XMZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N06 | C07 | doub | 1.32Å | 1.35Å | Aromatic |
| N06 | C05 | sing | 1.32Å | 1.34Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.41Å | Aromatic |
| C05 | C04 | doub | 1.39Å | 1.33Å | Aromatic |
| C08 | C09 | sing | 1.51Å | 1.49Å | |
| C08 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
| C04 | O03 | sing | 1.36Å | 1.34Å | |
| C04 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C02 | O03 | sing | 1.43Å | 1.46Å | |
| C02 | C01 | sing | 1.53Å | 1.50Å | |
| C10 | C11 | sing | 1.48Å | 1.48Å | |
| O15 | C13 | doub | 1.22Å | 1.28Å | |
| C13 | O14 | sing | 1.35Å | 1.25Å | |
| C13 | C12 | sing | 1.47Å | 1.47Å | |
| C11 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C25 | sing | 1.47Å | 1.45Å | Aromatic |
| C12 | N16 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | doub | 1.40Å | 1.38Å | Aromatic |
| C25 | C17 | sing | 1.41Å | 1.41Å | Aromatic |
| C24 | C23 | sing | 1.37Å | 1.39Å | Aromatic |
| N16 | C17 | sing | 1.37Å | 1.36Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.42Å | Aromatic |
| C23 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| C19 | C21 | sing | 1.53Å | 1.53Å | |
| C19 | C20 | sing | 1.53Å | 1.50Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H093 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| N16 | H161 | sing | 0.97Å | 1.00Å | |
| O14 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | N06 | C05 | 123.1° | 122.2° |
| N06 | C07 | C08 | 119.6° | 121.0° |
| N06 | C07 | H071 | 120.2° | 119.5° |
| N06 | C05 | C04 | 117.2° | 120.8° |
| N06 | C05 | H051 | 121.4° | 119.6° |
| C07 | C08 | C09 | 117.9° | 120.5° |
| C07 | C08 | C10 | 118.7° | 119.0° |
| C08 | C07 | H071 | 120.2° | 119.4° |
| C05 | C04 | O03 | 118.0° | 120.6° |
| C05 | C04 | C10 | 124.5° | 118.9° |
| C04 | C05 | H051 | 121.4° | 119.6° |
| C09 | C08 | C10 | 123.4° | 120.5° |
| C08 | C09 | H092 | 109.5° | 109.5° |
| C08 | C09 | H091 | 109.5° | 109.5° |
| C08 | C09 | H093 | 109.5° | 109.4° |
| C08 | C10 | C04 | 116.8° | 118.1° |
| C08 | C10 | C11 | 121.9° | 120.9° |
| O03 | C04 | C10 | 117.5° | 120.6° |
| C04 | O03 | C02 | 118.0° | 117.0° |
| C04 | C10 | C11 | 121.3° | 121.0° |
| O03 | C02 | C01 | 106.9° | 109.5° |
| O03 | C02 | H022 | 110.1° | 109.5° |
| O03 | C02 | H021 | 110.1° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.4° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.4° | 109.5° |
| C01 | C02 | H022 | 110.1° | 109.5° |
| C01 | C02 | H021 | 110.1° | 109.5° |
| C10 | C11 | C12 | 130.4° | 126.8° |
| C10 | C11 | C25 | 123.5° | 126.8° |
| O15 | C13 | O14 | 121.8° | 120.0° |
| O15 | C13 | C12 | 116.1° | 120.0° |
| O14 | C13 | C12 | 121.9° | 120.0° |
| C13 | O14 | H1 | 109.5° | 114.0° |
| C13 | C12 | C11 | 132.3° | 125.5° |
| C13 | C12 | N16 | 117.6° | 125.5° |
| C12 | C11 | C25 | 106.1° | 106.5° |
| C11 | C12 | N16 | 110.0° | 109.0° |
| C11 | C25 | C24 | 132.4° | 133.6° |
| C11 | C25 | C17 | 106.6° | 106.4° |
| C12 | N16 | C17 | 108.7° | 110.1° |
| C12 | N16 | H161 | 125.7° | 125.0° |
| C24 | C25 | C17 | 121.0° | 120.0° |
| C25 | C24 | C23 | 117.7° | 119.8° |
| C25 | C24 | H241 | 121.2° | 120.1° |
| C25 | C17 | N16 | 108.6° | 108.0° |
| C25 | C17 | C18 | 121.8° | 119.2° |
| C24 | C23 | C22 | 121.4° | 120.5° |
| C24 | C23 | H231 | 119.3° | 119.7° |
| C23 | C24 | H241 | 121.2° | 120.1° |
| N16 | C17 | C18 | 129.5° | 132.8° |
| C17 | N16 | H161 | 125.7° | 124.9° |
| C17 | C18 | C22 | 115.4° | 119.8° |
| C17 | C18 | C19 | 122.9° | 120.1° |
| C23 | C22 | C18 | 122.7° | 120.7° |
| C23 | C22 | H221 | 118.7° | 119.6° |
| C22 | C23 | H231 | 119.3° | 119.8° |
| C22 | C18 | C19 | 121.7° | 120.1° |
| C18 | C22 | H221 | 118.6° | 119.7° |
| C18 | C19 | C21 | 108.8° | 109.4° |
| C18 | C19 | C20 | 113.5° | 109.5° |
| C18 | C19 | H191 | 107.7° | 109.5° |
| C21 | C19 | C20 | 111.4° | 109.5° |
| C21 | C19 | H191 | 107.4° | 109.5° |
| C19 | C21 | H213 | 109.5° | 109.5° |
| C19 | C21 | H211 | 109.5° | 109.5° |
| C19 | C21 | H212 | 109.5° | 109.5° |
| C20 | C19 | H191 | 107.8° | 109.4° |
| C19 | C20 | H203 | 109.5° | 109.4° |
| C19 | C20 | H202 | 109.5° | 109.5° |
| C19 | C20 | H201 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H022 | C02 | H021 | 109.5° | 109.5° |
| H092 | C09 | H091 | 109.5° | 109.5° |
| H092 | C09 | H093 | 109.5° | 109.5° |
| H091 | C09 | H093 | 109.4° | 109.4° |
| H203 | C20 | H202 | 109.5° | 109.5° |
| H203 | C20 | H201 | 109.5° | 109.5° |
| H202 | C20 | H201 | 109.5° | 109.5° |
| H213 | C21 | H211 | 109.5° | 109.5° |
| H213 | C21 | H212 | 109.5° | 109.4° |
| H211 | C21 | H212 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C07 | N06 | C05 | C04 | 1.1° | 0.3° |
| N06 | C07 | C08 | C09 | 177.9° | 179.9° |
| N06 | C07 | C08 | C10 | 0.5° | 0.0° |
| C07 | N06 | C05 | H051 | 178.9° | 179.7° |
| C05 | N06 | C07 | C08 | 1.2° | 0.3° |
| N06 | C05 | C04 | H051 | 180.0° | 180.0° |
| N06 | C05 | C04 | O03 | 179.0° | 179.9° |
| N06 | C05 | C04 | C10 | 0.3° | 0.0° |
| C05 | N06 | C07 | H071 | 178.7° | 179.6° |
| C07 | C08 | C09 | C10 | 178.4° | 179.9° |
| C07 | C08 | C10 | C04 | 0.2° | 0.3° |
| C07 | C08 | C10 | C11 | 179.8° | 180.0° |
| C07 | C08 | C09 | H092 | 90.7° | 90.0° |
| C07 | C08 | C09 | H091 | 149.3° | 150.0° |
| C07 | C08 | C09 | H093 | 29.3° | 30.0° |
| C05 | C04 | C10 | C08 | 0.3° | 0.3° |
| C05 | C04 | O03 | C10 | 178.8° | 180.0° |
| C05 | C04 | O03 | C02 | 11.9° | 0.0° |
| C05 | C04 | C10 | C11 | 179.9° | 180.0° |
| C09 | C08 | C10 | C04 | 178.6° | 179.7° |
| C09 | C08 | C10 | C11 | 1.8° | 0.1° |
| C09 | C08 | C07 | H071 | 2.1° | 0.0° |
| C08 | C09 | H092 | H091 | 120.0° | 120.0° |
| C08 | C09 | H092 | H093 | 120.0° | 120.0° |
| C08 | C09 | H091 | H093 | 120.0° | 119.9° |
| C08 | C10 | C04 | O03 | 178.4° | 179.7° |
| C08 | C10 | C04 | C11 | 179.6° | 179.7° |
| C08 | C10 | C11 | C12 | 55.9° | 90.3° |
| C08 | C10 | C11 | C25 | 123.6° | 89.5° |
| C10 | C08 | C07 | H071 | 179.5° | 180.0° |
| C10 | C08 | C09 | H092 | 90.9° | 90.0° |
| C10 | C08 | C09 | H091 | 29.1° | 30.1° |
| C10 | C08 | C09 | H093 | 149.1° | 150.0° |
| C04 | O03 | C02 | C01 | 169.4° | 180.0° |
| O03 | C04 | C10 | C11 | 1.2° | 0.0° |
| C04 | O03 | C02 | H022 | 71.0° | 60.0° |
| C04 | O03 | C02 | H021 | 49.8° | 60.0° |
| O03 | C04 | C05 | H051 | 0.9° | 0.0° |
| C10 | C04 | O03 | C02 | 169.3° | 180.0° |
| C04 | C10 | C11 | C12 | 123.7° | 90.0° |
| C04 | C10 | C11 | C25 | 56.8° | 90.2° |
| C10 | C04 | C05 | H051 | 179.7° | 180.0° |
| O03 | C02 | C01 | H022 | 119.6° | 120.0° |
| O03 | C02 | C01 | H021 | 119.6° | 120.0° |
| O03 | C02 | C01 | H013 | 180.0° | 180.0° |
| O03 | C02 | C01 | H012 | 60.0° | 60.0° |
| O03 | C02 | C01 | H011 | 60.0° | 60.0° |
| O03 | C02 | H022 | H021 | 121.2° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C01 | C02 | H022 | H021 | 121.2° | 120.0° |
| C10 | C11 | C12 | C13 | 4.6° | 0.1° |
| C10 | C11 | C12 | C25 | 179.6° | 179.8° |
| C10 | C11 | C12 | N16 | 179.4° | 180.0° |
| C10 | C11 | C25 | C24 | 0.8° | 0.1° |
| C10 | C11 | C25 | C17 | 179.9° | 180.0° |
| O15 | C13 | O14 | C12 | 173.8° | 180.0° |
| O15 | C13 | C12 | C11 | 30.7° | 0.0° |
| O15 | C13 | C12 | N16 | 145.1° | 179.9° |
| O15 | C13 | O14 | H1 | 0.0° | 0.0° |
| O14 | C13 | C12 | C11 | 155.2° | 180.0° |
| O14 | C13 | C12 | N16 | 29.0° | 0.1° |
| C13 | C12 | C11 | N16 | 176.1° | 179.9° |
| C13 | C12 | C11 | C25 | 175.8° | 179.7° |
| C13 | C12 | N16 | C17 | 176.1° | 179.8° |
| C13 | C12 | N16 | H161 | 3.9° | 0.0° |
| C12 | C13 | O14 | H1 | 173.8° | 180.0° |
| C12 | C11 | C25 | C24 | 179.6° | 179.7° |
| C12 | C11 | C25 | C17 | 0.2° | 0.2° |
| C11 | C12 | N16 | C17 | 0.6° | 0.1° |
| C11 | C12 | N16 | H161 | 179.4° | 179.9° |
| C25 | C11 | C12 | N16 | 0.2° | 0.2° |
| C11 | C25 | C24 | C17 | 179.3° | 179.9° |
| C11 | C25 | C24 | C23 | 176.9° | 180.0° |
| C11 | C25 | C17 | N16 | 0.6° | 0.1° |
| C11 | C25 | C17 | C18 | 175.4° | 180.0° |
| C11 | C25 | C24 | H241 | 3.1° | 0.1° |
| C12 | N16 | C17 | C25 | 0.8° | 0.0° |
| C12 | N16 | C17 | H161 | 180.0° | 179.8° |
| C12 | N16 | C17 | C18 | 174.8° | 179.8° |
| C25 | C24 | C23 | H241 | 180.0° | 179.9° |
| C24 | C25 | C17 | N16 | 179.9° | 179.8° |
| C24 | C25 | C17 | C18 | 4.1° | 0.1° |
| C25 | C24 | C23 | C22 | 0.6° | 0.1° |
| C25 | C24 | C23 | H231 | 179.4° | 179.9° |
| C17 | C25 | C24 | C23 | 2.4° | 0.1° |
| C25 | C17 | N16 | C18 | 175.6° | 179.8° |
| C25 | C17 | C18 | C22 | 3.8° | 0.0° |
| C25 | C17 | C18 | C19 | 177.5° | 180.0° |
| C17 | C25 | C24 | H241 | 177.6° | 180.0° |
| C25 | C17 | N16 | H161 | 179.2° | 179.8° |
| C24 | C23 | C22 | H231 | 180.0° | 180.0° |
| C24 | C23 | C22 | C18 | 0.6° | 0.0° |
| C24 | C23 | C22 | H221 | 179.4° | 180.0° |
| N16 | C17 | C18 | C22 | 178.9° | 179.8° |
| N16 | C17 | C18 | C19 | 2.4° | 0.2° |
| C17 | C18 | C22 | C23 | 2.1° | 0.0° |
| C17 | C18 | C22 | C19 | 178.7° | 180.0° |
| C17 | C18 | C19 | C21 | 103.7° | 120.0° |
| C17 | C18 | C19 | C20 | 131.6° | 120.0° |
| C17 | C18 | C19 | H191 | 12.4° | 0.0° |
| C17 | C18 | C22 | H221 | 177.9° | 180.0° |
| C18 | C17 | N16 | H161 | 5.2° | 0.0° |
| C23 | C22 | C18 | H221 | 180.0° | 180.0° |
| C23 | C22 | C18 | C19 | 179.2° | 180.0° |
| C22 | C23 | C24 | H241 | 179.4° | 180.0° |
| C22 | C18 | C19 | C21 | 77.6° | 60.0° |
| C22 | C18 | C19 | C20 | 47.1° | 60.0° |
| C22 | C18 | C19 | H191 | 166.3° | 180.0° |
| C18 | C22 | C23 | H231 | 179.4° | 180.0° |
| C18 | C19 | C21 | C20 | 125.9° | 120.0° |
| C18 | C19 | C21 | H191 | 116.3° | 120.0° |
| C18 | C19 | C20 | H191 | 119.2° | 120.0° |
| C18 | C19 | C20 | H203 | 180.0° | 60.0° |
| C18 | C19 | C20 | H202 | 60.0° | 180.0° |
| C18 | C19 | C20 | H201 | 60.0° | 60.0° |
| C18 | C19 | C21 | H213 | 180.0° | 60.1° |
| C18 | C19 | C21 | H211 | 60.0° | 60.0° |
| C18 | C19 | C21 | H212 | 60.0° | 180.0° |
| C19 | C18 | C22 | H221 | 0.8° | 0.0° |
| C21 | C19 | C20 | H191 | 117.5° | 120.0° |
| C21 | C19 | C20 | H203 | 56.7° | 60.0° |
| C21 | C19 | C20 | H202 | 63.3° | 60.0° |
| C21 | C19 | C20 | H201 | 176.7° | 180.0° |
| C19 | C21 | H213 | H211 | 120.0° | 120.1° |
| C19 | C21 | H213 | H212 | 120.0° | 120.0° |
| C19 | C21 | H211 | H212 | 120.0° | 120.0° |
| C19 | C20 | H203 | H202 | 120.0° | 120.0° |
| C19 | C20 | H203 | H201 | 120.0° | 120.0° |
| C19 | C20 | H202 | H201 | 120.0° | 120.0° |
| C20 | C19 | C21 | H213 | 54.1° | 60.0° |
| C20 | C19 | C21 | H211 | 174.1° | 180.0° |
| C20 | C19 | C21 | H212 | 65.9° | 60.0° |
| H191 | C19 | C20 | H203 | 60.8° | 180.0° |
| H191 | C19 | C20 | H202 | 179.2° | 60.0° |
| H191 | C19 | C20 | H201 | 59.2° | 60.0° |
| H191 | C19 | C21 | H213 | 63.7° | 180.0° |
| H191 | C19 | C21 | H211 | 56.3° | 60.0° |
| H191 | C19 | C21 | H212 | 176.3° | 60.0° |
| H013 | C01 | H012 | H011 | 120.0° | 120.0° |
| H013 | C01 | C02 | H022 | 60.4° | 60.0° |
| H013 | C01 | C02 | H021 | 60.4° | 60.0° |
| H012 | C01 | C02 | H022 | 179.6° | 60.0° |
| H012 | C01 | C02 | H021 | 59.6° | 180.0° |
| H011 | C01 | C02 | H022 | 59.6° | 180.0° |
| H011 | C01 | C02 | H021 | 179.6° | 60.0° |
| H092 | C09 | H091 | H093 | 120.0° | 120.0° |
| H203 | C20 | H202 | H201 | 120.0° | 120.0° |
| H213 | C21 | H211 | H212 | 120.0° | 119.9° |
| H221 | C22 | C23 | H231 | 0.5° | 0.1° |
| H231 | C23 | C24 | H241 | 0.6° | 0.0° |
