A1Z
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O09 | C07 | doub | 1.21Å | 1.33Å | |
| O08 | C07 | sing | 1.34Å | 1.20Å | |
| C07 | C06 | sing | 1.51Å | 1.47Å | |
| O10 | C04 | doub | 1.22Å | 1.18Å | |
| C06 | N05 | sing | 1.46Å | 1.51Å | |
| C04 | N05 | sing | 1.35Å | 1.40Å | |
| C04 | C03 | sing | 1.48Å | 1.53Å | |
| N11 | C03 | doub | 1.33Å | 1.33Å | Aromatic |
| N11 | C12 | sing | 1.31Å | 1.33Å | Aromatic |
| C03 | C02 | sing | 1.40Å | 1.37Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.37Å | Aromatic |
| C02 | O01 | sing | 1.36Å | 1.44Å | |
| C02 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.48Å | 1.55Å | |
| C20 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.37Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | CL | sing | 1.74Å | 1.79Å | |
| O01 | H011 | sing | 0.97Å | 0.95Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| O08 | H1 | sing | 0.97Å | 0.95Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O09 | C07 | O08 | 120.8° | 120.0° |
| O09 | C07 | C06 | 119.5° | 120.0° |
| O08 | C07 | C06 | 119.7° | 120.0° |
| C07 | O08 | H1 | 109.5° | 117.0° |
| C07 | C06 | N05 | 110.5° | 109.5° |
| C07 | C06 | H061 | 109.2° | 109.5° |
| C07 | C06 | H062 | 109.2° | 109.4° |
| O10 | C04 | N05 | 119.2° | 120.0° |
| O10 | C04 | C03 | 119.9° | 120.0° |
| C06 | N05 | C04 | 119.6° | 120.0° |
| C06 | N05 | H051 | 120.2° | 120.0° |
| N05 | C06 | H061 | 109.2° | 109.5° |
| N05 | C06 | H062 | 109.2° | 109.5° |
| N05 | C04 | C03 | 120.9° | 120.0° |
| C04 | N05 | H051 | 120.2° | 120.0° |
| C04 | C03 | N11 | 118.7° | 119.6° |
| C04 | C03 | C02 | 120.0° | 119.7° |
| C03 | N11 | C12 | 121.1° | 121.8° |
| N11 | C03 | C02 | 121.3° | 120.7° |
| N11 | C12 | C13 | 121.2° | 120.9° |
| N11 | C12 | H121 | 119.4° | 119.5° |
| C03 | C02 | O01 | 120.8° | 120.5° |
| C03 | C02 | C21 | 119.1° | 119.0° |
| C12 | C13 | C21 | 119.3° | 119.2° |
| C12 | C13 | C14 | 119.1° | 120.4° |
| C13 | C12 | H121 | 119.4° | 119.6° |
| O01 | C02 | C21 | 120.2° | 120.5° |
| C02 | O01 | H011 | 109.5° | 114.0° |
| C02 | C21 | C13 | 118.0° | 118.4° |
| C02 | C21 | H211 | 121.0° | 120.8° |
| C21 | C13 | C14 | 121.6° | 120.4° |
| C13 | C21 | H211 | 121.0° | 120.8° |
| C13 | C14 | C20 | 120.5° | 120.1° |
| C13 | C14 | C15 | 119.2° | 120.2° |
| C14 | C20 | C19 | 120.0° | 119.9° |
| C20 | C14 | C15 | 120.2° | 119.7° |
| C14 | C20 | H201 | 120.0° | 120.1° |
| C20 | C19 | C18 | 120.0° | 120.1° |
| C20 | C19 | H191 | 120.0° | 119.9° |
| C19 | C20 | H201 | 120.0° | 120.1° |
| C14 | C15 | C16 | 119.9° | 119.9° |
| C14 | C15 | H151 | 120.1° | 120.1° |
| C19 | C18 | C16 | 119.9° | 120.2° |
| C19 | C18 | H181 | 120.0° | 119.9° |
| C18 | C19 | H191 | 120.0° | 120.0° |
| C15 | C16 | C18 | 119.9° | 120.1° |
| C15 | C16 | CL | 119.7° | 120.0° |
| C16 | C15 | H151 | 120.0° | 120.1° |
| C18 | C16 | CL | 120.4° | 119.9° |
| C16 | C18 | H181 | 120.0° | 119.9° |
| H061 | C06 | H062 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O09 | C07 | O08 | C06 | 179.0° | 180.0° |
| O09 | C07 | C06 | N05 | 38.6° | 0.0° |
| O09 | C07 | C06 | H061 | 81.6° | 120.1° |
| O09 | C07 | C06 | H062 | 158.7° | 120.0° |
| O09 | C07 | O08 | H1 | 0.0° | 0.1° |
| O08 | C07 | C06 | N05 | 140.4° | 180.0° |
| O08 | C07 | C06 | H061 | 99.4° | 60.0° |
| O08 | C07 | C06 | H062 | 20.2° | 60.0° |
| C07 | C06 | N05 | H061 | 120.2° | 120.1° |
| C07 | C06 | N05 | H062 | 120.2° | 120.0° |
| C07 | C06 | N05 | C04 | 100.3° | 180.0° |
| C07 | C06 | N05 | H051 | 79.7° | 0.0° |
| C07 | C06 | H061 | H062 | 119.5° | 119.9° |
| C06 | C07 | O08 | H1 | 179.0° | 180.0° |
| O10 | C04 | N05 | C06 | 0.9° | 0.0° |
| O10 | C04 | N05 | C03 | 178.9° | 180.0° |
| O10 | C04 | C03 | N11 | 2.2° | 180.0° |
| O10 | C04 | C03 | C02 | 177.7° | 0.0° |
| O10 | C04 | N05 | H051 | 179.1° | 180.0° |
| C06 | N05 | C04 | H051 | 180.0° | 180.0° |
| C06 | N05 | C04 | C03 | 179.7° | 180.0° |
| N05 | C06 | H061 | H062 | 119.5° | 120.0° |
| N05 | C04 | C03 | N11 | 178.9° | 0.1° |
| N05 | C04 | C03 | C02 | 1.2° | 180.0° |
| C04 | N05 | C06 | H061 | 19.9° | 59.9° |
| C04 | N05 | C06 | H062 | 139.6° | 60.1° |
| C04 | C03 | N11 | C02 | 179.9° | 179.9° |
| C04 | C03 | N11 | C12 | 180.0° | 180.0° |
| C04 | C03 | C02 | O01 | 0.1° | 0.0° |
| C04 | C03 | C02 | C21 | 179.9° | 179.7° |
| C03 | C04 | N05 | H051 | 0.2° | 0.0° |
| C03 | N11 | C12 | C13 | 0.1° | 0.0° |
| N11 | C03 | C02 | O01 | 180.0° | 179.9° |
| N11 | C03 | C02 | C21 | 0.0° | 0.2° |
| C03 | N11 | C12 | H121 | 179.9° | 179.9° |
| C12 | N11 | C03 | C02 | 0.1° | 0.0° |
| N11 | C12 | C13 | H121 | 180.0° | 179.9° |
| N11 | C12 | C13 | C21 | 0.0° | 0.2° |
| N11 | C12 | C13 | C14 | 180.0° | 179.9° |
| C03 | C02 | O01 | C21 | 180.0° | 179.7° |
| C03 | C02 | C21 | C13 | 0.1° | 0.5° |
| C03 | C02 | O01 | H011 | 180.0° | 89.7° |
| C03 | C02 | C21 | H211 | 179.9° | 179.8° |
| C12 | C13 | C21 | C02 | 0.1° | 0.5° |
| C12 | C13 | C21 | C14 | 179.9° | 179.8° |
| C12 | C13 | C14 | C20 | 121.3° | 179.7° |
| C12 | C13 | C14 | C15 | 58.0° | 0.0° |
| C12 | C13 | C21 | H211 | 179.9° | 179.8° |
| O01 | C02 | C21 | C13 | 179.9° | 179.8° |
| O01 | C02 | C21 | H211 | 0.1° | 0.0° |
| C02 | C21 | C13 | H211 | 180.0° | 179.8° |
| C02 | C21 | C13 | C14 | 180.0° | 179.7° |
| C21 | C02 | O01 | H011 | 0.0° | 90.0° |
| C21 | C13 | C14 | C20 | 58.6° | 0.1° |
| C21 | C13 | C14 | C15 | 122.1° | 179.8° |
| C21 | C13 | C12 | H121 | 180.0° | 179.8° |
| C13 | C14 | C20 | C15 | 179.3° | 179.7° |
| C13 | C14 | C20 | C19 | 179.7° | 179.8° |
| C13 | C14 | C15 | C16 | 179.8° | 180.0° |
| C14 | C13 | C12 | H121 | 0.0° | 0.0° |
| C14 | C13 | C21 | H211 | 0.0° | 0.1° |
| C13 | C14 | C15 | H151 | 0.3° | 0.1° |
| C13 | C14 | C20 | H201 | 0.2° | 0.0° |
| C14 | C20 | C19 | H201 | 180.0° | 179.8° |
| C14 | C20 | C19 | C18 | 0.2° | 0.5° |
| C20 | C14 | C15 | C16 | 0.5° | 0.3° |
| C20 | C14 | C15 | H151 | 179.6° | 179.8° |
| C14 | C20 | C19 | H191 | 179.8° | 179.8° |
| C19 | C20 | C14 | C15 | 0.4° | 0.5° |
| C20 | C19 | C18 | H191 | 180.0° | 179.7° |
| C20 | C19 | C18 | C16 | 0.1° | 0.3° |
| C20 | C19 | C18 | H181 | 180.0° | 179.8° |
| C14 | C15 | C16 | H151 | 180.0° | 179.9° |
| C14 | C15 | C16 | C18 | 0.3° | 0.0° |
| C14 | C15 | C16 | CL | 179.8° | 180.0° |
| C15 | C14 | C20 | H201 | 179.6° | 179.7° |
| C19 | C18 | C16 | C15 | 0.1° | 0.0° |
| C19 | C18 | C16 | H181 | 180.0° | 179.9° |
| C19 | C18 | C16 | CL | 180.0° | 180.0° |
| C18 | C19 | C20 | H201 | 179.8° | 179.7° |
| C15 | C16 | C18 | CL | 179.9° | 180.0° |
| C15 | C16 | C18 | H181 | 179.9° | 180.0° |
| C18 | C16 | C15 | H151 | 179.8° | 180.0° |
| C16 | C18 | C19 | H191 | 180.0° | 180.0° |
| CL | C16 | C15 | H151 | 0.2° | 0.0° |
| CL | C16 | C18 | H181 | 0.0° | 0.0° |
| H051 | N05 | C06 | H061 | 160.1° | 120.0° |
| H051 | N05 | C06 | H062 | 40.4° | 120.0° |
| H181 | C18 | C19 | H191 | 0.0° | 0.1° |
| H191 | C19 | C20 | H201 | 0.2° | 0.0° |
