IUA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL01 | C02 | sing | 1.74Å | 1.78Å | |
| C02 | N19 | 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 | 1.54Å | Aromatic |
| N05 | C06 | sing | 1.46Å | 1.46Å | |
| C07 | N18 | sing | 1.35Å | 1.35Å | Aromatic |
| C07 | C08 | doub | 1.41Å | 1.36Å | Aromatic |
| C08 | N09 | sing | 1.37Å | 1.33Å | Aromatic |
| C08 | N19 | sing | 1.33Å | 1.50Å | Aromatic |
| N09 | C10 | sing | 1.46Å | 1.45Å | |
| N09 | C17 | sing | 1.36Å | 1.35Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| C11 | C16 | doub | 1.38Å | 1.53Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.53Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.52Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.53Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.53Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.53Å | Aromatic |
| C17 | N18 | 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 | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | 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 | |
| C16 | H161 | 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 | N19 | 119.0° | 118.8° |
| CL01 | C02 | N03 | 120.3° | 118.8° |
| N19 | C02 | N03 | 120.6° | 122.5° |
| C02 | N19 | C08 | 119.5° | 120.6° |
| C02 | N03 | C04 | 119.6° | 121.1° |
| N03 | C04 | N05 | 120.1° | 120.7° |
| N03 | C04 | C07 | 119.9° | 118.5° |
| N05 | C04 | C07 | 120.0° | 120.8° |
| C04 | N05 | C06 | 122.3° | 120.0° |
| C04 | N05 | H051 | 106.2° | 120.0° |
| C04 | C07 | N18 | 132.5° | 134.7° |
| C04 | C07 | C08 | 120.0° | 118.2° |
| N05 | C06 | H062 | 109.5° | 109.5° |
| N05 | C06 | H063 | 109.5° | 109.5° |
| N05 | C06 | H061 | 109.5° | 109.5° |
| C06 | N05 | H051 | 106.2° | 119.9° |
| N18 | C07 | C08 | 107.4° | 107.1° |
| C07 | N18 | C17 | 107.7° | 109.5° |
| C07 | C08 | N09 | 108.7° | 106.0° |
| C07 | C08 | N19 | 120.3° | 119.1° |
| N09 | C08 | N19 | 131.1° | 134.9° |
| C08 | N09 | C10 | 126.0° | 126.2° |
| C08 | N09 | C17 | 107.7° | 107.4° |
| C10 | N09 | C17 | 126.4° | 126.3° |
| N09 | C10 | C11 | 109.0° | 109.5° |
| N09 | C10 | H102 | 109.6° | 109.5° |
| N09 | C10 | H101 | 109.6° | 109.5° |
| N09 | C17 | N18 | 108.6° | 110.0° |
| N09 | C17 | H171 | 125.7° | 125.0° |
| C10 | C11 | C16 | 120.0° | 120.0° |
| C10 | C11 | C12 | 120.1° | 119.9° |
| C11 | C10 | H102 | 109.6° | 109.5° |
| C11 | C10 | H101 | 109.6° | 109.4° |
| C16 | C11 | C12 | 119.9° | 120.0° |
| C11 | C16 | C15 | 120.1° | 120.0° |
| C11 | C16 | H161 | 119.9° | 120.0° |
| C11 | C12 | C13 | 120.3° | 119.9° |
| C11 | C12 | H121 | 119.9° | 120.0° |
| C12 | C13 | C14 | 119.7° | 120.0° |
| C12 | C13 | H131 | 120.2° | 120.0° |
| C13 | C12 | H121 | 119.9° | 120.1° |
| C13 | C14 | C15 | 120.3° | 120.0° |
| C14 | C13 | H131 | 120.1° | 120.0° |
| C13 | C14 | H141 | 119.9° | 120.0° |
| C14 | C15 | C16 | 119.8° | 120.0° |
| C14 | C15 | H151 | 120.1° | 120.0° |
| C15 | C14 | H141 | 119.9° | 120.0° |
| C16 | C15 | H151 | 120.1° | 120.0° |
| C15 | C16 | H161 | 120.0° | 120.0° |
| N18 | C17 | H171 | 125.7° | 125.0° |
| H102 | C10 | H101 | 109.5° | 109.5° |
| H062 | C06 | H063 | 109.4° | 109.5° |
| H062 | C06 | H061 | 109.5° | 109.4° |
| H063 | C06 | H061 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL01 | C02 | N19 | N03 | 179.9° | 180.0° |
| CL01 | C02 | N03 | C04 | 179.9° | 179.9° |
| CL01 | C02 | N19 | C08 | 179.9° | 180.0° |
| N19 | C02 | N03 | C04 | 0.0° | 0.1° |
| C02 | N19 | C08 | C07 | 0.3° | 0.1° |
| C02 | N19 | C08 | N09 | 179.8° | 179.9° |
| C02 | N03 | C04 | N05 | 179.9° | 179.6° |
| C02 | N03 | C04 | C07 | 0.2° | 0.1° |
| N03 | C02 | N19 | C08 | 0.0° | 0.0° |
| N03 | C04 | N05 | C07 | 179.9° | 179.4° |
| N03 | C04 | N05 | C06 | 2.7° | 0.5° |
| N03 | C04 | C07 | N18 | 179.7° | 179.4° |
| N03 | C04 | C07 | C08 | 0.4° | 0.1° |
| N03 | C04 | N05 | H051 | 124.4° | 179.5° |
| C04 | N05 | C06 | H051 | 121.7° | 180.0° |
| N05 | C04 | C07 | N18 | 0.5° | 0.0° |
| N05 | C04 | C07 | C08 | 179.7° | 179.5° |
| C04 | N05 | C06 | H062 | 180.0° | 60.0° |
| C04 | N05 | C06 | H063 | 60.0° | 180.0° |
| C04 | N05 | C06 | H061 | 60.0° | 60.0° |
| C07 | C04 | N05 | C06 | 177.4° | 180.0° |
| C04 | C07 | N18 | C08 | 179.3° | 179.5° |
| C04 | C07 | C08 | N09 | 179.9° | 179.9° |
| C04 | C07 | C08 | N19 | 0.5° | 0.0° |
| C04 | C07 | N18 | C17 | 179.8° | 180.0° |
| C07 | C04 | N05 | H051 | 55.7° | 0.0° |
| N05 | C06 | H062 | H063 | 120.0° | 120.1° |
| N05 | C06 | H062 | H061 | 120.0° | 120.0° |
| N05 | C06 | H063 | H061 | 120.0° | 120.0° |
| N18 | C07 | C08 | N09 | 0.5° | 0.5° |
| N18 | C07 | C08 | N19 | 179.9° | 179.6° |
| C07 | N18 | C17 | N09 | 0.3° | 0.3° |
| C07 | N18 | C17 | H171 | 179.6° | 179.9° |
| C07 | C08 | N09 | N19 | 179.6° | 179.8° |
| C07 | C08 | N09 | C10 | 180.0° | 179.7° |
| C07 | C08 | N09 | C17 | 0.3° | 0.3° |
| C08 | C07 | N18 | C17 | 0.5° | 0.5° |
| C08 | N09 | C10 | C17 | 179.6° | 179.9° |
| C08 | N09 | C10 | C11 | 90.5° | 85.1° |
| C08 | N09 | C17 | N18 | 0.0° | 0.1° |
| C08 | N09 | C10 | H102 | 29.5° | 34.9° |
| C08 | N09 | C10 | H101 | 149.6° | 155.0° |
| C08 | N09 | C17 | H171 | 179.9° | 179.7° |
| N19 | C08 | N09 | C10 | 0.4° | 0.1° |
| N19 | C08 | N09 | C17 | 179.9° | 179.8° |
| N09 | C10 | C11 | H102 | 119.9° | 120.1° |
| N09 | C10 | C11 | H101 | 119.9° | 120.0° |
| N09 | C10 | C11 | C16 | 82.9° | 89.9° |
| N09 | C10 | C11 | C12 | 97.1° | 89.2° |
| C10 | N09 | C17 | N18 | 179.6° | 180.0° |
| N09 | C10 | H102 | H101 | 120.2° | 120.1° |
| C10 | N09 | C17 | H171 | 0.4° | 0.2° |
| C17 | N09 | C10 | C11 | 89.2° | 95.0° |
| N09 | C17 | N18 | H171 | 180.0° | 179.8° |
| C17 | N09 | C10 | H102 | 150.9° | 145.0° |
| C17 | N09 | C10 | H101 | 30.8° | 24.9° |
| C10 | C11 | C16 | C12 | 179.9° | 179.1° |
| C10 | C11 | C12 | C13 | 179.5° | 179.7° |
| C10 | C11 | C16 | C15 | 179.9° | 180.0° |
| C11 | C10 | H102 | H101 | 120.2° | 119.9° |
| C10 | C11 | C12 | H121 | 0.5° | 0.3° |
| C10 | C11 | C16 | H161 | 0.1° | 0.0° |
| C16 | C11 | C12 | C13 | 0.5° | 0.5° |
| C11 | C16 | C15 | C14 | 0.1° | 0.6° |
| C11 | C16 | C15 | H161 | 180.0° | 180.0° |
| C16 | C11 | C10 | H102 | 37.1° | 150.0° |
| C16 | C11 | C10 | H101 | 157.2° | 30.0° |
| C11 | C16 | C15 | H151 | 179.9° | 180.0° |
| C16 | C11 | C12 | H121 | 179.5° | 179.4° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.6° | 0.0° |
| C12 | C11 | C16 | C15 | 0.2° | 0.9° |
| C12 | C11 | C10 | H102 | 143.0° | 30.9° |
| C12 | C11 | C10 | H101 | 22.8° | 150.8° |
| C11 | C12 | C13 | H131 | 179.4° | 179.7° |
| C12 | C11 | C16 | H161 | 179.9° | 179.2° |
| C12 | C13 | C14 | H131 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 0.3° | 0.3° |
| C12 | C13 | C14 | H141 | 179.7° | 179.7° |
| C13 | C14 | C15 | H141 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.0° | 0.1° |
| C13 | C14 | C15 | H151 | 179.9° | 179.5° |
| C14 | C13 | C12 | H121 | 179.4° | 180.0° |
| C14 | C15 | C16 | H151 | 180.0° | 179.4° |
| C15 | C14 | C13 | H131 | 179.7° | 180.0° |
| C14 | C15 | C16 | H161 | 179.9° | 179.4° |
| C16 | C15 | C14 | H141 | 180.0° | 180.0° |
| H131 | C13 | C12 | H121 | 0.6° | 0.3° |
| H131 | C13 | C14 | H141 | 0.3° | 0.0° |
| H151 | C15 | C14 | H141 | 0.1° | 0.5° |
| H151 | C15 | C16 | H161 | 0.2° | 0.0° |
| H062 | C06 | H063 | H061 | 120.0° | 119.9° |
| H062 | C06 | N05 | H051 | 58.3° | 120.0° |
| H063 | C06 | N05 | H051 | 178.2° | 0.0° |
| H061 | C06 | N05 | H051 | 61.8° | 120.0° |
