A1B1I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C21 | sing | 1.51Å | 1.52Å | |
| C20 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.51Å | 1.52Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.51Å | 1.53Å | |
| C15 | C13 | sing | 1.53Å | 1.52Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| O02 | C01 | sing | 1.43Å | 1.39Å | |
| O02 | C03 | sing | 1.36Å | 1.40Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C04 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | C08 | sing | 1.39Å | 1.38Å | Aromatic |
| O11 | C10 | doub | 1.21Å | 1.17Å | |
| C10 | C12 | sing | 1.51Å | 1.52Å | |
| C10 | N09 | sing | 1.35Å | 1.45Å | |
| C05 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C08 | N09 | sing | 1.40Å | 1.45Å | |
| C08 | C07 | doub | 1.39Å | 1.38Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| 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 | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C07 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H24 | sing | 1.08Å | 1.08Å | |
| N09 | H25 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C21 | C20 | 120.9° | 120.0° |
| C22 | C21 | C23 | 118.5° | 120.0° |
| C21 | C22 | H21 | 109.5° | 109.5° |
| C21 | C22 | H22 | 109.5° | 109.5° |
| C21 | C22 | H23 | 109.5° | 109.5° |
| C21 | C20 | C18 | 118.7° | 120.0° |
| C20 | C21 | C23 | 120.6° | 120.0° |
| C21 | C20 | H20 | 120.6° | 120.0° |
| C20 | C18 | C19 | 120.2° | 120.0° |
| C20 | C18 | C17 | 120.7° | 120.0° |
| C18 | C20 | H20 | 120.7° | 120.0° |
| C21 | C23 | C16 | 120.7° | 120.0° |
| C21 | C23 | H24 | 119.6° | 120.0° |
| C19 | C18 | C17 | 119.1° | 120.0° |
| C18 | C19 | H17 | 109.5° | 109.5° |
| C18 | C19 | H18 | 109.4° | 109.5° |
| C18 | C19 | H19 | 109.5° | 109.5° |
| C18 | C17 | C16 | 120.4° | 120.0° |
| C18 | C17 | H16 | 119.8° | 120.0° |
| C23 | C16 | C17 | 118.8° | 120.0° |
| C23 | C16 | C15 | 119.6° | 120.0° |
| C16 | C23 | H24 | 119.6° | 120.0° |
| C17 | C16 | C15 | 121.5° | 120.0° |
| C16 | C17 | H16 | 119.8° | 119.9° |
| C16 | C15 | C13 | 115.0° | 109.5° |
| C16 | C15 | H14 | 108.1° | 109.4° |
| C16 | C15 | H15 | 108.1° | 109.5° |
| C15 | C13 | C14 | 111.4° | 109.5° |
| C15 | C13 | C12 | 111.7° | 109.5° |
| C15 | C13 | H10 | 107.3° | 109.5° |
| C13 | C15 | H14 | 108.1° | 109.4° |
| C13 | C15 | H15 | 108.1° | 109.5° |
| C14 | C13 | C12 | 111.7° | 109.4° |
| C14 | C13 | H10 | 107.2° | 109.5° |
| C13 | C14 | H11 | 109.5° | 109.5° |
| C13 | C14 | H12 | 109.4° | 109.4° |
| C13 | C14 | H13 | 109.5° | 109.5° |
| C01 | O02 | C03 | 114.7° | 117.0° |
| O02 | C01 | H1 | 109.5° | 109.5° |
| O02 | C01 | H2 | 109.4° | 109.5° |
| O02 | C01 | H3 | 109.4° | 109.5° |
| O02 | C03 | C04 | 120.2° | 120.0° |
| O02 | C03 | C08 | 119.5° | 120.1° |
| C13 | C12 | C10 | 111.8° | 109.5° |
| C13 | C12 | H8 | 108.9° | 109.5° |
| C13 | C12 | H9 | 108.9° | 109.5° |
| C12 | C13 | H10 | 107.2° | 109.4° |
| C03 | C04 | C05 | 120.2° | 120.0° |
| C04 | C03 | C08 | 120.3° | 119.9° |
| C03 | C04 | H4 | 119.9° | 120.1° |
| C04 | C05 | C06 | 119.6° | 120.2° |
| C05 | C04 | H4 | 119.9° | 120.0° |
| C04 | C05 | H5 | 120.2° | 119.9° |
| C03 | C08 | N09 | 119.1° | 120.1° |
| C03 | C08 | C07 | 119.4° | 119.8° |
| O11 | C10 | C12 | 119.3° | 120.0° |
| O11 | C10 | N09 | 120.1° | 120.0° |
| C12 | C10 | N09 | 120.6° | 120.0° |
| C10 | C12 | H8 | 108.9° | 109.5° |
| C10 | C12 | H9 | 108.9° | 109.4° |
| C10 | N09 | C08 | 122.6° | 120.0° |
| C10 | N09 | H25 | 118.7° | 120.0° |
| C05 | C06 | C07 | 120.3° | 120.2° |
| C06 | C05 | H5 | 120.2° | 119.9° |
| C05 | C06 | H6 | 119.8° | 119.9° |
| N09 | C08 | C07 | 121.5° | 120.1° |
| C08 | N09 | H25 | 118.7° | 120.0° |
| C08 | C07 | C06 | 120.2° | 120.0° |
| C08 | C07 | H7 | 119.9° | 120.0° |
| C07 | C06 | H6 | 119.8° | 119.9° |
| C06 | C07 | H7 | 119.9° | 120.0° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.4° |
| H8 | C12 | H9 | 109.5° | 109.5° |
| H11 | C14 | H12 | 109.5° | 109.5° |
| H11 | C14 | H13 | 109.4° | 109.5° |
| H12 | C14 | H13 | 109.5° | 109.5° |
| H14 | C15 | H15 | 109.4° | 109.4° |
| H17 | C19 | H18 | 109.5° | 109.5° |
| H17 | C19 | H19 | 109.4° | 109.5° |
| H18 | C19 | H19 | 109.5° | 109.5° |
| H21 | C22 | H22 | 109.5° | 109.4° |
| H21 | C22 | H23 | 109.5° | 109.4° |
| H22 | C22 | H23 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C21 | C20 | C23 | 179.5° | 179.8° |
| C22 | C21 | C20 | C18 | 179.4° | 180.0° |
| C22 | C21 | C23 | C16 | 179.5° | 179.8° |
| C22 | C21 | C20 | H20 | 0.6° | 0.2° |
| C21 | C22 | H21 | H22 | 120.0° | 120.0° |
| C21 | C22 | H21 | H23 | 120.0° | 120.0° |
| C21 | C22 | H22 | H23 | 120.0° | 120.1° |
| C22 | C21 | C23 | H24 | 0.4° | 0.3° |
| C21 | C20 | C18 | H20 | 180.0° | 179.8° |
| C21 | C20 | C18 | C19 | 179.9° | 180.0° |
| C21 | C20 | C18 | C17 | 0.4° | 0.0° |
| C20 | C21 | C23 | C16 | 0.0° | 0.5° |
| C20 | C21 | C22 | H21 | 89.7° | 90.0° |
| C20 | C21 | C22 | H22 | 150.2° | 150.0° |
| C20 | C21 | C22 | H23 | 30.3° | 30.0° |
| C20 | C21 | C23 | H24 | 179.9° | 180.0° |
| C18 | C20 | C21 | C23 | 0.1° | 0.2° |
| C20 | C18 | C19 | C17 | 179.5° | 180.0° |
| C20 | C18 | C17 | C16 | 0.6° | 0.0° |
| C20 | C18 | C17 | H16 | 179.4° | 180.0° |
| C20 | C18 | C19 | H17 | 89.7° | 90.0° |
| C20 | C18 | C19 | H18 | 150.3° | 30.0° |
| C20 | C18 | C19 | H19 | 30.3° | 150.0° |
| C21 | C23 | C16 | H24 | 180.0° | 179.5° |
| C21 | C23 | C16 | C17 | 0.1° | 0.5° |
| C21 | C23 | C16 | C15 | 179.7° | 179.7° |
| C23 | C21 | C20 | H20 | 179.9° | 180.0° |
| C23 | C21 | C22 | H21 | 89.8° | 89.8° |
| C23 | C21 | C22 | H22 | 30.2° | 30.2° |
| C23 | C21 | C22 | H23 | 150.2° | 150.3° |
| C19 | C18 | C17 | C16 | 179.9° | 180.0° |
| C19 | C18 | C17 | H16 | 0.1° | 0.0° |
| C18 | C19 | H17 | H18 | 120.0° | 120.0° |
| C18 | C19 | H17 | H19 | 120.0° | 120.0° |
| C18 | C19 | H18 | H19 | 120.0° | 120.0° |
| C19 | C18 | C20 | H20 | 0.1° | 0.2° |
| C18 | C17 | C16 | C23 | 0.4° | 0.3° |
| C18 | C17 | C16 | H16 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 180.0° | 179.9° |
| C17 | C18 | C19 | H17 | 89.8° | 90.0° |
| C17 | C18 | C19 | H18 | 30.3° | 150.0° |
| C17 | C18 | C19 | H19 | 150.3° | 30.0° |
| C17 | C18 | C20 | H20 | 179.6° | 179.8° |
| C23 | C16 | C17 | C15 | 179.6° | 179.8° |
| C23 | C16 | C15 | C13 | 135.7° | 90.3° |
| C23 | C16 | C15 | H14 | 103.4° | 149.8° |
| C23 | C16 | C15 | H15 | 14.9° | 29.8° |
| C23 | C16 | C17 | H16 | 179.6° | 179.8° |
| C17 | C16 | C15 | C13 | 44.7° | 89.9° |
| C17 | C16 | C15 | H14 | 76.1° | 30.0° |
| C17 | C16 | C15 | H15 | 165.5° | 150.0° |
| C17 | C16 | C23 | H24 | 179.9° | 180.0° |
| C16 | C15 | C13 | H14 | 120.8° | 119.9° |
| C16 | C15 | C13 | H15 | 120.8° | 120.1° |
| C16 | C15 | C13 | C14 | 39.5° | 65.0° |
| C16 | C15 | C13 | C12 | 165.1° | 175.0° |
| C16 | C15 | C13 | H10 | 77.6° | 55.1° |
| C16 | C15 | H14 | H15 | 117.4° | 120.0° |
| C15 | C16 | C17 | H16 | 0.0° | 0.0° |
| C15 | C16 | C23 | H24 | 0.3° | 0.2° |
| C15 | C13 | C14 | C12 | 125.7° | 120.0° |
| C15 | C13 | C14 | H10 | 117.1° | 120.1° |
| C15 | C13 | C12 | H10 | 117.3° | 120.0° |
| C15 | C13 | C12 | C10 | 8.4° | 175.0° |
| C15 | C13 | C12 | H8 | 112.0° | 65.0° |
| C15 | C13 | C12 | H9 | 128.7° | 55.0° |
| C15 | C13 | C14 | H11 | 180.0° | 59.9° |
| C15 | C13 | C14 | H12 | 60.0° | 60.0° |
| C15 | C13 | C14 | H13 | 60.0° | 180.0° |
| C13 | C15 | H14 | H15 | 117.5° | 120.1° |
| C14 | C13 | C12 | H10 | 117.2° | 120.0° |
| C14 | C13 | C12 | C10 | 133.9° | 65.0° |
| C14 | C13 | C12 | H8 | 13.6° | 55.0° |
| C14 | C13 | C12 | H9 | 105.7° | 175.0° |
| C13 | C14 | H11 | H12 | 120.0° | 119.9° |
| C13 | C14 | H11 | H13 | 120.0° | 120.1° |
| C13 | C14 | H12 | H13 | 120.0° | 120.0° |
| C14 | C13 | C15 | H14 | 160.3° | 55.0° |
| C14 | C13 | C15 | H15 | 81.3° | 175.0° |
| C01 | O02 | C03 | C04 | 85.2° | 0.3° |
| C01 | O02 | C03 | C08 | 95.5° | 180.0° |
| O02 | C01 | H1 | H2 | 120.0° | 120.0° |
| O02 | C01 | H1 | H3 | 120.0° | 120.0° |
| O02 | C01 | H2 | H3 | 120.0° | 120.0° |
| O02 | C03 | C04 | C08 | 179.2° | 179.7° |
| O02 | C03 | C04 | C05 | 179.8° | 179.7° |
| O02 | C03 | C08 | N09 | 1.0° | 0.3° |
| O02 | C03 | C08 | C07 | 179.9° | 179.7° |
| C03 | O02 | C01 | H1 | 180.0° | 60.0° |
| C03 | O02 | C01 | H2 | 60.0° | 60.0° |
| C03 | O02 | C01 | H3 | 60.0° | 179.9° |
| O02 | C03 | C04 | H4 | 0.2° | 0.3° |
| C13 | C12 | C10 | O11 | 93.4° | 0.0° |
| C13 | C12 | C10 | H8 | 120.4° | 120.0° |
| C13 | C12 | C10 | H9 | 120.4° | 120.0° |
| C13 | C12 | C10 | N09 | 86.6° | 180.0° |
| C13 | C12 | H8 | H9 | 118.9° | 120.0° |
| C12 | C13 | C14 | H11 | 54.3° | 60.0° |
| C12 | C13 | C14 | H12 | 65.7° | 180.0° |
| C12 | C13 | C14 | H13 | 174.3° | 60.1° |
| C12 | C13 | C15 | H14 | 74.0° | 65.0° |
| C12 | C13 | C15 | H15 | 44.3° | 55.0° |
| C03 | C04 | C05 | H4 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.2° | 0.1° |
| C04 | C03 | C08 | N09 | 179.8° | 179.9° |
| C04 | C03 | C08 | C07 | 0.6° | 0.1° |
| C03 | C04 | C05 | H5 | 179.8° | 180.0° |
| C05 | C04 | C03 | C08 | 0.5° | 0.0° |
| C04 | C05 | C06 | H5 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 0.0° | 0.1° |
| C04 | C05 | C06 | H6 | 179.9° | 179.9° |
| C03 | C08 | N09 | C10 | 115.1° | 155.2° |
| C03 | C08 | N09 | C07 | 179.2° | 180.0° |
| C03 | C08 | C07 | C06 | 0.4° | 0.1° |
| C08 | C03 | C04 | H4 | 179.5° | 180.0° |
| C03 | C08 | C07 | H7 | 179.5° | 180.0° |
| C03 | C08 | N09 | H25 | 64.9° | 24.8° |
| O11 | C10 | C12 | N09 | 180.0° | 180.0° |
| O11 | C10 | N09 | C08 | 0.5° | 5.6° |
| O11 | C10 | C12 | H8 | 27.0° | 120.0° |
| O11 | C10 | C12 | H9 | 146.2° | 120.0° |
| O11 | C10 | N09 | H25 | 179.5° | 174.4° |
| C12 | C10 | N09 | C08 | 179.5° | 174.5° |
| C10 | C12 | H8 | H9 | 118.9° | 119.9° |
| C10 | C12 | C13 | H10 | 108.9° | 55.0° |
| C12 | C10 | N09 | H25 | 0.5° | 5.5° |
| C10 | N09 | C08 | H25 | 180.0° | 180.0° |
| C10 | N09 | C08 | C07 | 65.7° | 24.8° |
| N09 | C10 | C12 | H8 | 153.0° | 60.0° |
| N09 | C10 | C12 | H9 | 33.8° | 60.0° |
| C05 | C06 | C07 | C08 | 0.1° | 0.1° |
| C05 | C06 | C07 | H6 | 180.0° | 179.8° |
| C06 | C05 | C04 | H4 | 179.8° | 179.9° |
| C05 | C06 | C07 | H7 | 179.8° | 179.9° |
| N09 | C08 | C07 | C06 | 179.6° | 179.9° |
| N09 | C08 | C07 | H7 | 0.4° | 0.0° |
| C08 | C07 | C06 | H7 | 180.0° | 179.9° |
| C08 | C07 | C06 | H6 | 179.8° | 179.9° |
| C07 | C08 | N09 | H25 | 114.2° | 155.2° |
| C07 | C06 | C05 | H5 | 180.0° | 179.9° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C04 | C05 | H5 | 0.2° | 0.0° |
| H5 | C05 | C06 | H6 | 0.1° | 0.1° |
| H6 | C06 | C07 | H7 | 0.2° | 0.1° |
| H8 | C12 | C13 | H10 | 130.7° | 175.0° |
| H9 | C12 | C13 | H10 | 11.4° | 65.0° |
| H10 | C13 | C14 | H11 | 62.9° | 180.0° |
| H10 | C13 | C14 | H12 | 177.1° | 60.0° |
| H10 | C13 | C14 | H13 | 57.1° | 59.9° |
| H10 | C13 | C15 | H14 | 43.2° | 175.0° |
| H10 | C13 | C15 | H15 | 161.6° | 65.0° |
| H11 | C14 | H12 | H13 | 120.0° | 120.1° |
| H17 | C19 | H18 | H19 | 120.0° | 120.0° |
| H21 | C22 | H22 | H23 | 120.0° | 119.9° |
