SCM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.43Å | 1.44Å | |
| O1 | C6 | sing | 1.42Å | 1.40Å | |
| C2 | C2M | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2M | H2M1 | sing | 1.09Å | 1.10Å | |
| C2M | H2M2 | sing | 1.09Å | 1.10Å | |
| C2M | H2M3 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.54Å | 1.52Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C4 | O4 | doub | 1.21Å | 1.21Å | |
| C4 | C5 | sing | 1.52Å | 1.51Å | |
| C5 | O5 | sing | 1.43Å | 1.42Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | O1B | sing | 1.43Å | 1.44Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C6 | O2B | sing | 1.42Å | 1.43Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| O1B | C7 | sing | 1.43Å | 1.44Å | |
| O2B | C12 | sing | 1.42Å | 1.45Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C7 | C12 | sing | 1.53Å | 1.54Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | N8 | sing | 1.47Å | 1.49Å | |
| C8 | C9 | sing | 1.53Å | 1.56Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| N8 | C8M | sing | 1.47Å | 1.46Å | |
| N8 | HN8 | sing | 1.01Å | 1.00Å | |
| C8M | H8M1 | sing | 1.09Å | 1.10Å | |
| C8M | H8M2 | sing | 1.09Å | 1.10Å | |
| C8M | H8M3 | sing | 1.09Å | 1.10Å | |
| C9 | O9 | sing | 1.43Å | 1.39Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| C10 | N10 | sing | 1.47Å | 1.43Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| N10 | C1M | sing | 1.47Å | 1.44Å | |
| N10 | HN1 | sing | 1.01Å | 1.00Å | |
| C1M | H1M1 | sing | 1.09Å | 1.10Å | |
| C1M | H1M2 | sing | 1.09Å | 1.10Å | |
| C1M | H1M3 | sing | 1.09Å | 1.10Å | |
| C11 | O11 | sing | 1.43Å | 1.41Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| O11 | HO1 | sing | 0.97Å | 0.95Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | O1 | C6 | 105.1° | 107.9° |
| O1 | C2 | C2M | 109.5° | 109.5° |
| O1 | C2 | C3 | 113.1° | 109.8° |
| O1 | C2 | H2 | 106.5° | 109.4° |
| O1 | C6 | C5 | 111.0° | 109.7° |
| O1 | C6 | O2B | 107.9° | 110.2° |
| O1 | C6 | H6 | 110.5° | 108.9° |
| C2M | C2 | C3 | 108.1° | 109.4° |
| C2M | C2 | H2 | 111.7° | 109.4° |
| C2 | C2M | H2M1 | 109.4° | 109.5° |
| C2 | C2M | H2M2 | 109.4° | 109.5° |
| C2 | C2M | H2M3 | 109.5° | 109.4° |
| C3 | C2 | H2 | 107.9° | 109.4° |
| C2 | C3 | C4 | 115.9° | 108.5° |
| C2 | C3 | H31 | 105.9° | 109.7° |
| C2 | C3 | H32 | 107.4° | 109.8° |
| H2M1 | C2M | H2M2 | 109.5° | 109.5° |
| H2M1 | C2M | H2M3 | 109.5° | 109.4° |
| H2M2 | C2M | H2M3 | 109.5° | 109.5° |
| C4 | C3 | H31 | 105.9° | 109.6° |
| C4 | C3 | H32 | 107.4° | 109.4° |
| C3 | C4 | O4 | 120.9° | 121.7° |
| C3 | C4 | C5 | 118.6° | 115.3° |
| H31 | C3 | H32 | 114.6° | 109.8° |
| O4 | C4 | C5 | 120.3° | 123.0° |
| C4 | C5 | O5 | 110.8° | 110.3° |
| C4 | C5 | C6 | 109.9° | 108.2° |
| C4 | C5 | O1B | 111.0° | 108.3° |
| O5 | C5 | C6 | 111.8° | 110.3° |
| O5 | C5 | O1B | 102.8° | 110.3° |
| C5 | O5 | HO5 | 109.5° | 106.8° |
| C6 | C5 | O1B | 110.4° | 109.4° |
| C5 | C6 | O2B | 112.3° | 110.1° |
| C5 | C6 | H6 | 106.0° | 108.9° |
| C5 | O1B | C7 | 110.8° | 107.5° |
| O2B | C6 | H6 | 109.2° | 108.9° |
| C6 | O2B | C12 | 110.6° | 107.7° |
| O1B | C7 | C8 | 108.3° | 108.8° |
| O1B | C7 | C12 | 109.2° | 109.8° |
| O1B | C7 | H7 | 110.7° | 109.6° |
| O2B | C12 | C7 | 109.2° | 108.8° |
| O2B | C12 | C11 | 109.4° | 108.3° |
| O2B | C12 | H12 | 109.9° | 109.5° |
| C8 | C7 | C12 | 110.6° | 109.6° |
| C8 | C7 | H7 | 109.4° | 109.5° |
| C7 | C8 | N8 | 107.4° | 109.4° |
| C7 | C8 | C9 | 109.0° | 109.8° |
| C7 | C8 | H8 | 112.2° | 109.5° |
| C12 | C7 | H7 | 108.6° | 109.5° |
| C7 | C12 | C11 | 110.0° | 110.0° |
| C7 | C12 | H12 | 109.3° | 111.1° |
| N8 | C8 | C9 | 112.4° | 109.4° |
| N8 | C8 | H8 | 108.8° | 109.4° |
| C8 | N8 | C8M | 112.7° | 106.7° |
| C8 | N8 | HN8 | 108.4° | 106.7° |
| C9 | C8 | H8 | 107.1° | 109.4° |
| C8 | C9 | O9 | 109.8° | 109.6° |
| C8 | C9 | C10 | 110.3° | 109.2° |
| C8 | C9 | H9 | 108.3° | 109.5° |
| C8M | N8 | HN8 | 108.4° | 106.7° |
| N8 | C8M | H8M1 | 109.5° | 109.5° |
| N8 | C8M | H8M2 | 109.5° | 109.5° |
| N8 | C8M | H8M3 | 109.5° | 109.5° |
| H8M1 | C8M | H8M2 | 109.5° | 109.5° |
| H8M1 | C8M | H8M3 | 109.5° | 109.4° |
| H8M2 | C8M | H8M3 | 109.4° | 109.5° |
| O9 | C9 | C10 | 108.3° | 109.5° |
| O9 | C9 | H9 | 110.3° | 109.5° |
| C9 | O9 | HO9 | 109.5° | 106.8° |
| C10 | C9 | H9 | 109.8° | 109.5° |
| C9 | C10 | N10 | 109.6° | 109.5° |
| C9 | C10 | C11 | 109.2° | 109.3° |
| C9 | C10 | H10 | 109.3° | 109.5° |
| N10 | C10 | C11 | 108.8° | 109.5° |
| N10 | C10 | H10 | 109.7° | 109.5° |
| C10 | N10 | C1M | 107.2° | 106.7° |
| C10 | N10 | HN1 | 110.3° | 106.6° |
| C11 | C10 | H10 | 110.1° | 109.5° |
| C10 | C11 | O11 | 108.7° | 110.3° |
| C10 | C11 | C12 | 109.2° | 109.8° |
| C10 | C11 | H11 | 110.2° | 108.4° |
| C1M | N10 | HN1 | 110.2° | 106.7° |
| N10 | C1M | H1M1 | 109.5° | 109.5° |
| N10 | C1M | H1M2 | 109.5° | 109.5° |
| N10 | C1M | H1M3 | 109.5° | 109.5° |
| H1M1 | C1M | H1M2 | 109.5° | 109.5° |
| H1M1 | C1M | H1M3 | 109.5° | 109.5° |
| H1M2 | C1M | H1M3 | 109.5° | 109.4° |
| O11 | C11 | C12 | 109.5° | 109.4° |
| O11 | C11 | H11 | 109.9° | 109.4° |
| C11 | O11 | HO1 | 109.5° | 106.8° |
| C12 | C11 | H11 | 109.4° | 109.4° |
| C11 | C12 | H12 | 109.1° | 109.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C2M | C3 | 123.7° | 120.3° |
| O1 | C2 | C2M | H2 | 117.7° | 119.9° |
| O1 | C2 | C3 | H2 | 117.6° | 120.1° |
| O1 | C2 | C2M | H2M1 | 173.0° | 60.0° |
| O1 | C2 | C2M | H2M2 | 67.1° | 180.0° |
| O1 | C2 | C2M | H2M3 | 53.0° | 60.0° |
| O1 | C2 | C3 | C4 | 27.0° | 55.4° |
| O1 | C2 | C3 | H31 | 144.1° | 64.3° |
| O1 | C2 | C3 | H32 | 93.0° | 175.0° |
| C2 | O1 | C6 | C5 | 77.8° | 71.3° |
| C2 | O1 | C6 | O2B | 158.8° | 167.2° |
| C2 | O1 | C6 | H6 | 39.5° | 47.8° |
| C6 | O1 | C2 | C2M | 177.8° | 169.7° |
| C6 | O1 | C2 | C3 | 61.5° | 70.3° |
| C6 | O1 | C2 | H2 | 56.8° | 49.8° |
| O1 | C6 | C5 | C4 | 55.0° | 57.4° |
| O1 | C6 | C5 | O5 | 178.5° | 178.1° |
| O1 | C6 | C5 | O2B | 120.9° | 121.5° |
| O1 | C6 | C5 | H6 | 120.0° | 119.1° |
| O1 | C6 | C5 | O1B | 67.7° | 60.4° |
| O1 | C6 | O2B | H6 | 120.1° | 119.4° |
| O1 | C6 | O2B | C12 | 67.6° | 60.0° |
| C2M | C2 | C3 | H2 | 121.0° | 119.8° |
| C2 | C2M | H2M1 | H2M2 | 120.0° | 120.1° |
| C2 | C2M | H2M1 | H2M3 | 120.0° | 119.9° |
| C2 | C2M | H2M2 | H2M3 | 120.0° | 120.0° |
| C2M | C2 | C3 | C4 | 148.5° | 175.6° |
| C2M | C2 | C3 | H31 | 94.4° | 55.8° |
| C2M | C2 | C3 | H32 | 28.5° | 64.9° |
| C3 | C2 | C2M | H2M1 | 49.3° | 179.7° |
| C3 | C2 | C2M | H2M2 | 169.3° | 59.6° |
| C3 | C2 | C2M | H2M3 | 70.7° | 60.4° |
| C2 | C3 | C4 | H31 | 117.1° | 119.8° |
| C2 | C3 | C4 | H32 | 120.0° | 119.8° |
| C2 | C3 | H31 | H32 | 118.2° | 120.7° |
| C2 | C3 | C4 | O4 | 177.8° | 134.5° |
| C2 | C3 | C4 | C5 | 6.0° | 45.0° |
| H2 | C2 | C2M | H2M1 | 69.3° | 59.9° |
| H2 | C2 | C2M | H2M2 | 50.7° | 60.1° |
| H2 | C2 | C2M | H2M3 | 170.7° | 179.8° |
| H2 | C2 | C3 | C4 | 90.6° | 64.6° |
| H2 | C2 | C3 | H31 | 26.5° | 175.6° |
| H2 | C2 | C3 | H32 | 149.4° | 54.9° |
| H2M1 | C2M | H2M2 | H2M3 | 120.0° | 120.0° |
| C4 | C3 | H31 | H32 | 118.2° | 120.2° |
| C3 | C4 | O4 | C5 | 176.1° | 179.5° |
| C3 | C4 | C5 | O5 | 142.1° | 166.4° |
| C3 | C4 | C5 | C6 | 18.0° | 45.7° |
| C3 | C4 | C5 | O1B | 104.4° | 72.8° |
| H31 | C3 | C4 | O4 | 60.7° | 105.6° |
| H31 | C3 | C4 | C5 | 123.1° | 74.8° |
| H32 | C3 | C4 | O4 | 62.2° | 14.8° |
| H32 | C3 | C4 | C5 | 114.0° | 164.7° |
| O4 | C4 | C5 | O5 | 41.7° | 13.1° |
| O4 | C4 | C5 | C6 | 165.8° | 133.8° |
| O4 | C4 | C5 | O1B | 71.8° | 107.6° |
| C4 | C5 | O5 | C6 | 123.0° | 119.4° |
| C4 | C5 | O5 | O1B | 118.6° | 119.6° |
| C4 | C5 | C6 | O1B | 122.7° | 117.8° |
| C4 | C5 | O5 | HO5 | 73.2° | 59.6° |
| C4 | C5 | C6 | O2B | 175.9° | 178.9° |
| C4 | C5 | C6 | H6 | 65.0° | 61.8° |
| C4 | C5 | O1B | C7 | 178.2° | 177.5° |
| O5 | C5 | C6 | O1B | 113.8° | 121.5° |
| O5 | C5 | C6 | O2B | 60.6° | 60.4° |
| O5 | C5 | C6 | H6 | 58.5° | 58.9° |
| O5 | C5 | O1B | C7 | 63.3° | 61.8° |
| C6 | C5 | O5 | HO5 | 49.8° | 179.0° |
| C5 | C6 | O2B | H6 | 117.2° | 119.3° |
| C6 | C5 | O1B | C7 | 56.0° | 59.8° |
| C5 | C6 | O2B | C12 | 55.0° | 61.2° |
| O1B | C5 | O5 | HO5 | 168.2° | 60.0° |
| O1B | C5 | C6 | O2B | 53.1° | 61.1° |
| O1B | C5 | C6 | H6 | 172.3° | 179.5° |
| C5 | O1B | C7 | C8 | 178.9° | 178.7° |
| C5 | O1B | C7 | C12 | 60.6° | 61.3° |
| C5 | O1B | C7 | H7 | 58.9° | 59.0° |
| C6 | O2B | C12 | C7 | 58.5° | 61.7° |
| C6 | O2B | C12 | C11 | 178.9° | 178.7° |
| C6 | O2B | C12 | H12 | 61.3° | 59.9° |
| H6 | C6 | O2B | C12 | 172.3° | 179.5° |
| O1B | C7 | C12 | O2B | 61.5° | 63.4° |
| O1B | C7 | C8 | C12 | 119.6° | 120.1° |
| O1B | C7 | C8 | H7 | 120.8° | 119.7° |
| O1B | C7 | C12 | H7 | 120.8° | 120.3° |
| O1B | C7 | C8 | N8 | 60.5° | 60.7° |
| O1B | C7 | C8 | C9 | 177.5° | 179.3° |
| O1B | C7 | C8 | H8 | 59.0° | 59.2° |
| O1B | C7 | C12 | C11 | 178.5° | 178.1° |
| O1B | C7 | C12 | H12 | 58.8° | 57.3° |
| O2B | C12 | C7 | C8 | 179.4° | 177.2° |
| O2B | C12 | C7 | C11 | 120.0° | 118.5° |
| O2B | C12 | C7 | H12 | 120.3° | 120.7° |
| O2B | C12 | C7 | H7 | 59.4° | 57.0° |
| O2B | C12 | C11 | C10 | 179.9° | 178.1° |
| O2B | C12 | C11 | O11 | 61.3° | 60.7° |
| O2B | C12 | C11 | H12 | 120.3° | 119.1° |
| O2B | C12 | C11 | H11 | 59.2° | 59.2° |
| C8 | C7 | C12 | H7 | 120.0° | 120.2° |
| C7 | C8 | N8 | C9 | 119.9° | 120.2° |
| C7 | C8 | N8 | H8 | 121.6° | 119.9° |
| C7 | C8 | C9 | H8 | 121.6° | 120.2° |
| C7 | C8 | N8 | C8M | 173.7° | 154.8° |
| C7 | C8 | N8 | HN8 | 66.3° | 41.0° |
| C7 | C8 | C9 | O9 | 60.7° | 59.7° |
| C7 | C8 | C9 | C10 | 58.6° | 60.2° |
| C7 | C8 | C9 | H9 | 178.8° | 179.9° |
| C8 | C7 | C12 | C11 | 59.4° | 58.6° |
| C8 | C7 | C12 | H12 | 60.3° | 62.2° |
| C12 | C7 | C8 | N8 | 179.9° | 179.3° |
| C12 | C7 | C8 | C9 | 57.9° | 59.2° |
| C12 | C7 | C8 | H8 | 60.6° | 60.9° |
| C7 | C12 | C11 | C10 | 60.0° | 59.3° |
| C7 | C12 | C11 | O11 | 178.8° | 179.5° |
| C7 | C12 | C11 | H12 | 119.8° | 122.0° |
| C7 | C12 | C11 | H11 | 60.7° | 59.6° |
| H7 | C7 | C8 | N8 | 60.4° | 59.1° |
| H7 | C7 | C8 | C9 | 61.7° | 61.0° |
| H7 | C7 | C8 | H8 | 179.8° | 178.9° |
| H7 | C7 | C12 | C11 | 60.6° | 61.6° |
| H7 | C7 | C12 | H12 | 179.6° | 177.6° |
| N8 | C8 | C9 | H8 | 119.5° | 119.8° |
| C8 | N8 | C8M | HN8 | 120.0° | 113.7° |
| C8 | N8 | C8M | H8M1 | 124.0° | 60.0° |
| C8 | N8 | C8M | H8M2 | 3.9° | 60.0° |
| C8 | N8 | C8M | H8M3 | 116.0° | 180.0° |
| N8 | C8 | C9 | O9 | 58.2° | 60.3° |
| N8 | C8 | C9 | C10 | 177.5° | 179.8° |
| N8 | C8 | C9 | H9 | 62.3° | 59.9° |
| C9 | C8 | N8 | C8M | 53.8° | 85.0° |
| C9 | C8 | N8 | HN8 | 173.7° | 161.2° |
| C8 | C9 | O9 | C10 | 120.5° | 119.8° |
| C8 | C9 | O9 | H9 | 119.3° | 120.2° |
| C8 | C9 | C10 | H9 | 119.3° | 119.9° |
| C8 | C9 | O9 | HO9 | 71.0° | 179.8° |
| C8 | C9 | C10 | N10 | 179.2° | 179.6° |
| C8 | C9 | C10 | C11 | 60.1° | 60.5° |
| C8 | C9 | C10 | H10 | 60.5° | 59.5° |
| H8 | C8 | N8 | C8M | 64.7° | 34.8° |
| H8 | C8 | N8 | HN8 | 55.3° | 78.9° |
| H8 | C8 | C9 | O9 | 177.7° | 179.8° |
| H8 | C8 | C9 | C10 | 63.0° | 59.9° |
| H8 | C8 | C9 | H9 | 57.2° | 60.0° |
| N8 | C8M | H8M1 | H8M2 | 120.0° | 120.1° |
| N8 | C8M | H8M1 | H8M3 | 120.0° | 120.0° |
| N8 | C8M | H8M2 | H8M3 | 120.0° | 120.0° |
| HN8 | N8 | C8M | H8M1 | 4.0° | 173.8° |
| HN8 | N8 | C8M | H8M2 | 116.1° | 53.8° |
| HN8 | N8 | C8M | H8M3 | 124.0° | 66.3° |
| H8M1 | C8M | H8M2 | H8M3 | 120.0° | 119.9° |
| O9 | C9 | C10 | H9 | 120.5° | 120.1° |
| O9 | C9 | C10 | N10 | 59.0° | 60.5° |
| O9 | C9 | C10 | C11 | 60.1° | 59.5° |
| O9 | C9 | C10 | H10 | 179.3° | 179.5° |
| C10 | C9 | O9 | HO9 | 49.5° | 60.1° |
| C9 | C10 | N10 | C11 | 119.4° | 119.8° |
| C9 | C10 | N10 | H10 | 120.1° | 120.1° |
| C9 | C10 | C11 | H10 | 120.1° | 119.9° |
| C9 | C10 | N10 | C1M | 127.1° | 83.0° |
| C9 | C10 | N10 | HN1 | 7.1° | 163.2° |
| C9 | C10 | C11 | O11 | 179.8° | 179.2° |
| C9 | C10 | C11 | C12 | 60.4° | 60.1° |
| C9 | C10 | C11 | H11 | 59.7° | 59.4° |
| H9 | C9 | O9 | HO9 | 169.7° | 60.0° |
| H9 | C9 | C10 | N10 | 61.5° | 59.6° |
| H9 | C9 | C10 | C11 | 179.3° | 179.6° |
| H9 | C9 | C10 | H10 | 58.8° | 60.5° |
| N10 | C10 | C11 | H10 | 120.3° | 120.1° |
| C10 | N10 | C1M | HN1 | 120.0° | 113.7° |
| C10 | N10 | C1M | H1M1 | 8.7° | 64.2° |
| C10 | N10 | C1M | H1M2 | 128.6° | 55.9° |
| C10 | N10 | C1M | H1M3 | 111.4° | 175.8° |
| N10 | C10 | C11 | O11 | 60.5° | 59.3° |
| N10 | C10 | C11 | C12 | 179.9° | 180.0° |
| N10 | C10 | C11 | H11 | 59.9° | 60.5° |
| C11 | C10 | N10 | C1M | 113.5° | 157.2° |
| C11 | C10 | N10 | HN1 | 126.5° | 43.4° |
| C10 | C11 | O11 | C12 | 119.2° | 120.9° |
| C10 | C11 | O11 | H11 | 120.6° | 119.2° |
| C10 | C11 | C12 | H11 | 120.7° | 118.9° |
| C10 | C11 | O11 | HO1 | 9.4° | 65.7° |
| C10 | C11 | C12 | H12 | 59.9° | 62.8° |
| H10 | C10 | N10 | C1M | 7.1° | 37.0° |
| H10 | C10 | N10 | HN1 | 113.0° | 76.7° |
| H10 | C10 | C11 | O11 | 59.7° | 60.8° |
| H10 | C10 | C11 | C12 | 59.6° | 59.8° |
| H10 | C10 | C11 | H11 | 179.8° | 179.3° |
| N10 | C1M | H1M1 | H1M2 | 120.0° | 120.0° |
| N10 | C1M | H1M1 | H1M3 | 120.0° | 120.0° |
| N10 | C1M | H1M2 | H1M3 | 120.0° | 120.0° |
| HN1 | N10 | C1M | H1M1 | 128.7° | 49.6° |
| HN1 | N10 | C1M | H1M2 | 111.3° | 169.6° |
| HN1 | N10 | C1M | H1M3 | 8.7° | 70.5° |
| H1M1 | C1M | H1M2 | H1M3 | 120.0° | 120.0° |
| O11 | C11 | C12 | H11 | 120.5° | 119.9° |
| O11 | C11 | C12 | H12 | 59.0° | 58.5° |
| C12 | C11 | O11 | HO1 | 128.6° | 173.4° |
| H11 | C11 | O11 | HO1 | 111.2° | 53.5° |
| H11 | C11 | C12 | H12 | 179.5° | 178.4° |
