IWM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL01 | C02 | sing | 1.74Å | 1.76Å | |
| C02 | N22 | doub | 1.32Å | 1.48Å | Aromatic |
| C02 | N03 | sing | 1.32Å | 1.45Å | Aromatic |
| N03 | C04 | doub | 1.33Å | 1.41Å | Aromatic |
| C04 | N05 | sing | 1.38Å | 1.47Å | |
| C04 | C07 | sing | 1.41Å | 1.55Å | Aromatic |
| N05 | C06 | sing | 1.47Å | 1.47Å | |
| C07 | N21 | sing | 1.35Å | 1.35Å | Aromatic |
| C07 | C08 | doub | 1.41Å | 1.36Å | Aromatic |
| C08 | N09 | sing | 1.37Å | 1.34Å | Aromatic |
| C08 | N22 | sing | 1.33Å | 1.48Å | Aromatic |
| N09 | C10 | sing | 1.47Å | 1.47Å | |
| N09 | C20 | sing | 1.36Å | 1.35Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.56Å | |
| C11 | C19 | doub | 1.38Å | 1.54Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.56Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.50Å | |
| C12 | C16 | doub | 1.38Å | 1.54Å | Aromatic |
| C13 | F14 | sing | 1.40Å | 1.37Å | |
| C13 | F15 | sing | 1.40Å | 1.36Å | |
| C16 | C17 | sing | 1.38Å | 1.55Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.54Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.56Å | Aromatic |
| C20 | N21 | doub | 1.30Å | 1.38Å | Aromatic |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H063 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL01 | C02 | N22 | 117.0° | 118.8° |
| CL01 | C02 | N03 | 121.6° | 118.8° |
| N22 | C02 | N03 | 121.4° | 122.4° |
| C02 | N22 | C08 | 118.2° | 120.6° |
| C02 | N03 | C04 | 119.1° | 121.2° |
| N03 | C04 | N05 | 122.6° | 120.8° |
| N03 | C04 | C07 | 120.1° | 118.5° |
| N05 | C04 | C07 | 117.3° | 120.7° |
| C04 | N05 | C06 | 119.7° | 120.0° |
| C04 | N05 | H051 | 106.9° | 120.0° |
| C04 | C07 | N21 | 131.8° | 134.7° |
| C04 | C07 | C08 | 119.5° | 118.1° |
| N05 | C06 | H061 | 109.5° | 109.5° |
| N05 | C06 | H063 | 109.5° | 109.5° |
| N05 | C06 | H062 | 109.5° | 109.4° |
| C06 | N05 | H051 | 106.8° | 120.0° |
| N21 | C07 | C08 | 108.6° | 107.2° |
| C07 | N21 | C20 | 106.8° | 109.4° |
| C07 | C08 | N09 | 107.7° | 106.0° |
| C07 | C08 | N22 | 121.7° | 119.1° |
| N09 | C08 | N22 | 130.6° | 134.9° |
| C08 | N09 | C10 | 123.3° | 126.2° |
| C08 | N09 | C20 | 108.9° | 107.5° |
| C10 | N09 | C20 | 127.8° | 126.3° |
| N09 | C10 | C11 | 106.9° | 109.5° |
| N09 | C10 | H101 | 110.1° | 109.5° |
| N09 | C10 | H102 | 110.1° | 109.4° |
| N09 | C20 | N21 | 107.9° | 109.9° |
| N09 | C20 | H201 | 126.1° | 125.1° |
| C10 | C11 | C19 | 120.7° | 120.0° |
| C10 | C11 | C12 | 119.5° | 120.0° |
| C11 | C10 | H101 | 110.1° | 109.5° |
| C11 | C10 | H102 | 110.1° | 109.4° |
| C19 | C11 | C12 | 119.8° | 120.0° |
| C11 | C19 | C18 | 120.1° | 120.0° |
| C11 | C19 | H191 | 120.0° | 120.0° |
| C11 | C12 | C13 | 119.2° | 120.0° |
| C11 | C12 | C16 | 120.2° | 120.0° |
| C13 | C12 | C16 | 120.5° | 120.0° |
| C12 | C13 | F14 | 110.2° | 109.4° |
| C12 | C13 | F15 | 109.7° | 109.5° |
| C12 | C13 | H131 | 107.9° | 109.5° |
| C12 | C16 | C17 | 119.9° | 120.0° |
| C12 | C16 | H161 | 120.0° | 120.0° |
| F14 | C13 | F15 | 109.5° | 109.5° |
| F14 | C13 | H131 | 109.7° | 109.5° |
| F15 | C13 | H131 | 109.9° | 109.5° |
| C16 | C17 | C18 | 119.9° | 120.0° |
| C16 | C17 | H171 | 120.0° | 120.0° |
| C17 | C16 | H161 | 120.1° | 120.0° |
| C17 | C18 | C19 | 120.0° | 120.0° |
| C18 | C17 | H171 | 120.1° | 120.0° |
| C17 | C18 | H181 | 120.0° | 120.0° |
| C19 | C18 | H181 | 120.0° | 120.1° |
| C18 | C19 | H191 | 119.9° | 119.9° |
| N21 | C20 | H201 | 126.1° | 125.0° |
| H101 | C10 | H102 | 109.4° | 109.4° |
| H061 | C06 | H063 | 109.5° | 109.5° |
| H061 | C06 | H062 | 109.5° | 109.5° |
| H063 | C06 | H062 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL01 | C02 | N22 | N03 | 179.4° | 180.0° |
| CL01 | C02 | N03 | C04 | 179.9° | 179.9° |
| CL01 | C02 | N22 | C08 | 180.0° | 180.0° |
| N22 | C02 | N03 | C04 | 0.5° | 0.1° |
| C02 | N22 | C08 | C07 | 0.3° | 0.0° |
| C02 | N22 | C08 | N09 | 179.1° | 180.0° |
| C02 | N03 | C04 | N05 | 179.8° | 179.6° |
| C02 | N03 | C04 | C07 | 0.1° | 0.1° |
| N03 | C02 | N22 | C08 | 0.6° | 0.1° |
| N03 | C04 | N05 | C07 | 179.7° | 179.4° |
| N03 | C04 | N05 | C06 | 8.1° | 0.6° |
| N03 | C04 | C07 | N21 | 179.2° | 179.5° |
| N03 | C04 | C07 | C08 | 0.2° | 0.1° |
| N03 | C04 | N05 | H051 | 129.5° | 179.5° |
| C04 | N05 | C06 | H051 | 121.4° | 179.9° |
| N05 | C04 | C07 | N21 | 1.0° | 0.1° |
| N05 | C04 | C07 | C08 | 179.5° | 179.6° |
| C04 | N05 | C06 | H061 | 180.0° | 60.0° |
| C04 | N05 | C06 | H063 | 60.0° | 60.0° |
| C04 | N05 | C06 | H062 | 60.0° | 180.0° |
| C07 | C04 | N05 | C06 | 171.7° | 180.0° |
| C04 | C07 | N21 | C08 | 179.5° | 179.7° |
| C04 | C07 | C08 | N09 | 179.7° | 179.9° |
| C04 | C07 | C08 | N22 | 0.1° | 0.1° |
| C04 | C07 | N21 | C20 | 179.8° | 180.0° |
| C07 | C04 | N05 | H051 | 50.2° | 0.1° |
| N05 | C06 | H061 | H063 | 120.0° | 120.0° |
| N05 | C06 | H061 | H062 | 120.0° | 120.0° |
| N05 | C06 | H063 | H062 | 120.0° | 120.0° |
| N21 | C07 | C08 | N09 | 0.1° | 0.3° |
| N21 | C07 | C08 | N22 | 179.5° | 179.7° |
| C07 | N21 | C20 | N09 | 1.1° | 0.2° |
| C07 | N21 | C20 | H201 | 178.9° | 180.0° |
| C07 | C08 | N09 | N22 | 179.5° | 180.0° |
| C07 | C08 | N09 | C10 | 179.3° | 179.8° |
| C07 | C08 | N09 | C20 | 0.6° | 0.2° |
| C08 | C07 | N21 | C20 | 0.7° | 0.4° |
| C08 | N09 | C10 | C20 | 178.5° | 179.9° |
| C08 | N09 | C10 | C11 | 88.5° | 81.1° |
| C08 | N09 | C20 | N21 | 1.1° | 0.0° |
| C08 | N09 | C10 | H101 | 31.1° | 39.0° |
| C08 | N09 | C10 | H102 | 151.8° | 159.0° |
| C08 | N09 | C20 | H201 | 178.9° | 179.8° |
| N22 | C08 | N09 | C10 | 1.2° | 0.3° |
| N22 | C08 | N09 | C20 | 179.9° | 179.8° |
| N09 | C10 | C11 | H101 | 119.6° | 120.1° |
| N09 | C10 | C11 | H102 | 119.6° | 119.9° |
| N09 | C10 | C11 | C19 | 58.3° | 6.4° |
| N09 | C10 | C11 | C12 | 121.6° | 174.0° |
| C10 | N09 | C20 | N21 | 179.7° | 180.0° |
| N09 | C10 | H101 | H102 | 121.2° | 120.0° |
| C10 | N09 | C20 | H201 | 0.2° | 0.3° |
| C20 | N09 | C10 | C11 | 89.9° | 98.9° |
| N09 | C20 | N21 | H201 | 180.0° | 179.7° |
| C20 | N09 | C10 | H101 | 150.4° | 141.1° |
| C20 | N09 | C10 | H102 | 29.7° | 21.1° |
| C10 | C11 | C19 | C12 | 179.9° | 179.5° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C10 | C11 | C12 | C16 | 179.9° | 179.7° |
| C10 | C11 | C19 | C18 | 180.0° | 180.0° |
| C11 | C10 | H101 | H102 | 121.2° | 119.9° |
| C10 | C11 | C19 | H191 | 0.0° | 0.5° |
| C19 | C11 | C12 | C13 | 179.7° | 179.5° |
| C19 | C11 | C12 | C16 | 0.0° | 0.8° |
| C11 | C19 | C18 | C17 | 0.1° | 0.1° |
| C11 | C19 | C18 | H191 | 180.0° | 179.5° |
| C19 | C11 | C10 | H101 | 61.4° | 126.5° |
| C19 | C11 | C10 | H102 | 177.9° | 113.5° |
| C11 | C19 | C18 | H181 | 179.9° | 179.9° |
| C11 | C12 | C13 | C16 | 179.7° | 179.7° |
| C11 | C12 | C13 | F14 | 55.7° | 159.1° |
| C11 | C12 | C13 | F15 | 64.9° | 39.1° |
| C11 | C12 | C16 | C17 | 0.0° | 0.5° |
| C12 | C11 | C19 | C18 | 0.1° | 0.5° |
| C12 | C11 | C10 | H101 | 118.8° | 53.9° |
| C12 | C11 | C10 | H102 | 2.0° | 66.0° |
| C11 | C12 | C13 | H131 | 175.4° | 80.9° |
| C11 | C12 | C16 | H161 | 180.0° | 179.5° |
| C12 | C11 | C19 | H191 | 179.9° | 180.0° |
| C12 | C13 | F14 | F15 | 120.7° | 120.0° |
| C12 | C13 | F14 | H131 | 118.6° | 120.0° |
| C12 | C13 | F15 | H131 | 118.4° | 120.1° |
| C13 | C12 | C16 | C17 | 179.8° | 179.8° |
| C13 | C12 | C16 | H161 | 0.3° | 0.2° |
| C16 | C12 | C13 | F14 | 124.6° | 21.2° |
| C16 | C12 | C13 | F15 | 114.8° | 141.2° |
| C12 | C16 | C17 | H161 | 180.0° | 180.0° |
| C12 | C16 | C17 | C18 | 0.0° | 0.1° |
| C16 | C12 | C13 | H131 | 4.9° | 98.8° |
| C12 | C16 | C17 | H171 | 180.0° | 179.7° |
| F14 | C13 | F15 | H131 | 120.5° | 120.0° |
| C16 | C17 | C18 | H171 | 180.0° | 179.6° |
| C16 | C17 | C18 | C19 | 0.0° | 0.4° |
| C16 | C17 | C18 | H181 | 180.0° | 179.7° |
| C17 | C18 | C19 | H181 | 180.0° | 180.0° |
| C18 | C17 | C16 | H161 | 180.0° | 179.9° |
| C17 | C18 | C19 | H191 | 179.9° | 179.4° |
| C19 | C18 | C17 | H171 | 180.0° | 180.0° |
| H171 | C17 | C16 | H161 | 0.0° | 0.3° |
| H171 | C17 | C18 | H181 | 0.0° | 0.0° |
| H061 | C06 | H063 | H062 | 120.0° | 120.0° |
| H061 | C06 | N05 | H051 | 58.6° | 120.0° |
| H063 | C06 | N05 | H051 | 178.6° | 120.0° |
| H062 | C06 | N05 | H051 | 61.4° | 0.0° |
| H181 | C18 | C19 | H191 | 0.1° | 0.5° |
