U3M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C2 | doub | 1.31Å | 1.32Å | Aromatic |
| N | C3 | sing | 1.34Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C5 | doub | 1.41Å | 1.41Å | Aromatic |
| C3 | C4 | sing | 1.42Å | 1.41Å | Aromatic |
| C1 | C | doub | 1.37Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.36Å | 1.36Å | Aromatic |
| O1 | C12 | doub | 1.21Å | 1.26Å | |
| C | C4 | sing | 1.41Å | 1.41Å | Aromatic |
| C4 | C8 | doub | 1.40Å | 1.41Å | Aromatic |
| C6 | C7 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.48Å | 1.50Å | |
| C12 | O | sing | 1.35Å | 1.25Å | |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C9 | sing | 1.48Å | 1.48Å | |
| C11 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C16 | sing | 1.48Å | 1.48Å | |
| C16 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.40Å | 1.41Å | Aromatic |
| C17 | C18 | doub | 1.36Å | 1.36Å | Aromatic |
| C20 | N1 | doub | 1.34Å | 1.37Å | Aromatic |
| C20 | C21 | sing | 1.42Å | 1.41Å | Aromatic |
| N1 | C22 | sing | 1.31Å | 1.32Å | Aromatic |
| C18 | C21 | sing | 1.41Å | 1.41Å | Aromatic |
| C21 | C24 | doub | 1.41Å | 1.41Å | Aromatic |
| C22 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.37Å | 1.36Å | Aromatic |
| C | H | sing | 1.08Å | 1.08Å | |
| O | H15 | sing | 0.97Å | 0.95Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.08Å | 1.08Å | |
| C24 | H14 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N | C3 | 117.4° | 121.4° |
| N | C2 | C1 | 124.5° | 121.8° |
| N | C2 | H2 | 117.7° | 119.1° |
| N | C3 | C5 | 119.1° | 120.9° |
| N | C3 | C4 | 121.9° | 119.8° |
| C2 | C1 | C | 118.8° | 120.0° |
| C2 | C1 | H1 | 120.6° | 120.0° |
| C1 | C2 | H2 | 117.8° | 119.2° |
| C5 | C3 | C4 | 118.9° | 119.4° |
| C3 | C5 | C6 | 120.6° | 120.1° |
| C3 | C5 | H3 | 119.7° | 120.0° |
| C3 | C4 | C | 117.8° | 119.0° |
| C3 | C4 | C8 | 118.7° | 119.7° |
| C1 | C | C4 | 119.7° | 118.1° |
| C1 | C | H | 120.2° | 121.0° |
| C | C1 | H1 | 120.6° | 120.0° |
| C5 | C6 | C7 | 121.8° | 121.0° |
| C6 | C5 | H3 | 119.7° | 119.9° |
| C5 | C6 | H4 | 119.1° | 119.5° |
| O1 | C12 | C11 | 116.6° | 120.0° |
| O1 | C12 | O | 125.3° | 120.0° |
| C | C4 | C8 | 123.5° | 121.3° |
| C4 | C | H | 120.2° | 120.9° |
| C4 | C8 | C7 | 121.4° | 119.4° |
| C4 | C8 | H5 | 119.3° | 120.3° |
| C6 | C7 | C8 | 118.5° | 120.4° |
| C6 | C7 | C9 | 119.7° | 119.8° |
| C7 | C6 | H4 | 119.1° | 119.5° |
| C11 | C10 | C9 | 121.2° | 120.0° |
| C10 | C11 | C12 | 119.2° | 120.0° |
| C10 | C11 | C15 | 119.5° | 120.0° |
| C11 | C10 | H6 | 119.4° | 120.0° |
| C10 | C9 | C7 | 117.3° | 120.0° |
| C10 | C9 | C13 | 118.3° | 120.0° |
| C9 | C10 | H6 | 119.4° | 120.0° |
| C11 | C12 | O | 118.1° | 120.0° |
| C12 | C11 | C15 | 120.3° | 120.0° |
| C12 | O | H15 | 109.5° | 117.0° |
| C8 | C7 | C9 | 121.7° | 119.8° |
| C7 | C8 | H5 | 119.3° | 120.3° |
| C7 | C9 | C13 | 123.1° | 120.0° |
| C11 | C15 | C14 | 120.9° | 119.9° |
| C11 | C15 | H8 | 119.6° | 120.0° |
| C9 | C13 | C14 | 121.5° | 120.1° |
| C9 | C13 | H7 | 119.3° | 119.9° |
| C15 | C14 | C13 | 118.4° | 120.1° |
| C15 | C14 | C16 | 119.7° | 120.0° |
| C14 | C15 | H8 | 119.6° | 120.1° |
| C13 | C14 | C16 | 121.4° | 119.9° |
| C14 | C13 | H7 | 119.3° | 120.0° |
| C14 | C16 | C19 | 121.3° | 119.6° |
| C14 | C16 | C17 | 120.2° | 119.7° |
| C19 | C16 | C17 | 118.4° | 120.7° |
| C16 | C19 | C20 | 121.2° | 119.6° |
| C16 | C19 | H11 | 119.4° | 120.3° |
| C16 | C17 | C18 | 121.7° | 120.8° |
| C16 | C17 | H9 | 119.1° | 119.6° |
| C19 | C20 | N1 | 118.6° | 120.9° |
| C19 | C20 | C21 | 119.5° | 119.2° |
| C20 | C19 | H11 | 119.4° | 120.2° |
| C17 | C18 | C21 | 121.1° | 119.9° |
| C18 | C17 | H9 | 119.1° | 119.6° |
| C17 | C18 | H10 | 119.5° | 120.0° |
| N1 | C20 | C21 | 121.9° | 119.8° |
| C20 | N1 | C22 | 117.4° | 121.3° |
| C20 | C21 | C18 | 118.1° | 119.9° |
| C20 | C21 | C24 | 117.7° | 119.0° |
| N1 | C22 | C23 | 124.4° | 121.8° |
| N1 | C22 | H12 | 117.8° | 119.1° |
| C18 | C21 | C24 | 124.2° | 121.1° |
| C21 | C18 | H10 | 119.4° | 120.1° |
| C21 | C24 | C23 | 119.9° | 118.2° |
| C21 | C24 | H14 | 120.1° | 120.9° |
| C22 | C23 | C24 | 118.8° | 119.9° |
| C23 | C22 | H12 | 117.8° | 119.1° |
| C22 | C23 | H13 | 120.6° | 120.1° |
| C24 | C23 | H13 | 120.6° | 120.0° |
| C23 | C24 | H14 | 120.1° | 121.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C2 | C1 | H2 | 180.0° | 180.0° |
| C2 | N | C3 | C5 | 176.4° | 179.9° |
| C2 | N | C3 | C4 | 1.0° | 0.0° |
| N | C2 | C1 | C | 0.3° | 0.0° |
| N | C2 | C1 | H1 | 179.7° | 180.0° |
| C3 | N | C2 | C1 | 1.0° | 0.0° |
| N | C3 | C5 | C4 | 177.5° | 179.9° |
| N | C3 | C5 | C6 | 178.5° | 179.9° |
| N | C3 | C4 | C | 0.3° | 0.0° |
| N | C3 | C4 | C8 | 178.8° | 179.9° |
| C3 | N | C2 | H2 | 179.0° | 180.0° |
| N | C3 | C5 | H3 | 1.5° | 0.1° |
| C2 | C1 | C | H1 | 180.0° | 180.0° |
| C2 | C1 | C | C4 | 0.5° | 0.0° |
| C2 | C1 | C | H | 179.5° | 180.0° |
| C3 | C5 | C6 | H3 | 180.0° | 180.0° |
| C5 | C3 | C4 | C | 177.1° | 180.0° |
| C5 | C3 | C4 | C8 | 1.4° | 0.0° |
| C3 | C5 | C6 | C7 | 1.1° | 0.1° |
| C3 | C5 | C6 | H4 | 178.9° | 180.0° |
| C3 | C4 | C | C1 | 0.5° | 0.0° |
| C4 | C3 | C5 | C6 | 1.0° | 0.0° |
| C3 | C4 | C | C8 | 178.4° | 180.0° |
| C3 | C4 | C8 | C7 | 0.2° | 0.0° |
| C3 | C4 | C | H | 179.5° | 180.0° |
| C4 | C3 | C5 | H3 | 179.0° | 180.0° |
| C3 | C4 | C8 | H5 | 179.7° | 179.9° |
| C1 | C | C4 | H | 180.0° | 180.0° |
| C1 | C | C4 | C8 | 178.0° | 179.9° |
| C | C1 | C2 | H2 | 179.8° | 180.0° |
| C5 | C6 | C7 | H4 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 2.6° | 0.1° |
| C5 | C6 | C7 | C9 | 172.7° | 180.0° |
| O1 | C12 | C11 | C10 | 2.2° | 0.0° |
| O1 | C12 | C11 | O | 177.9° | 180.0° |
| O1 | C12 | C11 | C15 | 166.4° | 180.0° |
| O1 | C12 | O | H15 | 0.0° | 0.0° |
| C | C4 | C8 | C7 | 178.7° | 179.9° |
| C4 | C | C1 | H1 | 179.5° | 180.0° |
| C | C4 | C8 | H5 | 1.3° | 0.1° |
| C4 | C8 | C7 | C6 | 2.2° | 0.1° |
| C4 | C8 | C7 | H5 | 180.0° | 180.0° |
| C4 | C8 | C7 | C9 | 173.0° | 180.0° |
| C8 | C4 | C | H | 2.0° | 0.1° |
| C6 | C7 | C9 | C10 | 31.2° | 180.0° |
| C6 | C7 | C8 | C9 | 175.2° | 179.9° |
| C6 | C7 | C9 | C13 | 135.7° | 0.1° |
| C7 | C6 | C5 | H3 | 179.0° | 180.0° |
| C6 | C7 | C8 | H5 | 177.8° | 179.9° |
| C11 | C10 | C9 | H6 | 180.0° | 179.7° |
| C10 | C11 | C12 | C15 | 168.5° | 180.0° |
| C10 | C11 | C12 | O | 179.9° | 180.0° |
| C11 | C10 | C9 | C7 | 161.5° | 180.0° |
| C11 | C10 | C9 | C13 | 6.0° | 0.0° |
| C10 | C11 | C15 | C14 | 2.9° | 0.0° |
| C10 | C11 | C15 | H8 | 177.1° | 180.0° |
| C9 | C10 | C11 | C12 | 163.0° | 180.0° |
| C10 | C9 | C7 | C8 | 144.0° | 0.1° |
| C10 | C9 | C7 | C13 | 166.9° | 179.9° |
| C9 | C10 | C11 | C15 | 5.7° | 0.0° |
| C10 | C9 | C13 | C14 | 3.7° | 0.0° |
| C10 | C9 | C13 | H7 | 176.2° | 180.0° |
| C12 | C11 | C15 | C14 | 165.6° | 180.0° |
| C11 | C12 | O | H15 | 177.7° | 180.0° |
| C12 | C11 | C10 | H6 | 17.1° | 0.3° |
| C12 | C11 | C15 | H8 | 14.4° | 0.0° |
| O | C12 | C11 | C15 | 11.6° | 0.0° |
| C8 | C7 | C9 | C13 | 49.1° | 180.0° |
| C8 | C7 | C6 | H4 | 177.3° | 179.9° |
| C7 | C9 | C13 | C14 | 163.0° | 180.0° |
| C7 | C9 | C10 | H6 | 18.5° | 0.2° |
| C7 | C9 | C13 | H7 | 17.0° | 0.0° |
| C9 | C7 | C6 | H4 | 7.3° | 0.0° |
| C9 | C7 | C8 | H5 | 7.0° | 0.0° |
| C11 | C15 | C14 | H8 | 180.0° | 180.0° |
| C11 | C15 | C14 | C13 | 0.7° | 0.0° |
| C11 | C15 | C14 | C16 | 171.2° | 179.9° |
| C15 | C11 | C10 | H6 | 174.3° | 179.7° |
| C9 | C13 | C14 | C15 | 1.1° | 0.0° |
| C9 | C13 | C14 | H7 | 180.0° | 180.0° |
| C9 | C13 | C14 | C16 | 170.6° | 180.0° |
| C13 | C9 | C10 | H6 | 174.0° | 179.7° |
| C15 | C14 | C13 | C16 | 171.7° | 180.0° |
| C15 | C14 | C16 | C19 | 89.4° | 0.0° |
| C15 | C14 | C16 | C17 | 87.1° | 179.8° |
| C15 | C14 | C13 | H7 | 178.8° | 180.0° |
| C13 | C14 | C16 | C19 | 98.9° | 180.0° |
| C13 | C14 | C16 | C17 | 84.6° | 0.3° |
| C13 | C14 | C15 | H8 | 179.3° | 180.0° |
| C14 | C16 | C19 | C17 | 176.6° | 179.8° |
| C14 | C16 | C19 | C20 | 175.3° | 180.0° |
| C14 | C16 | C17 | C18 | 175.7° | 180.0° |
| C16 | C14 | C13 | H7 | 9.4° | 0.0° |
| C16 | C14 | C15 | H8 | 8.8° | 0.0° |
| C14 | C16 | C17 | H9 | 4.2° | 0.0° |
| C14 | C16 | C19 | H11 | 4.7° | 0.1° |
| C16 | C19 | C20 | H11 | 180.0° | 179.9° |
| C19 | C16 | C17 | C18 | 0.8° | 0.2° |
| C16 | C19 | C20 | N1 | 177.4° | 180.0° |
| C16 | C19 | C20 | C21 | 0.6° | 0.0° |
| C19 | C16 | C17 | H9 | 179.2° | 179.7° |
| C17 | C16 | C19 | C20 | 1.3° | 0.2° |
| C16 | C17 | C18 | H9 | 180.0° | 180.0° |
| C16 | C17 | C18 | C21 | 0.3° | 0.0° |
| C16 | C17 | C18 | H10 | 179.7° | 180.0° |
| C17 | C16 | C19 | H11 | 178.7° | 179.7° |
| C19 | C20 | N1 | C21 | 177.9° | 180.0° |
| C19 | C20 | N1 | C22 | 177.2° | 180.0° |
| C19 | C20 | C21 | C18 | 0.6° | 0.2° |
| C19 | C20 | C21 | C24 | 177.5° | 180.0° |
| C17 | C18 | C21 | C20 | 1.0° | 0.2° |
| C17 | C18 | C21 | H10 | 180.0° | 180.0° |
| C17 | C18 | C21 | C24 | 176.9° | 180.0° |
| N1 | C20 | C21 | C18 | 178.5° | 179.7° |
| N1 | C20 | C21 | C24 | 0.5° | 0.0° |
| C20 | N1 | C22 | C23 | 0.3° | 0.3° |
| N1 | C20 | C19 | H11 | 2.6° | 0.0° |
| C20 | N1 | C22 | H12 | 179.7° | 179.6° |
| C21 | C20 | N1 | C22 | 0.8° | 0.0° |
| C20 | C21 | C18 | C24 | 177.9° | 179.8° |
| C20 | C21 | C24 | C23 | 0.4° | 0.2° |
| C20 | C21 | C18 | H10 | 179.0° | 179.8° |
| C21 | C20 | C19 | H11 | 179.4° | 179.9° |
| C20 | C21 | C24 | H14 | 179.7° | 179.8° |
| N1 | C22 | C23 | H12 | 180.0° | 179.3° |
| N1 | C22 | C23 | C24 | 0.5° | 0.6° |
| N1 | C22 | C23 | H13 | 179.5° | 179.4° |
| C18 | C21 | C24 | C23 | 177.5° | 180.0° |
| C21 | C18 | C17 | H9 | 179.7° | 180.0° |
| C18 | C21 | C24 | H14 | 2.5° | 0.1° |
| C21 | C24 | C23 | C22 | 0.8° | 0.6° |
| C21 | C24 | C23 | H14 | 180.0° | 179.9° |
| C24 | C21 | C18 | H10 | 3.1° | 0.0° |
| C21 | C24 | C23 | H13 | 179.2° | 179.5° |
| C22 | C23 | C24 | H13 | 180.0° | 179.9° |
| C22 | C23 | C24 | H14 | 179.2° | 179.5° |
| C24 | C23 | C22 | H12 | 179.5° | 179.9° |
| H | C | C1 | H1 | 0.5° | 0.0° |
| H1 | C1 | C2 | H2 | 0.2° | 0.0° |
| H9 | C17 | C18 | H10 | 0.3° | 0.0° |
| H12 | C22 | C23 | H13 | 0.5° | 0.1° |
| H13 | C23 | C24 | H14 | 0.8° | 0.4° |
| H3 | C5 | C6 | H4 | 1.1° | 0.0° |
