A1D98
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O02 | sing | 1.45Å | 1.39Å | |
| O04 | C03 | doub | 1.21Å | 1.18Å | |
| O02 | C03 | sing | 1.34Å | 1.39Å | |
| C03 | C05 | sing | 1.51Å | 1.53Å | |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| N09 | C10 | sing | 1.40Å | 1.44Å | |
| N09 | C07 | sing | 1.35Å | 1.45Å | |
| C10 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C16 | sing | 1.43Å | 1.52Å | |
| C13 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
| C17 | C16 | trip | 1.17Å | 1.18Å | |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.53Å | 1.53Å | |
| C06 | C07 | sing | 1.51Å | 1.52Å | |
| C07 | O08 | doub | 1.21Å | 1.17Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.05Å | 1.06Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| N09 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 112.5° | 117.0° |
| O02 | C01 | H3 | 109.5° | 109.6° |
| O02 | C01 | H4 | 109.5° | 109.5° |
| O02 | C01 | H5 | 109.5° | 109.4° |
| O04 | C03 | O02 | 120.2° | 120.0° |
| O04 | C03 | C05 | 120.1° | 120.0° |
| O02 | C03 | C05 | 119.7° | 120.0° |
| C03 | C05 | C06 | 106.1° | 109.5° |
| C03 | C05 | H6 | 110.3° | 109.5° |
| C03 | C05 | H7 | 110.3° | 109.4° |
| C14 | C15 | C10 | 120.0° | 120.1° |
| C15 | C14 | C13 | 120.0° | 119.9° |
| C14 | C15 | H1 | 120.0° | 119.9° |
| C15 | C14 | H12 | 120.0° | 120.1° |
| C15 | C10 | N09 | 118.5° | 119.9° |
| C15 | C10 | C11 | 120.1° | 120.1° |
| C10 | C15 | H1 | 120.0° | 120.0° |
| C14 | C13 | C16 | 119.4° | 120.1° |
| C14 | C13 | C12 | 120.3° | 119.9° |
| C13 | C14 | H12 | 120.0° | 120.0° |
| C10 | N09 | C07 | 122.6° | 120.0° |
| N09 | C10 | C11 | 121.4° | 119.9° |
| C10 | N09 | H13 | 118.7° | 120.0° |
| N09 | C07 | C06 | 121.3° | 120.0° |
| N09 | C07 | O08 | 120.2° | 120.0° |
| C07 | N09 | H13 | 118.7° | 120.0° |
| C10 | C11 | C12 | 119.8° | 120.1° |
| C10 | C11 | H10 | 120.1° | 120.0° |
| C16 | C13 | C12 | 120.3° | 120.1° |
| C13 | C16 | C17 | 179.7° | 180.0° |
| C13 | C12 | C11 | 119.8° | 119.9° |
| C13 | C12 | H11 | 120.1° | 120.0° |
| C16 | C17 | H2 | 180.0° | 180.0° |
| C12 | C11 | H10 | 120.1° | 120.0° |
| C11 | C12 | H11 | 120.1° | 120.0° |
| C05 | C06 | C07 | 111.3° | 109.4° |
| C06 | C05 | H6 | 110.3° | 109.5° |
| C06 | C05 | H7 | 110.3° | 109.5° |
| C05 | C06 | H8 | 109.0° | 109.5° |
| C05 | C06 | H9 | 109.0° | 109.5° |
| C06 | C07 | O08 | 118.5° | 120.0° |
| C07 | C06 | H8 | 109.0° | 109.4° |
| C07 | C06 | H9 | 109.0° | 109.5° |
| H3 | C01 | H4 | 109.5° | 109.4° |
| H3 | C01 | H5 | 109.5° | 109.4° |
| H4 | C01 | H5 | 109.5° | 109.4° |
| H6 | C05 | H7 | 109.5° | 109.4° |
| H8 | C06 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | O04 | 39.2° | 0.0° |
| C01 | O02 | C03 | C05 | 141.1° | 180.0° |
| O02 | C01 | H3 | H4 | 120.0° | 120.1° |
| O02 | C01 | H3 | H5 | 120.0° | 120.0° |
| O02 | C01 | H4 | H5 | 120.0° | 120.0° |
| O04 | C03 | O02 | C05 | 179.7° | 180.0° |
| O04 | C03 | C05 | C06 | 21.2° | 0.0° |
| O04 | C03 | C05 | H6 | 140.7° | 120.0° |
| O04 | C03 | C05 | H7 | 98.3° | 120.1° |
| O02 | C03 | C05 | C06 | 158.5° | 180.0° |
| C03 | O02 | C01 | H3 | 180.0° | 180.0° |
| C03 | O02 | C01 | H4 | 60.0° | 60.0° |
| C03 | O02 | C01 | H5 | 60.0° | 60.0° |
| O02 | C03 | C05 | H6 | 39.0° | 60.0° |
| O02 | C03 | C05 | H7 | 82.1° | 60.0° |
| C03 | C05 | C06 | H6 | 119.5° | 120.0° |
| C03 | C05 | C06 | H7 | 119.5° | 120.0° |
| C03 | C05 | C06 | C07 | 86.2° | 180.0° |
| C03 | C05 | H6 | H7 | 121.6° | 119.9° |
| C03 | C05 | C06 | H8 | 153.6° | 60.0° |
| C03 | C05 | C06 | H9 | 34.1° | 60.1° |
| C14 | C15 | C10 | H1 | 180.0° | 180.0° |
| C15 | C14 | C13 | H12 | 180.0° | 179.9° |
| C14 | C15 | C10 | N09 | 179.9° | 179.8° |
| C14 | C15 | C10 | C11 | 0.4° | 0.0° |
| C15 | C14 | C13 | C16 | 179.9° | 179.9° |
| C15 | C14 | C13 | C12 | 0.0° | 0.1° |
| C10 | C15 | C14 | C13 | 0.1° | 0.1° |
| C15 | C10 | N09 | C11 | 179.7° | 179.7° |
| C15 | C10 | N09 | C07 | 128.4° | 33.6° |
| C15 | C10 | C11 | C12 | 0.6° | 0.0° |
| C15 | C10 | C11 | H10 | 179.4° | 180.0° |
| C10 | C15 | C14 | H12 | 179.8° | 180.0° |
| C15 | C10 | N09 | H13 | 51.6° | 146.3° |
| C14 | C13 | C16 | C12 | 179.9° | 180.0° |
| C14 | C13 | C16 | C17 | 2.6° | 83.8° |
| C14 | C13 | C12 | C11 | 0.1° | 0.0° |
| C13 | C14 | C15 | H1 | 179.9° | 179.9° |
| C14 | C13 | C12 | H11 | 179.9° | 180.0° |
| C10 | N09 | C07 | H13 | 180.0° | 180.0° |
| N09 | C10 | C11 | C12 | 179.7° | 179.7° |
| C10 | N09 | C07 | C06 | 179.3° | 174.7° |
| C10 | N09 | C07 | O08 | 1.8° | 5.3° |
| N09 | C10 | C15 | H1 | 0.1° | 0.3° |
| N09 | C10 | C11 | H10 | 0.3° | 0.3° |
| C07 | N09 | C10 | C11 | 51.9° | 146.6° |
| N09 | C07 | C06 | C05 | 114.8° | 180.0° |
| N09 | C07 | C06 | O08 | 179.0° | 180.0° |
| N09 | C07 | C06 | H8 | 124.9° | 60.0° |
| N09 | C07 | C06 | H9 | 5.4° | 60.0° |
| C10 | C11 | C12 | C13 | 0.4° | 0.0° |
| C10 | C11 | C12 | H10 | 180.0° | 180.0° |
| C11 | C10 | C15 | H1 | 179.6° | 180.0° |
| C10 | C11 | C12 | H11 | 179.6° | 179.9° |
| C11 | C10 | N09 | H13 | 128.1° | 33.4° |
| C16 | C13 | C12 | C11 | 179.8° | 180.0° |
| C13 | C16 | C17 | H2 | 0.0° | 34.9° |
| C16 | C13 | C12 | H11 | 0.2° | 0.0° |
| C16 | C13 | C14 | H12 | 0.1° | 0.0° |
| C12 | C13 | C16 | C17 | 177.5° | 96.2° |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| C13 | C12 | C11 | H10 | 179.6° | 180.0° |
| C12 | C13 | C14 | H12 | 180.0° | 180.0° |
| C05 | C06 | C07 | H8 | 120.3° | 120.0° |
| C05 | C06 | C07 | H9 | 120.3° | 120.0° |
| C05 | C06 | C07 | O08 | 64.1° | 0.0° |
| C06 | C05 | H6 | H7 | 121.6° | 120.1° |
| C05 | C06 | H8 | H9 | 119.2° | 120.0° |
| C07 | C06 | C05 | H6 | 33.3° | 60.0° |
| C07 | C06 | C05 | H7 | 154.4° | 60.0° |
| C07 | C06 | H8 | H9 | 119.2° | 120.0° |
| C06 | C07 | N09 | H13 | 0.7° | 5.2° |
| O08 | C07 | C06 | H8 | 56.2° | 120.0° |
| O08 | C07 | C06 | H9 | 175.6° | 120.0° |
| O08 | C07 | N09 | H13 | 178.2° | 174.7° |
| H1 | C15 | C14 | H12 | 0.1° | 0.0° |
| H3 | C01 | H4 | H5 | 120.0° | 119.9° |
| H6 | C05 | C06 | H8 | 87.0° | 180.0° |
| H6 | C05 | C06 | H9 | 153.6° | 60.0° |
| H7 | C05 | C06 | H8 | 34.1° | 59.9° |
| H7 | C05 | C06 | H9 | 85.4° | 180.0° |
| H10 | C11 | C12 | H11 | 0.4° | 0.0° |
