MY4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N20 | N2 | sing | 1.37Å | 1.40Å | |
| N20 | H201 | sing | 1.01Å | 1.00Å | |
| N20 | H202 | sing | 1.01Å | 1.00Å | |
| C3 | C4 | doub | 1.38Å | 1.43Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.38Å | 1.43Å | Aromatic |
| C4 | C16 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | doub | 1.38Å | 1.43Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C9 | C15 | sing | 1.51Å | 1.54Å | |
| C9 | O14 | sing | 1.43Å | 1.43Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | N2 | sing | 1.35Å | 1.40Å | |
| C11 | O6 | doub | 1.21Å | 1.24Å | |
| C15 | N3 | sing | 1.35Å | 1.40Å | |
| C15 | O4 | doub | 1.21Å | 1.23Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C12 | N2 | sing | 1.47Å | 1.47Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | O7 | sing | 1.34Å | 1.35Å | |
| C13 | O8 | doub | 1.21Å | 1.23Å | |
| C14 | N3 | sing | 1.46Å | 1.45Å | |
| C14 | C16 | sing | 1.53Å | 1.54Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| N3 | HA | sing | 0.97Å | 1.00Å | |
| O7 | H7 | sing | 0.97Å | 0.95Å | |
| O14 | H14 | sing | 0.97Å | 0.95Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.0° | 120.0° |
| C2 | C1 | H1 | 120.0° | 120.0° |
| C1 | C2 | C3 | 120.0° | 120.0° |
| C1 | C2 | H2 | 120.0° | 120.0° |
| C6 | C1 | H1 | 120.0° | 120.0° |
| C1 | C6 | C5 | 120.3° | 120.0° |
| C1 | C6 | H6 | 119.9° | 120.0° |
| C3 | C2 | H2 | 120.0° | 120.0° |
| C2 | C3 | C4 | 120.8° | 120.0° |
| C2 | C3 | H3 | 119.6° | 120.0° |
| N2 | N20 | H201 | 109.4° | 106.7° |
| N2 | N20 | H202 | 109.5° | 106.7° |
| N20 | N2 | C11 | 122.3° | 120.0° |
| N20 | N2 | C12 | 114.8° | 120.0° |
| H201 | N20 | H202 | 109.5° | 106.7° |
| C4 | C3 | H3 | 119.6° | 120.0° |
| C3 | C4 | C5 | 118.9° | 120.0° |
| C3 | C4 | C16 | 120.2° | 120.0° |
| C5 | C4 | C16 | 120.9° | 120.0° |
| C4 | C5 | C6 | 120.1° | 120.0° |
| C4 | C5 | H5 | 119.9° | 120.0° |
| C4 | C16 | C14 | 112.5° | 109.5° |
| C4 | C16 | H161 | 107.8° | 109.4° |
| C4 | C16 | H162 | 108.5° | 109.5° |
| C6 | C5 | H5 | 120.0° | 120.0° |
| C5 | C6 | H6 | 119.8° | 120.0° |
| C10 | C9 | C15 | 113.1° | 109.5° |
| C10 | C9 | O14 | 107.8° | 109.5° |
| C10 | C9 | H9 | 108.0° | 109.5° |
| C9 | C10 | C11 | 113.4° | 109.5° |
| C9 | C10 | H101 | 107.3° | 109.5° |
| C9 | C10 | H102 | 108.2° | 109.4° |
| C15 | C9 | O14 | 109.0° | 109.5° |
| C15 | C9 | H9 | 106.8° | 109.5° |
| C9 | C15 | N3 | 111.7° | 120.0° |
| C9 | C15 | O4 | 124.3° | 120.0° |
| O14 | C9 | H9 | 112.2° | 109.4° |
| C9 | O14 | H14 | 109.5° | 106.8° |
| C11 | C10 | H101 | 107.3° | 109.4° |
| C11 | C10 | H102 | 108.2° | 109.5° |
| C10 | C11 | N2 | 117.0° | 120.0° |
| C10 | C11 | O6 | 121.8° | 120.0° |
| H101 | C10 | H102 | 112.6° | 109.4° |
| N2 | C11 | O6 | 121.2° | 120.0° |
| C11 | N2 | C12 | 122.9° | 120.0° |
| N3 | C15 | O4 | 124.0° | 120.0° |
| C15 | N3 | C14 | 123.7° | 120.0° |
| C15 | N3 | HA | 118.2° | 120.0° |
| C13 | C12 | N2 | 111.0° | 109.5° |
| C13 | C12 | H121 | 108.6° | 109.5° |
| C13 | C12 | H122 | 109.0° | 109.5° |
| C12 | C13 | O7 | 112.5° | 120.0° |
| C12 | C13 | O8 | 127.2° | 119.9° |
| N2 | C12 | H121 | 108.6° | 109.4° |
| N2 | C12 | H122 | 108.9° | 109.5° |
| H121 | C12 | H122 | 110.7° | 109.4° |
| O7 | C13 | O8 | 120.3° | 120.0° |
| C13 | O7 | H7 | 109.5° | 120.0° |
| N3 | C14 | C16 | 112.2° | 109.5° |
| N3 | C14 | H141 | 108.0° | 109.5° |
| N3 | C14 | H142 | 108.6° | 109.5° |
| C14 | N3 | HA | 118.2° | 120.0° |
| C16 | C14 | H141 | 108.0° | 109.4° |
| C16 | C14 | H142 | 108.6° | 109.5° |
| C14 | C16 | H161 | 107.8° | 109.5° |
| C14 | C16 | H162 | 108.4° | 109.5° |
| H141 | C14 | H142 | 111.6° | 109.5° |
| H161 | C16 | H162 | 111.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.0° | 0.1° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.3° |
| C2 | C1 | C6 | H6 | 180.0° | 179.9° |
| C6 | C1 | C2 | C3 | 0.1° | 0.1° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.5° |
| C1 | C6 | C5 | H6 | 180.0° | 179.8° |
| C1 | C6 | C5 | H5 | 179.9° | 180.0° |
| H1 | C1 | C2 | C3 | 179.9° | 180.0° |
| H1 | C1 | C2 | H2 | 0.1° | 0.1° |
| H1 | C1 | C6 | C5 | 179.9° | 179.8° |
| H1 | C1 | C6 | H6 | 0.0° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.3° |
| C2 | C3 | C4 | C16 | 179.8° | 180.0° |
| H2 | C2 | C3 | C4 | 180.0° | 180.0° |
| H2 | C2 | C3 | H3 | 0.0° | 0.0° |
| N2 | N20 | H201 | H202 | 120.0° | 113.8° |
| N20 | N2 | C11 | C10 | 0.6° | 0.0° |
| N20 | N2 | C11 | C12 | 179.7° | 179.9° |
| N20 | N2 | C11 | O6 | 179.6° | 179.9° |
| N20 | N2 | C12 | C13 | 79.7° | 89.9° |
| N20 | N2 | C12 | H121 | 39.6° | 30.1° |
| N20 | N2 | C12 | H122 | 160.2° | 150.0° |
| H201 | N20 | N2 | C11 | 10.5° | 0.0° |
| H201 | N20 | N2 | C12 | 169.2° | 179.9° |
| H202 | N20 | N2 | C11 | 109.5° | 113.8° |
| H202 | N20 | N2 | C12 | 70.8° | 66.2° |
| C3 | C4 | C5 | C16 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.2° | 0.6° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| C3 | C4 | C16 | C14 | 99.6° | 90.0° |
| C3 | C4 | C16 | H161 | 141.8° | 30.0° |
| C3 | C4 | C16 | H162 | 20.4° | 150.0° |
| H3 | C3 | C4 | C5 | 179.8° | 179.7° |
| H3 | C3 | C4 | C16 | 0.2° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.5° |
| C4 | C5 | C6 | H6 | 179.9° | 179.7° |
| C5 | C4 | C16 | C14 | 80.4° | 90.3° |
| C5 | C4 | C16 | H161 | 38.3° | 149.7° |
| C5 | C4 | C16 | H162 | 159.6° | 29.7° |
| C16 | C4 | C5 | C6 | 179.7° | 179.8° |
| C16 | C4 | C5 | H5 | 0.3° | 0.3° |
| C4 | C16 | C14 | N3 | 179.4° | 180.0° |
| C4 | C16 | C14 | H161 | 118.7° | 120.0° |
| C4 | C16 | C14 | H162 | 120.0° | 120.0° |
| C4 | C16 | C14 | H141 | 61.8° | 60.0° |
| C4 | C16 | C14 | H142 | 59.4° | 60.0° |
| C4 | C16 | H161 | H162 | 119.2° | 120.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.2° |
| C10 | C9 | C15 | O14 | 119.9° | 120.1° |
| C10 | C9 | C15 | H9 | 118.6° | 120.0° |
| C10 | C9 | O14 | H9 | 118.8° | 120.0° |
| C9 | C10 | C11 | H101 | 118.3° | 120.0° |
| C9 | C10 | C11 | H102 | 120.0° | 120.0° |
| C9 | C10 | H101 | H102 | 118.9° | 119.9° |
| C9 | C10 | C11 | N2 | 178.7° | 180.0° |
| C9 | C10 | C11 | O6 | 2.3° | 0.1° |
| C10 | C9 | C15 | N3 | 132.2° | 65.0° |
| C10 | C9 | C15 | O4 | 47.8° | 115.0° |
| C10 | C9 | O14 | H14 | 132.4° | 60.0° |
| C15 | C9 | O14 | H9 | 118.1° | 119.9° |
| C15 | C9 | C10 | C11 | 156.1° | 175.0° |
| C15 | C9 | C10 | H101 | 37.8° | 55.0° |
| C15 | C9 | C10 | H102 | 83.9° | 65.0° |
| C9 | C15 | N3 | O4 | 180.0° | 180.0° |
| C9 | C15 | N3 | C14 | 179.9° | 180.0° |
| C9 | C15 | N3 | HA | 0.1° | 0.1° |
| C15 | C9 | O14 | H14 | 104.4° | 60.0° |
| O14 | C9 | C10 | C11 | 83.3° | 65.0° |
| O14 | C9 | C10 | H101 | 158.4° | 175.0° |
| O14 | C9 | C10 | H102 | 36.7° | 55.1° |
| O14 | C9 | C15 | N3 | 107.9° | 175.0° |
| O14 | C9 | C15 | O4 | 72.1° | 5.1° |
| H9 | C9 | C10 | C11 | 38.1° | 55.0° |
| H9 | C9 | C10 | H101 | 80.1° | 65.0° |
| H9 | C9 | C10 | H102 | 158.1° | 175.0° |
| H9 | C9 | C15 | N3 | 13.5° | 55.1° |
| H9 | C9 | C15 | O4 | 166.5° | 125.0° |
| H9 | C9 | O14 | H14 | 13.6° | 180.0° |
| C11 | C10 | H101 | H102 | 118.9° | 120.0° |
| C10 | C11 | N2 | O6 | 179.0° | 179.9° |
| C10 | C11 | N2 | C12 | 179.1° | 179.9° |
| H101 | C10 | C11 | N2 | 63.0° | 60.0° |
| H101 | C10 | C11 | O6 | 116.0° | 120.1° |
| H102 | C10 | C11 | N2 | 58.7° | 60.0° |
| H102 | C10 | C11 | O6 | 122.2° | 120.0° |
| C11 | N2 | C12 | C13 | 100.6° | 90.0° |
| C11 | N2 | C12 | H121 | 140.1° | 150.0° |
| C11 | N2 | C12 | H122 | 19.5° | 30.1° |
| O6 | C11 | N2 | C12 | 0.0° | 0.0° |
| C15 | N3 | C14 | HA | 180.0° | 179.9° |
| C15 | N3 | C14 | C16 | 146.9° | 180.0° |
| C15 | N3 | C14 | H141 | 28.0° | 60.0° |
| C15 | N3 | C14 | H142 | 93.1° | 60.0° |
| O4 | C15 | N3 | C14 | 0.1° | 0.0° |
| O4 | C15 | N3 | HA | 179.9° | 180.0° |
| C13 | C12 | N2 | H121 | 119.4° | 120.0° |
| C13 | C12 | N2 | H122 | 120.0° | 120.1° |
| C13 | C12 | H121 | H122 | 119.6° | 120.0° |
| C12 | C13 | O7 | O8 | 180.0° | 180.0° |
| C12 | C13 | O7 | H7 | 180.0° | 180.0° |
| N2 | C12 | H121 | H122 | 119.5° | 119.9° |
| N2 | C12 | C13 | O7 | 161.8° | 180.0° |
| N2 | C12 | C13 | O8 | 18.3° | 0.1° |
| H121 | C12 | C13 | O7 | 42.4° | 60.0° |
| H121 | C12 | C13 | O8 | 137.6° | 120.0° |
| H122 | C12 | C13 | O7 | 78.3° | 60.0° |
| H122 | C12 | C13 | O8 | 101.7° | 120.0° |
| O8 | C13 | O7 | H7 | 0.0° | 0.0° |
| N3 | C14 | C16 | H141 | 118.8° | 120.0° |
| N3 | C14 | C16 | H142 | 120.0° | 120.0° |
| N3 | C14 | H141 | H142 | 119.3° | 120.0° |
| N3 | C14 | C16 | H161 | 62.0° | 60.0° |
| N3 | C14 | C16 | H162 | 59.4° | 60.0° |
| C16 | C14 | H141 | H142 | 119.2° | 119.9° |
| C16 | C14 | N3 | HA | 33.1° | 0.0° |
| C14 | C16 | H161 | H162 | 119.1° | 120.0° |
| H141 | C14 | N3 | HA | 152.0° | 120.0° |
| H141 | C14 | C16 | H161 | 56.9° | 180.0° |
| H141 | C14 | C16 | H162 | 178.2° | 60.1° |
| H142 | C14 | N3 | HA | 86.8° | 120.0° |
| H142 | C14 | C16 | H161 | 178.0° | 60.0° |
| H142 | C14 | C16 | H162 | 60.6° | 180.0° |
