ZUP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
| C07 | N08 | sing | 1.32Å | 1.36Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| N08 | C09 | doub | 1.32Å | 1.36Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C05 | C04 | doub | 1.40Å | 1.39Å | Aromatic |
| C09 | C04 | sing | 1.41Å | 1.42Å | Aromatic |
| C09 | N10 | sing | 1.38Å | 1.42Å | |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | O17 | sing | 1.36Å | 1.39Å | |
| C11 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | N10 | sing | 1.40Å | 1.43Å | |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C02 | sing | 1.47Å | 1.50Å | |
| O17 | C18 | sing | 1.43Å | 1.43Å | |
| C21 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.51Å | 1.49Å | |
| C19 | C18 | sing | 1.53Å | 1.55Å | |
| C02 | O03 | doub | 1.22Å | 1.25Å | |
| C02 | O01 | sing | 1.35Å | 1.24Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| O01 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | C07 | N08 | 125.4° | 121.2° |
| C07 | C06 | C05 | 117.2° | 119.5° |
| C07 | C06 | H061 | 121.4° | 120.3° |
| C06 | C07 | H071 | 117.3° | 119.4° |
| C07 | N08 | C09 | 116.1° | 121.8° |
| N08 | C07 | H071 | 117.3° | 119.4° |
| C06 | C05 | C04 | 119.9° | 118.4° |
| C06 | C05 | H051 | 120.0° | 120.8° |
| C05 | C06 | H061 | 121.4° | 120.3° |
| C14 | C13 | C12 | 121.1° | 120.1° |
| C13 | C14 | C15 | 118.5° | 120.1° |
| C14 | C13 | H131 | 119.5° | 120.0° |
| C13 | C14 | H141 | 120.7° | 119.9° |
| C13 | C12 | C11 | 119.8° | 120.0° |
| C12 | C13 | H131 | 119.5° | 119.9° |
| C13 | C12 | H121 | 120.1° | 120.0° |
| N08 | C09 | C04 | 122.5° | 120.3° |
| N08 | C09 | N10 | 115.6° | 119.8° |
| C14 | C15 | C16 | 120.0° | 120.0° |
| C14 | C15 | O17 | 122.3° | 120.0° |
| C15 | C14 | H141 | 120.7° | 120.0° |
| C12 | C11 | C16 | 118.9° | 119.9° |
| C12 | C11 | N10 | 120.4° | 120.1° |
| C11 | C12 | H121 | 120.1° | 119.9° |
| C05 | C04 | C09 | 118.9° | 118.8° |
| C05 | C04 | C02 | 115.0° | 120.6° |
| C04 | C05 | H051 | 120.0° | 120.8° |
| C04 | C09 | N10 | 121.9° | 119.9° |
| C09 | C04 | C02 | 126.1° | 120.6° |
| C09 | N10 | C11 | 125.3° | 120.0° |
| C09 | N10 | H101 | 117.4° | 120.0° |
| C16 | C15 | O17 | 117.7° | 120.0° |
| C15 | C16 | C11 | 121.8° | 119.9° |
| C15 | C16 | H161 | 119.1° | 120.1° |
| C15 | O17 | C18 | 119.6° | 117.0° |
| C16 | C11 | N10 | 120.7° | 120.1° |
| C11 | C16 | H161 | 119.1° | 120.0° |
| C11 | N10 | H101 | 117.3° | 120.0° |
| C23 | C22 | C21 | 119.5° | 120.0° |
| C22 | C23 | C24 | 118.9° | 120.0° |
| C23 | C22 | H221 | 120.3° | 120.0° |
| C22 | C23 | H231 | 120.5° | 120.0° |
| C22 | C21 | C20 | 121.8° | 120.0° |
| C22 | C21 | H211 | 119.1° | 120.0° |
| C21 | C22 | H221 | 120.2° | 120.0° |
| C23 | C24 | C25 | 120.9° | 120.0° |
| C23 | C24 | H241 | 119.5° | 120.0° |
| C24 | C23 | H231 | 120.6° | 120.0° |
| C04 | C02 | O03 | 116.9° | 120.0° |
| C04 | C02 | O01 | 115.9° | 120.0° |
| O17 | C18 | C19 | 110.9° | 109.5° |
| O17 | C18 | H181 | 109.1° | 109.5° |
| O17 | C18 | H182 | 109.1° | 109.5° |
| C21 | C20 | C25 | 118.2° | 120.0° |
| C21 | C20 | C19 | 117.7° | 120.0° |
| C20 | C21 | H211 | 119.1° | 120.0° |
| C24 | C25 | C20 | 120.7° | 120.0° |
| C25 | C24 | H241 | 119.5° | 120.0° |
| C24 | C25 | H251 | 119.7° | 120.0° |
| C25 | C20 | C19 | 124.1° | 120.0° |
| C20 | C25 | H251 | 119.7° | 120.0° |
| C20 | C19 | C18 | 119.3° | 109.5° |
| C20 | C19 | H191 | 107.0° | 109.5° |
| C20 | C19 | H192 | 107.0° | 109.5° |
| C19 | C18 | H181 | 109.1° | 109.4° |
| C19 | C18 | H182 | 109.1° | 109.4° |
| C18 | C19 | H191 | 106.9° | 109.5° |
| C18 | C19 | H192 | 107.0° | 109.5° |
| O03 | C02 | O01 | 127.2° | 120.0° |
| C02 | O01 | H1 | 109.5° | 117.0° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | C07 | N08 | H071 | 180.0° | 180.0° |
| C07 | C06 | C05 | H061 | 180.0° | 180.0° |
| C06 | C07 | N08 | C09 | 0.6° | 0.2° |
| C07 | C06 | C05 | C04 | 0.3° | 0.0° |
| C07 | C06 | C05 | H051 | 179.7° | 179.9° |
| N08 | C07 | C06 | C05 | 0.4° | 0.0° |
| C07 | N08 | C09 | C04 | 0.9° | 0.5° |
| C07 | N08 | C09 | N10 | 179.4° | 179.7° |
| N08 | C07 | C06 | H061 | 179.7° | 180.0° |
| C06 | C05 | C04 | H051 | 180.0° | 179.9° |
| C06 | C05 | C04 | C09 | 0.6° | 0.3° |
| C06 | C05 | C04 | C02 | 179.2° | 180.0° |
| C05 | C06 | C07 | H071 | 179.6° | 180.0° |
| C14 | C13 | C12 | H131 | 180.0° | 179.8° |
| C13 | C14 | C15 | H141 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.4° | 0.0° |
| C13 | C14 | C15 | C16 | 1.0° | 0.0° |
| C13 | C14 | C15 | O17 | 178.7° | 179.9° |
| C14 | C13 | C12 | H121 | 179.6° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.1° |
| C13 | C12 | C11 | H121 | 180.0° | 180.0° |
| C13 | C12 | C11 | C16 | 0.2° | 0.0° |
| C13 | C12 | C11 | N10 | 179.5° | 179.9° |
| C12 | C13 | C14 | H141 | 180.0° | 180.0° |
| N08 | C09 | C04 | C05 | 0.9° | 0.5° |
| N08 | C09 | C04 | N10 | 178.4° | 179.8° |
| N08 | C09 | N10 | C11 | 15.1° | 7.2° |
| N08 | C09 | C04 | C02 | 179.3° | 179.7° |
| C09 | N08 | C07 | H071 | 179.3° | 179.7° |
| N08 | C09 | N10 | H101 | 164.9° | 172.8° |
| C14 | C15 | C16 | O17 | 177.8° | 179.9° |
| C14 | C15 | C16 | C11 | 1.7° | 0.1° |
| C14 | C15 | O17 | C18 | 157.9° | 0.1° |
| C15 | C14 | C13 | H131 | 179.9° | 179.8° |
| C14 | C15 | C16 | H161 | 178.3° | 179.9° |
| C12 | C11 | N10 | C09 | 62.5° | 37.6° |
| C12 | C11 | C16 | C15 | 1.2° | 0.1° |
| C12 | C11 | C16 | N10 | 179.3° | 179.9° |
| C11 | C12 | C13 | H131 | 179.6° | 179.8° |
| C12 | C11 | C16 | H161 | 178.7° | 179.9° |
| C12 | C11 | N10 | H101 | 117.5° | 142.4° |
| C05 | C04 | C09 | C02 | 178.4° | 179.7° |
| C05 | C04 | C09 | N10 | 179.3° | 179.7° |
| C05 | C04 | C02 | O03 | 8.2° | 174.2° |
| C05 | C04 | C02 | O01 | 170.1° | 5.8° |
| C04 | C05 | C06 | H061 | 179.7° | 180.0° |
| C04 | C09 | N10 | C11 | 166.4° | 173.0° |
| C09 | C04 | C02 | O03 | 173.4° | 5.5° |
| C09 | C04 | C02 | O01 | 8.4° | 174.4° |
| C09 | C04 | C05 | H051 | 179.4° | 179.8° |
| C04 | C09 | N10 | H101 | 13.6° | 7.0° |
| C09 | N10 | C11 | C16 | 116.8° | 142.3° |
| C09 | N10 | C11 | H101 | 180.0° | 180.0° |
| N10 | C09 | C04 | C02 | 2.3° | 0.1° |
| C15 | C16 | C11 | H161 | 180.0° | 180.0° |
| C15 | C16 | C11 | N10 | 179.4° | 180.0° |
| C16 | C15 | O17 | C18 | 24.4° | 180.0° |
| C16 | C15 | C14 | H141 | 179.0° | 179.9° |
| O17 | C15 | C16 | C11 | 179.4° | 180.0° |
| C15 | O17 | C18 | C19 | 116.0° | 180.0° |
| O17 | C15 | C14 | H141 | 1.3° | 0.0° |
| O17 | C15 | C16 | H161 | 0.5° | 0.0° |
| C15 | O17 | C18 | H181 | 123.8° | 60.0° |
| C15 | O17 | C18 | H182 | 4.2° | 60.1° |
| C16 | C11 | C12 | H121 | 179.8° | 180.0° |
| C16 | C11 | N10 | H101 | 63.2° | 37.7° |
| N10 | C11 | C12 | H121 | 0.5° | 0.1° |
| N10 | C11 | C16 | H161 | 0.6° | 0.0° |
| C23 | C22 | C21 | H221 | 180.0° | 180.0° |
| C22 | C23 | C24 | H231 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 0.1° | 0.0° |
| C22 | C23 | C24 | C25 | 0.5° | 0.1° |
| C23 | C22 | C21 | H211 | 179.9° | 180.0° |
| C22 | C23 | C24 | H241 | 179.5° | 180.0° |
| C21 | C22 | C23 | C24 | 0.2° | 0.0° |
| C22 | C21 | C20 | H211 | 180.0° | 180.0° |
| C22 | C21 | C20 | C25 | 0.1° | 0.0° |
| C22 | C21 | C20 | C19 | 179.0° | 179.7° |
| C21 | C22 | C23 | H231 | 179.8° | 180.0° |
| C23 | C24 | C25 | H241 | 180.0° | 179.9° |
| C23 | C24 | C25 | C20 | 0.6° | 0.2° |
| C24 | C23 | C22 | H221 | 179.8° | 180.0° |
| C23 | C24 | C25 | H251 | 179.5° | 179.7° |
| C04 | C02 | O03 | O01 | 178.0° | 180.0° |
| C02 | C04 | C05 | H051 | 0.9° | 0.1° |
| C04 | C02 | O01 | H1 | 178.0° | 180.0° |
| O17 | C18 | C19 | C20 | 59.4° | 180.0° |
| O17 | C18 | C19 | H181 | 120.2° | 120.1° |
| O17 | C18 | C19 | H182 | 120.2° | 120.0° |
| O17 | C18 | H181 | H182 | 119.3° | 120.1° |
| O17 | C18 | C19 | H191 | 62.0° | 60.0° |
| O17 | C18 | C19 | H192 | 179.2° | 60.0° |
| C21 | C20 | C25 | C24 | 0.3° | 0.1° |
| C21 | C20 | C25 | C19 | 178.9° | 179.7° |
| C21 | C20 | C19 | C18 | 142.4° | 90.3° |
| C20 | C21 | C22 | H221 | 179.9° | 180.0° |
| C21 | C20 | C19 | H191 | 21.0° | 29.7° |
| C21 | C20 | C19 | H192 | 96.2° | 149.7° |
| C21 | C20 | C25 | H251 | 179.8° | 179.7° |
| C24 | C25 | C20 | H251 | 180.0° | 179.8° |
| C24 | C25 | C20 | C19 | 178.7° | 179.8° |
| C25 | C24 | C23 | H231 | 179.5° | 179.9° |
| C25 | C20 | C19 | C18 | 38.7° | 90.0° |
| C25 | C20 | C21 | H211 | 179.9° | 179.9° |
| C20 | C25 | C24 | H241 | 179.4° | 180.0° |
| C25 | C20 | C19 | H191 | 160.1° | 149.9° |
| C25 | C20 | C19 | H192 | 82.7° | 30.0° |
| C20 | C19 | C18 | H191 | 121.4° | 120.0° |
| C20 | C19 | C18 | H192 | 121.4° | 120.0° |
| C19 | C20 | C21 | H211 | 1.0° | 0.3° |
| C20 | C19 | C18 | H181 | 60.8° | 59.9° |
| C20 | C19 | C18 | H182 | 179.6° | 60.0° |
| C20 | C19 | H191 | H192 | 115.6° | 120.0° |
| C19 | C20 | C25 | H251 | 1.3° | 0.1° |
| C19 | C18 | H181 | H182 | 119.4° | 119.9° |
| C18 | C19 | H191 | H192 | 115.5° | 120.0° |
| O03 | C02 | O01 | H1 | 0.0° | 0.0° |
| H131 | C13 | C12 | H121 | 0.4° | 0.2° |
| H131 | C13 | C14 | H141 | 0.0° | 0.1° |
| H211 | C21 | C22 | H221 | 0.1° | 0.1° |
| H221 | C22 | C23 | H231 | 0.2° | 0.1° |
| H241 | C24 | C23 | H231 | 0.6° | 0.0° |
| H241 | C24 | C25 | H251 | 0.6° | 0.2° |
| H051 | C05 | C06 | H061 | 0.3° | 0.1° |
| H061 | C06 | C07 | H071 | 0.3° | 0.0° |
| H181 | C18 | C19 | H191 | 177.8° | 180.0° |
| H181 | C18 | C19 | H192 | 60.6° | 60.1° |
| H182 | C18 | C19 | H191 | 58.2° | 60.0° |
| H182 | C18 | C19 | H192 | 59.0° | 179.9° |
