YMC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | O2 | sing | 1.41Å | 1.43Å | Aromatic |
| N2 | C19 | doub | 1.30Å | 1.32Å | Aromatic |
| O3 | C19 | sing | 1.36Å | 1.37Å | |
| O2 | C17 | sing | 1.35Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.47Å | 1.41Å | Aromatic |
| C17 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C1 | sing | 1.40Å | 1.41Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| N1 | C1 | sing | 1.39Å | 1.40Å | |
| N1 | C2 | sing | 1.40Å | 1.39Å | |
| C1 | C14 | doub | 1.39Å | 1.42Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.42Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | C8 | sing | 1.48Å | 1.47Å | |
| C13 | C8 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| O1 | C12 | sing | 1.36Å | 1.36Å | |
| C8 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| O1 | H10 | sing | 0.97Å | 0.95Å | |
| O3 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | N2 | C19 | 105.5° | 109.6° |
| N2 | O2 | C17 | 110.8° | 109.4° |
| N2 | C19 | O3 | 119.5° | 126.4° |
| N2 | C19 | C18 | 110.7° | 107.3° |
| O3 | C19 | C18 | 129.9° | 126.3° |
| C19 | O3 | H14 | 109.5° | 114.0° |
| O2 | C17 | C18 | 104.4° | 107.2° |
| O2 | C17 | C16 | 132.9° | 133.2° |
| C19 | C18 | C17 | 108.6° | 106.5° |
| C19 | C18 | C1 | 130.8° | 133.7° |
| C18 | C17 | C16 | 122.7° | 119.6° |
| C17 | C18 | C1 | 120.7° | 119.9° |
| C17 | C16 | C15 | 117.5° | 120.1° |
| C17 | C16 | H13 | 121.3° | 120.0° |
| C18 | C1 | N1 | 116.4° | 120.2° |
| C18 | C1 | C14 | 117.6° | 119.5° |
| C16 | C15 | C14 | 120.4° | 120.7° |
| C16 | C15 | H12 | 119.8° | 119.7° |
| C15 | C16 | H13 | 121.3° | 119.9° |
| C1 | N1 | C2 | 133.3° | 120.0° |
| N1 | C1 | C14 | 125.9° | 120.2° |
| C1 | N1 | H1 | 113.4° | 120.0° |
| N1 | C2 | C3 | 119.3° | 120.0° |
| N1 | C2 | C7 | 120.9° | 120.0° |
| C2 | N1 | H1 | 113.4° | 120.0° |
| C1 | C14 | C15 | 121.2° | 120.2° |
| C1 | C14 | H11 | 119.4° | 119.9° |
| C3 | C2 | C7 | 119.8° | 120.0° |
| C2 | C3 | C4 | 120.3° | 120.1° |
| C2 | C3 | H2 | 119.8° | 119.9° |
| C2 | C7 | C6 | 119.7° | 120.1° |
| C2 | C7 | H5 | 120.1° | 120.0° |
| C3 | C4 | C5 | 120.3° | 119.9° |
| C4 | C3 | H2 | 119.9° | 120.0° |
| C3 | C4 | H3 | 119.8° | 120.0° |
| C15 | C14 | H11 | 119.4° | 119.9° |
| C14 | C15 | H12 | 119.8° | 119.6° |
| C7 | C6 | C5 | 120.9° | 119.9° |
| C7 | C6 | H4 | 119.6° | 120.0° |
| C6 | C7 | H5 | 120.2° | 120.0° |
| C4 | C5 | C6 | 119.0° | 119.9° |
| C4 | C5 | C8 | 120.6° | 120.1° |
| C5 | C4 | H3 | 119.9° | 120.0° |
| C6 | C5 | C8 | 120.4° | 120.0° |
| C5 | C6 | H4 | 119.6° | 120.1° |
| C5 | C8 | C13 | 120.3° | 120.1° |
| C5 | C8 | C9 | 120.8° | 120.1° |
| C8 | C13 | C12 | 120.5° | 119.8° |
| C13 | C8 | C9 | 119.0° | 119.8° |
| C8 | C13 | H9 | 119.7° | 120.1° |
| C13 | C12 | O1 | 119.4° | 120.0° |
| C13 | C12 | C11 | 120.1° | 120.0° |
| C12 | C13 | H9 | 119.7° | 120.1° |
| O1 | C12 | C11 | 120.5° | 120.0° |
| C12 | O1 | H10 | 109.5° | 114.0° |
| C8 | C9 | C10 | 120.8° | 120.0° |
| C8 | C9 | H6 | 119.6° | 120.0° |
| C12 | C11 | C10 | 119.8° | 120.2° |
| C12 | C11 | H8 | 120.0° | 119.9° |
| C9 | C10 | C11 | 119.7° | 120.1° |
| C9 | C10 | H7 | 120.1° | 119.9° |
| C10 | C9 | H6 | 119.6° | 120.0° |
| C11 | C10 | H7 | 120.1° | 120.0° |
| C10 | C11 | H8 | 120.1° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | N2 | C19 | O3 | 179.6° | 180.0° |
| O2 | N2 | C19 | C18 | 0.6° | 0.1° |
| N2 | O2 | C17 | C18 | 0.0° | 0.1° |
| N2 | O2 | C17 | C16 | 179.6° | 180.0° |
| N2 | C19 | O3 | C18 | 179.7° | 179.9° |
| C19 | N2 | O2 | C17 | 0.4° | 0.1° |
| N2 | C19 | C18 | C17 | 0.7° | 0.1° |
| N2 | C19 | C18 | C1 | 179.7° | 180.0° |
| N2 | C19 | O3 | H14 | 0.0° | 90.0° |
| O3 | C19 | C18 | C17 | 179.6° | 180.0° |
| O3 | C19 | C18 | C1 | 0.0° | 0.0° |
| O2 | C17 | C18 | C19 | 0.3° | 0.0° |
| O2 | C17 | C18 | C16 | 179.7° | 180.0° |
| O2 | C17 | C18 | C1 | 179.9° | 180.0° |
| O2 | C17 | C16 | C15 | 179.9° | 180.0° |
| O2 | C17 | C16 | H13 | 0.1° | 0.1° |
| C19 | C18 | C17 | C1 | 179.7° | 180.0° |
| C19 | C18 | C17 | C16 | 179.9° | 180.0° |
| C19 | C18 | C1 | N1 | 0.5° | 0.2° |
| C19 | C18 | C1 | C14 | 179.8° | 179.9° |
| C18 | C19 | O3 | H14 | 179.6° | 90.0° |
| C18 | C17 | C16 | C15 | 0.3° | 0.0° |
| C17 | C18 | C1 | N1 | 179.8° | 179.8° |
| C17 | C18 | C1 | C14 | 0.1° | 0.0° |
| C18 | C17 | C16 | H13 | 179.7° | 180.0° |
| C16 | C17 | C18 | C1 | 0.2° | 0.0° |
| C17 | C16 | C15 | H13 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.3° | 0.0° |
| C17 | C16 | C15 | H12 | 179.7° | 180.0° |
| C18 | C1 | N1 | C14 | 179.7° | 179.7° |
| C18 | C1 | N1 | C2 | 175.4° | 172.1° |
| C18 | C1 | C14 | C15 | 0.2° | 0.0° |
| C18 | C1 | C14 | H11 | 179.8° | 180.0° |
| C18 | C1 | N1 | H1 | 4.5° | 7.8° |
| C16 | C15 | C14 | C1 | 0.3° | 0.0° |
| C16 | C15 | C14 | H12 | 180.0° | 180.0° |
| C16 | C15 | C14 | H11 | 179.7° | 180.0° |
| C1 | N1 | C2 | H1 | 180.0° | 180.0° |
| C1 | N1 | C2 | C3 | 153.9° | 137.9° |
| C1 | N1 | C2 | C7 | 27.8° | 42.4° |
| N1 | C1 | C14 | C15 | 179.8° | 179.8° |
| N1 | C1 | C14 | H11 | 0.1° | 0.3° |
| C2 | N1 | C1 | C14 | 4.9° | 7.6° |
| N1 | C2 | C3 | C7 | 178.4° | 179.7° |
| N1 | C2 | C3 | C4 | 179.1° | 179.7° |
| N1 | C2 | C7 | C6 | 179.2° | 179.7° |
| N1 | C2 | C3 | H2 | 0.9° | 0.3° |
| N1 | C2 | C7 | H5 | 0.8° | 0.3° |
| C1 | C14 | C15 | H11 | 180.0° | 180.0° |
| C1 | C14 | C15 | H12 | 179.8° | 180.0° |
| C14 | C1 | N1 | H1 | 175.1° | 172.4° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C3 | C2 | C7 | C6 | 0.8° | 0.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C2 | C3 | C4 | H3 | 179.8° | 180.0° |
| C3 | C2 | C7 | H5 | 179.2° | 180.0° |
| C3 | C2 | N1 | H1 | 26.2° | 42.2° |
| C7 | C2 | C3 | C4 | 0.7° | 0.0° |
| C2 | C7 | C6 | H5 | 180.0° | 180.0° |
| C2 | C7 | C6 | C5 | 0.4° | 0.0° |
| C7 | C2 | C3 | H2 | 179.3° | 180.0° |
| C2 | C7 | C6 | H4 | 179.6° | 180.0° |
| C7 | C2 | N1 | H1 | 152.2° | 137.6° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C3 | C4 | C5 | C8 | 179.7° | 180.0° |
| C14 | C15 | C16 | H13 | 179.7° | 180.0° |
| C7 | C6 | C5 | C4 | 0.1° | 0.0° |
| C7 | C6 | C5 | H4 | 180.0° | 179.9° |
| C7 | C6 | C5 | C8 | 179.7° | 180.0° |
| C4 | C5 | C6 | C8 | 179.9° | 180.0° |
| C4 | C5 | C8 | C13 | 47.0° | 180.0° |
| C4 | C5 | C8 | C9 | 132.9° | 0.2° |
| C5 | C4 | C3 | H2 | 179.8° | 180.0° |
| C4 | C5 | C6 | H4 | 179.9° | 180.0° |
| C6 | C5 | C8 | C13 | 133.2° | 0.0° |
| C6 | C5 | C8 | C9 | 47.0° | 179.8° |
| C6 | C5 | C4 | H3 | 179.8° | 180.0° |
| C5 | C6 | C7 | H5 | 179.6° | 180.0° |
| C5 | C8 | C13 | C9 | 179.9° | 179.8° |
| C5 | C8 | C13 | C12 | 179.9° | 180.0° |
| C5 | C8 | C9 | C10 | 179.9° | 179.7° |
| C5 | C8 | C13 | H9 | 0.1° | 0.3° |
| C8 | C5 | C4 | H3 | 0.4° | 0.0° |
| C8 | C5 | C6 | H4 | 0.3° | 0.0° |
| C5 | C8 | C9 | H6 | 0.1° | 0.3° |
| C8 | C13 | C12 | H9 | 180.0° | 179.7° |
| C8 | C13 | C12 | O1 | 179.9° | 180.0° |
| C8 | C13 | C12 | C11 | 0.0° | 0.0° |
| C13 | C8 | C9 | C10 | 0.1° | 0.5° |
| C13 | C8 | C9 | H6 | 179.9° | 180.0° |
| C13 | C12 | O1 | C11 | 179.9° | 180.0° |
| C12 | C13 | C8 | C9 | 0.0° | 0.2° |
| C13 | C12 | C11 | C10 | 0.1° | 0.0° |
| C13 | C12 | C11 | H8 | 180.0° | 180.0° |
| C13 | C12 | O1 | H10 | 180.0° | 90.1° |
| O1 | C12 | C11 | C10 | 179.9° | 180.0° |
| O1 | C12 | C11 | H8 | 0.1° | 0.0° |
| O1 | C12 | C13 | H9 | 0.1° | 0.3° |
| C8 | C9 | C10 | H6 | 180.0° | 179.5° |
| C8 | C9 | C10 | C11 | 0.1° | 0.5° |
| C8 | C9 | C10 | H7 | 179.9° | 179.7° |
| C9 | C8 | C13 | H9 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 0.0° | 0.2° |
| C12 | C11 | C10 | H8 | 180.0° | 180.0° |
| C12 | C11 | C10 | H7 | 180.0° | 180.0° |
| C11 | C12 | C13 | H9 | 180.0° | 179.7° |
| C11 | C12 | O1 | H10 | 0.1° | 90.0° |
| C9 | C10 | C11 | H7 | 180.0° | 179.8° |
| C9 | C10 | C11 | H8 | 180.0° | 179.8° |
| C11 | C10 | C9 | H6 | 179.9° | 180.0° |
| H7 | C10 | C11 | H8 | 0.0° | 0.0° |
| H7 | C10 | C9 | H6 | 0.0° | 0.3° |
| H11 | C14 | C15 | H12 | 0.3° | 0.0° |
| H12 | C15 | C16 | H13 | 0.3° | 0.0° |
| H2 | C3 | C4 | H3 | 0.2° | 0.0° |
| H4 | C6 | C7 | H5 | 0.4° | 0.0° |
