FWL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| I4A | C4A | sing | 2.10Å | 2.16Å | |
| NA | C4A | sing | 1.36Å | 1.34Å | Aromatic |
| NA | C1A | sing | 1.36Å | 1.35Å | Aromatic |
| N1 | CHA | sing | 1.47Å | 1.44Å | |
| C4A | C3A | doub | 1.35Å | 1.49Å | Aromatic |
| CHA | C1A | sing | 1.51Å | 1.50Å | |
| C1A | C2A | doub | 1.35Å | 1.50Å | Aromatic |
| C3A | C2A | sing | 1.41Å | 1.48Å | Aromatic |
| C3A | C7A | sing | 1.51Å | 1.51Å | |
| C2A | C5A | sing | 1.51Å | 1.51Å | |
| C7A | C8A | sing | 1.53Å | 1.52Å | |
| O1A | C6A | doub | 1.21Å | 1.25Å | |
| C8A | C9A | sing | 1.51Å | 1.51Å | |
| C5A | C6A | sing | 1.51Å | 1.50Å | |
| O3A | C9A | doub | 1.21Å | 1.25Å | |
| C9A | O4A | sing | 1.34Å | 1.24Å | |
| C6A | O2A | sing | 1.34Å | 1.26Å | |
| CHA | H1 | sing | 1.09Å | 1.10Å | |
| CHA | H2 | sing | 1.09Å | 1.10Å | |
| NA | H3 | sing | 0.97Å | 1.00Å | |
| C5A | H4 | sing | 1.09Å | 1.10Å | |
| C5A | H5 | sing | 1.09Å | 1.10Å | |
| O2A | H6 | sing | 0.97Å | 0.95Å | |
| C7A | H7 | sing | 1.09Å | 1.10Å | |
| C7A | H8 | sing | 1.09Å | 1.10Å | |
| C8A | H9 | sing | 1.09Å | 1.10Å | |
| C8A | H10 | sing | 1.09Å | 1.10Å | |
| O4A | H11 | sing | 0.97Å | 0.95Å | |
| N1 | H12 | sing | 1.01Å | 1.00Å | |
| N1 | H13 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| I4A | C4A | NA | 121.6° | 125.9° |
| I4A | C4A | C3A | 124.2° | 125.9° |
| C4A | NA | C1A | 108.6° | 108.7° |
| NA | C4A | C3A | 114.2° | 108.2° |
| C4A | NA | H3 | 125.7° | 125.6° |
| NA | C1A | CHA | 125.1° | 125.9° |
| NA | C1A | C2A | 110.0° | 108.2° |
| C1A | NA | H3 | 125.7° | 125.6° |
| N1 | CHA | C1A | 108.4° | 109.5° |
| N1 | CHA | H1 | 109.7° | 109.5° |
| N1 | CHA | H2 | 109.7° | 109.5° |
| CHA | N1 | H12 | 109.5° | 111.0° |
| CHA | N1 | H13 | 109.5° | 111.0° |
| C4A | C3A | C2A | 101.0° | 107.4° |
| C4A | C3A | C7A | 130.6° | 126.3° |
| CHA | C1A | C2A | 124.9° | 125.9° |
| C1A | CHA | H1 | 109.7° | 109.4° |
| C1A | CHA | H2 | 109.7° | 109.5° |
| C1A | C2A | C3A | 106.2° | 107.4° |
| C1A | C2A | C5A | 126.4° | 126.3° |
| C2A | C3A | C7A | 128.5° | 126.3° |
| C3A | C2A | C5A | 127.5° | 126.3° |
| C3A | C7A | C8A | 110.8° | 109.5° |
| C3A | C7A | H7 | 109.2° | 109.5° |
| C3A | C7A | H8 | 109.2° | 109.5° |
| C2A | C5A | C6A | 110.7° | 109.4° |
| C2A | C5A | H4 | 109.1° | 109.5° |
| C2A | C5A | H5 | 109.2° | 109.5° |
| C7A | C8A | C9A | 109.6° | 109.5° |
| C8A | C7A | H7 | 109.1° | 109.5° |
| C8A | C7A | H8 | 109.1° | 109.5° |
| C7A | C8A | H9 | 109.4° | 109.5° |
| C7A | C8A | H10 | 109.4° | 109.5° |
| O1A | C6A | C5A | 118.2° | 120.0° |
| O1A | C6A | O2A | 123.9° | 120.0° |
| C8A | C9A | O3A | 120.2° | 120.0° |
| C8A | C9A | O4A | 117.0° | 120.0° |
| C9A | C8A | H9 | 109.5° | 109.5° |
| C9A | C8A | H10 | 109.4° | 109.4° |
| C5A | C6A | O2A | 117.9° | 120.0° |
| C6A | C5A | H4 | 109.2° | 109.5° |
| C6A | C5A | H5 | 109.2° | 109.5° |
| O3A | C9A | O4A | 122.8° | 120.0° |
| C9A | O4A | H11 | 109.5° | 117.0° |
| C6A | O2A | H6 | 109.5° | 117.0° |
| H1 | CHA | H2 | 109.5° | 109.5° |
| H4 | C5A | H5 | 109.4° | 109.5° |
| H7 | C7A | H8 | 109.5° | 109.5° |
| H9 | C8A | H10 | 109.5° | 109.5° |
| H12 | N1 | H13 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| I4A | C4A | NA | C3A | 179.4° | 179.8° |
| I4A | C4A | NA | C1A | 179.5° | 179.8° |
| I4A | C4A | C3A | C2A | 179.7° | 180.0° |
| I4A | C4A | C3A | C7A | 1.2° | 0.1° |
| I4A | C4A | NA | H3 | 0.4° | 0.1° |
| C4A | NA | C1A | H3 | 180.0° | 179.7° |
| C4A | NA | C1A | CHA | 179.6° | 179.9° |
| C4A | NA | C1A | C2A | 0.1° | 0.4° |
| NA | C4A | C3A | C2A | 0.4° | 0.2° |
| NA | C4A | C3A | C7A | 179.4° | 179.8° |
| NA | C1A | CHA | N1 | 81.8° | 100.3° |
| C1A | NA | C4A | C3A | 0.2° | 0.4° |
| NA | C1A | CHA | C2A | 179.4° | 179.7° |
| NA | C1A | C2A | C3A | 0.4° | 0.3° |
| NA | C1A | C2A | C5A | 179.8° | 179.8° |
| NA | C1A | CHA | H1 | 38.0° | 19.7° |
| NA | C1A | CHA | H2 | 158.4° | 139.7° |
| N1 | CHA | C1A | H1 | 119.8° | 120.0° |
| N1 | CHA | C1A | H2 | 119.8° | 120.0° |
| N1 | CHA | C1A | C2A | 97.5° | 80.1° |
| N1 | CHA | H1 | H2 | 120.5° | 120.0° |
| CHA | N1 | H12 | H13 | 120.0° | 124.0° |
| C4A | C3A | C2A | C1A | 0.4° | 0.1° |
| C4A | C3A | C2A | C7A | 179.1° | 180.0° |
| C4A | C3A | C2A | C5A | 179.8° | 179.9° |
| C4A | C3A | C7A | C8A | 68.5° | 90.0° |
| C3A | C4A | NA | H3 | 179.8° | 179.9° |
| C4A | C3A | C7A | H7 | 171.3° | 30.0° |
| C4A | C3A | C7A | H8 | 51.7° | 150.1° |
| CHA | C1A | C2A | C3A | 179.8° | 180.0° |
| CHA | C1A | C2A | C5A | 0.8° | 0.1° |
| C1A | CHA | H1 | H2 | 120.5° | 120.0° |
| CHA | C1A | NA | H3 | 0.4° | 0.2° |
| C1A | CHA | N1 | H12 | 180.0° | 56.1° |
| C1A | CHA | N1 | H13 | 60.0° | 180.0° |
| C1A | C2A | C3A | C5A | 179.4° | 179.9° |
| C1A | C2A | C3A | C7A | 179.5° | 180.0° |
| C1A | C2A | C5A | C6A | 90.5° | 90.1° |
| C2A | C1A | CHA | H1 | 142.6° | 159.9° |
| C2A | C1A | CHA | H2 | 22.3° | 40.0° |
| C2A | C1A | NA | H3 | 179.9° | 179.9° |
| C1A | C2A | C5A | H4 | 149.3° | 149.9° |
| C1A | C2A | C5A | H5 | 29.7° | 29.9° |
| C2A | C3A | C7A | C8A | 112.8° | 90.0° |
| C3A | C2A | C5A | C6A | 90.2° | 90.1° |
| C3A | C2A | C5A | H4 | 30.0° | 29.9° |
| C3A | C2A | C5A | H5 | 149.6° | 150.0° |
| C2A | C3A | C7A | H7 | 7.4° | 150.0° |
| C2A | C3A | C7A | H8 | 127.1° | 30.0° |
| C7A | C3A | C2A | C5A | 1.1° | 0.1° |
| C3A | C7A | C8A | H7 | 120.2° | 120.0° |
| C3A | C7A | C8A | H8 | 120.2° | 120.0° |
| C3A | C7A | C8A | C9A | 176.2° | 180.0° |
| C3A | C7A | H7 | H8 | 119.4° | 120.0° |
| C3A | C7A | C8A | H9 | 56.2° | 60.0° |
| C3A | C7A | C8A | H10 | 63.8° | 60.0° |
| C2A | C5A | C6A | O1A | 12.0° | 0.0° |
| C2A | C5A | C6A | H4 | 120.2° | 120.0° |
| C2A | C5A | C6A | H5 | 120.2° | 120.0° |
| C2A | C5A | C6A | O2A | 168.5° | 180.0° |
| C2A | C5A | H4 | H5 | 119.4° | 120.0° |
| C7A | C8A | C9A | H9 | 120.0° | 120.0° |
| C7A | C8A | C9A | H10 | 120.0° | 120.0° |
| C7A | C8A | C9A | O3A | 27.4° | 0.0° |
| C7A | C8A | C9A | O4A | 153.4° | 180.0° |
| C8A | C7A | H7 | H8 | 119.4° | 120.0° |
| C7A | C8A | H9 | H10 | 119.9° | 120.0° |
| O1A | C6A | C5A | O2A | 179.5° | 179.9° |
| O1A | C6A | C5A | H4 | 132.1° | 120.0° |
| O1A | C6A | C5A | H5 | 108.2° | 119.9° |
| O1A | C6A | O2A | H6 | 0.0° | 0.1° |
| C8A | C9A | O3A | O4A | 179.1° | 180.0° |
| C9A | C8A | C7A | H7 | 63.6° | 60.0° |
| C9A | C8A | C7A | H8 | 56.0° | 60.0° |
| C9A | C8A | H9 | H10 | 120.0° | 120.0° |
| C8A | C9A | O4A | H11 | 179.1° | 180.0° |
| C6A | C5A | H4 | H5 | 119.4° | 120.0° |
| C5A | C6A | O2A | H6 | 179.5° | 180.0° |
| O3A | C9A | C8A | H9 | 92.6° | 120.0° |
| O3A | C9A | C8A | H10 | 147.4° | 120.0° |
| O3A | C9A | O4A | H11 | 0.0° | 0.0° |
| O4A | C9A | C8A | H9 | 86.5° | 60.0° |
| O4A | C9A | C8A | H10 | 33.5° | 60.0° |
| O2A | C6A | C5A | H4 | 48.3° | 60.1° |
| O2A | C6A | C5A | H5 | 71.3° | 60.0° |
| H1 | CHA | N1 | H12 | 60.1° | 63.9° |
| H1 | CHA | N1 | H13 | 59.8° | 60.0° |
| H2 | CHA | N1 | H12 | 60.2° | 176.1° |
| H2 | CHA | N1 | H13 | 179.8° | 60.0° |
| H7 | C7A | C8A | H9 | 176.4° | 180.0° |
| H7 | C7A | C8A | H10 | 56.4° | 59.9° |
| H8 | C7A | C8A | H9 | 64.0° | 60.0° |
| H8 | C7A | C8A | H10 | 176.0° | 180.0° |
