88U
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | sing | 1.51Å | 1.47Å | |
| N13 | C11 | doub | 1.31Å | 1.32Å | Aromatic |
| N13 | C14 | sing | 1.34Å | 1.45Å | Aromatic |
| C11 | N10 | sing | 1.32Å | 1.46Å | Aromatic |
| C15 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.36Å | 1.45Å | Aromatic |
| C14 | C19 | sing | 1.42Å | 1.43Å | Aromatic |
| N10 | C09 | doub | 1.33Å | 1.36Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C09 | sing | 1.42Å | 1.48Å | Aromatic |
| C19 | C18 | doub | 1.40Å | 1.45Å | Aromatic |
| C09 | N07 | sing | 1.38Å | 1.40Å | |
| C17 | C18 | sing | 1.36Å | 1.42Å | Aromatic |
| C08 | N07 | sing | 1.46Å | 1.41Å | |
| N07 | C06 | sing | 1.40Å | 1.47Å | |
| C20 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.41Å | Aromatic |
| C03 | O02 | sing | 1.36Å | 1.44Å | |
| C01 | O02 | sing | 1.43Å | 1.42Å | |
| C21 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C05 | H9 | sing | 1.08Å | 1.08Å | |
| C04 | H10 | sing | 1.08Å | 1.08Å | |
| C01 | H11 | sing | 1.09Å | 1.10Å | |
| C01 | H12 | sing | 1.09Å | 1.10Å | |
| C01 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | N13 | 120.6° | 118.5° |
| C12 | C11 | N10 | 119.5° | 118.6° |
| C11 | C12 | H3 | 109.5° | 109.5° |
| C11 | C12 | H4 | 109.5° | 109.4° |
| C11 | C12 | H5 | 109.5° | 109.5° |
| C11 | N13 | C14 | 120.5° | 120.5° |
| N13 | C11 | N10 | 119.9° | 123.0° |
| N13 | C14 | C15 | 118.8° | 122.0° |
| N13 | C14 | C19 | 120.7° | 118.7° |
| C11 | N10 | C09 | 123.5° | 121.5° |
| C14 | C15 | C16 | 120.6° | 119.6° |
| C15 | C14 | C19 | 120.4° | 119.3° |
| C14 | C15 | H2 | 119.7° | 120.2° |
| C15 | C16 | C17 | 119.8° | 121.1° |
| C16 | C15 | H2 | 119.7° | 120.2° |
| C15 | C16 | H14 | 120.1° | 119.5° |
| C14 | C19 | C09 | 117.9° | 118.1° |
| C14 | C19 | C18 | 118.4° | 119.7° |
| N10 | C09 | C19 | 117.5° | 118.2° |
| N10 | C09 | N07 | 118.8° | 120.9° |
| C16 | C17 | C18 | 120.2° | 120.9° |
| C17 | C16 | H14 | 120.1° | 119.5° |
| C16 | C17 | H15 | 119.9° | 119.6° |
| C09 | C19 | C18 | 123.7° | 122.1° |
| C19 | C09 | N07 | 123.8° | 120.9° |
| C19 | C18 | C17 | 120.6° | 119.5° |
| C19 | C18 | H16 | 119.7° | 120.3° |
| C09 | N07 | C08 | 118.7° | 120.0° |
| C09 | N07 | C06 | 121.6° | 120.0° |
| C18 | C17 | H15 | 119.9° | 119.5° |
| C17 | C18 | H16 | 119.7° | 120.3° |
| C08 | N07 | C06 | 118.8° | 120.0° |
| N07 | C08 | H6 | 109.5° | 109.5° |
| N07 | C08 | H7 | 109.5° | 109.5° |
| N07 | C08 | H8 | 109.5° | 109.5° |
| N07 | C06 | C20 | 120.8° | 120.0° |
| N07 | C06 | C05 | 119.4° | 120.0° |
| C06 | C20 | C21 | 120.0° | 119.9° |
| C20 | C06 | C05 | 119.8° | 120.0° |
| C06 | C20 | H17 | 120.0° | 120.0° |
| C20 | C21 | C03 | 119.9° | 120.0° |
| C20 | C21 | H1 | 120.1° | 119.9° |
| C21 | C20 | H17 | 120.0° | 120.0° |
| C06 | C05 | C04 | 120.5° | 120.0° |
| C06 | C05 | H9 | 119.8° | 120.0° |
| C21 | C03 | C04 | 119.8° | 120.1° |
| C21 | C03 | O02 | 122.3° | 120.0° |
| C03 | C21 | H1 | 120.1° | 120.0° |
| C05 | C04 | C03 | 120.0° | 120.0° |
| C04 | C05 | H9 | 119.8° | 120.0° |
| C05 | C04 | H10 | 120.0° | 120.0° |
| C04 | C03 | O02 | 117.8° | 120.0° |
| C03 | C04 | H10 | 120.0° | 120.0° |
| C03 | O02 | C01 | 117.2° | 117.0° |
| O02 | C01 | H11 | 109.5° | 109.5° |
| O02 | C01 | H12 | 109.5° | 109.5° |
| O02 | C01 | H13 | 109.4° | 109.4° |
| H3 | C12 | H4 | 109.5° | 109.5° |
| H3 | C12 | H5 | 109.5° | 109.5° |
| H4 | C12 | H5 | 109.4° | 109.4° |
| H6 | C08 | H7 | 109.4° | 109.5° |
| H6 | C08 | H8 | 109.5° | 109.5° |
| H7 | C08 | H8 | 109.4° | 109.5° |
| H11 | C01 | H12 | 109.5° | 109.5° |
| H11 | C01 | H13 | 109.5° | 109.5° |
| H12 | C01 | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | N13 | N10 | 179.7° | 179.9° |
| C12 | C11 | N13 | C14 | 179.9° | 180.0° |
| C12 | C11 | N10 | C09 | 180.0° | 179.9° |
| C11 | C12 | H3 | H4 | 120.0° | 119.9° |
| C11 | C12 | H3 | H5 | 120.0° | 120.1° |
| C11 | C12 | H4 | H5 | 120.0° | 120.0° |
| C11 | N13 | C14 | C15 | 179.9° | 180.0° |
| C11 | N13 | C14 | C19 | 0.2° | 0.1° |
| N13 | C11 | N10 | C09 | 0.4° | 0.0° |
| N13 | C11 | C12 | H3 | 0.0° | 90.0° |
| N13 | C11 | C12 | H4 | 120.0° | 150.0° |
| N13 | C11 | C12 | H5 | 120.0° | 30.1° |
| C14 | N13 | C11 | N10 | 0.2° | 0.1° |
| N13 | C14 | C15 | C19 | 179.9° | 180.0° |
| N13 | C14 | C15 | C16 | 179.9° | 179.9° |
| N13 | C14 | C19 | C09 | 0.4° | 0.0° |
| N13 | C14 | C19 | C18 | 179.7° | 180.0° |
| N13 | C14 | C15 | H2 | 0.1° | 0.2° |
| C11 | N10 | C09 | C19 | 0.1° | 0.0° |
| C11 | N10 | C09 | N07 | 179.5° | 180.0° |
| N10 | C11 | C12 | H3 | 179.7° | 89.9° |
| N10 | C11 | C12 | H4 | 60.3° | 30.1° |
| N10 | C11 | C12 | H5 | 59.7° | 150.0° |
| C14 | C15 | C16 | H2 | 180.0° | 179.7° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | C14 | C19 | C09 | 179.7° | 180.0° |
| C15 | C14 | C19 | C18 | 0.3° | 0.0° |
| C14 | C15 | C16 | H14 | 179.9° | 180.0° |
| C16 | C15 | C14 | C19 | 0.0° | 0.0° |
| C15 | C16 | C17 | H14 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C15 | C16 | C17 | H15 | 179.9° | 180.0° |
| C14 | C19 | C09 | N10 | 0.2° | 0.0° |
| C14 | C19 | C09 | C18 | 180.0° | 180.0° |
| C14 | C19 | C09 | N07 | 179.8° | 180.0° |
| C14 | C19 | C18 | C17 | 0.4° | 0.0° |
| C19 | C14 | C15 | H2 | 180.0° | 179.8° |
| C14 | C19 | C18 | H16 | 179.6° | 180.0° |
| N10 | C09 | C19 | N07 | 179.6° | 179.9° |
| N10 | C09 | C19 | C18 | 179.8° | 180.0° |
| N10 | C09 | N07 | C08 | 36.2° | 85.5° |
| N10 | C09 | N07 | C06 | 133.3° | 94.5° |
| C16 | C17 | C18 | C19 | 0.4° | 0.0° |
| C16 | C17 | C18 | H15 | 180.0° | 180.0° |
| C17 | C16 | C15 | H2 | 180.0° | 179.8° |
| C16 | C17 | C18 | H16 | 179.6° | 180.0° |
| C09 | C19 | C18 | C17 | 179.5° | 180.0° |
| C19 | C09 | N07 | C08 | 143.4° | 94.5° |
| C19 | C09 | N07 | C06 | 47.1° | 85.6° |
| C09 | C19 | C18 | H16 | 0.5° | 0.0° |
| C18 | C19 | C09 | N07 | 0.2° | 0.0° |
| C19 | C18 | C17 | H16 | 180.0° | 179.9° |
| C19 | C18 | C17 | H15 | 179.6° | 180.0° |
| C09 | N07 | C08 | C06 | 169.8° | 179.9° |
| C09 | N07 | C06 | C20 | 42.1° | 6.1° |
| C09 | N07 | C06 | C05 | 137.5° | 174.2° |
| C09 | N07 | C08 | H6 | 180.0° | 85.8° |
| C09 | N07 | C08 | H7 | 60.0° | 154.2° |
| C09 | N07 | C08 | H8 | 60.0° | 34.2° |
| C18 | C17 | C16 | H14 | 179.9° | 179.9° |
| C08 | N07 | C06 | C20 | 127.3° | 174.0° |
| C08 | N07 | C06 | C05 | 53.0° | 5.8° |
| N07 | C08 | H6 | H7 | 120.0° | 120.0° |
| N07 | C08 | H6 | H8 | 120.0° | 120.0° |
| N07 | C08 | H7 | H8 | 120.0° | 120.0° |
| N07 | C06 | C20 | C05 | 179.6° | 179.7° |
| N07 | C06 | C20 | C21 | 179.4° | 179.7° |
| N07 | C06 | C05 | C04 | 179.9° | 180.0° |
| C06 | N07 | C08 | H6 | 10.2° | 94.1° |
| C06 | N07 | C08 | H7 | 109.8° | 25.9° |
| C06 | N07 | C08 | H8 | 130.2° | 145.8° |
| N07 | C06 | C05 | H9 | 0.1° | 0.0° |
| N07 | C06 | C20 | H17 | 0.6° | 0.2° |
| C06 | C20 | C21 | H17 | 180.0° | 179.9° |
| C06 | C20 | C21 | C03 | 0.2° | 0.0° |
| C20 | C06 | C05 | C04 | 0.3° | 0.2° |
| C06 | C20 | C21 | H1 | 179.8° | 179.7° |
| C20 | C06 | C05 | H9 | 179.7° | 179.8° |
| C21 | C20 | C06 | C05 | 0.2° | 0.0° |
| C20 | C21 | C03 | H1 | 180.0° | 179.7° |
| C20 | C21 | C03 | C04 | 0.4° | 0.2° |
| C20 | C21 | C03 | O02 | 179.2° | 179.8° |
| C06 | C05 | C04 | H9 | 180.0° | 180.0° |
| C06 | C05 | C04 | C03 | 0.8° | 0.5° |
| C06 | C05 | C04 | H10 | 179.2° | 180.0° |
| C05 | C06 | C20 | H17 | 179.8° | 179.9° |
| C21 | C03 | C04 | C05 | 0.8° | 0.5° |
| C21 | C03 | C04 | O02 | 178.9° | 179.9° |
| C21 | C03 | O02 | C01 | 23.9° | 180.0° |
| C21 | C03 | C04 | H10 | 179.2° | 180.0° |
| C03 | C21 | C20 | H17 | 179.9° | 179.9° |
| C05 | C04 | C03 | H10 | 180.0° | 179.5° |
| C05 | C04 | C03 | O02 | 179.8° | 179.6° |
| C04 | C03 | O02 | C01 | 157.2° | 0.1° |
| C04 | C03 | C21 | H1 | 179.6° | 180.0° |
| C03 | C04 | C05 | H9 | 179.2° | 179.5° |
| O02 | C03 | C21 | H1 | 0.8° | 0.1° |
| O02 | C03 | C04 | H10 | 0.2° | 0.0° |
| C03 | O02 | C01 | H11 | 180.0° | 180.0° |
| C03 | O02 | C01 | H12 | 60.0° | 59.9° |
| C03 | O02 | C01 | H13 | 60.0° | 60.0° |
| O02 | C01 | H11 | H12 | 120.0° | 120.1° |
| O02 | C01 | H11 | H13 | 120.0° | 120.0° |
| O02 | C01 | H12 | H13 | 120.0° | 120.0° |
| H1 | C21 | C20 | H17 | 0.1° | 0.2° |
| H2 | C15 | C16 | H14 | 0.1° | 0.3° |
| H3 | C12 | H4 | H5 | 120.0° | 120.0° |
| H6 | C08 | H7 | H8 | 120.0° | 120.0° |
| H9 | C05 | C04 | H10 | 0.8° | 0.0° |
| H11 | C01 | H12 | H13 | 120.0° | 120.0° |
| H14 | C16 | C17 | H15 | 0.1° | 0.1° |
| H15 | C17 | C18 | H16 | 0.4° | 0.0° |
