A1I9I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C11 | doub | 1.22Å | 1.19Å | |
| N02 | N03 | sing | 1.28Å | 1.39Å | |
| N02 | C04 | sing | 1.46Å | 1.46Å | |
| N02 | C11 | sing | 1.35Å | 1.35Å | |
| N03 | C12 | doub | 1.30Å | 1.33Å | |
| C04 | C05 | sing | 1.51Å | 1.53Å | |
| C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C07 | sing | 1.38Å | 1.40Å | Aromatic |
| C06 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C08 | C15 | sing | 1.51Å | 1.52Å | |
| C11 | C13 | sing | 1.41Å | 1.39Å | |
| C12 | C14 | sing | 1.40Å | 1.39Å | |
| C12 | C16 | sing | 1.51Å | 1.52Å | |
| C13 | C14 | doub | 1.37Å | 1.36Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C11 | N02 | 119.2° | 120.4° |
| O01 | C11 | C13 | 119.6° | 120.3° |
| N03 | N02 | C04 | 119.6° | 119.1° |
| N03 | N02 | C11 | 118.9° | 121.7° |
| N02 | N03 | C12 | 120.8° | 122.4° |
| C04 | N02 | C11 | 121.4° | 119.2° |
| N02 | C04 | C05 | 115.4° | 109.5° |
| N02 | C04 | H041 | 108.0° | 109.5° |
| N02 | C04 | H042 | 108.0° | 109.5° |
| N02 | C11 | C13 | 121.1° | 119.3° |
| N03 | C12 | C14 | 120.6° | 120.5° |
| N03 | C12 | C16 | 118.3° | 119.7° |
| C04 | C05 | C06 | 120.0° | 120.0° |
| C04 | C05 | C07 | 121.0° | 120.0° |
| C05 | C04 | H041 | 108.0° | 109.4° |
| C05 | C04 | H042 | 108.0° | 109.5° |
| C06 | C05 | C07 | 119.0° | 120.0° |
| C05 | C06 | C09 | 121.5° | 120.0° |
| C05 | C06 | H061 | 119.3° | 119.9° |
| C05 | C07 | C10 | 120.3° | 120.0° |
| C05 | C07 | H071 | 119.8° | 120.0° |
| C06 | C09 | C08 | 119.0° | 120.0° |
| C09 | C06 | H061 | 119.2° | 120.1° |
| C06 | C09 | H091 | 120.5° | 120.0° |
| C07 | C10 | C08 | 119.7° | 120.0° |
| C07 | C10 | H101 | 120.2° | 120.0° |
| C10 | C07 | H071 | 119.9° | 120.0° |
| C09 | C08 | C10 | 120.5° | 120.0° |
| C09 | C08 | C15 | 118.9° | 120.0° |
| C08 | C09 | H091 | 120.5° | 120.0° |
| C10 | C08 | C15 | 120.6° | 120.0° |
| C08 | C10 | H101 | 120.1° | 120.0° |
| C08 | C15 | H153 | 109.5° | 109.5° |
| C08 | C15 | H152 | 109.5° | 109.5° |
| C08 | C15 | H151 | 109.5° | 109.5° |
| C11 | C13 | C14 | 118.6° | 117.8° |
| C11 | C13 | H131 | 120.7° | 121.1° |
| C14 | C12 | C16 | 121.2° | 119.8° |
| C12 | C14 | C13 | 120.0° | 118.3° |
| C12 | C14 | H141 | 120.0° | 120.9° |
| C12 | C16 | H161 | 109.5° | 109.5° |
| C12 | C16 | H162 | 109.4° | 109.4° |
| C12 | C16 | H163 | 109.5° | 109.5° |
| C14 | C13 | H131 | 120.7° | 121.1° |
| C13 | C14 | H141 | 119.9° | 120.8° |
| H041 | C04 | H042 | 109.4° | 109.5° |
| H153 | C15 | H152 | 109.5° | 109.5° |
| H153 | C15 | H151 | 109.4° | 109.4° |
| H152 | C15 | H151 | 109.4° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H161 | C16 | H163 | 109.4° | 109.5° |
| H162 | C16 | H163 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C11 | N02 | N03 | 179.1° | 179.7° |
| O01 | C11 | N02 | C04 | 0.9° | 0.3° |
| O01 | C11 | N02 | C13 | 179.6° | 179.8° |
| O01 | C11 | C13 | C14 | 179.6° | 179.8° |
| O01 | C11 | C13 | H131 | 0.4° | 0.3° |
| N03 | N02 | C04 | C11 | 178.2° | 180.0° |
| N03 | N02 | C04 | C05 | 83.0° | 90.0° |
| N03 | N02 | C11 | C13 | 1.3° | 0.0° |
| N02 | N03 | C12 | C14 | 0.1° | 0.0° |
| N02 | N03 | C12 | C16 | 178.9° | 180.0° |
| N03 | N02 | C04 | H041 | 156.1° | 150.0° |
| N03 | N02 | C04 | H042 | 37.9° | 30.0° |
| C04 | N02 | N03 | C12 | 179.1° | 180.0° |
| N02 | C04 | C05 | H041 | 120.9° | 120.0° |
| N02 | C04 | C05 | H042 | 120.9° | 120.0° |
| N02 | C04 | C05 | C06 | 70.9° | 90.0° |
| N02 | C04 | C05 | C07 | 110.7° | 89.6° |
| C04 | N02 | C11 | C13 | 179.5° | 180.0° |
| N02 | C04 | H041 | H042 | 117.3° | 120.1° |
| C11 | N02 | N03 | C12 | 0.8° | 0.0° |
| C11 | N02 | C04 | C05 | 98.8° | 90.0° |
| N02 | C11 | C13 | C14 | 0.8° | 0.0° |
| C11 | N02 | C04 | H041 | 22.1° | 30.0° |
| C11 | N02 | C04 | H042 | 140.3° | 150.0° |
| N02 | C11 | C13 | H131 | 179.2° | 180.0° |
| N03 | C12 | C14 | C16 | 178.8° | 179.9° |
| N03 | C12 | C14 | C13 | 0.6° | 0.1° |
| N03 | C12 | C14 | H141 | 179.4° | 180.0° |
| N03 | C12 | C16 | H161 | 0.0° | 90.0° |
| N03 | C12 | C16 | H162 | 120.0° | 30.0° |
| N03 | C12 | C16 | H163 | 120.0° | 149.9° |
| C04 | C05 | C06 | C07 | 178.4° | 179.6° |
| C04 | C05 | C06 | C09 | 179.8° | 180.0° |
| C04 | C05 | C07 | C10 | 179.0° | 179.7° |
| C05 | C04 | H041 | H042 | 117.3° | 120.0° |
| C04 | C05 | C06 | H061 | 0.2° | 0.0° |
| C04 | C05 | C07 | H071 | 1.0° | 0.4° |
| C05 | C06 | C09 | H061 | 180.0° | 180.0° |
| C06 | C05 | C07 | C10 | 0.6° | 0.1° |
| C05 | C06 | C09 | C08 | 1.7° | 0.4° |
| C06 | C05 | C04 | H041 | 50.0° | 150.0° |
| C06 | C05 | C04 | H042 | 168.2° | 30.0° |
| C06 | C05 | C07 | H071 | 179.4° | 180.0° |
| C05 | C06 | C09 | H091 | 178.3° | 180.0° |
| C07 | C05 | C06 | C09 | 1.8° | 0.4° |
| C05 | C07 | C10 | H071 | 180.0° | 179.9° |
| C05 | C07 | C10 | C08 | 0.7° | 0.2° |
| C05 | C07 | C10 | H101 | 179.3° | 179.9° |
| C07 | C05 | C04 | H041 | 128.4° | 30.4° |
| C07 | C05 | C04 | H042 | 10.2° | 150.4° |
| C07 | C05 | C06 | H061 | 178.2° | 179.6° |
| C06 | C09 | C08 | H091 | 180.0° | 179.7° |
| C06 | C09 | C08 | C10 | 0.3° | 0.0° |
| C06 | C09 | C08 | C15 | 178.9° | 180.0° |
| C07 | C10 | C08 | C09 | 0.8° | 0.3° |
| C07 | C10 | C08 | H101 | 180.0° | 179.7° |
| C07 | C10 | C08 | C15 | 179.9° | 179.7° |
| C09 | C08 | C10 | C15 | 179.2° | 180.0° |
| C09 | C08 | C10 | H101 | 179.2° | 180.0° |
| C08 | C09 | C06 | H061 | 178.3° | 179.6° |
| C09 | C08 | C15 | H153 | 89.6° | 90.0° |
| C09 | C08 | C15 | H152 | 150.4° | 150.0° |
| C09 | C08 | C15 | H151 | 30.4° | 30.0° |
| C08 | C10 | C07 | H071 | 179.3° | 179.7° |
| C10 | C08 | C09 | H091 | 179.7° | 179.7° |
| C10 | C08 | C15 | H153 | 89.6° | 90.0° |
| C10 | C08 | C15 | H152 | 30.4° | 30.0° |
| C10 | C08 | C15 | H151 | 150.4° | 150.0° |
| C15 | C08 | C10 | H101 | 0.0° | 0.0° |
| C15 | C08 | C09 | H091 | 1.1° | 0.3° |
| C08 | C15 | H153 | H152 | 120.0° | 120.0° |
| C08 | C15 | H153 | H151 | 120.0° | 120.0° |
| C08 | C15 | H152 | H151 | 120.0° | 120.0° |
| C11 | C13 | C14 | C12 | 0.1° | 0.0° |
| C11 | C13 | C14 | H131 | 180.0° | 180.0° |
| C11 | C13 | C14 | H141 | 179.9° | 180.0° |
| C12 | C14 | C13 | H141 | 180.0° | 180.0° |
| C12 | C14 | C13 | H131 | 179.9° | 180.0° |
| C14 | C12 | C16 | H161 | 178.8° | 90.0° |
| C14 | C12 | C16 | H162 | 61.2° | 150.0° |
| C14 | C12 | C16 | H163 | 58.8° | 30.0° |
| C16 | C12 | C14 | C13 | 179.4° | 180.0° |
| C16 | C12 | C14 | H141 | 0.6° | 0.0° |
| C12 | C16 | H161 | H162 | 120.0° | 120.0° |
| C12 | C16 | H161 | H163 | 120.0° | 120.0° |
| C12 | C16 | H162 | H163 | 120.0° | 119.9° |
| H101 | C10 | C07 | H071 | 0.7° | 0.0° |
| H061 | C06 | C09 | H091 | 1.7° | 0.0° |
| H131 | C13 | C14 | H141 | 0.1° | 0.0° |
| H153 | C15 | H152 | H151 | 119.9° | 120.0° |
| H161 | C16 | H162 | H163 | 120.0° | 120.1° |
