A1AFW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | O09 | sing | 1.43Å | 1.40Å | |
| O02 | C01 | sing | 1.43Å | 1.40Å | |
| O02 | C03 | sing | 1.36Å | 1.40Å | |
| C03 | C04 | doub | 1.39Å | 1.38Å | Aromatic |
| C03 | C08 | sing | 1.39Å | 1.39Å | Aromatic |
| O09 | C08 | sing | 1.36Å | 1.40Å | |
| C04 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C08 | C07 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | N15 | sing | 1.47Å | 1.45Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C05 | C13 | sing | 1.51Å | 1.52Å | |
| C05 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C07 | C06 | sing | 1.39Å | 1.38Å | Aromatic |
| C07 | O11 | sing | 1.36Å | 1.40Å | |
| O11 | C12 | sing | 1.43Å | 1.40Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C04 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| N15 | H16 | sing | 1.01Å | 1.00Å | |
| N15 | H17 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | O09 | C08 | 114.1° | 117.0° |
| O09 | C10 | H5 | 109.5° | 109.5° |
| O09 | C10 | H6 | 109.5° | 109.5° |
| O09 | C10 | H7 | 109.4° | 109.5° |
| C01 | O02 | C03 | 113.4° | 117.0° |
| O02 | C01 | H1 | 109.5° | 109.4° |
| O02 | C01 | H2 | 109.4° | 109.5° |
| O02 | C01 | H3 | 109.5° | 109.4° |
| O02 | C03 | C04 | 119.4° | 120.1° |
| O02 | C03 | C08 | 120.5° | 120.0° |
| C04 | C03 | C08 | 120.1° | 119.9° |
| C03 | C04 | C05 | 119.9° | 120.1° |
| C03 | C04 | H11 | 120.0° | 119.9° |
| C03 | C08 | O09 | 119.8° | 120.1° |
| C03 | C08 | C07 | 119.9° | 119.8° |
| O09 | C08 | C07 | 120.3° | 120.1° |
| C04 | C05 | C13 | 119.5° | 119.9° |
| C04 | C05 | C06 | 120.1° | 120.2° |
| C05 | C04 | H11 | 120.0° | 120.0° |
| C08 | C07 | C06 | 119.9° | 119.9° |
| C08 | C07 | O11 | 120.5° | 120.1° |
| N15 | C14 | C13 | 110.2° | 109.5° |
| N15 | C14 | H14 | 109.3° | 109.5° |
| N15 | C14 | H15 | 109.3° | 109.5° |
| C14 | N15 | H16 | 109.5° | 111.0° |
| C14 | N15 | H17 | 109.5° | 111.0° |
| C14 | C13 | C05 | 112.0° | 109.5° |
| C14 | C13 | H12 | 108.8° | 109.4° |
| C14 | C13 | H13 | 108.8° | 109.4° |
| C13 | C14 | H14 | 109.3° | 109.4° |
| C13 | C14 | H15 | 109.3° | 109.5° |
| C13 | C05 | C06 | 120.3° | 119.9° |
| C05 | C13 | H12 | 108.8° | 109.5° |
| C05 | C13 | H13 | 108.8° | 109.6° |
| C05 | C06 | C07 | 120.0° | 120.1° |
| C05 | C06 | H4 | 120.0° | 120.0° |
| C06 | C07 | O11 | 119.6° | 120.0° |
| C07 | C06 | H4 | 120.0° | 120.0° |
| C07 | O11 | C12 | 114.5° | 117.0° |
| O11 | C12 | H8 | 109.5° | 109.5° |
| O11 | C12 | H9 | 109.5° | 109.5° |
| O11 | C12 | H10 | 109.5° | 109.4° |
| H1 | C01 | H2 | 109.5° | 109.6° |
| H1 | C01 | H3 | 109.4° | 109.4° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H5 | C10 | H6 | 109.5° | 109.5° |
| H5 | C10 | H7 | 109.4° | 109.5° |
| H6 | C10 | H7 | 109.5° | 109.4° |
| H8 | C12 | H9 | 109.5° | 109.5° |
| H8 | C12 | H10 | 109.5° | 109.4° |
| H9 | C12 | H10 | 109.4° | 109.5° |
| H12 | C13 | H13 | 109.5° | 109.5° |
| H14 | C14 | H15 | 109.5° | 109.4° |
| H16 | N15 | H17 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | O09 | C08 | C03 | 68.2° | 90.0° |
| C10 | O09 | C08 | C07 | 111.9° | 90.0° |
| O09 | C10 | H5 | H6 | 120.0° | 120.0° |
| O09 | C10 | H5 | H7 | 120.0° | 120.0° |
| O09 | C10 | H6 | H7 | 120.0° | 120.0° |
| C01 | O02 | C03 | C04 | 39.5° | 0.0° |
| C01 | O02 | C03 | C08 | 140.6° | 179.7° |
| O02 | C01 | H1 | H2 | 120.0° | 120.1° |
| O02 | C01 | H1 | H3 | 120.0° | 119.9° |
| O02 | C01 | H2 | H3 | 120.0° | 119.9° |
| O02 | C03 | C04 | C08 | 179.9° | 179.7° |
| O02 | C03 | C08 | O09 | 0.1° | 0.0° |
| O02 | C03 | C04 | C05 | 179.9° | 180.0° |
| O02 | C03 | C08 | C07 | 180.0° | 180.0° |
| C03 | O02 | C01 | H1 | 180.0° | 59.9° |
| C03 | O02 | C01 | H2 | 60.0° | 180.0° |
| C03 | O02 | C01 | H3 | 60.0° | 60.0° |
| O02 | C03 | C04 | H11 | 0.1° | 0.0° |
| C04 | C03 | C08 | O09 | 180.0° | 179.7° |
| C03 | C04 | C05 | H11 | 180.0° | 180.0° |
| C04 | C03 | C08 | C07 | 0.1° | 0.3° |
| C03 | C04 | C05 | C13 | 179.9° | 180.0° |
| C03 | C04 | C05 | C06 | 0.2° | 0.1° |
| C03 | C08 | O09 | C07 | 179.8° | 180.0° |
| C08 | C03 | C04 | C05 | 0.0° | 0.2° |
| C03 | C08 | C07 | C06 | 0.1° | 0.0° |
| C03 | C08 | C07 | O11 | 179.9° | 179.7° |
| C08 | C03 | C04 | H11 | 180.0° | 179.7° |
| O09 | C08 | C07 | C06 | 180.0° | 180.0° |
| O09 | C08 | C07 | O11 | 0.2° | 0.3° |
| C08 | O09 | C10 | H5 | 180.0° | 60.0° |
| C08 | O09 | C10 | H6 | 60.0° | 60.0° |
| C08 | O09 | C10 | H7 | 60.0° | 180.0° |
| C04 | C05 | C13 | C14 | 14.7° | 90.0° |
| C04 | C05 | C13 | C06 | 179.8° | 179.9° |
| C04 | C05 | C06 | C07 | 0.1° | 0.3° |
| C04 | C05 | C06 | H4 | 179.9° | 180.0° |
| C04 | C05 | C13 | H12 | 105.7° | 29.9° |
| C04 | C05 | C13 | H13 | 135.1° | 150.0° |
| C08 | C07 | C06 | C05 | 0.0° | 0.3° |
| C08 | C07 | C06 | O11 | 179.8° | 179.7° |
| C08 | C07 | O11 | C12 | 65.4° | 179.7° |
| C08 | C07 | C06 | H4 | 180.0° | 180.0° |
| N15 | C14 | C13 | H14 | 120.1° | 120.0° |
| N15 | C14 | C13 | H15 | 120.1° | 120.1° |
| N15 | C14 | C13 | C05 | 178.3° | 180.0° |
| N15 | C14 | C13 | H12 | 57.9° | 60.0° |
| N15 | C14 | C13 | H13 | 61.3° | 59.9° |
| N15 | C14 | H14 | H15 | 119.6° | 120.0° |
| C14 | N15 | H16 | H17 | 120.0° | 124.0° |
| C14 | C13 | C05 | H12 | 120.4° | 119.9° |
| C14 | C13 | C05 | H13 | 120.4° | 120.0° |
| C14 | C13 | C05 | C06 | 165.6° | 90.1° |
| C14 | C13 | H12 | H13 | 118.8° | 119.9° |
| C13 | C14 | H14 | H15 | 119.7° | 119.9° |
| C13 | C14 | N15 | H16 | 180.0° | 56.0° |
| C13 | C14 | N15 | H17 | 60.0° | 179.9° |
| C13 | C05 | C06 | C07 | 179.9° | 179.7° |
| C13 | C05 | C06 | H4 | 0.1° | 0.1° |
| C13 | C05 | C04 | H11 | 0.1° | 0.1° |
| C05 | C13 | H12 | H13 | 118.8° | 120.1° |
| C05 | C13 | C14 | H14 | 61.6° | 60.0° |
| C05 | C13 | C14 | H15 | 58.2° | 59.9° |
| C05 | C06 | C07 | H4 | 180.0° | 179.7° |
| C05 | C06 | C07 | O11 | 179.8° | 180.0° |
| C06 | C05 | C04 | H11 | 179.8° | 180.0° |
| C06 | C05 | C13 | H12 | 74.1° | 150.0° |
| C06 | C05 | C13 | H13 | 45.2° | 30.0° |
| C06 | C07 | O11 | C12 | 114.8° | 0.0° |
| O11 | C07 | C06 | H4 | 0.2° | 0.3° |
| C07 | O11 | C12 | H8 | 180.0° | 60.0° |
| C07 | O11 | C12 | H9 | 60.0° | 60.0° |
| C07 | O11 | C12 | H10 | 60.0° | 180.0° |
| O11 | C12 | H8 | H9 | 120.0° | 120.1° |
| O11 | C12 | H8 | H10 | 120.0° | 119.9° |
| O11 | C12 | H9 | H10 | 120.0° | 120.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H5 | C10 | H6 | H7 | 120.0° | 120.0° |
| H8 | C12 | H9 | H10 | 120.0° | 119.9° |
| H12 | C13 | C14 | H14 | 178.0° | 180.0° |
| H12 | C13 | C14 | H15 | 62.2° | 60.1° |
| H13 | C13 | C14 | H14 | 58.8° | 60.1° |
| H13 | C13 | C14 | H15 | 178.6° | 180.0° |
| H14 | C14 | N15 | H16 | 59.9° | 64.0° |
| H14 | C14 | N15 | H17 | 60.1° | 59.9° |
| H15 | C14 | N15 | H16 | 59.9° | 176.1° |
| H15 | C14 | N15 | H17 | 179.9° | 60.0° |
