9IG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O09 | C10 | sing | 1.43Å | 1.41Å | |
| O09 | C05 | sing | 1.36Å | 1.37Å | |
| C05 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.39Å | 1.40Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.51Å | 1.52Å | |
| C02 | C01 | sing | 1.53Å | 1.54Å | |
| C02 | N11 | sing | 1.47Å | 1.50Å | |
| N11 | C12 | sing | 1.47Å | 1.49Å | |
| C12 | C13 | sing | 1.53Å | 1.56Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.51Å | |
| C15 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | CL21 | sing | 1.74Å | 1.73Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C19 | H8 | sing | 1.08Å | 1.08Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C01 | H11 | sing | 1.09Å | 1.10Å | |
| C02 | H12 | sing | 1.09Å | 1.10Å | |
| C04 | H13 | sing | 1.08Å | 1.08Å | |
| C06 | H14 | sing | 1.08Å | 1.08Å | |
| C07 | H15 | sing | 1.08Å | 1.08Å | |
| C08 | H16 | sing | 1.08Å | 1.08Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| N11 | H22 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | O09 | C05 | 114.0° | 117.0° |
| O09 | C10 | H17 | 109.5° | 109.5° |
| O09 | C10 | H18 | 109.4° | 109.5° |
| O09 | C10 | H19 | 109.5° | 109.4° |
| O09 | C05 | C06 | 120.9° | 120.1° |
| O09 | C05 | C04 | 117.1° | 120.0° |
| C06 | C05 | C04 | 122.0° | 119.9° |
| C05 | C06 | C07 | 117.7° | 120.0° |
| C05 | C06 | H14 | 121.1° | 120.0° |
| C05 | C04 | C03 | 119.8° | 119.9° |
| C05 | C04 | H13 | 120.1° | 120.0° |
| C06 | C07 | C08 | 121.1° | 120.0° |
| C07 | C06 | H14 | 121.2° | 120.0° |
| C06 | C07 | H15 | 119.5° | 120.0° |
| C04 | C03 | C08 | 118.4° | 120.1° |
| C04 | C03 | C02 | 120.2° | 120.0° |
| C03 | C04 | H13 | 120.1° | 120.0° |
| C07 | C08 | C03 | 121.0° | 120.1° |
| C08 | C07 | H15 | 119.4° | 120.0° |
| C07 | C08 | H16 | 119.5° | 120.0° |
| C08 | C03 | C02 | 121.3° | 120.0° |
| C03 | C08 | H16 | 119.5° | 119.9° |
| C03 | C02 | C01 | 110.5° | 109.5° |
| C03 | C02 | N11 | 111.7° | 109.5° |
| C03 | C02 | H12 | 108.7° | 109.4° |
| C01 | C02 | N11 | 108.4° | 109.5° |
| C02 | C01 | H9 | 109.5° | 109.5° |
| C02 | C01 | H10 | 109.5° | 109.5° |
| C02 | C01 | H11 | 109.5° | 109.5° |
| C01 | C02 | H12 | 108.5° | 109.5° |
| C02 | N11 | C12 | 115.7° | 111.0° |
| N11 | C02 | H12 | 109.0° | 109.5° |
| C02 | N11 | H22 | 107.9° | 111.0° |
| N11 | C12 | C13 | 113.2° | 109.4° |
| N11 | C12 | H20 | 108.5° | 109.4° |
| N11 | C12 | H21 | 108.5° | 109.5° |
| C12 | N11 | H22 | 107.9° | 111.0° |
| C12 | C13 | C14 | 114.9° | 109.5° |
| C12 | C13 | H1 | 108.1° | 109.5° |
| C12 | C13 | H2 | 108.1° | 109.5° |
| C13 | C12 | H20 | 108.5° | 109.5° |
| C13 | C12 | H21 | 108.5° | 109.5° |
| C13 | C14 | C15 | 115.6° | 109.5° |
| C14 | C13 | H1 | 108.1° | 109.4° |
| C14 | C13 | H2 | 108.1° | 109.4° |
| C13 | C14 | H3 | 107.9° | 109.4° |
| C13 | C14 | H4 | 107.9° | 109.5° |
| C17 | C16 | C15 | 121.9° | 120.0° |
| C16 | C17 | C18 | 120.8° | 120.0° |
| C17 | C16 | H5 | 119.1° | 120.1° |
| C16 | C17 | H6 | 119.6° | 120.0° |
| C16 | C15 | C14 | 121.7° | 120.0° |
| C16 | C15 | C20 | 115.3° | 119.9° |
| C15 | C16 | H5 | 119.1° | 119.9° |
| C17 | C18 | C19 | 118.9° | 120.0° |
| C18 | C17 | H6 | 119.6° | 120.0° |
| C17 | C18 | H7 | 120.5° | 120.0° |
| C14 | C15 | C20 | 123.0° | 120.0° |
| C15 | C14 | H3 | 107.9° | 109.5° |
| C15 | C14 | H4 | 107.9° | 109.5° |
| C15 | C20 | C19 | 124.2° | 120.0° |
| C15 | C20 | CL21 | 120.7° | 120.0° |
| C18 | C19 | C20 | 118.9° | 120.0° |
| C19 | C18 | H7 | 120.5° | 120.0° |
| C18 | C19 | H8 | 120.5° | 120.0° |
| C19 | C20 | CL21 | 115.2° | 120.1° |
| C20 | C19 | H8 | 120.6° | 120.0° |
| H1 | C13 | H2 | 109.5° | 109.5° |
| H3 | C14 | H4 | 109.5° | 109.4° |
| H9 | C01 | H10 | 109.5° | 109.5° |
| H9 | C01 | H11 | 109.5° | 109.5° |
| H10 | C01 | H11 | 109.5° | 109.4° |
| H17 | C10 | H18 | 109.5° | 109.5° |
| H17 | C10 | H19 | 109.4° | 109.5° |
| H18 | C10 | H19 | 109.5° | 109.5° |
| H20 | C12 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | O09 | C05 | C06 | 130.5° | 0.0° |
| C10 | O09 | C05 | C04 | 49.6° | 180.0° |
| O09 | C10 | H17 | H18 | 120.0° | 120.0° |
| O09 | C10 | H17 | H19 | 120.0° | 120.0° |
| O09 | C10 | H18 | H19 | 120.0° | 120.0° |
| O09 | C05 | C06 | C04 | 180.0° | 180.0° |
| O09 | C05 | C06 | C07 | 179.9° | 180.0° |
| O09 | C05 | C04 | C03 | 179.9° | 180.0° |
| O09 | C05 | C04 | H13 | 0.1° | 0.0° |
| O09 | C05 | C06 | H14 | 0.1° | 0.1° |
| C05 | O09 | C10 | H17 | 180.0° | 180.0° |
| C05 | O09 | C10 | H18 | 60.0° | 60.0° |
| C05 | O09 | C10 | H19 | 60.0° | 60.0° |
| C05 | C06 | C07 | H14 | 180.0° | 179.9° |
| C06 | C05 | C04 | C03 | 0.1° | 0.0° |
| C05 | C06 | C07 | C08 | 0.1° | 0.0° |
| C06 | C05 | C04 | H13 | 179.9° | 180.0° |
| C05 | C06 | C07 | H15 | 179.9° | 180.0° |
| C04 | C05 | C06 | C07 | 0.1° | 0.0° |
| C05 | C04 | C03 | H13 | 180.0° | 180.0° |
| C05 | C04 | C03 | C08 | 0.1° | 0.0° |
| C05 | C04 | C03 | C02 | 179.9° | 179.7° |
| C04 | C05 | C06 | H14 | 179.9° | 179.9° |
| C06 | C07 | C08 | H15 | 180.0° | 180.0° |
| C06 | C07 | C08 | C03 | 0.1° | 0.0° |
| C06 | C07 | C08 | H16 | 179.9° | 179.7° |
| C04 | C03 | C08 | C07 | 0.0° | 0.1° |
| C04 | C03 | C08 | C02 | 180.0° | 179.7° |
| C04 | C03 | C02 | C01 | 125.7° | 100.3° |
| C04 | C03 | C02 | N11 | 113.5° | 139.7° |
| C04 | C03 | C02 | H12 | 6.7° | 19.7° |
| C04 | C03 | C08 | H16 | 180.0° | 179.7° |
| C07 | C08 | C03 | H16 | 180.0° | 179.8° |
| C07 | C08 | C03 | C02 | 180.0° | 179.7° |
| C08 | C07 | C06 | H14 | 180.0° | 179.9° |
| C08 | C03 | C02 | C01 | 54.4° | 80.0° |
| C08 | C03 | C02 | N11 | 66.4° | 40.0° |
| C08 | C03 | C02 | H12 | 173.3° | 160.0° |
| C08 | C03 | C04 | H13 | 179.9° | 180.0° |
| C03 | C08 | C07 | H15 | 179.9° | 179.9° |
| C03 | C02 | C01 | N11 | 122.7° | 120.0° |
| C03 | C02 | C01 | H12 | 119.0° | 120.0° |
| C03 | C02 | N11 | H12 | 120.1° | 120.0° |
| C03 | C02 | N11 | C12 | 116.2° | 155.0° |
| C03 | C02 | C01 | H9 | 180.0° | 180.0° |
| C03 | C02 | C01 | H10 | 60.0° | 60.0° |
| C03 | C02 | C01 | H11 | 60.0° | 60.0° |
| C02 | C03 | C04 | H13 | 0.1° | 0.3° |
| C02 | C03 | C08 | H16 | 0.0° | 0.1° |
| C03 | C02 | N11 | H22 | 122.9° | 81.1° |
| C01 | C02 | N11 | H12 | 117.9° | 120.0° |
| C01 | C02 | N11 | C12 | 121.8° | 85.0° |
| C02 | C01 | H9 | H10 | 120.0° | 120.0° |
| C02 | C01 | H9 | H11 | 120.0° | 120.0° |
| C02 | C01 | H10 | H11 | 120.0° | 120.0° |
| C01 | C02 | N11 | H22 | 0.9° | 38.9° |
| C02 | N11 | C12 | H22 | 120.9° | 123.9° |
| C02 | N11 | C12 | C13 | 170.1° | 180.0° |
| N11 | C02 | C01 | H9 | 57.2° | 60.0° |
| N11 | C02 | C01 | H10 | 177.3° | 180.0° |
| N11 | C02 | C01 | H11 | 62.8° | 60.0° |
| C02 | N11 | C12 | H20 | 49.6° | 60.0° |
| C02 | N11 | C12 | H21 | 69.3° | 60.0° |
| N11 | C12 | C13 | H20 | 120.5° | 119.9° |
| N11 | C12 | C13 | H21 | 120.6° | 120.0° |
| N11 | C12 | C13 | C14 | 160.6° | 180.0° |
| N11 | C12 | C13 | H1 | 39.8° | 60.0° |
| N11 | C12 | C13 | H2 | 78.6° | 60.1° |
| C12 | N11 | C02 | H12 | 3.9° | 35.0° |
| N11 | C12 | H20 | H21 | 118.3° | 120.0° |
| C12 | C13 | C14 | H1 | 120.8° | 120.0° |
| C12 | C13 | C14 | H2 | 120.8° | 120.0° |
| C12 | C13 | C14 | C15 | 134.6° | 180.0° |
| C12 | C13 | H1 | H2 | 117.5° | 120.1° |
| C12 | C13 | C14 | H3 | 13.7° | 60.0° |
| C12 | C13 | C14 | H4 | 104.5° | 59.9° |
| C13 | C12 | H20 | H21 | 118.3° | 120.0° |
| C13 | C12 | N11 | H22 | 69.0° | 56.1° |
| C13 | C14 | C15 | C16 | 78.4° | 94.7° |
| C13 | C14 | C15 | H3 | 120.9° | 120.0° |
| C13 | C14 | C15 | H4 | 120.9° | 120.0° |
| C13 | C14 | C15 | C20 | 101.8° | 85.0° |
| C14 | C13 | H1 | H2 | 117.5° | 119.9° |
| C13 | C14 | H3 | H4 | 117.2° | 119.9° |
| C14 | C13 | C12 | H20 | 78.8° | 60.0° |
| C14 | C13 | C12 | H21 | 40.1° | 60.0° |
| C17 | C16 | C15 | H5 | 180.0° | 179.9° |
| C16 | C17 | C18 | H6 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 180.0° | 180.0° |
| C17 | C16 | C15 | C20 | 0.1° | 0.3° |
| C16 | C17 | C18 | C19 | 0.0° | 0.0° |
| C16 | C17 | C18 | H7 | 179.9° | 180.0° |
| C15 | C16 | C17 | C18 | 0.0° | 0.0° |
| C16 | C15 | C14 | C20 | 179.9° | 179.7° |
| C16 | C15 | C20 | C19 | 0.2° | 0.6° |
| C16 | C15 | C20 | CL21 | 180.0° | 179.7° |
| C16 | C15 | C14 | H3 | 42.5° | 145.3° |
| C16 | C15 | C14 | H4 | 160.7° | 25.3° |
| C15 | C16 | C17 | H6 | 179.9° | 180.0° |
| C17 | C18 | C19 | H7 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.1° | 0.2° |
| C18 | C17 | C16 | H5 | 180.0° | 179.9° |
| C17 | C18 | C19 | H8 | 179.9° | 180.0° |
| C14 | C15 | C20 | C19 | 180.0° | 179.7° |
| C14 | C15 | C20 | CL21 | 0.1° | 0.1° |
| C15 | C14 | C13 | H1 | 104.6° | 60.0° |
| C15 | C14 | C13 | H2 | 13.8° | 60.0° |
| C15 | C14 | H3 | H4 | 117.2° | 120.0° |
| C14 | C15 | C16 | H5 | 0.1° | 0.1° |
| C15 | C20 | C19 | C18 | 0.1° | 0.6° |
| C15 | C20 | C19 | CL21 | 179.9° | 179.7° |
| C20 | C15 | C14 | H3 | 137.3° | 35.0° |
| C20 | C15 | C14 | H4 | 19.1° | 155.0° |
| C20 | C15 | C16 | H5 | 179.9° | 179.7° |
| C15 | C20 | C19 | H8 | 179.9° | 179.7° |
| C18 | C19 | C20 | H8 | 180.0° | 179.7° |
| C18 | C19 | C20 | CL21 | 180.0° | 179.8° |
| C19 | C18 | C17 | H6 | 179.9° | 180.0° |
| C20 | C19 | C18 | H7 | 179.9° | 179.7° |
| CL21 | C20 | C19 | H8 | 0.0° | 0.0° |
| H1 | C13 | C14 | H3 | 134.5° | 60.1° |
| H1 | C13 | C14 | H4 | 16.3° | 180.0° |
| H1 | C13 | C12 | H20 | 160.3° | 180.0° |
| H1 | C13 | C12 | H21 | 80.7° | 60.0° |
| H2 | C13 | C14 | H3 | 107.1° | 179.9° |
| H2 | C13 | C14 | H4 | 134.7° | 60.0° |
| H2 | C13 | C12 | H20 | 41.9° | 59.9° |
| H2 | C13 | C12 | H21 | 160.8° | 179.9° |
| H5 | C16 | C17 | H6 | 0.1° | 0.0° |
| H6 | C17 | C18 | H7 | 0.1° | 0.1° |
| H7 | C18 | C19 | H8 | 0.1° | 0.0° |
| H9 | C01 | H10 | H11 | 120.0° | 120.0° |
| H9 | C01 | C02 | H12 | 61.0° | 60.0° |
| H10 | C01 | C02 | H12 | 59.0° | 60.0° |
| H11 | C01 | C02 | H12 | 179.0° | 180.0° |
| H12 | C02 | N11 | H22 | 117.0° | 158.9° |
| H14 | C06 | C07 | H15 | 0.0° | 0.1° |
| H15 | C07 | C08 | H16 | 0.1° | 0.3° |
| H17 | C10 | H18 | H19 | 120.0° | 120.0° |
| H20 | C12 | N11 | H22 | 170.5° | 63.9° |
| H21 | C12 | N11 | H22 | 51.6° | 176.1° |
