890
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | C11 | doub | 1.22Å | 1.21Å | |
| C11 | O13 | sing | 1.34Å | 1.41Å | |
| C11 | C10 | sing | 1.40Å | 1.40Å | |
| O13 | C14 | sing | 1.35Å | 1.39Å | |
| C10 | C09 | doub | 1.38Å | 1.43Å | |
| C14 | C15 | doub | 1.39Å | 1.45Å | Aromatic |
| C14 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C09 | C19 | sing | 1.47Å | 1.45Å | |
| C09 | N07 | sing | 1.38Å | 1.42Å | |
| C19 | C18 | doub | 1.40Å | 1.45Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.42Å | Aromatic |
| C08 | N07 | sing | 1.46Å | 1.44Å | |
| N07 | C06 | sing | 1.40Å | 1.42Å | |
| C18 | C17 | sing | 1.38Å | 1.43Å | Aromatic |
| C05 | C06 | doub | 1.39Å | 1.45Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.42Å | Aromatic |
| C06 | C20 | sing | 1.39Å | 1.42Å | Aromatic |
| C04 | C03 | doub | 1.38Å | 1.43Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.41Å | Aromatic |
| C03 | C21 | sing | 1.39Å | 1.42Å | Aromatic |
| C03 | O02 | sing | 1.36Å | 1.42Å | |
| C21 | N22 | sing | 1.40Å | 1.45Å | |
| C01 | O02 | sing | 1.43Å | 1.45Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C05 | H5 | sing | 1.08Å | 1.08Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| 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 | |
| N22 | H15 | sing | 0.97Å | 1.00Å | |
| N22 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O12 | C11 | O13 | 120.3° | 119.1° |
| O12 | C11 | C10 | 120.5° | 119.0° |
| O13 | C11 | C10 | 119.2° | 121.9° |
| C11 | O13 | C14 | 121.4° | 121.9° |
| C11 | C10 | C09 | 119.2° | 119.5° |
| C11 | C10 | H9 | 120.4° | 120.2° |
| O13 | C14 | C15 | 119.2° | 120.7° |
| O13 | C14 | C19 | 120.8° | 119.9° |
| C10 | C09 | C19 | 119.5° | 117.9° |
| C10 | C09 | N07 | 119.1° | 121.1° |
| C09 | C10 | H9 | 120.4° | 120.2° |
| C15 | C14 | C19 | 120.0° | 119.4° |
| C14 | C15 | C16 | 119.7° | 120.0° |
| C14 | C15 | H10 | 120.1° | 120.0° |
| C14 | C19 | C09 | 118.0° | 118.9° |
| C14 | C19 | C18 | 120.1° | 120.0° |
| C15 | C16 | C17 | 121.0° | 120.7° |
| C16 | C15 | H10 | 120.2° | 120.0° |
| C15 | C16 | H11 | 119.5° | 119.7° |
| C19 | C09 | N07 | 121.1° | 121.0° |
| C09 | C19 | C18 | 121.9° | 121.1° |
| C09 | N07 | C08 | 118.1° | 120.0° |
| C09 | N07 | C06 | 122.2° | 120.0° |
| C19 | C18 | C17 | 119.9° | 119.7° |
| C19 | C18 | H13 | 120.1° | 120.2° |
| C16 | C17 | C18 | 119.3° | 120.3° |
| C17 | C16 | H11 | 119.5° | 119.7° |
| C16 | C17 | H12 | 120.3° | 119.9° |
| C08 | N07 | C06 | 116.3° | 120.0° |
| N07 | C08 | H6 | 109.5° | 109.5° |
| N07 | C08 | H7 | 109.4° | 109.5° |
| N07 | C08 | H8 | 109.5° | 109.5° |
| N07 | C06 | C05 | 121.8° | 120.0° |
| N07 | C06 | C20 | 116.7° | 120.0° |
| C18 | C17 | H12 | 120.3° | 119.9° |
| C17 | C18 | H13 | 120.1° | 120.2° |
| C06 | C05 | C04 | 118.6° | 120.1° |
| C05 | C06 | C20 | 121.5° | 120.0° |
| C06 | C05 | H5 | 120.7° | 120.0° |
| C05 | C04 | C03 | 119.4° | 120.1° |
| C05 | C04 | H4 | 120.3° | 120.0° |
| C04 | C05 | H5 | 120.7° | 119.9° |
| C06 | C20 | C21 | 119.0° | 120.0° |
| C06 | C20 | H14 | 120.5° | 120.0° |
| C04 | C03 | C21 | 121.0° | 119.9° |
| C04 | C03 | O02 | 122.8° | 120.0° |
| C03 | C04 | H4 | 120.3° | 119.9° |
| C20 | C21 | C03 | 120.6° | 119.9° |
| C20 | C21 | N22 | 120.7° | 120.1° |
| C21 | C20 | H14 | 120.5° | 120.1° |
| C21 | C03 | O02 | 116.2° | 120.0° |
| C03 | C21 | N22 | 118.7° | 120.0° |
| C03 | O02 | C01 | 114.1° | 117.0° |
| C21 | N22 | H15 | 109.5° | 120.0° |
| C21 | N22 | H16 | 109.5° | 119.9° |
| O02 | C01 | H1 | 109.5° | 109.5° |
| O02 | C01 | H2 | 109.5° | 109.4° |
| O02 | C01 | H3 | 109.5° | 109.5° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H6 | C08 | H7 | 109.5° | 109.5° |
| H6 | C08 | H8 | 109.4° | 109.5° |
| H7 | C08 | H8 | 109.5° | 109.4° |
| H15 | N22 | H16 | 109.5° | 120.1° |
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 | 171.7° | 180.0° |
| O12 | C11 | C10 | C09 | 176.6° | 180.0° |
| O12 | C11 | C10 | H9 | 3.5° | 0.1° |
| O13 | C11 | C10 | C09 | 4.3° | 0.1° |
| C11 | O13 | C14 | C15 | 170.5° | 180.0° |
| C11 | O13 | C14 | C19 | 9.3° | 0.1° |
| O13 | C11 | C10 | H9 | 175.7° | 180.0° |
| C10 | C11 | O13 | C14 | 7.4° | 0.0° |
| C11 | C10 | C09 | H9 | 180.0° | 179.9° |
| C11 | C10 | C09 | C19 | 14.0° | 0.1° |
| C11 | C10 | C09 | N07 | 173.2° | 179.7° |
| O13 | C14 | C15 | C19 | 179.8° | 179.9° |
| O13 | C14 | C15 | C16 | 179.8° | 180.0° |
| O13 | C14 | C19 | C09 | 0.6° | 0.0° |
| O13 | C14 | C19 | C18 | 179.6° | 179.9° |
| O13 | C14 | C15 | H10 | 0.2° | 0.1° |
| C10 | C09 | C19 | C14 | 12.1° | 0.0° |
| C10 | C09 | C19 | N07 | 172.7° | 179.7° |
| C10 | C09 | C19 | C18 | 169.0° | 180.0° |
| C10 | C09 | N07 | C08 | 14.7° | 112.3° |
| C10 | C09 | N07 | C06 | 143.8° | 67.7° |
| C14 | C15 | C16 | H10 | 180.0° | 180.0° |
| C15 | C14 | C19 | C09 | 179.6° | 180.0° |
| C15 | C14 | C19 | C18 | 0.7° | 0.0° |
| C14 | C15 | C16 | C17 | 0.4° | 0.1° |
| C14 | C15 | C16 | H11 | 179.6° | 180.0° |
| C19 | C14 | C15 | C16 | 0.0° | 0.1° |
| C14 | C19 | C09 | C18 | 178.9° | 180.0° |
| C14 | C19 | C09 | N07 | 175.3° | 179.7° |
| C14 | C19 | C18 | C17 | 0.9° | 0.0° |
| C19 | C14 | C15 | H10 | 180.0° | 180.0° |
| C14 | C19 | C18 | H13 | 179.1° | 180.0° |
| C15 | C16 | C17 | H11 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C15 | C16 | C17 | H12 | 179.9° | 179.9° |
| C19 | C09 | N07 | C08 | 158.0° | 67.3° |
| C19 | C09 | N07 | C06 | 43.5° | 112.7° |
| C09 | C19 | C18 | C17 | 179.9° | 180.0° |
| C19 | C09 | C10 | H9 | 166.0° | 180.0° |
| C09 | C19 | C18 | H13 | 0.2° | 0.0° |
| N07 | C09 | C19 | C18 | 3.7° | 0.4° |
| C09 | N07 | C08 | C06 | 159.8° | 180.0° |
| C09 | N07 | C06 | C05 | 41.5° | 6.0° |
| C09 | N07 | C06 | C20 | 140.3° | 174.0° |
| C09 | N07 | C08 | H6 | 180.0° | 95.3° |
| C09 | N07 | C08 | H7 | 60.0° | 24.7° |
| C09 | N07 | C08 | H8 | 60.0° | 144.7° |
| N07 | C09 | C10 | H9 | 6.8° | 0.4° |
| C19 | C18 | C17 | C16 | 0.5° | 0.0° |
| C19 | C18 | C17 | H13 | 180.0° | 180.0° |
| C19 | C18 | C17 | H12 | 179.5° | 180.0° |
| C16 | C17 | C18 | H12 | 180.0° | 180.0° |
| C17 | C16 | C15 | H10 | 179.6° | 180.0° |
| C16 | C17 | C18 | H13 | 179.5° | 180.0° |
| C08 | N07 | C06 | C05 | 117.4° | 174.0° |
| C08 | N07 | C06 | C20 | 60.9° | 6.0° |
| 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 | C05 | C20 | 178.2° | 179.9° |
| N07 | C06 | C05 | C04 | 179.7° | 179.9° |
| N07 | C06 | C20 | C21 | 179.3° | 180.0° |
| N07 | C06 | C05 | H5 | 0.3° | 0.0° |
| C06 | N07 | C08 | H6 | 20.3° | 84.7° |
| C06 | N07 | C08 | H7 | 99.8° | 155.3° |
| C06 | N07 | C08 | H8 | 140.2° | 35.3° |
| N07 | C06 | C20 | H14 | 0.7° | 0.1° |
| C18 | C17 | C16 | H11 | 179.9° | 179.9° |
| C06 | C05 | C04 | H5 | 180.0° | 180.0° |
| C06 | C05 | C04 | C03 | 2.0° | 0.0° |
| C05 | C06 | C20 | C21 | 1.1° | 0.0° |
| C06 | C05 | C04 | H4 | 178.1° | 180.0° |
| C05 | C06 | C20 | H14 | 178.9° | 180.0° |
| C04 | C05 | C06 | C20 | 2.1° | 0.0° |
| C05 | C04 | C03 | H4 | 180.0° | 180.0° |
| C05 | C04 | C03 | C21 | 0.8° | 0.0° |
| C05 | C04 | C03 | O02 | 177.9° | 179.8° |
| C06 | C20 | C21 | H14 | 180.0° | 180.0° |
| C06 | C20 | C21 | C03 | 0.2° | 0.1° |
| C06 | C20 | C21 | N22 | 179.4° | 179.7° |
| C20 | C06 | C05 | H5 | 177.9° | 180.0° |
| C04 | C03 | C21 | C20 | 0.3° | 0.0° |
| C04 | C03 | C21 | O02 | 178.8° | 179.8° |
| C04 | C03 | C21 | N22 | 179.3° | 179.7° |
| C04 | C03 | O02 | C01 | 2.8° | 0.2° |
| C03 | C04 | C05 | H5 | 178.1° | 180.0° |
| C20 | C21 | C03 | N22 | 179.6° | 179.7° |
| C20 | C21 | C03 | O02 | 179.1° | 179.8° |
| C20 | C21 | N22 | H15 | 180.0° | 179.7° |
| C20 | C21 | N22 | H16 | 60.0° | 0.4° |
| C21 | C03 | O02 | C01 | 175.9° | 180.0° |
| C21 | C03 | C04 | H4 | 179.2° | 180.0° |
| C03 | C21 | C20 | H14 | 179.8° | 180.0° |
| C03 | C21 | N22 | H15 | 0.4° | 0.1° |
| C03 | C21 | N22 | H16 | 119.6° | 180.0° |
| O02 | C03 | C21 | N22 | 0.5° | 0.1° |
| C03 | O02 | C01 | H1 | 180.0° | 59.9° |
| C03 | O02 | C01 | H2 | 60.0° | 60.0° |
| C03 | O02 | C01 | H3 | 60.0° | 180.0° |
| O02 | C03 | C04 | H4 | 2.1° | 0.2° |
| N22 | C21 | C20 | H14 | 0.6° | 0.3° |
| C21 | N22 | H15 | H16 | 120.0° | 179.9° |
| O02 | C01 | H1 | H2 | 120.0° | 119.9° |
| O02 | C01 | H1 | H3 | 120.0° | 120.0° |
| O02 | C01 | H2 | H3 | 120.0° | 120.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.1° |
| H4 | C04 | C05 | H5 | 1.9° | 0.0° |
| H6 | C08 | H7 | H8 | 120.0° | 120.0° |
| H10 | C15 | C16 | H11 | 0.4° | 0.0° |
| H11 | C16 | C17 | H12 | 0.1° | 0.0° |
| H12 | C17 | C18 | H13 | 0.5° | 0.1° |
