9DL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | doub | 1.38Å | 1.42Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.44Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| O08 | C07 | doub | 1.21Å | 1.14Å | |
| C15 | N14 | sing | 1.40Å | 1.52Å | |
| C15 | C20 | doub | 1.39Å | 1.43Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.44Å | Aromatic |
| N14 | C12 | sing | 1.35Å | 1.51Å | |
| C01 | N02 | sing | 1.47Å | 1.43Å | |
| C07 | C06 | sing | 1.51Å | 1.57Å | |
| C07 | N09 | sing | 1.35Å | 1.38Å | |
| C06 | C05 | sing | 1.53Å | 1.55Å | |
| O10 | N09 | sing | 1.42Å | 1.43Å | |
| C12 | C11 | sing | 1.51Å | 1.50Å | |
| C12 | O13 | doub | 1.21Å | 1.17Å | |
| C11 | N02 | sing | 1.47Å | 1.53Å | |
| C04 | C05 | sing | 1.53Å | 1.57Å | |
| C04 | C03 | sing | 1.53Å | 1.54Å | |
| N02 | C03 | sing | 1.47Å | 1.52Å | |
| C17 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | 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 | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| C05 | H11 | sing | 1.09Å | 1.10Å | |
| C06 | H12 | sing | 1.09Å | 1.10Å | |
| C06 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| N09 | H20 | sing | 0.97Å | 1.00Å | |
| N14 | H21 | sing | 0.97Å | 1.00Å | |
| O10 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C17 | C18 | 120.2° | 120.0° |
| C17 | C16 | C15 | 120.5° | 120.0° |
| C16 | C17 | H1 | 119.9° | 120.0° |
| C17 | C16 | H16 | 119.8° | 119.9° |
| C17 | C18 | C19 | 119.8° | 120.1° |
| C18 | C17 | H1 | 119.9° | 119.9° |
| C17 | C18 | H17 | 120.1° | 119.9° |
| C16 | C15 | N14 | 118.4° | 120.0° |
| C16 | C15 | C20 | 119.1° | 119.9° |
| C15 | C16 | H16 | 119.8° | 120.1° |
| C18 | C19 | C20 | 120.0° | 120.1° |
| C19 | C18 | H17 | 120.1° | 119.9° |
| C18 | C19 | H18 | 120.0° | 119.9° |
| O08 | C07 | C06 | 119.8° | 120.0° |
| O08 | C07 | N09 | 119.8° | 120.0° |
| N14 | C15 | C20 | 122.6° | 120.1° |
| C15 | N14 | C12 | 128.5° | 120.0° |
| C15 | N14 | H21 | 115.7° | 120.0° |
| C15 | C20 | C19 | 120.6° | 119.9° |
| C15 | C20 | H2 | 119.7° | 120.0° |
| C19 | C20 | H2 | 119.7° | 120.1° |
| C20 | C19 | H18 | 120.0° | 120.0° |
| N14 | C12 | C11 | 118.9° | 120.0° |
| N14 | C12 | O13 | 122.3° | 120.0° |
| C12 | N14 | H21 | 115.7° | 120.0° |
| C01 | N02 | C11 | 110.4° | 111.0° |
| C01 | N02 | C03 | 109.5° | 111.0° |
| N02 | C01 | H3 | 109.5° | 109.5° |
| N02 | C01 | H4 | 109.4° | 109.5° |
| N02 | C01 | H5 | 109.5° | 109.5° |
| C06 | C07 | N09 | 120.5° | 120.0° |
| C07 | C06 | C05 | 113.3° | 109.4° |
| C07 | C06 | H12 | 108.5° | 109.5° |
| C07 | C06 | H13 | 108.5° | 109.5° |
| C07 | N09 | O10 | 118.6° | 120.0° |
| C07 | N09 | H20 | 120.7° | 119.9° |
| C06 | C05 | C04 | 106.3° | 109.5° |
| C06 | C05 | H10 | 110.3° | 109.5° |
| C06 | C05 | H11 | 110.3° | 109.5° |
| C05 | C06 | H12 | 108.5° | 109.5° |
| C05 | C06 | H13 | 108.5° | 109.5° |
| O10 | N09 | H20 | 120.7° | 120.1° |
| N09 | O10 | H22 | 109.5° | 114.0° |
| C11 | C12 | O13 | 118.8° | 120.0° |
| C12 | C11 | N02 | 112.3° | 109.4° |
| C12 | C11 | H14 | 108.8° | 109.5° |
| C12 | C11 | H15 | 108.8° | 109.5° |
| C11 | N02 | C03 | 110.6° | 111.0° |
| N02 | C11 | H14 | 108.8° | 109.5° |
| N02 | C11 | H15 | 108.7° | 109.5° |
| C05 | C04 | C03 | 113.8° | 109.5° |
| C05 | C04 | H8 | 108.4° | 109.5° |
| C05 | C04 | H9 | 108.4° | 109.5° |
| C04 | C05 | H10 | 110.3° | 109.4° |
| C04 | C05 | H11 | 110.3° | 109.4° |
| C04 | C03 | N02 | 111.8° | 109.5° |
| C04 | C03 | H6 | 108.9° | 109.5° |
| C04 | C03 | H7 | 108.9° | 109.5° |
| C03 | C04 | H8 | 108.4° | 109.4° |
| C03 | C04 | H9 | 108.4° | 109.5° |
| N02 | C03 | H6 | 108.9° | 109.5° |
| N02 | C03 | H7 | 108.9° | 109.4° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H6 | C03 | H7 | 109.5° | 109.5° |
| H8 | C04 | H9 | 109.4° | 109.4° |
| H10 | C05 | H11 | 109.5° | 109.5° |
| H12 | C06 | H13 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C17 | C18 | H1 | 180.0° | 179.9° |
| C17 | C16 | C15 | H16 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.0° | 0.3° |
| C17 | C16 | C15 | N14 | 180.0° | 180.0° |
| C17 | C16 | C15 | C20 | 0.2° | 0.3° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 0.0° | 0.0° |
| C17 | C18 | C19 | H17 | 180.0° | 179.7° |
| C17 | C18 | C19 | C20 | 0.2° | 0.3° |
| C18 | C17 | C16 | H16 | 180.0° | 180.0° |
| C17 | C18 | C19 | H18 | 179.8° | 180.0° |
| C16 | C15 | N14 | C20 | 179.8° | 179.7° |
| C16 | C15 | C20 | C19 | 0.4° | 0.3° |
| C16 | C15 | N14 | C12 | 167.4° | 147.0° |
| C15 | C16 | C17 | H1 | 180.0° | 180.0° |
| C16 | C15 | C20 | H2 | 179.6° | 179.8° |
| C16 | C15 | N14 | H21 | 12.6° | 33.0° |
| C18 | C19 | C20 | C15 | 0.4° | 0.0° |
| C18 | C19 | C20 | H18 | 180.0° | 179.7° |
| C19 | C18 | C17 | H1 | 180.0° | 179.7° |
| C18 | C19 | C20 | H2 | 179.6° | 179.9° |
| O08 | C07 | C06 | N09 | 178.9° | 179.9° |
| O08 | C07 | C06 | C05 | 170.2° | 0.0° |
| O08 | C07 | N09 | O10 | 1.5° | 0.1° |
| O08 | C07 | C06 | H12 | 49.7° | 120.0° |
| O08 | C07 | C06 | H13 | 69.2° | 120.0° |
| O08 | C07 | N09 | H20 | 178.5° | 180.0° |
| N14 | C15 | C20 | C19 | 179.8° | 180.0° |
| C15 | N14 | C12 | H21 | 180.0° | 180.0° |
| C15 | N14 | C12 | C11 | 179.6° | 174.7° |
| C15 | N14 | C12 | O13 | 0.2° | 5.3° |
| N14 | C15 | C20 | H2 | 0.2° | 0.1° |
| N14 | C15 | C16 | H16 | 0.0° | 0.0° |
| C15 | C20 | C19 | H2 | 180.0° | 179.9° |
| C20 | C15 | N14 | C12 | 12.4° | 33.3° |
| C20 | C15 | C16 | H16 | 179.8° | 179.7° |
| C15 | C20 | C19 | H18 | 179.6° | 179.7° |
| C20 | C15 | N14 | H21 | 167.6° | 146.7° |
| C20 | C19 | C18 | H17 | 179.8° | 180.0° |
| N14 | C12 | C11 | O13 | 179.4° | 180.0° |
| N14 | C12 | C11 | N02 | 63.9° | 180.0° |
| N14 | C12 | C11 | H14 | 56.5° | 60.0° |
| N14 | C12 | C11 | H15 | 175.7° | 60.0° |
| C01 | N02 | C11 | C12 | 83.8° | 66.0° |
| C01 | N02 | C11 | C03 | 121.3° | 124.0° |
| C01 | N02 | C03 | C04 | 27.0° | 66.0° |
| N02 | C01 | H3 | H4 | 120.0° | 120.1° |
| N02 | C01 | H3 | H5 | 120.0° | 120.0° |
| N02 | C01 | H4 | H5 | 120.0° | 120.0° |
| C01 | N02 | C03 | H6 | 93.3° | 174.0° |
| C01 | N02 | C03 | H7 | 147.4° | 54.0° |
| C01 | N02 | C11 | H14 | 36.7° | 54.0° |
| C01 | N02 | C11 | H15 | 155.8° | 174.0° |
| C07 | C06 | C05 | H12 | 120.5° | 120.0° |
| C07 | C06 | C05 | H13 | 120.6° | 120.0° |
| C06 | C07 | N09 | O10 | 179.7° | 180.0° |
| C07 | C06 | C05 | C04 | 123.7° | 180.0° |
| C07 | C06 | C05 | H10 | 116.8° | 60.0° |
| C07 | C06 | C05 | H11 | 4.2° | 60.0° |
| C07 | C06 | H12 | H13 | 118.2° | 120.0° |
| C06 | C07 | N09 | H20 | 0.3° | 0.1° |
| N09 | C07 | C06 | C05 | 8.6° | 179.9° |
| C07 | N09 | O10 | H20 | 180.0° | 179.9° |
| N09 | C07 | C06 | H12 | 129.2° | 60.0° |
| N09 | C07 | C06 | H13 | 112.0° | 60.1° |
| C07 | N09 | O10 | H22 | 0.7° | 179.9° |
| C06 | C05 | C04 | H10 | 119.5° | 120.0° |
| C06 | C05 | C04 | H11 | 119.5° | 120.0° |
| C06 | C05 | C04 | C03 | 129.6° | 180.0° |
| C06 | C05 | C04 | H8 | 109.7° | 60.0° |
| C06 | C05 | C04 | H9 | 8.9° | 59.9° |
| C06 | C05 | H10 | H11 | 121.5° | 120.1° |
| C05 | C06 | H12 | H13 | 118.3° | 120.0° |
| C12 | C11 | N02 | H14 | 120.4° | 120.0° |
| C12 | C11 | N02 | H15 | 120.4° | 120.0° |
| C12 | C11 | N02 | C03 | 154.9° | 169.9° |
| C12 | C11 | H14 | H15 | 118.7° | 120.0° |
| C11 | C12 | N14 | H21 | 0.4° | 5.3° |
| O13 | C12 | C11 | N02 | 116.7° | 0.0° |
| O13 | C12 | C11 | H14 | 122.9° | 120.0° |
| O13 | C12 | C11 | H15 | 3.7° | 120.0° |
| O13 | C12 | N14 | H21 | 179.8° | 174.7° |
| C11 | N02 | C03 | C04 | 94.8° | 170.0° |
| C11 | N02 | C01 | H3 | 180.0° | 60.0° |
| C11 | N02 | C01 | H4 | 60.0° | 180.0° |
| C11 | N02 | C01 | H5 | 60.0° | 60.0° |
| C11 | N02 | C03 | H6 | 144.8° | 50.0° |
| C11 | N02 | C03 | H7 | 25.5° | 70.0° |
| N02 | C11 | H14 | H15 | 118.7° | 120.0° |
| C05 | C04 | C03 | H8 | 120.6° | 120.0° |
| C05 | C04 | C03 | H9 | 120.7° | 120.1° |
| C05 | C04 | C03 | N02 | 134.9° | 180.0° |
| C05 | C04 | C03 | H6 | 14.6° | 60.0° |
| C05 | C04 | C03 | H7 | 104.8° | 60.1° |
| C05 | C04 | H8 | H9 | 118.0° | 120.0° |
| C04 | C05 | H10 | H11 | 121.5° | 119.9° |
| C04 | C05 | C06 | H12 | 3.2° | 60.0° |
| C04 | C05 | C06 | H13 | 115.7° | 60.0° |
| C04 | C03 | N02 | H6 | 120.3° | 120.1° |
| C04 | C03 | N02 | H7 | 120.3° | 119.9° |
| C04 | C03 | H6 | H7 | 118.9° | 120.0° |
| C03 | C04 | H8 | H9 | 118.0° | 120.0° |
| C03 | C04 | C05 | H10 | 10.1° | 60.0° |
| C03 | C04 | C05 | H11 | 110.9° | 60.0° |
| C03 | N02 | C01 | H3 | 58.0° | 64.0° |
| C03 | N02 | C01 | H4 | 178.0° | 56.0° |
| C03 | N02 | C01 | H5 | 62.0° | 176.0° |
| N02 | C03 | H6 | H7 | 118.9° | 119.9° |
| N02 | C03 | C04 | H8 | 104.4° | 60.0° |
| N02 | C03 | C04 | H9 | 14.2° | 59.9° |
| C03 | N02 | C11 | H14 | 84.7° | 70.1° |
| C03 | N02 | C11 | H15 | 34.5° | 49.9° |
| H1 | C17 | C16 | H16 | 0.0° | 0.1° |
| H1 | C17 | C18 | H17 | 0.0° | 0.0° |
| H2 | C20 | C19 | H18 | 0.4° | 0.2° |
| H3 | C01 | H4 | H5 | 120.0° | 120.0° |
| H6 | C03 | C04 | H8 | 135.2° | 60.0° |
| H6 | C03 | C04 | H9 | 106.1° | 179.9° |
| H7 | C03 | C04 | H8 | 15.9° | 179.9° |
| H7 | C03 | C04 | H9 | 134.6° | 60.0° |
| H8 | C04 | C05 | H10 | 130.7° | 180.0° |
| H8 | C04 | C05 | H11 | 9.7° | 60.0° |
| H9 | C04 | C05 | H10 | 110.6° | 60.1° |
| H9 | C04 | C05 | H11 | 128.4° | 180.0° |
| H10 | C05 | C06 | H12 | 122.7° | 180.0° |
| H10 | C05 | C06 | H13 | 3.8° | 60.0° |
| H11 | C05 | C06 | H12 | 116.3° | 60.0° |
| H11 | C05 | C06 | H13 | 124.8° | 180.0° |
| H17 | C18 | C19 | H18 | 0.2° | 0.3° |
| H20 | N09 | O10 | H22 | 179.3° | 0.0° |
