9A9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C20 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | C13 | sing | 1.48Å | 1.55Å | |
| C13 | N12 | sing | 1.35Å | 1.47Å | |
| C13 | O14 | doub | 1.22Å | 1.19Å | |
| N12 | C11 | sing | 1.47Å | 1.47Å | |
| O07 | C06 | doub | 1.21Å | 1.19Å | |
| C01 | N02 | sing | 1.47Å | 1.45Å | |
| O09 | N08 | sing | 1.42Å | 1.38Å | |
| C06 | N08 | sing | 1.35Å | 1.43Å | |
| C06 | C05 | sing | 1.51Å | 1.53Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C04 | C05 | sing | 1.53Å | 1.53Å | |
| C04 | C03 | sing | 1.53Å | 1.53Å | |
| N02 | C10 | sing | 1.47Å | 1.45Å | |
| N02 | C03 | sing | 1.47Å | 1.46Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| N12 | H3 | sing | 0.97Å | 1.00Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H9 | sing | 1.09Å | 1.10Å | |
| C03 | H10 | sing | 1.09Å | 1.10Å | |
| C04 | H11 | sing | 1.09Å | 1.10Å | |
| C04 | H12 | sing | 1.09Å | 1.10Å | |
| C05 | H13 | sing | 1.09Å | 1.10Å | |
| C05 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| N08 | H21 | sing | 0.97Å | 1.00Å | |
| O09 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C18 | C19 | 119.6° | 120.3° |
| C18 | C17 | C16 | 119.2° | 120.1° |
| C18 | C17 | H4 | 120.4° | 119.9° |
| C17 | C18 | H18 | 120.2° | 119.8° |
| C18 | C19 | C20 | 120.8° | 120.1° |
| C19 | C18 | H18 | 120.2° | 119.9° |
| C18 | C19 | H19 | 119.6° | 119.9° |
| C17 | C16 | C15 | 122.0° | 119.8° |
| C16 | C17 | H4 | 120.4° | 119.9° |
| C17 | C16 | H17 | 119.0° | 120.1° |
| C19 | C20 | C15 | 120.1° | 119.8° |
| C19 | C20 | H5 | 120.0° | 120.1° |
| C20 | C19 | H19 | 119.6° | 119.9° |
| C16 | C15 | C20 | 118.3° | 119.8° |
| C16 | C15 | C13 | 120.4° | 120.1° |
| C15 | C16 | H17 | 119.0° | 120.1° |
| C20 | C15 | C13 | 121.3° | 120.1° |
| C15 | C20 | H5 | 119.9° | 120.1° |
| C15 | C13 | N12 | 121.9° | 120.0° |
| C15 | C13 | O14 | 118.9° | 120.0° |
| N12 | C13 | O14 | 119.2° | 120.0° |
| C13 | N12 | C11 | 123.4° | 120.0° |
| C13 | N12 | H3 | 118.3° | 120.0° |
| N12 | C11 | C10 | 114.3° | 109.5° |
| C11 | N12 | H3 | 118.3° | 120.0° |
| N12 | C11 | H15 | 108.2° | 109.5° |
| N12 | C11 | H16 | 108.2° | 109.5° |
| O07 | C06 | N08 | 118.0° | 120.1° |
| O07 | C06 | C05 | 124.9° | 119.9° |
| C01 | N02 | C10 | 109.9° | 111.0° |
| C01 | N02 | C03 | 113.3° | 111.0° |
| N02 | C01 | H6 | 109.5° | 109.5° |
| N02 | C01 | H7 | 109.5° | 109.5° |
| N02 | C01 | H8 | 109.5° | 109.4° |
| O09 | N08 | C06 | 120.3° | 120.0° |
| O09 | N08 | H21 | 119.9° | 120.0° |
| N08 | O09 | H22 | 109.5° | 113.9° |
| N08 | C06 | C05 | 117.1° | 120.0° |
| C06 | N08 | H21 | 119.8° | 120.0° |
| C06 | C05 | C04 | 114.2° | 109.5° |
| C06 | C05 | H13 | 108.3° | 109.5° |
| C06 | C05 | H14 | 108.3° | 109.4° |
| C11 | C10 | N02 | 111.0° | 109.5° |
| C11 | C10 | H1 | 109.1° | 109.4° |
| C11 | C10 | H2 | 109.1° | 109.5° |
| C10 | C11 | H15 | 108.2° | 109.5° |
| C10 | C11 | H16 | 108.2° | 109.5° |
| C05 | C04 | C03 | 112.6° | 109.5° |
| C05 | C04 | H11 | 108.7° | 109.5° |
| C05 | C04 | H12 | 108.7° | 109.5° |
| C04 | C05 | H13 | 108.3° | 109.5° |
| C04 | C05 | H14 | 108.3° | 109.5° |
| C04 | C03 | N02 | 113.8° | 109.5° |
| C04 | C03 | H9 | 108.4° | 109.5° |
| C04 | C03 | H10 | 108.4° | 109.5° |
| C03 | C04 | H11 | 108.7° | 109.5° |
| C03 | C04 | H12 | 108.7° | 109.4° |
| C10 | N02 | C03 | 112.9° | 111.0° |
| N02 | C10 | H1 | 109.1° | 109.5° |
| N02 | C10 | H2 | 109.1° | 109.5° |
| N02 | C03 | H9 | 108.4° | 109.4° |
| N02 | C03 | H10 | 108.4° | 109.5° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H6 | C01 | H7 | 109.4° | 109.5° |
| H6 | C01 | H8 | 109.5° | 109.4° |
| H7 | C01 | H8 | 109.5° | 109.5° |
| H9 | C03 | H10 | 109.5° | 109.5° |
| H11 | C04 | H12 | 109.5° | 109.5° |
| H13 | C05 | H14 | 109.5° | 109.5° |
| H15 | C11 | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C18 | C19 | H18 | 180.0° | 179.8° |
| C18 | C17 | C16 | H4 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.3° | 0.3° |
| C18 | C17 | C16 | C15 | 0.6° | 0.0° |
| C18 | C17 | C16 | H17 | 179.4° | 179.9° |
| C17 | C18 | C19 | H19 | 179.6° | 179.9° |
| C19 | C18 | C17 | C16 | 0.8° | 0.2° |
| C18 | C19 | C20 | H19 | 180.0° | 179.7° |
| C18 | C19 | C20 | C15 | 0.3° | 0.0° |
| C19 | C18 | C17 | H4 | 179.3° | 179.7° |
| C18 | C19 | C20 | H5 | 179.8° | 180.0° |
| C17 | C16 | C15 | H17 | 180.0° | 180.0° |
| C17 | C16 | C15 | C20 | 0.0° | 0.3° |
| C17 | C16 | C15 | C13 | 178.7° | 180.0° |
| C16 | C17 | C18 | H18 | 179.3° | 180.0° |
| C19 | C20 | C15 | C16 | 0.4° | 0.2° |
| C19 | C20 | C15 | H5 | 180.0° | 180.0° |
| C19 | C20 | C15 | C13 | 179.2° | 180.0° |
| C20 | C19 | C18 | H18 | 179.7° | 180.0° |
| C16 | C15 | C20 | C13 | 178.7° | 179.7° |
| C16 | C15 | C13 | N12 | 64.3° | 0.3° |
| C16 | C15 | C13 | O14 | 114.8° | 179.8° |
| C15 | C16 | C17 | H4 | 179.4° | 180.0° |
| C16 | C15 | C20 | H5 | 179.6° | 179.8° |
| C20 | C15 | C13 | N12 | 116.9° | 180.0° |
| C20 | C15 | C13 | O14 | 63.9° | 0.0° |
| C20 | C15 | C16 | H17 | 180.0° | 179.7° |
| C15 | C20 | C19 | H19 | 179.8° | 179.7° |
| C15 | C13 | N12 | O14 | 179.2° | 179.9° |
| C15 | C13 | N12 | C11 | 179.1° | 180.0° |
| C15 | C13 | N12 | H3 | 0.9° | 0.1° |
| C13 | C15 | C20 | H5 | 0.9° | 0.0° |
| C13 | C15 | C16 | H17 | 1.2° | 0.0° |
| C13 | N12 | C11 | H3 | 180.0° | 179.9° |
| C13 | N12 | C11 | C10 | 108.9° | 180.0° |
| C13 | N12 | C11 | H15 | 130.4° | 60.0° |
| C13 | N12 | C11 | H16 | 11.8° | 60.0° |
| O14 | C13 | N12 | C11 | 0.0° | 0.1° |
| O14 | C13 | N12 | H3 | 179.9° | 180.0° |
| N12 | C11 | C10 | H15 | 120.7° | 120.0° |
| N12 | C11 | C10 | H16 | 120.7° | 120.1° |
| N12 | C11 | C10 | N02 | 88.5° | 180.0° |
| N12 | C11 | C10 | H1 | 151.3° | 60.0° |
| N12 | C11 | C10 | H2 | 31.8° | 60.0° |
| N12 | C11 | H15 | H16 | 117.8° | 120.0° |
| O07 | C06 | N08 | O09 | 0.4° | 0.0° |
| O07 | C06 | N08 | C05 | 179.5° | 180.0° |
| O07 | C06 | C05 | C04 | 46.4° | 0.0° |
| O07 | C06 | C05 | H13 | 74.3° | 120.0° |
| O07 | C06 | C05 | H14 | 167.1° | 120.0° |
| O07 | C06 | N08 | H21 | 179.6° | 180.0° |
| C01 | N02 | C10 | C11 | 70.7° | 66.1° |
| C01 | N02 | C03 | C04 | 9.6° | 66.1° |
| C01 | N02 | C10 | C03 | 127.5° | 123.9° |
| C01 | N02 | C10 | H1 | 169.1° | 53.9° |
| C01 | N02 | C10 | H2 | 49.5° | 173.9° |
| N02 | C01 | H6 | H7 | 120.0° | 120.0° |
| N02 | C01 | H6 | H8 | 120.0° | 119.9° |
| N02 | C01 | H7 | H8 | 120.0° | 120.0° |
| C01 | N02 | C03 | H9 | 130.2° | 173.9° |
| C01 | N02 | C03 | H10 | 111.0° | 54.0° |
| O09 | N08 | C06 | H21 | 180.0° | 180.0° |
| O09 | N08 | C06 | C05 | 179.9° | 180.0° |
| N08 | C06 | C05 | C04 | 133.1° | 180.0° |
| N08 | C06 | C05 | H13 | 106.2° | 59.9° |
| N08 | C06 | C05 | H14 | 12.4° | 60.0° |
| C06 | N08 | O09 | H22 | 0.2° | 180.0° |
| C06 | C05 | C04 | H13 | 120.7° | 120.0° |
| C06 | C05 | C04 | H14 | 120.7° | 119.9° |
| C06 | C05 | C04 | C03 | 151.7° | 180.0° |
| C06 | C05 | C04 | H11 | 31.2° | 59.9° |
| C06 | C05 | C04 | H12 | 87.9° | 60.1° |
| C06 | C05 | H13 | H14 | 117.8° | 119.9° |
| C05 | C06 | N08 | H21 | 0.1° | 0.0° |
| C11 | C10 | N02 | H1 | 120.2° | 120.0° |
| C11 | C10 | N02 | H2 | 120.2° | 120.0° |
| C11 | C10 | N02 | C03 | 56.8° | 170.0° |
| C11 | C10 | H1 | H2 | 119.3° | 120.0° |
| C10 | C11 | N12 | H3 | 71.1° | 0.1° |
| C10 | C11 | H15 | H16 | 117.8° | 120.0° |
| C05 | C04 | C03 | H11 | 120.5° | 120.1° |
| C05 | C04 | C03 | H12 | 120.5° | 120.0° |
| C05 | C04 | C03 | N02 | 137.5° | 180.0° |
| C05 | C04 | C03 | H9 | 16.8° | 60.1° |
| C05 | C04 | C03 | H10 | 101.9° | 60.0° |
| C05 | C04 | H11 | H12 | 118.6° | 120.0° |
| C04 | C05 | H13 | H14 | 117.8° | 120.0° |
| C04 | C03 | N02 | C10 | 135.3° | 170.0° |
| C04 | C03 | N02 | H9 | 120.6° | 120.0° |
| C04 | C03 | N02 | H10 | 120.6° | 120.0° |
| C04 | C03 | H9 | H10 | 118.0° | 120.1° |
| C03 | C04 | H11 | H12 | 118.6° | 120.0° |
| C03 | C04 | C05 | H13 | 87.7° | 60.0° |
| C03 | C04 | C05 | H14 | 30.9° | 60.0° |
| N02 | C10 | H1 | H2 | 119.3° | 120.0° |
| C10 | N02 | C01 | H6 | 180.0° | 60.0° |
| C10 | N02 | C01 | H7 | 60.0° | 180.0° |
| C10 | N02 | C01 | H8 | 60.0° | 60.0° |
| C10 | N02 | C03 | H9 | 104.1° | 50.0° |
| C10 | N02 | C03 | H10 | 14.7° | 70.0° |
| N02 | C10 | C11 | H15 | 32.2° | 60.0° |
| N02 | C10 | C11 | H16 | 150.8° | 60.0° |
| C03 | N02 | C10 | H1 | 63.4° | 70.0° |
| C03 | N02 | C10 | H2 | 177.1° | 50.0° |
| C03 | N02 | C01 | H6 | 52.7° | 64.0° |
| C03 | N02 | C01 | H7 | 172.7° | 56.1° |
| C03 | N02 | C01 | H8 | 67.3° | 176.1° |
| N02 | C03 | H9 | H10 | 118.1° | 120.0° |
| N02 | C03 | C04 | H11 | 102.0° | 60.0° |
| N02 | C03 | C04 | H12 | 17.1° | 60.0° |
| H1 | C10 | C11 | H15 | 88.0° | 60.0° |
| H1 | C10 | C11 | H16 | 30.6° | 180.0° |
| H2 | C10 | C11 | H15 | 152.5° | 180.0° |
| H2 | C10 | C11 | H16 | 88.9° | 60.0° |
| H3 | N12 | C11 | H15 | 49.6° | 120.1° |
| H3 | N12 | C11 | H16 | 168.2° | 120.0° |
| H4 | C17 | C16 | H17 | 0.6° | 0.0° |
| H4 | C17 | C18 | H18 | 0.7° | 0.1° |
| H5 | C20 | C19 | H19 | 0.2° | 0.3° |
| H6 | C01 | H7 | H8 | 120.0° | 120.0° |
| H9 | C03 | C04 | H11 | 137.3° | 60.0° |
| H9 | C03 | C04 | H12 | 103.6° | 180.0° |
| H10 | C03 | C04 | H11 | 18.6° | 180.0° |
| H10 | C03 | C04 | H12 | 137.7° | 60.0° |
| H11 | C04 | C05 | H13 | 151.9° | 180.0° |
| H11 | C04 | C05 | H14 | 89.5° | 60.0° |
| H12 | C04 | C05 | H13 | 32.8° | 60.0° |
| H12 | C04 | C05 | H14 | 151.4° | NaN° |
| H18 | C18 | C19 | H19 | 0.3° | 0.3° |
| H21 | N08 | O09 | H22 | 179.8° | 0.0° |
