MMY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | N4 | doub | 1.32Å | 1.33Å | Aromatic |
| N4 | C5 | sing | 1.32Å | 1.33Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | N7 | sing | 1.40Å | 1.34Å | |
| N7 | C8 | sing | 1.47Å | 1.48Å | |
| N7 | C11 | sing | 1.38Å | 1.34Å | |
| C8 | C9 | sing | 1.54Å | 1.52Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | N12 | doub | 1.34Å | 1.35Å | Aromatic |
| N12 | C13 | sing | 1.32Å | 1.35Å | Aromatic |
| C13 | N14 | sing | 1.38Å | 1.40Å | |
| C13 | N20 | doub | 1.32Å | 1.34Å | Aromatic |
| N14 | C15 | sing | 1.47Å | 1.48Å | |
| N14 | C19 | sing | 1.47Å | 1.47Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C16 | O17 | sing | 1.43Å | 1.44Å | |
| O17 | C18 | sing | 1.43Å | 1.45Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| N20 | C21 | sing | 1.33Å | 1.35Å | Aromatic |
| C21 | C22 | sing | 1.48Å | 1.40Å | Aromatic |
| C22 | C23 | doub | 1.40Å | 1.39Å | Aromatic |
| C22 | C30 | sing | 1.40Å | 1.39Å | Aromatic |
| C23 | N24 | sing | 1.32Å | 1.32Å | Aromatic |
| N24 | C25 | doub | 1.33Å | 1.35Å | Aromatic |
| C25 | N26 | sing | 1.38Å | 1.33Å | |
| C25 | N29 | sing | 1.33Å | 1.35Å | Aromatic |
| N29 | C30 | doub | 1.32Å | 1.32Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| N26 | HN26 | sing | 0.97Å | 1.00Å | |
| N26 | HN2A | sing | 0.97Å | 1.00Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.8° | 118.4° |
| C1 | C2 | C3 | 119.5° | 119.2° |
| C2 | C1 | H1 | 120.6° | 120.8° |
| C1 | C2 | H2 | 120.3° | 120.4° |
| C1 | C6 | C5 | 118.4° | 119.0° |
| C1 | C6 | N7 | 121.6° | 120.5° |
| C6 | C1 | H1 | 120.6° | 120.8° |
| C2 | C3 | N4 | 120.5° | 120.9° |
| C3 | C2 | H2 | 120.2° | 120.3° |
| C2 | C3 | H3 | 119.8° | 119.5° |
| C3 | N4 | C5 | 121.7° | 121.8° |
| N4 | C3 | H3 | 119.8° | 119.6° |
| N4 | C5 | C6 | 121.1° | 120.6° |
| N4 | C5 | H5 | 119.5° | 119.7° |
| C5 | C6 | N7 | 120.0° | 120.5° |
| C6 | C5 | H5 | 119.4° | 119.7° |
| C6 | N7 | C8 | 122.5° | 124.9° |
| C6 | N7 | C11 | 125.2° | 124.9° |
| C8 | N7 | C11 | 112.2° | 110.3° |
| N7 | C8 | C9 | 105.0° | 105.2° |
| N7 | C8 | H8 | 111.0° | 110.3° |
| N7 | C8 | H8A | 111.0° | 110.3° |
| N7 | C11 | C10 | 109.6° | 111.7° |
| N7 | C11 | N12 | 131.7° | 130.1° |
| C8 | C9 | C10 | 102.5° | 104.3° |
| C9 | C8 | H8 | 111.0° | 110.3° |
| C9 | C8 | H8A | 111.0° | 110.3° |
| C8 | C9 | H9 | 111.9° | 110.5° |
| C8 | C9 | H9A | 111.9° | 110.5° |
| C9 | C10 | C11 | 110.5° | 108.6° |
| C9 | C10 | C21 | 129.5° | 132.1° |
| C10 | C9 | H9 | 111.9° | 110.5° |
| C10 | C9 | H9A | 111.9° | 110.4° |
| C11 | C10 | C21 | 120.0° | 119.3° |
| C10 | C11 | N12 | 118.8° | 118.2° |
| C10 | C21 | N20 | 117.8° | 118.9° |
| C10 | C21 | C22 | 122.7° | 120.6° |
| C11 | N12 | C13 | 120.8° | 121.1° |
| N12 | C13 | N14 | 120.7° | 118.9° |
| N12 | C13 | N20 | 120.6° | 122.1° |
| N14 | C13 | N20 | 118.7° | 119.0° |
| C13 | N14 | C15 | 119.7° | 111.0° |
| C13 | N14 | C19 | 121.4° | 111.0° |
| C13 | N20 | C21 | 122.0° | 120.4° |
| C15 | N14 | C19 | 118.9° | 110.7° |
| N14 | C15 | C16 | 111.3° | 109.3° |
| N14 | C15 | H15 | 108.9° | 109.6° |
| N14 | C15 | H15A | 108.9° | 109.5° |
| N14 | C19 | C18 | 109.0° | 109.3° |
| N14 | C19 | H19 | 109.6° | 109.5° |
| N14 | C19 | H19A | 109.6° | 109.5° |
| C15 | C16 | O17 | 110.2° | 109.2° |
| C16 | C15 | H15 | 108.9° | 109.5° |
| C16 | C15 | H15A | 108.8° | 109.4° |
| C15 | C16 | H16 | 109.2° | 109.6° |
| C15 | C16 | H16A | 109.2° | 109.6° |
| C16 | O17 | C18 | 109.3° | 113.8° |
| O17 | C16 | H16 | 109.2° | 109.5° |
| O17 | C16 | H16A | 109.2° | 109.4° |
| O17 | C18 | C19 | 108.2° | 109.2° |
| O17 | C18 | H18 | 109.9° | 109.5° |
| O17 | C18 | H18A | 109.9° | 109.5° |
| C19 | C18 | H18 | 109.9° | 109.6° |
| C19 | C18 | H18A | 109.9° | 109.5° |
| C18 | C19 | H19 | 109.6° | 109.5° |
| C18 | C19 | H19A | 109.6° | 109.5° |
| N20 | C21 | C22 | 119.4° | 120.5° |
| C21 | C22 | C23 | 119.3° | 120.9° |
| C21 | C22 | C30 | 122.6° | 120.8° |
| C23 | C22 | C30 | 118.0° | 118.3° |
| C22 | C23 | N24 | 120.3° | 119.1° |
| C22 | C23 | H23 | 119.9° | 120.4° |
| C22 | C30 | N29 | 119.4° | 119.1° |
| C22 | C30 | H30 | 120.3° | 120.5° |
| C23 | N24 | C25 | 120.7° | 120.8° |
| N24 | C23 | H23 | 119.8° | 120.5° |
| N24 | C25 | N26 | 119.8° | 119.0° |
| N24 | C25 | N29 | 120.4° | 121.9° |
| N26 | C25 | N29 | 119.8° | 119.0° |
| C25 | N26 | HN26 | 109.5° | 120.0° |
| C25 | N26 | HN2A | 109.4° | 120.0° |
| C25 | N29 | C30 | 121.2° | 120.9° |
| N29 | C30 | H30 | 120.3° | 120.5° |
| H8 | C8 | H8A | 107.9° | 110.3° |
| H9 | C9 | H9A | 107.0° | 110.5° |
| H15 | C15 | H15A | 110.1° | 109.6° |
| H16 | C16 | H16A | 109.7° | 109.5° |
| H18 | C18 | H18A | 109.0° | 109.6° |
| H19 | C19 | H19A | 109.3° | 109.6° |
| HN26 | N26 | HN2A | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | N4 | 0.2° | 0.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.0° |
| C2 | C1 | C6 | N7 | 179.9° | 179.9° |
| C1 | C2 | C3 | H3 | 179.8° | 179.9° |
| C6 | C1 | C2 | C3 | 0.0° | 0.1° |
| C1 | C6 | C5 | N4 | 0.2° | 0.0° |
| C1 | C6 | C5 | N7 | 179.9° | 180.0° |
| C1 | C6 | N7 | C8 | 152.3° | 179.9° |
| C1 | C6 | N7 | C11 | 31.9° | 0.3° |
| C6 | C1 | C2 | H2 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.8° | 180.0° |
| C2 | C3 | N4 | H3 | 180.0° | 179.9° |
| C2 | C3 | N4 | C5 | 0.4° | 0.0° |
| C3 | C2 | C1 | H1 | 180.0° | 179.7° |
| C3 | N4 | C5 | C6 | 0.5° | 0.0° |
| N4 | C3 | C2 | H2 | 179.8° | 180.0° |
| C3 | N4 | C5 | H5 | 179.5° | 180.0° |
| N4 | C5 | C6 | H5 | 180.0° | 180.0° |
| N4 | C5 | C6 | N7 | 179.7° | 180.0° |
| C5 | N4 | C3 | H3 | 179.6° | 179.9° |
| C5 | C6 | N7 | C8 | 27.6° | 0.1° |
| C5 | C6 | N7 | C11 | 148.2° | 179.7° |
| C5 | C6 | C1 | H1 | 180.0° | 179.7° |
| C6 | N7 | C8 | C11 | 176.3° | 179.8° |
| C6 | N7 | C8 | C9 | 178.5° | 180.0° |
| C6 | N7 | C11 | C10 | 179.3° | 179.8° |
| C6 | N7 | C11 | N12 | 0.4° | 0.0° |
| N7 | C6 | C1 | H1 | 0.1° | 0.2° |
| N7 | C6 | C5 | H5 | 0.3° | 0.1° |
| C6 | N7 | C8 | H8 | 58.5° | 61.0° |
| C6 | N7 | C8 | H8A | 61.5° | 61.1° |
| N7 | C8 | C9 | H8 | 120.0° | 118.9° |
| N7 | C8 | C9 | H8A | 120.0° | 118.9° |
| N7 | C8 | C9 | C10 | 4.9° | 0.0° |
| C8 | N7 | C11 | C10 | 3.1° | 0.4° |
| C8 | N7 | C11 | N12 | 176.6° | 179.8° |
| N7 | C8 | H8 | H8A | 121.8° | 122.1° |
| N7 | C8 | C9 | H9 | 115.1° | 118.7° |
| N7 | C8 | C9 | H9A | 124.9° | 118.7° |
| C11 | N7 | C8 | C9 | 5.2° | 0.2° |
| N7 | C11 | C10 | C9 | 0.4° | 0.4° |
| N7 | C11 | C10 | N12 | 179.8° | 179.8° |
| N7 | C11 | C10 | C21 | 180.0° | 179.7° |
| N7 | C11 | N12 | C13 | 179.2° | 180.0° |
| C11 | N7 | C8 | H8 | 125.2° | 119.2° |
| C11 | N7 | C8 | H8A | 114.8° | 118.7° |
| C8 | C9 | C10 | H9 | 120.0° | 118.7° |
| C8 | C9 | C10 | H9A | 120.0° | 118.7° |
| C8 | C9 | C10 | C11 | 3.4° | 0.3° |
| C8 | C9 | C10 | C21 | 177.0° | 179.9° |
| C9 | C8 | H8 | H8A | 121.8° | 122.1° |
| C8 | C9 | H9 | H9A | 122.8° | 122.6° |
| C9 | C10 | C11 | C21 | 179.6° | 179.9° |
| C9 | C10 | C11 | N12 | 179.9° | 179.8° |
| C9 | C10 | C21 | N20 | 179.0° | 179.2° |
| C9 | C10 | C21 | C22 | 1.3° | 0.1° |
| C10 | C9 | C8 | H8 | 124.8° | 118.9° |
| C10 | C9 | C8 | H8A | 115.1° | 118.9° |
| C10 | C9 | H9 | H9A | 122.8° | 122.5° |
| C10 | C11 | N12 | C13 | 0.5° | 0.3° |
| C11 | C10 | C21 | N20 | 1.4° | 0.6° |
| C11 | C10 | C21 | C22 | 179.2° | 179.7° |
| C11 | C10 | C9 | H9 | 116.6° | 119.0° |
| C11 | C10 | C9 | H9A | 123.4° | 118.4° |
| C21 | C10 | C11 | N12 | 0.2° | 0.1° |
| C10 | C21 | N20 | C13 | 1.9° | 0.8° |
| C10 | C21 | N20 | C22 | 177.8° | 179.1° |
| C10 | C21 | C22 | C23 | 158.5° | 145.0° |
| C10 | C21 | C22 | C30 | 20.7° | 35.4° |
| C21 | C10 | C9 | H9 | 63.0° | 61.2° |
| C21 | C10 | C9 | H9A | 57.0° | 61.4° |
| C11 | N12 | C13 | N14 | 179.5° | 180.0° |
| C11 | N12 | C13 | N20 | 0.1° | 0.1° |
| N12 | C13 | N14 | N20 | 179.5° | 179.9° |
| N12 | C13 | N14 | C15 | 164.2° | 180.0° |
| N12 | C13 | N14 | C19 | 14.5° | 56.4° |
| N12 | C13 | N20 | C21 | 1.2° | 0.5° |
| C13 | N14 | C15 | C19 | 178.8° | 123.8° |
| C13 | N14 | C15 | C16 | 139.3° | 177.6° |
| C13 | N14 | C19 | C18 | 135.1° | 177.6° |
| N14 | C13 | N20 | C21 | 179.3° | 179.5° |
| C13 | N14 | C15 | H15 | 100.7° | 62.5° |
| C13 | N14 | C15 | H15A | 19.3° | 57.7° |
| C13 | N14 | C19 | H19 | 15.0° | 57.7° |
| C13 | N14 | C19 | H19A | 104.9° | 62.4° |
| N20 | C13 | N14 | C15 | 15.3° | 0.0° |
| N20 | C13 | N14 | C19 | 166.0° | 123.6° |
| C13 | N20 | C21 | C22 | 179.7° | 179.9° |
| N14 | C15 | C16 | H15 | 120.0° | 120.0° |
| N14 | C15 | C16 | H15A | 120.0° | 119.9° |
| N14 | C15 | C16 | O17 | 47.6° | 56.9° |
| C15 | N14 | C19 | C18 | 43.7° | 58.7° |
| N14 | C15 | H15 | H15A | 119.3° | 120.2° |
| N14 | C15 | C16 | H16 | 167.7° | 176.8° |
| N14 | C15 | C16 | H16A | 72.3° | 63.0° |
| C15 | N14 | C19 | H19 | 163.7° | 178.6° |
| C15 | N14 | C19 | H19A | 76.3° | 61.3° |
| C19 | N14 | C15 | C16 | 39.5° | 58.7° |
| N14 | C19 | C18 | O17 | 56.4° | 56.9° |
| N14 | C19 | C18 | H19 | 120.0° | 119.9° |
| N14 | C19 | C18 | H19A | 120.0° | 119.9° |
| C19 | N14 | C15 | H15 | 80.5° | 61.3° |
| C19 | N14 | C15 | H15A | 159.5° | 178.5° |
| N14 | C19 | C18 | H18 | 176.4° | 176.8° |
| N14 | C19 | C18 | H18A | 63.6° | 63.0° |
| N14 | C19 | H19 | H19A | 120.2° | 120.1° |
| C15 | C16 | O17 | H16 | 120.0° | 120.0° |
| C15 | C16 | O17 | H16A | 120.0° | 119.9° |
| C15 | C16 | O17 | C18 | 65.0° | 58.6° |
| C16 | C15 | H15 | H15A | 119.2° | 120.0° |
| C15 | C16 | H16 | H16A | 119.7° | 120.2° |
| C16 | O17 | C18 | C19 | 69.7° | 58.6° |
| O17 | C16 | C15 | H15 | 72.3° | 63.1° |
| O17 | C16 | C15 | H15A | 167.7° | 176.8° |
| O17 | C16 | H16 | H16A | 119.7° | 120.0° |
| C16 | O17 | C18 | H18 | 170.3° | 178.6° |
| C16 | O17 | C18 | H18A | 50.2° | 61.3° |
| O17 | C18 | C19 | H18 | 120.0° | 119.9° |
| O17 | C18 | C19 | H18A | 120.0° | 119.9° |
| C18 | O17 | C16 | H16 | 175.0° | 178.6° |
| C18 | O17 | C16 | H16A | 55.0° | 61.3° |
| O17 | C18 | H18 | H18A | 120.6° | 120.0° |
| O17 | C18 | C19 | H19 | 176.4° | 176.8° |
| O17 | C18 | C19 | H19A | 63.6° | 63.1° |
| C19 | C18 | H18 | H18A | 120.5° | 120.2° |
| C18 | C19 | H19 | H19A | 120.2° | 120.1° |
| N20 | C21 | C22 | C23 | 19.2° | 34.1° |
| N20 | C21 | C22 | C30 | 161.6° | 145.6° |
| C21 | C22 | C23 | C30 | 179.2° | 179.7° |
| C21 | C22 | C23 | N24 | 179.3° | 180.0° |
| C21 | C22 | C30 | N29 | 178.8° | 179.7° |
| C21 | C22 | C23 | H23 | 0.7° | 0.1° |
| C21 | C22 | C30 | H30 | 1.2° | 0.1° |
| C22 | C23 | N24 | H23 | 180.0° | 179.9° |
| C22 | C23 | N24 | C25 | 0.3° | 0.1° |
| C23 | C22 | C30 | N29 | 0.4° | 0.6° |
| C23 | C22 | C30 | H30 | 179.6° | 179.7° |
| C30 | C22 | C23 | N24 | 0.1° | 0.4° |
| C22 | C30 | N29 | C25 | 0.8° | 0.6° |
| C22 | C30 | N29 | H30 | 180.0° | 179.6° |
| C30 | C22 | C23 | H23 | 179.9° | 179.8° |
| C23 | N24 | C25 | N26 | 179.2° | 179.9° |
| C23 | N24 | C25 | N29 | 0.0° | 0.0° |
| N24 | C25 | N26 | N29 | 179.1° | 180.0° |
| N24 | C25 | N29 | C30 | 0.6° | 0.3° |
| C25 | N24 | C23 | H23 | 179.7° | 179.9° |
| N24 | C25 | N26 | HN26 | 0.0° | 0.0° |
| N24 | C25 | N26 | HN2A | 120.0° | 180.0° |
| N26 | C25 | N29 | C30 | 179.8° | 179.6° |
| C25 | N26 | HN26 | HN2A | 120.0° | 180.0° |
| N29 | C25 | N26 | HN26 | 179.1° | 180.0° |
| N29 | C25 | N26 | HN2A | 60.9° | 0.1° |
| C25 | N29 | C30 | H30 | 179.2° | 179.8° |
| H1 | C1 | C2 | H2 | 0.0° | 0.3° |
| H2 | C2 | C3 | H3 | 0.2° | 0.0° |
| H8 | C8 | C9 | H9 | 4.8° | 0.2° |
| H8 | C8 | C9 | H9A | 115.2° | 122.4° |
| H8A | C8 | C9 | H9 | 124.8° | 122.3° |
| H8A | C8 | C9 | H9A | 4.9° | 0.2° |
| H15 | C15 | C16 | H16 | 47.7° | 56.8° |
| H15 | C15 | C16 | H16A | 167.7° | 177.0° |
| H15A | C15 | C16 | H16 | 72.3° | 63.3° |
| H15A | C15 | C16 | H16A | 47.7° | 56.9° |
| H18 | C18 | C19 | H19 | 63.5° | 63.3° |
| H18 | C18 | C19 | H19A | 56.4° | 56.8° |
| H18A | C18 | C19 | H19 | 56.4° | 56.9° |
| H18A | C18 | C19 | H19A | 176.4° | 177.0° |
