | 119.9° |
| C30 | C32 | C33 | H32 | 110.4° | 120.0° |
| C30 | C32 | C37 | H371 | 84.6° | 63.9° |
| C30 | C32 | C37 | H372 | 155.3° | 177.1° |
| C30 | C32 | C37 | H373 | 35.3° | 57.0° |
| C30 | C32 | C33 | H331 | 96.7° | 62.1° |
| C30 | C32 | C33 | H332 | 23.3° | 58.6° |
| C30 | C32 | C33 | H333 | 143.3° | 178.6° |
| H30 | C30 | O29 | C13 | 25.8° | 47.1° |
| H30 | C30 | C32 | C37 | 50.5° | 62.6° |
| H30 | C30 | C32 | C33 | 173.0° | 175.5° |
| H30 | C30 | C32 | H32 | 56.0° | 56.4° |
| O29 | C13 | O18 | C12 | 178.6° | 177.2° |
| O29 | C13 | C12 | C16 | 56.3° | 94.3° |
| O29 | C13 | C12 | N11 | 179.8° | 140.8° |
| O29 | C13 | C12 | H12 | 61.1° | 27.5° |
| O18 | C13 | C12 | C16 | 125.0° | 88.2° |
| O18 | C13 | C12 | N11 | 1.1° | 36.7° |
| O18 | C13 | C12 | H12 | 117.6° | 150.0° |
| C13 | C12 | C16 | N11 | 120.0° | 120.8° |
| C13 | C12 | C16 | H12 | 121.4° | 120.3° |
| C13 | C12 | N11 | H12 | 121.5° | 114.9° |
| C13 | C12 | C16 | S17 | 60.1° | 56.4° |
| C13 | C12 | C16 | C25 | 178.0° | 179.1° |
| C13 | C12 | C16 | H16 | 58.3° | 60.0° |
| C13 | C12 | N11 | C10 | 136.2° | 84.9° |
| C13 | C12 | N11 | H11 | 43.8° | 95.7° |
| C16 | C12 | N11 | H12 | 117.2° | 121.6° |
| C12 | C16 | S17 | C25 | 122.3° | 125.9° |
| C12 | C16 | S17 | H16 | 118.0° | 118.0° |
| C12 | C16 | C25 | H16 | 118.1° | 121.5° |
| C12 | C16 | C25 | H251 | 123.0° | 60.9° |
| C12 | C16 | C25 | H252 | 2.9° | 59.6° |
| C12 | C16 | C25 | H253 | 117.0° | 178.1° |
| C16 | C12 | N11 | C10 | 102.5° | 151.6° |
| C16 | C12 | N11 | H11 | 77.5° | 27.7° |
| C12 | C16 | S17 | HS1 | 161.3° | 167.2° |
| N11 | C12 | C16 | S17 | 59.9° | 64.5° |
| N11 | C12 | C16 | C25 | 62.0° | 58.3° |
| N11 | C12 | C16 | H16 | 178.3° | 179.2° |
| C12 | N11 | C10 | H11 | 180.0° | 179.4° |
| C12 | N11 | C10 | O15 | 17.2° | 0.1° |
| C12 | N11 | C10 | C7 | 164.4° | 180.0° |
| H12 | C12 | C16 | S17 | 178.4° | 176.7° |
| H12 | C12 | C16 | C25 | 56.5° | 60.6° |
| H12 | C12 | C16 | H16 | 63.1° | 60.3° |
| H12 | C12 | N11 | C10 | 14.7° | 30.0° |
| H12 | C12 | N11 | H11 | 165.3° | 149.4° |
| S17 | C16 | C25 | H16 | 118.6° | 115.0° |
| S17 | C16 | C25 | H251 | 113.7° | 62.7° |
| S17 | C16 | C25 | H252 | 126.2° | 176.8° |
| S17 | C16 | C25 | H253 | 6.3° | 58.3° |
| C16 | C25 | H251 | H252 | 120.0° | 122.3° |
| C16 | C25 | H251 | H253 | 120.0° | 122.7° |
| C16 | C25 | H252 | H253 | 120.0° | 121.1° |
| C25 | C16 | S17 | HS1 | 39.0° | 41.2° |
| H16 | C16 | C25 | H251 | 4.9° | 177.6° |
| H16 | C16 | C25 | H252 | 115.2° | 61.9° |
| H16 | C16 | C25 | H253 | 124.8° | 56.7° |
| H16 | C16 | S17 | HS1 | 80.7° | 74.8° |
| H251 | C25 | H252 | H253 | 120.0° | 115.7° |
| N11 | C10 | O15 | C7 | 178.3° | 179.9° |
| N11 | C10 | C7 | C4 | 97.8° | 180.0° |
| N11 | C10 | C7 | H7C1 | 22.0° | 58.3° |
| N11 | C10 | C7 | H7C2 | 141.7° | 58.4° |
| H11 | N11 | C10 | O15 | 162.8° | 179.3° |
| H11 | N11 | C10 | C7 | 15.6° | 0.6° |
| O15 | C10 | C7 | C4 | 80.6° | 0.1° |
| O15 | C10 | C7 | H7C1 | 159.6° | 121.5° |
| O15 | C10 | C7 | H7C2 | 39.9° | 121.7° |
| C10 | C7 | C4 | H7C1 | 119.8° | 120.6° |
| C10 | C7 | C4 | H7C2 | 120.5° | 120.6° |
| C10 | C7 | H7C1 | H7C2 | 120.6° | 116.9° |
| C10 | C7 | C4 | C3 | 177.8° | 178.2° |
| C10 | C7 | C4 | H4C1 | 57.9° | 60.0° |
| C10 | C7 | C4 | H4C2 | 62.0° | 56.5° |
| C4 | C7 | H7C1 | H7C2 | 120.6° | 120.0° |
| C7 | C4 | C3 | H4C1 | 119.9° | 121.2° |
| C7 | C4 | C3 | H4C2 | 120.1° | 121.2° |
| C7 | C4 | H4C1 | H4C2 | 120.1° | 118.1° |
| C7 | C4 | C3 | C2 | 177.4° | 177.8° |
| C7 | C4 | C3 | H3C1 | 62.2° | 59.9° |
| C7 | C4 | C3 | H3C2 | 58.7° | 55.4° |
| H7C1 | C7 | C4 | C3 | 62.4° | 57.6° |
| H7C1 | C7 | C4 | H4C1 | 177.7° | 179.4° |
| H7C1 | C7 | C4 | H4C2 | 57.8° | 64.0° |
| H7C2 | C7 | C4 | C3 | 57.3° | 61.2° |
| H7C2 | C7 | C4 | H4C1 | 62.7° | 60.6° |
| H7C2 | C7 | C4 | H4C2 | 177.4° | 177.2° |
| C3 | C4 | H4C1 | H4C2 | 120.1° | 119.6° |
| C4 | C3 | C2 | H3C1 | 120.4° | 122.3° |
| C4 | C3 | C2 | H3C2 | 118.8° | 122.2° |
| C4 | C3 | H3C1 | H3C2 | 118.8° | 116.9° |
| C4 | C3 | C2 | N14 | 63.4° | 63.8° |
| C4 | C3 | C2 | C1 | 176.3° | 57.8° |
| C4 | C3 | C2 | H2 | 55.3° | 177.0° |
| H4C1 | C4 | C3 | C2 | 57.5° | 61.0° |
| H4C1 | C4 | C3 | H3C1 | 177.8° | 61.3° |
| H4C1 | C4 | C3 | H3C2 | 61.3° | 176.6° |
| H4C2 | C4 | C3 | C2 | 62.5° | 56.6° |
| H4C2 | C4 | C3 | H3C1 | 57.9° | 178.8° |
| H4C2 | C4 | C3 | H3C2 | 178.8° | 65.8° |
| C2 | C3 | H3C1 | H3C2 | 118.8° | 117.4° |
| C3 | C2 | N14 | C1 | 116.8° | 123.9° |
| C3 | C2 | N14 | H2 | 122.1° | 120.1° |
| C3 | C2 | C1 | H2 | 122.0° | 120.3° |
| C3 | C2 | N14 | H141 | 66.1° | 91.0° |
| C3 | C2 | N14 | H142 | 173.9° | 102.5° |
| C3 | C2 | C1 | O20 | 67.8° | 119.7° |
| C3 | C2 | C1 | O19 | 115.9° | 61.1° |
| H3C1 | C3 | C2 | N14 | 176.2° | 58.4° |
| H3C1 | C3 | C2 | C1 | 55.9° | 180.0° |
| H3C1 | C3 | C2 | H2 | 65.1° | 60.7° |
| H3C2 | C3 | C2 | N14 | 55.3° | 174.0° |
| H3C2 | C3 | C2 | C1 | 64.9° | 64.4° |
| H3C2 | C3 | C2 | H2 | 174.1° | 54.8° |
| N14 | C2 | C1 | H2 | 118.8° | 116.2° |
| C2 | N14 | H141 | H142 | 120.0° | 165.9° |
| N14 | C2 | C1 | O20 | 173.1° | 3.8° |
| N14 | C2 | C1 | O19 | 3.3° | 175.5° |
| C1 | C2 | N14 | H141 | 177.1° | 32.9° |
| C1 | C2 | N14 | H142 | 57.1° | 133.7° |
| C2 | C1 | O20 | O19 | 176.2° | 179.2° |
| C2 | C1 | O19 | H19 | 180.0° | 179.3° |
| H2 | C2 | N14 | H141 | 56.0° | 148.9° |
| H2 | C2 | N14 | H142 | 64.0° | 17.7° |
| H2 | C2 | C1 | O20 | 54.2° | 120.0° |
| H2 | C2 | C1 | O19 | 122.1° | 59.3° |
| O20 | C1 | O19 | H19 | 3.7° | 0.0° |
| C37 | C32 | C33 | H32 | 111.0° | 116.4° |
| C32 | C37 | H371 | H372 | 120.0° | 121.2° |
| C32 | C37 | H371 | H373 | 120.0° | 122.6° |
| C32 | C37 | H372 | H373 | 120.0° | 122.0° |
| C37 | C32 | C33 | H331 | 124.7° | 174.2° |
| C37 | C32 | C33 | H332 | 115.3° | 65.0° |
| C37 | C32 | C33 | H333 | 4.7° | 54.9° |
| C33 | C32 | C37 | H371 | 152.5° | 172.5° |
| C33 | C32 | C37 | H372 | 32.5° | 53.5° |
| C33 | C32 | C37 | H373 | 87.5° | 66.6° |
| C32 | C33 | H331 | H332 | 120.0° | 122.5° |
| C32 | C33 | H331 | H333 | 120.0° | 121.4° |
| C32 | C33 | H332 | H333 | 120.0° | 121.6° |
| H32 | C32 | C37 | H371 | 21.5° | 56.0° |
| H32 | C32 | C37 | H372 | 98.6° | 63.0° |
| H32 | C32 | C37 | H373 | 141.4° | 176.9° |
| H32 | C32 | C33 | H331 | 13.7° | 57.8° |
| H32 | C32 | C33 | H332 | 133.7° | 178.6° |
| H32 | C32 | C33 | H333 | 106.2° | 61.5° |
| H371 | C37 | H372 | H373 | 120.0° | 116.4° |
| H331 | C33 | H332 | H333 | 120.0° | 115.7° |
