IYQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL01 | C02 | sing | 1.73Å | 1.78Å | |
| C02 | N22 | doub | 1.32Å | 1.46Å | Aromatic |
| C02 | N03 | sing | 1.32Å | 1.44Å | Aromatic |
| N03 | C04 | doub | 1.33Å | 1.42Å | Aromatic |
| C04 | N05 | sing | 1.38Å | 1.44Å | |
| C04 | C07 | sing | 1.41Å | 1.55Å | Aromatic |
| N05 | C06 | sing | 1.47Å | 1.47Å | |
| C07 | N21 | sing | 1.36Å | 1.35Å | Aromatic |
| C07 | C08 | doub | 1.41Å | 1.35Å | Aromatic |
| C08 | N09 | sing | 1.37Å | 1.34Å | Aromatic |
| C08 | N22 | sing | 1.33Å | 1.50Å | Aromatic |
| N09 | C10 | sing | 1.47Å | 1.46Å | |
| N09 | C20 | sing | 1.36Å | 1.35Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.54Å | |
| C11 | C19 | doub | 1.38Å | 1.53Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.54Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.52Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.54Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.53Å | Aromatic |
| C15 | C16 | sing | 1.48Å | 1.54Å | |
| C15 | C19 | sing | 1.40Å | 1.52Å | Aromatic |
| C16 | N17 | sing | 1.35Å | 1.46Å | |
| C16 | O18 | doub | 1.22Å | 1.19Å | |
| C20 | N21 | doub | 1.30Å | 1.35Å | Aromatic |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H063 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å | |
| N17 | H171 | sing | 0.97Å | 1.00Å | |
| N17 | H172 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL01 | C02 | N22 | 118.8° | 118.8° |
| CL01 | C02 | N03 | 121.0° | 118.8° |
| N22 | C02 | N03 | 120.2° | 122.4° |
| C02 | N22 | C08 | 119.2° | 120.6° |
| C02 | N03 | C04 | 120.1° | 121.2° |
| N03 | C04 | N05 | 120.5° | 120.8° |
| N03 | C04 | C07 | 119.9° | 118.5° |
| N05 | C04 | C07 | 119.6° | 120.7° |
| C04 | N05 | C06 | 119.9° | 120.0° |
| C04 | N05 | H051 | 106.8° | 120.1° |
| C04 | C07 | N21 | 132.7° | 134.7° |
| C04 | C07 | C08 | 119.7° | 118.2° |
| N05 | C06 | H062 | 109.5° | 109.5° |
| N05 | C06 | H063 | 109.4° | 109.5° |
| N05 | C06 | H061 | 109.5° | 109.5° |
| C06 | N05 | H051 | 106.8° | 119.9° |
| N21 | C07 | C08 | 107.7° | 107.1° |
| C07 | N21 | C20 | 107.9° | 109.4° |
| C07 | C08 | N09 | 108.4° | 106.0° |
| C07 | C08 | N22 | 121.0° | 119.1° |
| N09 | C08 | N22 | 130.6° | 134.9° |
| C08 | N09 | C10 | 124.7° | 126.3° |
| C08 | N09 | C20 | 108.0° | 107.5° |
| C10 | N09 | C20 | 127.3° | 126.2° |
| N09 | C10 | C11 | 109.3° | 109.5° |
| N09 | C10 | H102 | 109.5° | 109.4° |
| N09 | C10 | H101 | 109.5° | 109.5° |
| N09 | C20 | N21 | 108.0° | 109.9° |
| N09 | C20 | H201 | 126.0° | 125.1° |
| C10 | C11 | C19 | 118.9° | 119.9° |
| C10 | C11 | C12 | 120.8° | 119.9° |
| C11 | C10 | H102 | 109.5° | 109.5° |
| C11 | C10 | H101 | 109.5° | 109.5° |
| C19 | C11 | C12 | 120.3° | 120.1° |
| C11 | C19 | C15 | 120.9° | 119.9° |
| C11 | C19 | H191 | 119.5° | 120.1° |
| C11 | C12 | C13 | 119.2° | 120.3° |
| C11 | C12 | H121 | 120.4° | 119.8° |
| C12 | C13 | C14 | 120.2° | 120.1° |
| C12 | C13 | H131 | 119.9° | 119.9° |
| C13 | C12 | H121 | 120.4° | 119.8° |
| C13 | C14 | C15 | 120.5° | 119.9° |
| C14 | C13 | H131 | 119.9° | 120.0° |
| C13 | C14 | H141 | 119.8° | 120.1° |
| C14 | C15 | C16 | 122.0° | 120.2° |
| C14 | C15 | C19 | 118.9° | 119.7° |
| C15 | C14 | H141 | 119.8° | 120.0° |
| C16 | C15 | C19 | 119.0° | 120.1° |
| C15 | C16 | N17 | 119.7° | 120.0° |
| C15 | C16 | O18 | 120.7° | 120.0° |
| C15 | C19 | H191 | 119.6° | 120.1° |
| N17 | C16 | O18 | 119.5° | 120.0° |
| C16 | N17 | H171 | 120.0° | 120.0° |
| C16 | N17 | H172 | 120.0° | 120.0° |
| N21 | C20 | H201 | 126.0° | 125.0° |
| H102 | C10 | H101 | 109.5° | 109.5° |
| H062 | C06 | H063 | 109.5° | 109.5° |
| H062 | C06 | H061 | 109.4° | 109.5° |
| H063 | C06 | H061 | 109.5° | 109.4° |
| H171 | N17 | H172 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL01 | C02 | N22 | N03 | 179.6° | 179.9° |
| CL01 | C02 | N03 | C04 | 179.7° | 180.0° |
| CL01 | C02 | N22 | C08 | 179.9° | 180.0° |
| N22 | C02 | N03 | C04 | 0.0° | 0.1° |
| C02 | N22 | C08 | C07 | 0.5° | 0.1° |
| C02 | N22 | C08 | N09 | 179.9° | 179.9° |
| C02 | N03 | C04 | N05 | 179.9° | 179.6° |
| C02 | N03 | C04 | C07 | 0.1° | 0.1° |
| N03 | C02 | N22 | C08 | 0.2° | 0.1° |
| N03 | C04 | N05 | C07 | 179.9° | 179.5° |
| N03 | C04 | N05 | C06 | 5.1° | 0.5° |
| N03 | C04 | C07 | N21 | 179.8° | 179.5° |
| N03 | C04 | C07 | C08 | 0.3° | 0.0° |
| N03 | C04 | N05 | H051 | 116.4° | 179.5° |
| C04 | N05 | C06 | H051 | 121.5° | 180.0° |
| N05 | C04 | C07 | N21 | 0.3° | 0.0° |
| N05 | C04 | C07 | C08 | 179.8° | 179.6° |
| C04 | N05 | C06 | H062 | 180.0° | 179.9° |
| C04 | N05 | C06 | H063 | 60.0° | 60.0° |
| C04 | N05 | C06 | H061 | 60.0° | 59.9° |
| C07 | C04 | N05 | C06 | 174.8° | 180.0° |
| C04 | C07 | N21 | C08 | 179.5° | 179.6° |
| C04 | C07 | C08 | N09 | 180.0° | 179.9° |
| C04 | C07 | C08 | N22 | 0.6° | 0.0° |
| C04 | C07 | N21 | C20 | 179.8° | 180.0° |
| C07 | C04 | N05 | H051 | 63.8° | 0.0° |
| N05 | C06 | H062 | H063 | 120.0° | 120.1° |
| N05 | C06 | H062 | H061 | 120.0° | 120.0° |
| N05 | C06 | H063 | H061 | 120.0° | 119.9° |
| N21 | C07 | C08 | N09 | 0.4° | 0.4° |
| N21 | C07 | C08 | N22 | 179.9° | 179.6° |
| C07 | N21 | C20 | N09 | 0.2° | 0.3° |
| C07 | N21 | C20 | H201 | 179.8° | 180.0° |
| C07 | C08 | N09 | N22 | 179.4° | 179.9° |
| C07 | C08 | N09 | C10 | 179.9° | 179.7° |
| C07 | C08 | N09 | C20 | 0.3° | 0.2° |
| C08 | C07 | N21 | C20 | 0.3° | 0.4° |
| C08 | N09 | C10 | C20 | 179.8° | 180.0° |
| C08 | N09 | C10 | C11 | 91.3° | 85.0° |
| C08 | N09 | C20 | N21 | 0.1° | 0.0° |
| C08 | N09 | C10 | H102 | 28.7° | 35.0° |
| C08 | N09 | C10 | H101 | 148.7° | 155.0° |
| C08 | N09 | C20 | H201 | 180.0° | 179.7° |
| N22 | C08 | N09 | C10 | 0.5° | 0.2° |
| N22 | C08 | N09 | C20 | 179.7° | 179.8° |
| N09 | C10 | C11 | H102 | 120.0° | 120.0° |
| N09 | C10 | C11 | H101 | 120.0° | 120.0° |
| N09 | C10 | C11 | C19 | 104.9° | 90.0° |
| N09 | C10 | C11 | C12 | 74.9° | 89.2° |
| C10 | N09 | C20 | N21 | 179.9° | 180.0° |
| N09 | C10 | H102 | H101 | 120.1° | 120.0° |
| C10 | N09 | C20 | H201 | 0.1° | 0.3° |
| C20 | N09 | C10 | C11 | 88.5° | 95.0° |
| N09 | C20 | N21 | H201 | 180.0° | 179.7° |
| C20 | N09 | C10 | H102 | 151.5° | 145.1° |
| C20 | N09 | C10 | H101 | 31.5° | 25.0° |
| C10 | C11 | C19 | C12 | 179.8° | 179.2° |
| C10 | C11 | C12 | C13 | 179.8° | 179.7° |
| C10 | C11 | C19 | C15 | 179.6° | 180.0° |
| C11 | C10 | H102 | H101 | 120.1° | 120.0° |
| C10 | C11 | C12 | H121 | 0.2° | 0.2° |
| C10 | C11 | C19 | H191 | 0.4° | 0.5° |
| C19 | C11 | C12 | C13 | 0.4° | 0.5° |
| C11 | C19 | C15 | C14 | 0.4° | 0.5° |
| C11 | C19 | C15 | C16 | 179.2° | 179.5° |
| C11 | C19 | C15 | H191 | 180.0° | 179.5° |
| C19 | C11 | C10 | H102 | 135.1° | 150.0° |
| C19 | C11 | C10 | H101 | 15.0° | 30.0° |
| C19 | C11 | C12 | H121 | 179.6° | 179.4° |
| C11 | C12 | C13 | H121 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.0° | 0.0° |
| C12 | C11 | C19 | C15 | 0.5° | 0.8° |
| C12 | C11 | C10 | H102 | 45.1° | 30.7° |
| C12 | C11 | C10 | H101 | 165.2° | 150.8° |
| C11 | C12 | C13 | H131 | 180.0° | 179.7° |
| C12 | C11 | C19 | H191 | 179.4° | 179.8° |
| C12 | C13 | C14 | H131 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 0.1° | 0.3° |
| C12 | C13 | C14 | H141 | 179.9° | 179.6° |
| C13 | C14 | C15 | H141 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 179.5° | 180.0° |
| C13 | C14 | C15 | C19 | 0.0° | 0.0° |
| C14 | C13 | C12 | H121 | 180.0° | 179.9° |
| C14 | C15 | C16 | C19 | 179.6° | 180.0° |
| C14 | C15 | C16 | N17 | 167.6° | 0.0° |
| C14 | C15 | C16 | O18 | 13.4° | 180.0° |
| C15 | C14 | C13 | H131 | 179.9° | 180.0° |
| C14 | C15 | C19 | H191 | 179.6° | 180.0° |
| C15 | C16 | N17 | O18 | 178.9° | 180.0° |
| C16 | C15 | C14 | H141 | 0.4° | 0.1° |
| C16 | C15 | C19 | H191 | 0.8° | 0.0° |
| C15 | C16 | N17 | H171 | 178.9° | 0.0° |
| C15 | C16 | N17 | H172 | 1.1° | 180.0° |
| C19 | C15 | C16 | N17 | 12.8° | 180.0° |
| C19 | C15 | C16 | O18 | 166.1° | 0.0° |
| C19 | C15 | C14 | H141 | 180.0° | 179.9° |
| C16 | N17 | H171 | H172 | 180.0° | 180.0° |
| O18 | C16 | N17 | H171 | 0.0° | 180.0° |
| O18 | C16 | N17 | H172 | 180.0° | 0.0° |
| H131 | C13 | C12 | H121 | 0.1° | 0.4° |
| H131 | C13 | C14 | H141 | 0.1° | 0.1° |
| H062 | C06 | H063 | H061 | 120.0° | 120.0° |
| H062 | C06 | N05 | H051 | 58.5° | 0.1° |
| H063 | C06 | N05 | H051 | 178.5° | 120.0° |
| H061 | C06 | N05 | H051 | 61.5° | 120.1° |
