MMG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| C8 | C6 | sing | 1.37Å | 1.38Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | C7 | doub | 1.37Å | 1.38Å | Aromatic |
| C7 | C14 | sing | 1.40Å | 1.38Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | C8 | doub | 1.40Å | 1.37Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C17 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | C16 | sing | 1.48Å | 1.45Å | Aromatic |
| C9 | C15 | sing | 1.40Å | 1.38Å | Aromatic |
| C20 | C15 | sing | 1.47Å | 1.47Å | |
| C17 | C18 | sing | 1.47Å | 1.43Å | Aromatic |
| C17 | C19 | doub | 1.41Å | 1.38Å | Aromatic |
| O23 | C20 | doub | 1.22Å | 1.36Å | |
| C20 | O24 | sing | 1.35Å | 1.22Å | |
| C1 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | C11 | doub | 1.36Å | 1.38Å | Aromatic |
| C11 | N21 | sing | 1.36Å | 1.37Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
| C12 | N22 | doub | 1.31Å | 1.34Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | C18 | sing | 1.48Å | 1.45Å | Aromatic |
| N22 | C19 | sing | 1.33Å | 1.33Å | Aromatic |
| C19 | N21 | sing | 1.38Å | 1.36Å | Aromatic |
| O24 | HO24 | sing | 0.97Å | 0.95Å | |
| N21 | HN21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C4 | C13 | 121.4° | 119.9° |
| C2 | C4 | H4 | 119.3° | 120.1° |
| C4 | C2 | C1 | 119.8° | 120.1° |
| C4 | C2 | H2 | 120.1° | 119.9° |
| C13 | C4 | H4 | 119.3° | 120.0° |
| C4 | C13 | C5 | 117.9° | 119.7° |
| C4 | C13 | C16 | 121.7° | 120.2° |
| C3 | C5 | C13 | 121.2° | 119.9° |
| C3 | C5 | H5 | 119.4° | 120.1° |
| C5 | C3 | C1 | 119.9° | 120.1° |
| C5 | C3 | H3 | 120.1° | 119.9° |
| C13 | C5 | H5 | 119.4° | 120.0° |
| C5 | C13 | C16 | 120.4° | 120.1° |
| C14 | C6 | C8 | 121.0° | 120.1° |
| C14 | C6 | H6 | 119.5° | 119.9° |
| C6 | C14 | C7 | 119.1° | 120.0° |
| C6 | C14 | C18 | 119.2° | 120.0° |
| C8 | C6 | H6 | 119.5° | 120.0° |
| C6 | C8 | C15 | 119.0° | 119.9° |
| C6 | C8 | H8 | 120.5° | 120.0° |
| C9 | C7 | C14 | 120.6° | 120.1° |
| C9 | C7 | H7 | 119.7° | 120.0° |
| C7 | C9 | C15 | 119.2° | 120.0° |
| C7 | C9 | H9 | 120.4° | 120.0° |
| C14 | C7 | H7 | 119.7° | 120.0° |
| C7 | C14 | C18 | 121.7° | 120.0° |
| C15 | C8 | H8 | 120.5° | 120.0° |
| C8 | C15 | C9 | 121.1° | 120.0° |
| C8 | C15 | C20 | 118.4° | 120.0° |
| C16 | C10 | C17 | 117.3° | 118.0° |
| C16 | C10 | H10 | 121.4° | 121.0° |
| C10 | C16 | C13 | 120.1° | 120.4° |
| C10 | C16 | C12 | 118.9° | 119.1° |
| C17 | C10 | H10 | 121.4° | 121.0° |
| C10 | C17 | C18 | 135.5° | 134.2° |
| C10 | C17 | C19 | 117.4° | 119.7° |
| C13 | C16 | C12 | 121.1° | 120.4° |
| C9 | C15 | C20 | 120.5° | 120.0° |
| C15 | C9 | H9 | 120.4° | 120.0° |
| C15 | C20 | O23 | 108.3° | 120.0° |
| C15 | C20 | O24 | 124.4° | 120.0° |
| C18 | C17 | C19 | 107.1° | 106.2° |
| C17 | C18 | C11 | 107.1° | 106.5° |
| C17 | C18 | C14 | 132.0° | 126.7° |
| C17 | C19 | N22 | 128.4° | 120.0° |
| C17 | C19 | N21 | 107.8° | 107.2° |
| O23 | C20 | O24 | 127.3° | 120.0° |
| C20 | O24 | HO24 | 109.5° | 117.0° |
| C3 | C1 | C2 | 119.7° | 120.3° |
| C3 | C1 | H1 | 120.1° | 119.9° |
| C1 | C3 | H3 | 120.0° | 120.0° |
| C2 | C1 | H1 | 120.2° | 119.8° |
| C1 | C2 | H2 | 120.1° | 120.0° |
| C18 | C11 | N21 | 107.8° | 109.7° |
| C18 | C11 | H11 | 126.1° | 125.1° |
| C11 | C18 | C14 | 120.9° | 126.8° |
| N21 | C11 | H11 | 126.1° | 125.2° |
| C11 | N21 | C19 | 110.2° | 110.4° |
| C11 | N21 | HN21 | 124.9° | 124.7° |
| C16 | C12 | N22 | 126.8° | 121.4° |
| C16 | C12 | H12 | 116.6° | 119.3° |
| N22 | C12 | H12 | 116.6° | 119.3° |
| C12 | N22 | C19 | 111.3° | 121.8° |
| N22 | C19 | N21 | 123.8° | 132.8° |
| C19 | N21 | HN21 | 124.9° | 124.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C4 | C13 | H4 | 180.0° | 179.8° |
| C2 | C4 | C13 | C5 | 0.0° | 0.3° |
| C2 | C4 | C13 | C16 | 179.6° | 179.8° |
| C4 | C2 | C1 | C3 | 0.0° | 0.7° |
| C4 | C2 | C1 | H2 | 180.0° | 179.9° |
| C4 | C2 | C1 | H1 | 180.0° | 179.8° |
| C4 | C13 | C5 | C3 | 0.2° | 0.1° |
| C4 | C13 | C5 | C16 | 179.5° | 179.9° |
| C4 | C13 | C5 | H5 | 179.9° | 180.0° |
| C4 | C13 | C16 | C10 | 158.5° | 180.0° |
| C13 | C4 | C2 | C1 | 0.1° | 0.1° |
| C13 | C4 | C2 | H2 | 179.9° | 180.0° |
| C4 | C13 | C16 | C12 | 22.9° | 0.1° |
| H4 | C4 | C13 | C5 | 180.0° | 179.9° |
| H4 | C4 | C13 | C16 | 0.5° | 0.0° |
| H4 | C4 | C2 | C1 | 179.9° | 179.7° |
| H4 | C4 | C2 | H2 | 0.1° | 0.2° |
| C3 | C5 | C13 | H5 | 180.0° | 179.9° |
| C3 | C5 | C13 | C16 | 179.7° | 180.0° |
| C5 | C3 | C1 | H3 | 180.0° | 179.1° |
| C5 | C3 | C1 | C2 | 0.2° | 0.9° |
| C5 | C3 | C1 | H1 | 179.8° | 180.0° |
| C5 | C13 | C16 | C10 | 22.0° | 0.1° |
| C13 | C5 | C3 | C1 | 0.2° | 0.5° |
| C13 | C5 | C3 | H3 | 179.7° | 179.7° |
| C5 | C13 | C16 | C12 | 156.6° | 180.0° |
| H5 | C5 | C13 | C16 | 0.3° | 0.1° |
| H5 | C5 | C3 | C1 | 179.8° | 179.4° |
| H5 | C5 | C3 | H3 | 0.2° | 0.2° |
| C14 | C6 | C8 | H6 | 180.0° | 179.7° |
| C6 | C14 | C7 | C9 | 0.0° | 0.5° |
| C6 | C14 | C7 | C18 | 179.4° | 179.5° |
| C6 | C14 | C7 | H7 | 180.0° | 180.0° |
| C14 | C6 | C8 | C15 | 0.1° | 0.3° |
| C14 | C6 | C8 | H8 | 179.9° | 179.8° |
| C6 | C14 | C18 | C17 | 174.9° | 50.5° |
| C6 | C14 | C18 | C11 | 4.7° | 129.5° |
| C8 | C6 | C14 | C7 | 0.1° | 0.5° |
| C6 | C8 | C15 | H8 | 180.0° | 179.9° |
| C6 | C8 | C15 | C9 | 0.0° | 0.0° |
| C6 | C8 | C15 | C20 | 179.8° | 180.0° |
| C8 | C6 | C14 | C18 | 179.3° | 180.0° |
| H6 | C6 | C14 | C7 | 179.9° | 179.8° |
| H6 | C6 | C8 | C15 | 179.9° | 180.0° |
| H6 | C6 | C8 | H8 | 0.1° | 0.1° |
| H6 | C6 | C14 | C18 | 0.7° | 0.3° |
| C9 | C7 | C14 | H7 | 180.0° | 179.5° |
| C7 | C9 | C15 | C8 | 0.1° | 0.0° |
| C7 | C9 | C15 | H9 | 180.0° | 179.8° |
| C7 | C9 | C15 | C20 | 179.9° | 180.0° |
| C9 | C7 | C14 | C18 | 179.4° | 180.0° |
| C14 | C7 | C9 | C15 | 0.1° | 0.3° |
| C7 | C14 | C18 | C17 | 5.7° | 130.0° |
| C14 | C7 | C9 | H9 | 179.9° | 180.0° |
| C7 | C14 | C18 | C11 | 174.7° | 50.0° |
| H7 | C7 | C9 | C15 | 179.9° | 179.8° |
| H7 | C7 | C9 | H9 | 0.1° | 0.5° |
| H7 | C7 | C14 | C18 | 0.6° | 0.5° |
| C8 | C15 | C9 | C20 | 179.7° | 179.9° |
| C8 | C15 | C20 | O23 | 161.9° | 0.0° |
| C8 | C15 | C20 | O24 | 17.6° | 180.0° |
| C8 | C15 | C9 | H9 | 179.9° | 179.8° |
| H8 | C8 | C15 | C9 | 180.0° | 180.0° |
| H8 | C8 | C15 | C20 | 0.2° | 0.1° |
| C16 | C10 | C17 | H10 | 180.0° | 179.8° |
| C10 | C16 | C13 | C12 | 178.6° | 179.9° |
| C16 | C10 | C17 | C18 | 180.0° | 179.8° |
| C16 | C10 | C17 | C19 | 0.3° | 0.3° |
| C10 | C16 | C12 | N22 | 0.2° | 0.5° |
| C10 | C16 | C12 | H12 | 179.8° | 179.8° |
| C17 | C10 | C16 | C13 | 178.7° | 179.9° |
| C10 | C17 | C18 | C19 | 179.7° | 180.0° |
| C10 | C17 | C18 | C11 | 179.5° | 180.0° |
| C17 | C10 | C16 | C12 | 0.1° | 0.0° |
| C10 | C17 | C18 | C14 | 0.8° | 0.0° |
| C10 | C17 | C19 | N22 | 0.4° | 0.0° |
| C10 | C17 | C19 | N21 | 179.6° | 180.0° |
| H10 | C10 | C16 | C13 | 1.3° | 0.3° |
| H10 | C10 | C17 | C18 | 0.1° | 0.0° |
| H10 | C10 | C17 | C19 | 179.7° | 179.9° |
| H10 | C10 | C16 | C12 | 180.0° | 179.8° |
| C13 | C16 | C12 | N22 | 178.5° | 179.4° |
| C13 | C16 | C12 | H12 | 1.5° | 0.2° |
| C9 | C15 | C20 | O23 | 17.8° | 179.9° |
| C9 | C15 | C20 | O24 | 162.7° | 0.0° |
| C15 | C20 | O23 | O24 | 179.4° | 180.0° |
| C20 | C15 | C9 | H9 | 0.1° | 0.3° |
| C15 | C20 | O24 | HO24 | 179.3° | 180.0° |
| C17 | C18 | C11 | C14 | 179.7° | 180.0° |
| C17 | C18 | C11 | N21 | 0.0° | 0.0° |
| C17 | C18 | C11 | H11 | 180.0° | 180.0° |
| C18 | C17 | C19 | N22 | 179.8° | 180.0° |
| C18 | C17 | C19 | N21 | 0.1° | 0.0° |
| C19 | C17 | C18 | C11 | 0.1° | 0.0° |
| C17 | C19 | N21 | C11 | 0.1° | 0.0° |
| C17 | C19 | N22 | C12 | 0.2° | 0.5° |
| C19 | C17 | C18 | C14 | 179.5° | 180.0° |
| C17 | C19 | N22 | N21 | 180.0° | 180.0° |
| C17 | C19 | N21 | HN21 | 179.9° | 180.0° |
| O23 | C20 | O24 | HO24 | 0.0° | 0.0° |
| C3 | C1 | C2 | H1 | 180.0° | 179.1° |
| C3 | C1 | C2 | H2 | 180.0° | 179.4° |
| C2 | C1 | C3 | H3 | 179.8° | 179.9° |
| H1 | C1 | C2 | H2 | 0.0° | 0.3° |
| H1 | C1 | C3 | H3 | 0.2° | 0.9° |
| C18 | C11 | N21 | H11 | 180.0° | 180.0° |
| C18 | C11 | N21 | C19 | 0.0° | 0.0° |
| C18 | C11 | N21 | HN21 | 180.0° | 180.0° |
| N21 | C11 | C18 | C14 | 179.6° | 180.0° |
| C11 | N21 | C19 | N22 | 179.9° | 180.0° |
| C11 | N21 | C19 | HN21 | 180.0° | 180.0° |
| H11 | C11 | C18 | C14 | 0.4° | 0.0° |
| H11 | C11 | N21 | C19 | 180.0° | 180.0° |
| H11 | C11 | N21 | HN21 | 0.0° | 0.0° |
| C16 | C12 | N22 | H12 | 180.0° | 179.3° |
| C16 | C12 | N22 | C19 | 0.1° | 0.8° |
| C12 | N22 | C19 | N21 | 179.8° | 179.5° |
| H12 | C12 | N22 | C19 | 179.9° | 180.0° |
| N22 | C19 | N21 | HN21 | 0.1° | 0.0° |
