IWF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL01 | C02 | sing | 1.74Å | 1.76Å | |
| C02 | N21 | doub | 1.32Å | 1.44Å | Aromatic |
| C02 | N03 | sing | 1.32Å | 1.43Å | Aromatic |
| N03 | C04 | doub | 1.33Å | 1.42Å | Aromatic |
| C04 | N05 | sing | 1.38Å | 1.43Å | |
| C04 | C07 | sing | 1.41Å | 1.52Å | Aromatic |
| N05 | C06 | sing | 1.47Å | 1.45Å | |
| C07 | N20 | sing | 1.35Å | 1.34Å | Aromatic |
| C07 | C08 | doub | 1.41Å | 1.35Å | Aromatic |
| C08 | N09 | sing | 1.37Å | 1.32Å | Aromatic |
| C08 | N21 | sing | 1.33Å | 1.48Å | Aromatic |
| N09 | C10 | sing | 1.47Å | 1.46Å | |
| N09 | C19 | sing | 1.36Å | 1.35Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| C11 | C18 | doub | 1.38Å | 1.53Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.52Å | Aromatic |
| C12 | O13 | sing | 1.36Å | 1.39Å | |
| C12 | C15 | doub | 1.39Å | 1.53Å | Aromatic |
| O13 | C14 | sing | 1.43Å | 1.40Å | |
| C15 | C16 | sing | 1.38Å | 1.53Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.52Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.53Å | Aromatic |
| C19 | N20 | doub | 1.30Å | 1.35Å | Aromatic |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | 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 | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | 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 | N21 | 115.3° | 118.8° |
| CL01 | C02 | N03 | 121.7° | 118.8° |
| N21 | C02 | N03 | 122.9° | 122.4° |
| C02 | N21 | C08 | 116.2° | 120.6° |
| C02 | N03 | C04 | 119.7° | 121.2° |
| N03 | C04 | N05 | 123.2° | 120.8° |
| N03 | C04 | C07 | 118.1° | 118.5° |
| N05 | C04 | C07 | 118.7° | 120.7° |
| C04 | N05 | C06 | 119.6° | 120.0° |
| C04 | N05 | H051 | 106.9° | 120.0° |
| C04 | C07 | N20 | 131.0° | 134.7° |
| C04 | C07 | C08 | 120.6° | 118.2° |
| N05 | C06 | H061 | 109.5° | 109.4° |
| N05 | C06 | H063 | 109.5° | 109.4° |
| N05 | C06 | H062 | 109.5° | 109.4° |
| C06 | N05 | H051 | 106.8° | 120.0° |
| N20 | C07 | C08 | 108.4° | 107.1° |
| C07 | N20 | C19 | 106.5° | 109.5° |
| C07 | C08 | N09 | 108.8° | 106.0° |
| C07 | C08 | N21 | 122.5° | 119.1° |
| N09 | C08 | N21 | 128.7° | 134.9° |
| C08 | N09 | C10 | 124.0° | 126.3° |
| C08 | N09 | C19 | 107.2° | 107.5° |
| C10 | N09 | C19 | 128.7° | 126.2° |
| N09 | C10 | C11 | 107.9° | 109.4° |
| N09 | C10 | H101 | 109.8° | 109.4° |
| N09 | C10 | H102 | 109.9° | 109.5° |
| N09 | C19 | N20 | 109.0° | 109.9° |
| N09 | C19 | H191 | 125.5° | 125.0° |
| C10 | C11 | C18 | 121.5° | 120.1° |
| C10 | C11 | C12 | 119.3° | 120.0° |
| C11 | C10 | H101 | 109.9° | 109.5° |
| C11 | C10 | H102 | 109.8° | 109.5° |
| C18 | C11 | C12 | 119.2° | 119.9° |
| C11 | C18 | C17 | 121.0° | 120.1° |
| C11 | C18 | H181 | 119.5° | 120.0° |
| C11 | C12 | O13 | 118.7° | 120.0° |
| C11 | C12 | C15 | 120.4° | 119.9° |
| O13 | C12 | C15 | 121.0° | 120.1° |
| C12 | O13 | C14 | 113.1° | 117.0° |
| C12 | C15 | C16 | 120.1° | 120.0° |
| C12 | C15 | H151 | 120.0° | 120.0° |
| O13 | C14 | H142 | 109.5° | 109.4° |
| O13 | C14 | H143 | 109.5° | 109.5° |
| O13 | C14 | H141 | 109.4° | 109.5° |
| C15 | C16 | C17 | 120.0° | 120.0° |
| C16 | C15 | H151 | 119.9° | 120.0° |
| C15 | C16 | H161 | 120.0° | 120.0° |
| C16 | C17 | C18 | 119.4° | 120.1° |
| C16 | C17 | H171 | 120.3° | 119.9° |
| C17 | C16 | H161 | 120.0° | 120.0° |
| C18 | C17 | H171 | 120.3° | 120.0° |
| C17 | C18 | H181 | 119.5° | 119.9° |
| N20 | C19 | H191 | 125.5° | 125.0° |
| H101 | C10 | H102 | 109.4° | 109.5° |
| H061 | C06 | H063 | 109.5° | 109.4° |
| H061 | C06 | H062 | 109.5° | 109.5° |
| H063 | C06 | H062 | 109.5° | 109.5° |
| H142 | C14 | H143 | 109.5° | 109.4° |
| H142 | C14 | H141 | 109.5° | 109.5° |
| H143 | C14 | H141 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL01 | C02 | N21 | N03 | 178.7° | 179.7° |
| CL01 | C02 | N03 | C04 | 179.8° | 179.8° |
| CL01 | C02 | N21 | C08 | 179.2° | 179.7° |
| N21 | C02 | N03 | C04 | 1.2° | 0.0° |
| C02 | N21 | C08 | C07 | 0.5° | 0.0° |
| C02 | N21 | C08 | N09 | 178.2° | 180.0° |
| C02 | N03 | C04 | N05 | 179.7° | 180.0° |
| C02 | N03 | C04 | C07 | 0.9° | 0.1° |
| N03 | C02 | N21 | C08 | 0.6° | 0.0° |
| N03 | C04 | N05 | C07 | 178.9° | 179.9° |
| N03 | C04 | N05 | C06 | 0.4° | 0.1° |
| N03 | C04 | C07 | N20 | 179.8° | 180.0° |
| N03 | C04 | C07 | C08 | 0.1° | 0.1° |
| N03 | C04 | N05 | H051 | 121.9° | 179.9° |
| C04 | N05 | C06 | H051 | 121.4° | 180.0° |
| N05 | C04 | C07 | N20 | 1.3° | 0.1° |
| N05 | C04 | C07 | C08 | 178.8° | 180.0° |
| C04 | N05 | C06 | H061 | 180.0° | 180.0° |
| C04 | N05 | C06 | H063 | 60.0° | 60.0° |
| C04 | N05 | C06 | H062 | 60.0° | 60.0° |
| C07 | C04 | N05 | C06 | 178.4° | 180.0° |
| C04 | C07 | N20 | C08 | 180.0° | 180.0° |
| C04 | C07 | C08 | N09 | 179.0° | 180.0° |
| C04 | C07 | C08 | N21 | 0.8° | 0.0° |
| C04 | C07 | N20 | C19 | 180.0° | 180.0° |
| C07 | C04 | N05 | H051 | 57.0° | 0.0° |
| N05 | C06 | H061 | H063 | 120.0° | 119.9° |
| N05 | C06 | H061 | H062 | 120.0° | 120.0° |
| N05 | C06 | H063 | H062 | 120.0° | 120.0° |
| N20 | C07 | C08 | N09 | 1.0° | 0.0° |
| N20 | C07 | C08 | N21 | 179.1° | 180.0° |
| C07 | N20 | C19 | N09 | 1.1° | 0.0° |
| C07 | N20 | C19 | H191 | 178.9° | 180.0° |
| C07 | C08 | N09 | N21 | 178.0° | 180.0° |
| C07 | C08 | N09 | C10 | 179.0° | 180.0° |
| C07 | C08 | N09 | C19 | 1.6° | 0.0° |
| C08 | C07 | N20 | C19 | 0.1° | 0.0° |
| C08 | N09 | C10 | C19 | 176.8° | 179.9° |
| C08 | N09 | C10 | C11 | 80.9° | 85.0° |
| C08 | N09 | C19 | N20 | 1.7° | 0.0° |
| C08 | N09 | C10 | H101 | 38.8° | 35.0° |
| C08 | N09 | C10 | H102 | 159.3° | 155.0° |
| C08 | N09 | C19 | H191 | 178.3° | 180.0° |
| N21 | C08 | N09 | C10 | 3.0° | 0.0° |
| N21 | C08 | N09 | C19 | 179.6° | 180.0° |
| N09 | C10 | C11 | H101 | 119.8° | 119.9° |
| N09 | C10 | C11 | H102 | 119.8° | 120.1° |
| N09 | C10 | C11 | C18 | 60.6° | 94.9° |
| N09 | C10 | C11 | C12 | 118.9° | 85.9° |
| C10 | N09 | C19 | N20 | 178.9° | 180.0° |
| N09 | C10 | H101 | H102 | 120.7° | 120.1° |
| C10 | N09 | C19 | H191 | 1.1° | 0.0° |
| C19 | N09 | C10 | C11 | 95.8° | 95.1° |
| N09 | C19 | N20 | H191 | 180.0° | 180.0° |
| C19 | N09 | C10 | H101 | 144.4° | 145.0° |
| C19 | N09 | C10 | H102 | 23.9° | 24.9° |
| C10 | C11 | C18 | C12 | 179.5° | 179.2° |
| C10 | C11 | C12 | O13 | 0.4° | 0.2° |
| C10 | C11 | C12 | C15 | 179.8° | 179.7° |
| C10 | C11 | C18 | C17 | 179.7° | 180.0° |
| C11 | C10 | H101 | H102 | 120.7° | 120.0° |
| C10 | C11 | C18 | H181 | 0.3° | 0.0° |
| C18 | C11 | C12 | O13 | 180.0° | 179.4° |
| C18 | C11 | C12 | C15 | 0.2° | 0.5° |
| C11 | C18 | C17 | C16 | 0.1° | 0.6° |
| C11 | C18 | C17 | H181 | 180.0° | 180.0° |
| C18 | C11 | C10 | H101 | 59.1° | 25.0° |
| C18 | C11 | C10 | H102 | 179.6° | 145.0° |
| C11 | C18 | C17 | H171 | 179.9° | 180.0° |
| C11 | C12 | O13 | C15 | 179.8° | 179.9° |
| C11 | C12 | O13 | C14 | 149.3° | 180.0° |
| C11 | C12 | C15 | C16 | 0.2° | 0.0° |
| C12 | C11 | C18 | C17 | 0.2° | 0.8° |
| C12 | C11 | C10 | H101 | 121.3° | 154.2° |
| C12 | C11 | C10 | H102 | 0.9° | 34.2° |
| C11 | C12 | C15 | H151 | 179.8° | 179.8° |
| C12 | C11 | C18 | H181 | 179.9° | 179.2° |
| O13 | C12 | C15 | C16 | 180.0° | 179.9° |
| O13 | C12 | C15 | H151 | 0.0° | 0.3° |
| C12 | O13 | C14 | H142 | 180.0° | 60.0° |
| C12 | O13 | C14 | H143 | 60.0° | 59.9° |
| C12 | O13 | C14 | H141 | 60.0° | 179.9° |
| C15 | C12 | O13 | C14 | 30.9° | 0.1° |
| C12 | C15 | C16 | H151 | 180.0° | 179.8° |
| C12 | C15 | C16 | C17 | 0.1° | 0.2° |
| C12 | C15 | C16 | H161 | 179.9° | 179.7° |
| O13 | C14 | H142 | H143 | 120.0° | 119.9° |
| O13 | C14 | H142 | H141 | 120.0° | 120.1° |
| O13 | C14 | H143 | H141 | 120.0° | 120.1° |
| C15 | C16 | C17 | H161 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.0° | 0.0° |
| C15 | C16 | C17 | H171 | 179.9° | 179.5° |
| C16 | C17 | C18 | H171 | 180.0° | 179.4° |
| C17 | C16 | C15 | H151 | 179.9° | 180.0° |
| C16 | C17 | C18 | H181 | 180.0° | 179.5° |
| C18 | C17 | C16 | H161 | 180.0° | 180.0° |
| H151 | C15 | C16 | H161 | 0.1° | 0.1° |
| H171 | C17 | C16 | H161 | 0.1° | 0.6° |
| H171 | C17 | C18 | H181 | 0.1° | 0.0° |
| H061 | C06 | H063 | H062 | 120.0° | 120.1° |
| H061 | C06 | N05 | H051 | 58.6° | 0.0° |
| H063 | C06 | N05 | H051 | 178.6° | 119.9° |
| H062 | C06 | N05 | H051 | 61.4° | 120.0° |
| H142 | C14 | H143 | H141 | 120.0° | 120.0° |
