MKY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| O3 | C2 | sing | 1.45Å | 1.46Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| O3 | C4 | sing | 1.34Å | 1.34Å | |
| C6 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | O5 | doub | 1.21Å | 1.23Å | |
| C6 | N12 | sing | 1.47Å | 1.47Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C8 | O7 | sing | 1.36Å | 1.37Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C9 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| N12 | C11 | sing | 1.38Å | 1.38Å | |
| C11 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | N12 | sing | 1.35Å | 1.35Å | |
| N14 | C13 | doub | 1.32Å | 1.32Å | |
| C13 | S18 | sing | 1.77Å | 1.79Å | |
| C15 | N14 | sing | 1.35Å | 1.34Å | |
| N17 | C15 | doub | 1.31Å | 1.38Å | |
| C15 | N16 | sing | 1.38Å | 1.39Å | |
| N16 | HN16 | sing | 0.97Å | 1.00Å | |
| N16 | HN1A | sing | 0.97Å | 1.00Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å | |
| S18 | C19 | sing | 1.77Å | 1.79Å | |
| C19 | C20 | doub | 1.38Å | 1.37Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.4° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C1 | C2 | O3 | 109.3° | 109.5° |
| C1 | C2 | H2 | 109.6° | 109.4° |
| C1 | C2 | H2A | 109.5° | 109.5° |
| H1 | C1 | H1A | 109.5° | 109.4° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| O3 | C2 | H2 | 109.5° | 109.5° |
| O3 | C2 | H2A | 109.6° | 109.5° |
| C2 | O3 | C4 | 117.2° | 117.0° |
| H2 | C2 | H2A | 109.4° | 109.4° |
| O3 | C4 | C6 | 117.1° | 120.0° |
| O3 | C4 | O5 | 121.1° | 120.0° |
| C6 | C4 | O5 | 121.8° | 120.0° |
| C4 | C6 | N12 | 107.7° | 109.5° |
| C4 | C6 | H6 | 110.1° | 109.4° |
| C4 | C6 | H6A | 110.1° | 109.5° |
| N12 | C6 | H6 | 110.1° | 109.5° |
| N12 | C6 | H6A | 110.1° | 109.5° |
| C6 | N12 | C11 | 120.8° | 120.9° |
| C6 | N12 | C13 | 117.0° | 120.9° |
| H6 | C6 | H6A | 108.9° | 109.5° |
| C8 | O7 | HO7 | 109.5° | 114.0° |
| O7 | C8 | C9 | 120.2° | 120.3° |
| O7 | C8 | C20 | 120.4° | 120.3° |
| C9 | C8 | C20 | 119.4° | 119.4° |
| C8 | C9 | C10 | 122.2° | 120.7° |
| C8 | C9 | H9 | 118.9° | 119.7° |
| C8 | C20 | C19 | 118.7° | 119.9° |
| C8 | C20 | H20 | 120.7° | 120.1° |
| C10 | C9 | H9 | 118.9° | 119.6° |
| C9 | C10 | C11 | 119.0° | 120.8° |
| C9 | C10 | H10 | 120.5° | 119.6° |
| C11 | C10 | H10 | 120.5° | 119.6° |
| C10 | C11 | N12 | 127.3° | 127.7° |
| C10 | C11 | C19 | 117.8° | 117.7° |
| N12 | C11 | C19 | 114.6° | 114.6° |
| C11 | N12 | C13 | 121.0° | 118.2° |
| C11 | C19 | S18 | 104.5° | 106.4° |
| C11 | C19 | C20 | 122.9° | 121.5° |
| N12 | C13 | N14 | 125.1° | 127.0° |
| N12 | C13 | S18 | 103.4° | 106.0° |
| N14 | C13 | S18 | 131.4° | 127.0° |
| C13 | N14 | C15 | 121.3° | 120.0° |
| C13 | S18 | C19 | 96.1° | 94.8° |
| N14 | C15 | N17 | 120.7° | 120.0° |
| N14 | C15 | N16 | 117.3° | 120.0° |
| N17 | C15 | N16 | 121.8° | 120.0° |
| C15 | N17 | HN17 | 112.0° | 120.0° |
| C15 | N16 | HN16 | 120.0° | 120.1° |
| C15 | N16 | HN1A | 120.0° | 120.0° |
| HN16 | N16 | HN1A | 120.0° | 120.0° |
| S18 | C19 | C20 | 132.6° | 132.1° |
| C19 | C20 | H20 | 120.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 120.1° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | C2 | O3 | H2 | 120.0° | 120.0° |
| C1 | C2 | O3 | H2A | 120.0° | 120.0° |
| C1 | C2 | H2 | H2A | 120.1° | 120.0° |
| C1 | C2 | O3 | C4 | 172.0° | 180.0° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H1 | C1 | C2 | O3 | 180.0° | 59.9° |
| H1 | C1 | C2 | H2 | 60.0° | 60.0° |
| H1 | C1 | C2 | H2A | 60.0° | 180.0° |
| H1A | C1 | C2 | O3 | 60.0° | 60.0° |
| H1A | C1 | C2 | H2 | 60.0° | 180.0° |
| H1A | C1 | C2 | H2A | 180.0° | 60.0° |
| H1B | C1 | C2 | O3 | 60.0° | 180.0° |
| H1B | C1 | C2 | H2 | 180.0° | 60.0° |
| H1B | C1 | C2 | H2A | 60.0° | 59.9° |
| O3 | C2 | H2 | H2A | 120.1° | 120.0° |
| C2 | O3 | C4 | C6 | 169.4° | 180.0° |
| C2 | O3 | C4 | O5 | 11.8° | 0.0° |
| H2 | C2 | O3 | C4 | 52.0° | 60.0° |
| H2A | C2 | O3 | C4 | 68.0° | 60.0° |
| O3 | C4 | C6 | O5 | 178.7° | 180.0° |
| O3 | C4 | C6 | N12 | 168.5° | 180.0° |
| O3 | C4 | C6 | H6 | 71.5° | 60.0° |
| O3 | C4 | C6 | H6A | 48.5° | 60.0° |
| C4 | C6 | N12 | H6 | 120.0° | 120.0° |
| C4 | C6 | N12 | H6A | 120.0° | 120.0° |
| C4 | C6 | H6 | H6A | 120.8° | 120.0° |
| C4 | C6 | N12 | C11 | 105.9° | 90.0° |
| C4 | C6 | N12 | C13 | 61.1° | 90.0° |
| O5 | C4 | C6 | N12 | 12.8° | 0.0° |
| O5 | C4 | C6 | H6 | 107.2° | 120.0° |
| O5 | C4 | C6 | H6A | 132.8° | 120.0° |
| N12 | C6 | H6 | H6A | 120.7° | 120.0° |
| C6 | N12 | C11 | C10 | 7.0° | 0.0° |
| C6 | N12 | C11 | C13 | 166.5° | 179.9° |
| C6 | N12 | C11 | C19 | 166.5° | 180.0° |
| C6 | N12 | C13 | N14 | 5.5° | 0.1° |
| C6 | N12 | C13 | S18 | 171.1° | 180.0° |
| H6 | C6 | N12 | C11 | 14.1° | 30.0° |
| H6 | C6 | N12 | C13 | 178.9° | 150.1° |
| H6A | C6 | N12 | C11 | 134.1° | 150.0° |
| H6A | C6 | N12 | C13 | 58.9° | 30.0° |
| O7 | C8 | C9 | C20 | 179.9° | 179.7° |
| O7 | C8 | C9 | C10 | 179.8° | 180.0° |
| O7 | C8 | C9 | H9 | 0.2° | 0.1° |
| O7 | C8 | C20 | C19 | 179.6° | 179.7° |
| O7 | C8 | C20 | H20 | 0.4° | 0.3° |
| HO7 | O7 | C8 | C9 | 180.0° | 90.0° |
| HO7 | O7 | C8 | C20 | 0.1° | 90.3° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 1.2° | 0.0° |
| C8 | C9 | C10 | H10 | 178.8° | 180.0° |
| C9 | C8 | C20 | C19 | 0.5° | 0.5° |
| C9 | C8 | C20 | H20 | 179.5° | 180.0° |
| C20 | C8 | C9 | C10 | 0.3° | 0.3° |
| C20 | C8 | C9 | H9 | 179.7° | 179.8° |
| C8 | C20 | C19 | C11 | 1.7° | 0.6° |
| C8 | C20 | C19 | S18 | 179.5° | 179.8° |
| C8 | C20 | C19 | H20 | 180.0° | 179.5° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | N12 | 175.6° | 180.0° |
| C9 | C10 | C11 | C19 | 2.3° | 0.0° |
| H9 | C9 | C10 | C11 | 178.8° | 180.0° |
| H9 | C9 | C10 | H10 | 1.2° | 0.1° |
| C10 | C11 | N12 | C19 | 173.6° | 180.0° |
| C10 | C11 | N12 | C13 | 173.5° | 180.0° |
| C10 | C11 | C19 | S18 | 178.3° | 180.0° |
| C10 | C11 | C19 | C20 | 2.6° | 0.3° |
| H10 | C10 | C11 | N12 | 4.4° | 0.1° |
| H10 | C10 | C11 | C19 | 177.8° | 180.0° |
| C11 | N12 | C13 | N14 | 172.5° | 180.0° |
| C11 | N12 | C13 | S18 | 4.2° | 0.1° |
| N12 | C11 | C19 | S18 | 4.1° | 0.0° |
| N12 | C11 | C19 | C20 | 176.8° | 179.7° |
| C19 | C11 | N12 | C13 | 0.1° | 0.1° |
| C11 | C19 | S18 | C13 | 5.5° | 0.0° |
| C11 | C19 | S18 | C20 | 179.0° | 179.7° |
| C11 | C19 | C20 | H20 | 178.3° | 180.0° |
| N12 | C13 | N14 | S18 | 175.6° | 179.9° |
| N12 | C13 | N14 | C15 | 174.5° | 179.9° |
| N12 | C13 | S18 | C19 | 5.4° | 0.0° |
| C13 | N14 | C15 | N17 | 147.7° | 0.0° |
| C13 | N14 | C15 | N16 | 37.1° | 180.0° |
| N14 | C13 | S18 | C19 | 170.9° | 180.0° |
| S18 | C13 | N14 | C15 | 1.1° | 0.0° |
| C13 | S18 | C19 | C20 | 175.5° | 179.7° |
| N14 | C15 | N17 | N16 | 175.0° | 180.0° |
| N14 | C15 | N16 | HN16 | 175.1° | 0.0° |
| N14 | C15 | N16 | HN1A | 4.9° | 180.0° |
| N14 | C15 | N17 | HN17 | 175.0° | 180.0° |
| N17 | C15 | N16 | HN16 | 0.0° | 180.0° |
| N17 | C15 | N16 | HN1A | 180.0° | 0.1° |
| C15 | N16 | HN16 | HN1A | 180.0° | 179.9° |
| N16 | C15 | N17 | HN17 | 0.0° | 0.1° |
| S18 | C19 | C20 | H20 | 0.5° | 0.3° |
