89C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | C11 | doub | 1.22Å | 1.20Å | |
| O13 | C11 | sing | 1.34Å | 1.39Å | |
| O13 | C14 | sing | 1.35Å | 1.38Å | |
| C11 | C10 | sing | 1.40Å | 1.38Å | |
| C15 | C14 | doub | 1.39Å | 1.48Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C19 | sing | 1.40Å | 1.38Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.41Å | |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C09 | sing | 1.47Å | 1.47Å | |
| C19 | C18 | doub | 1.40Å | 1.44Å | Aromatic |
| C09 | N07 | sing | 1.38Å | 1.40Å | |
| C17 | C18 | sing | 1.38Å | 1.44Å | Aromatic |
| N07 | C08 | sing | 1.46Å | 1.39Å | |
| N07 | C06 | sing | 1.40Å | 1.52Å | |
| C05 | C06 | doub | 1.39Å | 1.43Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.42Å | Aromatic |
| C06 | C20 | sing | 1.39Å | 1.43Å | Aromatic |
| C04 | C03 | doub | 1.39Å | 1.41Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.42Å | Aromatic |
| C03 | C21 | sing | 1.39Å | 1.44Å | Aromatic |
| C03 | O02 | sing | 1.36Å | 1.42Å | |
| C21 | O22 | sing | 1.36Å | 1.41Å | |
| O02 | C01 | sing | 1.43Å | 1.44Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.08Å | 1.08Å | |
| C05 | H7 | sing | 1.08Å | 1.08Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C20 | H14 | sing | 1.08Å | 1.08Å | |
| O22 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O12 | C11 | O13 | 119.5° | 119.0° |
| O12 | C11 | C10 | 119.9° | 119.1° |
| C11 | O13 | C14 | 119.8° | 121.9° |
| O13 | C11 | C10 | 120.6° | 121.9° |
| O13 | C14 | C15 | 118.4° | 120.7° |
| O13 | C14 | C19 | 120.9° | 120.0° |
| C11 | C10 | C09 | 120.9° | 119.5° |
| C11 | C10 | H1 | 119.6° | 120.2° |
| C14 | C15 | C16 | 120.6° | 119.9° |
| C15 | C14 | C19 | 120.7° | 119.4° |
| C14 | C15 | H2 | 119.7° | 120.0° |
| C15 | C16 | C17 | 119.4° | 120.7° |
| C16 | C15 | H2 | 119.7° | 120.1° |
| C15 | C16 | H11 | 120.3° | 119.6° |
| C14 | C19 | C09 | 119.8° | 118.9° |
| C14 | C19 | C18 | 117.6° | 120.1° |
| C10 | C09 | C19 | 116.8° | 117.9° |
| C10 | C09 | N07 | 119.0° | 121.1° |
| C09 | C10 | H1 | 119.6° | 120.3° |
| C16 | C17 | C18 | 120.3° | 120.3° |
| C17 | C16 | H11 | 120.3° | 119.6° |
| C16 | C17 | H12 | 119.8° | 119.9° |
| C09 | C19 | C18 | 122.5° | 121.0° |
| C19 | C09 | N07 | 124.0° | 121.1° |
| C19 | C18 | C17 | 121.4° | 119.6° |
| C19 | C18 | H13 | 119.3° | 120.2° |
| C09 | N07 | C08 | 120.2° | 120.1° |
| C09 | N07 | C06 | 120.6° | 120.0° |
| C18 | C17 | H12 | 119.9° | 119.8° |
| C17 | C18 | H13 | 119.3° | 120.2° |
| C08 | N07 | C06 | 118.6° | 120.0° |
| N07 | C08 | H8 | 109.5° | 109.5° |
| N07 | C08 | H9 | 109.5° | 109.4° |
| N07 | C08 | H10 | 109.5° | 109.5° |
| N07 | C06 | C05 | 118.2° | 120.0° |
| N07 | C06 | C20 | 122.8° | 120.0° |
| C06 | C05 | C04 | 121.2° | 120.1° |
| C05 | C06 | C20 | 119.0° | 120.0° |
| C06 | C05 | H7 | 119.4° | 120.0° |
| C05 | C04 | C03 | 119.9° | 120.1° |
| C05 | C04 | H6 | 120.0° | 120.0° |
| C04 | C05 | H7 | 119.5° | 120.0° |
| C06 | C20 | C21 | 119.5° | 119.9° |
| C06 | C20 | H14 | 120.2° | 120.0° |
| C04 | C03 | C21 | 119.7° | 120.0° |
| C04 | C03 | O02 | 124.1° | 120.0° |
| C03 | C04 | H6 | 120.1° | 120.0° |
| C20 | C21 | C03 | 120.7° | 119.9° |
| C20 | C21 | O22 | 123.5° | 120.1° |
| C21 | C20 | H14 | 120.2° | 120.0° |
| C21 | C03 | O02 | 116.1° | 120.0° |
| C03 | C21 | O22 | 115.8° | 120.0° |
| C03 | O02 | C01 | 121.4° | 117.1° |
| C21 | O22 | H15 | 109.5° | 114.0° |
| O02 | C01 | H3 | 109.5° | 109.4° |
| O02 | C01 | H4 | 109.5° | 109.5° |
| O02 | C01 | H5 | 109.4° | 109.4° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H8 | C08 | H9 | 109.5° | 109.5° |
| H8 | C08 | H10 | 109.5° | 109.5° |
| H9 | C08 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | C11 | O13 | C10 | 179.1° | 180.0° |
| O12 | C11 | O13 | C14 | 166.5° | 180.0° |
| O12 | C11 | C10 | C09 | 168.7° | 180.0° |
| O12 | C11 | C10 | H1 | 11.3° | 0.3° |
| C11 | O13 | C14 | C15 | 172.9° | 179.8° |
| C11 | O13 | C14 | C19 | 7.5° | 0.3° |
| O13 | C11 | C10 | C09 | 10.4° | 0.0° |
| O13 | C11 | C10 | H1 | 169.7° | 179.7° |
| C14 | O13 | C11 | C10 | 12.6° | 0.1° |
| O13 | C14 | C15 | C19 | 179.7° | 179.5° |
| O13 | C14 | C15 | C16 | 179.6° | 179.5° |
| O13 | C14 | C19 | C09 | 0.3° | 0.5° |
| O13 | C14 | C19 | C18 | 179.8° | 179.9° |
| O13 | C14 | C15 | H2 | 0.4° | 0.5° |
| C11 | C10 | C09 | H1 | 180.0° | 179.7° |
| C11 | C10 | C09 | C19 | 3.1° | 0.2° |
| C11 | C10 | C09 | N07 | 174.0° | 179.7° |
| C14 | C15 | C16 | H2 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 1.0° |
| C15 | C14 | C19 | C09 | 179.9° | 179.9° |
| C15 | C14 | C19 | C18 | 0.1° | 0.5° |
| C14 | C15 | C16 | H11 | 179.9° | 180.0° |
| C16 | C15 | C14 | C19 | 0.0° | 0.0° |
| C15 | C16 | C17 | H11 | 180.0° | 179.0° |
| C15 | C16 | C17 | C18 | 0.0° | 1.5° |
| C15 | C16 | C17 | H12 | 180.0° | 180.0° |
| C14 | C19 | C09 | C10 | 1.9° | 0.4° |
| C14 | C19 | C09 | C18 | 180.0° | 179.6° |
| C14 | C19 | C09 | N07 | 178.8° | 179.5° |
| C14 | C19 | C18 | C17 | 0.2° | 0.0° |
| C19 | C14 | C15 | H2 | 180.0° | 180.0° |
| C14 | C19 | C18 | H13 | 179.8° | 179.9° |
| C10 | C09 | C19 | N07 | 176.9° | 179.9° |
| C10 | C09 | C19 | C18 | 178.0° | 180.0° |
| C10 | C09 | N07 | C08 | 35.1° | 112.4° |
| C10 | C09 | N07 | C06 | 136.3° | 67.6° |
| C16 | C17 | C18 | C19 | 0.1° | 1.0° |
| C16 | C17 | C18 | H12 | 180.0° | 178.5° |
| C17 | C16 | C15 | H2 | 179.9° | 179.0° |
| C16 | C17 | C18 | H13 | 179.9° | 179.0° |
| C09 | C19 | C18 | C17 | 179.9° | 179.5° |
| C19 | C09 | N07 | C08 | 141.7° | 67.5° |
| C19 | C09 | N07 | C06 | 46.8° | 112.4° |
| C19 | C09 | C10 | H1 | 176.9° | 179.9° |
| C09 | C19 | C18 | H13 | 0.1° | 0.5° |
| C18 | C19 | C09 | N07 | 1.1° | 0.1° |
| C19 | C18 | C17 | H13 | 180.0° | 180.0° |
| C19 | C18 | C17 | H12 | 179.9° | 179.5° |
| C09 | N07 | C08 | C06 | 171.6° | 180.0° |
| C09 | N07 | C06 | C05 | 40.5° | 6.1° |
| C09 | N07 | C06 | C20 | 137.9° | 174.3° |
| N07 | C09 | C10 | H1 | 6.0° | 0.0° |
| C09 | N07 | C08 | H8 | 180.0° | 95.3° |
| C09 | N07 | C08 | H9 | 60.0° | 24.7° |
| C09 | N07 | C08 | H10 | 60.0° | 144.7° |
| C18 | C17 | C16 | H11 | 180.0° | 179.5° |
| C08 | N07 | C06 | C05 | 131.0° | 173.9° |
| C08 | N07 | C06 | C20 | 50.6° | 5.7° |
| N07 | C08 | H8 | H9 | 120.0° | 120.0° |
| N07 | C08 | H8 | H10 | 120.0° | 120.0° |
| N07 | C08 | H9 | H10 | 120.0° | 120.0° |
| N07 | C06 | C05 | C20 | 178.5° | 179.6° |
| N07 | C06 | C05 | C04 | 179.0° | 180.0° |
| N07 | C06 | C20 | C21 | 179.9° | 179.8° |
| N07 | C06 | C05 | H7 | 1.0° | 0.3° |
| C06 | N07 | C08 | H8 | 8.4° | 84.7° |
| C06 | N07 | C08 | H9 | 111.6° | 155.3° |
| C06 | N07 | C08 | H10 | 128.4° | 35.4° |
| N07 | C06 | C20 | H14 | 0.1° | 0.4° |
| C06 | C05 | C04 | H7 | 180.0° | 179.7° |
| C06 | C05 | C04 | C03 | 0.6° | 0.1° |
| C05 | C06 | C20 | C21 | 1.7° | 0.6° |
| C06 | C05 | C04 | H6 | 179.3° | 180.0° |
| C05 | C06 | C20 | H14 | 178.3° | 179.9° |
| C04 | C05 | C06 | C20 | 0.5° | 0.3° |
| C05 | C04 | C03 | H6 | 180.0° | 179.9° |
| C05 | C04 | C03 | C21 | 0.7° | 0.0° |
| C05 | C04 | C03 | O02 | 179.9° | 180.0° |
| C06 | C20 | C21 | H14 | 180.0° | 179.4° |
| C06 | C20 | C21 | C03 | 1.7° | 0.6° |
| C06 | C20 | C21 | O22 | 179.6° | 179.7° |
| C20 | C06 | C05 | H7 | 179.5° | 179.9° |
| C04 | C03 | C21 | C20 | 0.5° | 0.3° |
| C04 | C03 | C21 | O02 | 179.5° | 180.0° |
| C04 | C03 | C21 | O22 | 179.3° | 180.0° |
| C04 | C03 | O02 | C01 | 3.4° | 0.0° |
| C03 | C04 | C05 | H7 | 179.4° | 179.8° |
| C20 | C21 | C03 | O22 | 178.8° | 179.7° |
| C20 | C21 | C03 | O02 | 179.0° | 179.7° |
| C20 | C21 | O22 | H15 | 180.0° | 90.3° |
| C21 | C03 | O02 | C01 | 176.1° | 180.0° |
| C21 | C03 | C04 | H6 | 179.3° | 180.0° |
| C03 | C21 | C20 | H14 | 178.3° | 179.9° |
| C03 | C21 | O22 | H15 | 1.2° | 90.0° |
| O02 | C03 | C21 | O22 | 0.2° | 0.0° |
| C03 | O02 | C01 | H3 | 180.0° | 60.0° |
| C03 | O02 | C01 | H4 | 60.0° | 180.0° |
| C03 | O02 | C01 | H5 | 60.0° | 60.0° |
| O02 | C03 | C04 | H6 | 0.1° | 0.1° |
| O22 | C21 | C20 | H14 | 0.4° | 0.4° |
| O02 | C01 | H3 | H4 | 120.0° | 120.0° |
| O02 | C01 | H3 | H5 | 120.0° | 119.9° |
| O02 | C01 | H4 | H5 | 120.0° | 120.0° |
| H2 | C15 | C16 | H11 | 0.1° | 0.0° |
| H3 | C01 | H4 | H5 | 120.0° | 120.1° |
| H6 | C04 | C05 | H7 | 0.6° | 0.3° |
| H8 | C08 | H9 | H10 | 120.0° | 120.0° |
| H11 | C16 | C17 | H12 | 0.0° | 1.0° |
| H12 | C17 | C18 | H13 | 0.1° | 0.5° |
