QEE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | N13 | doub | 1.31Å | 1.33Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| N13 | N12 | sing | 1.40Å | 1.37Å | Aromatic |
| N17 | N18 | doub | 1.29Å | 1.36Å | Aromatic |
| N17 | N16 | sing | 1.29Å | 1.36Å | Aromatic |
| N18 | C19 | sing | 1.34Å | 1.33Å | Aromatic |
| C15 | N16 | sing | 1.41Å | 1.45Å | |
| C15 | C21 | doub | 1.36Å | 1.37Å | Aromatic |
| N16 | C20 | sing | 1.36Å | 1.31Å | Aromatic |
| N12 | C21 | sing | 1.36Å | 1.31Å | Aromatic |
| N12 | C11 | sing | 1.39Å | 1.45Å | |
| N10 | C09 | doub | 1.32Å | 1.32Å | Aromatic |
| N10 | C11 | sing | 1.33Å | 1.32Å | Aromatic |
| C19 | C20 | doub | 1.36Å | 1.39Å | Aromatic |
| C21 | O22 | sing | 1.36Å | 1.40Å | |
| C09 | C08 | sing | 1.40Å | 1.38Å | Aromatic |
| C11 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C08 | C02 | sing | 1.48Å | 1.52Å | |
| C08 | C24 | doub | 1.40Å | 1.38Å | Aromatic |
| O01 | C02 | doub | 1.22Å | 1.19Å | |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | O03 | sing | 1.35Å | 1.40Å | |
| O03 | C04 | sing | 1.45Å | 1.40Å | |
| C07 | C04 | sing | 1.53Å | 1.53Å | |
| C05 | C04 | sing | 1.53Å | 1.52Å | |
| C04 | C06 | sing | 1.53Å | 1.53Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H053 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H063 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H073 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| O22 | H221 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N13 | C14 | C15 | 107.5° | 108.4° |
| C14 | N13 | N12 | 107.5° | 108.5° |
| N13 | C14 | H141 | 126.2° | 125.8° |
| C14 | C15 | N16 | 126.2° | 126.1° |
| C14 | C15 | C21 | 107.4° | 107.8° |
| C15 | C14 | H141 | 126.3° | 125.8° |
| N13 | N12 | C21 | 110.2° | 107.9° |
| N13 | N12 | C11 | 123.4° | 126.0° |
| N18 | N17 | N16 | 107.8° | 110.3° |
| N17 | N18 | C19 | 107.6° | 109.1° |
| N17 | N16 | C15 | 125.7° | 126.0° |
| N17 | N16 | C20 | 108.9° | 108.1° |
| N18 | C19 | C20 | 108.1° | 106.5° |
| N18 | C19 | H191 | 126.0° | 126.8° |
| N16 | C15 | C21 | 126.4° | 126.1° |
| C15 | N16 | C20 | 125.4° | 125.9° |
| C15 | C21 | N12 | 107.3° | 107.4° |
| C15 | C21 | O22 | 125.3° | 126.3° |
| N16 | C20 | C19 | 107.7° | 106.0° |
| N16 | C20 | H201 | 126.2° | 127.0° |
| C21 | N12 | C11 | 126.3° | 126.1° |
| N12 | C21 | O22 | 127.4° | 126.3° |
| N12 | C11 | N10 | 117.8° | 119.5° |
| N12 | C11 | C23 | 120.5° | 119.6° |
| C09 | N10 | C11 | 121.4° | 121.8° |
| N10 | C09 | C08 | 120.1° | 120.6° |
| N10 | C09 | H091 | 119.9° | 119.6° |
| N10 | C11 | C23 | 121.7° | 120.9° |
| C19 | C20 | H201 | 126.2° | 127.0° |
| C20 | C19 | H191 | 126.0° | 126.7° |
| C21 | O22 | H221 | 109.5° | 114.0° |
| C09 | C08 | C02 | 120.8° | 120.5° |
| C09 | C08 | C24 | 120.3° | 119.0° |
| C08 | C09 | H091 | 120.0° | 119.7° |
| C11 | C23 | C24 | 118.6° | 119.3° |
| C11 | C23 | H231 | 120.7° | 120.4° |
| C02 | C08 | C24 | 118.9° | 120.5° |
| C08 | C02 | O01 | 120.5° | 120.0° |
| C08 | C02 | O03 | 117.3° | 120.0° |
| C08 | C24 | C23 | 118.0° | 118.3° |
| C08 | C24 | H241 | 121.0° | 120.8° |
| O01 | C02 | O03 | 122.2° | 120.0° |
| C23 | C24 | H241 | 121.0° | 120.9° |
| C24 | C23 | H231 | 120.7° | 120.3° |
| C02 | O03 | C04 | 117.9° | 117.0° |
| O03 | C04 | C07 | 110.9° | 109.5° |
| O03 | C04 | C05 | 110.0° | 109.5° |
| O03 | C04 | C06 | 107.2° | 109.5° |
| C07 | C04 | C05 | 110.5° | 109.5° |
| C07 | C04 | C06 | 109.3° | 109.4° |
| C04 | C07 | H072 | 109.5° | 109.5° |
| C04 | C07 | H073 | 109.5° | 109.4° |
| C04 | C07 | H071 | 109.5° | 109.4° |
| C05 | C04 | C06 | 108.9° | 109.4° |
| C04 | C05 | H051 | 109.5° | 109.5° |
| C04 | C05 | H053 | 109.5° | 109.5° |
| C04 | C05 | H052 | 109.4° | 109.5° |
| C04 | C06 | H061 | 109.5° | 109.5° |
| C04 | C06 | H063 | 109.5° | 109.5° |
| C04 | C06 | H062 | 109.5° | 109.5° |
| H051 | C05 | H053 | 109.5° | 109.4° |
| H051 | C05 | H052 | 109.5° | 109.5° |
| H053 | C05 | H052 | 109.5° | 109.5° |
| H061 | C06 | H063 | 109.5° | 109.5° |
| H061 | C06 | H062 | 109.4° | 109.5° |
| H063 | C06 | H062 | 109.5° | 109.5° |
| H072 | C07 | H073 | 109.5° | 109.5° |
| H072 | C07 | H071 | 109.5° | 109.5° |
| H073 | C07 | H071 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N13 | C14 | C15 | H141 | 180.0° | 179.9° |
| N13 | C14 | C15 | N16 | 179.9° | 179.9° |
| N13 | C14 | C15 | C21 | 0.2° | 0.4° |
| C14 | N13 | N12 | C21 | 1.3° | 0.1° |
| C14 | N13 | N12 | C11 | 178.3° | 179.8° |
| C15 | C14 | N13 | N12 | 0.9° | 0.2° |
| C14 | C15 | N16 | N17 | 61.5° | 179.5° |
| C14 | C15 | N16 | C21 | 179.9° | 179.5° |
| C14 | C15 | N16 | C20 | 119.1° | 0.5° |
| C14 | C15 | C21 | N12 | 0.6° | 0.4° |
| C14 | C15 | C21 | O22 | 179.9° | 179.6° |
| N13 | N12 | C21 | C15 | 1.2° | 0.3° |
| N13 | N12 | C21 | C11 | 176.8° | 179.7° |
| N13 | N12 | C11 | N10 | 2.9° | 155.4° |
| N13 | N12 | C21 | O22 | 179.4° | 179.7° |
| N13 | N12 | C11 | C23 | 179.3° | 24.7° |
| N12 | N13 | C14 | H141 | 179.1° | 179.9° |
| N18 | N17 | N16 | C15 | 179.8° | 179.9° |
| N18 | N17 | N16 | C20 | 0.4° | 0.1° |
| N17 | N18 | C19 | C20 | 0.1° | 0.2° |
| N17 | N18 | C19 | H191 | 179.9° | 179.9° |
| N16 | N17 | N18 | C19 | 0.3° | 0.0° |
| N17 | N16 | C15 | C20 | 179.4° | 180.0° |
| N17 | N16 | C15 | C21 | 118.6° | 0.1° |
| N17 | N16 | C20 | C19 | 0.3° | 0.2° |
| N17 | N16 | C20 | H201 | 179.7° | 180.0° |
| N18 | C19 | C20 | N16 | 0.1° | 0.2° |
| N18 | C19 | C20 | H191 | 180.0° | 179.9° |
| N18 | C19 | C20 | H201 | 179.9° | 180.0° |
| N16 | C15 | C21 | N12 | 179.3° | 180.0° |
| C15 | N16 | C20 | C19 | 179.7° | 179.8° |
| N16 | C15 | C21 | O22 | 0.1° | 0.1° |
| C15 | N16 | C20 | H201 | 0.2° | 0.0° |
| N16 | C15 | C14 | H141 | 0.1° | 0.2° |
| C21 | C15 | N16 | C20 | 60.8° | 179.9° |
| C15 | C21 | N12 | O22 | 179.4° | 179.9° |
| C15 | C21 | N12 | C11 | 178.0° | 180.0° |
| C21 | C15 | C14 | H141 | 179.8° | 179.7° |
| C15 | C21 | O22 | H221 | 180.0° | 90.0° |
| N16 | C20 | C19 | H201 | 180.0° | 179.8° |
| N16 | C20 | C19 | H191 | 179.9° | 179.8° |
| C21 | N12 | C11 | N10 | 173.5° | 25.0° |
| C21 | N12 | C11 | C23 | 4.3° | 154.9° |
| N12 | C21 | O22 | H221 | 0.7° | 89.9° |
| N12 | C11 | N10 | C09 | 178.8° | 179.7° |
| N12 | C11 | N10 | C23 | 177.8° | 180.0° |
| C11 | N12 | C21 | O22 | 2.6° | 0.1° |
| N12 | C11 | C23 | C24 | 178.6° | 180.0° |
| N12 | C11 | C23 | H231 | 1.4° | 0.0° |
| N10 | C09 | C08 | H091 | 180.0° | 180.0° |
| C09 | N10 | C11 | C23 | 1.0° | 0.3° |
| N10 | C09 | C08 | C02 | 179.9° | 180.0° |
| N10 | C09 | C08 | C24 | 0.2° | 0.0° |
| C11 | N10 | C09 | C08 | 0.7° | 0.3° |
| N10 | C11 | C23 | C24 | 0.9° | 0.0° |
| C11 | N10 | C09 | H091 | 179.3° | 179.7° |
| N10 | C11 | C23 | H231 | 179.1° | 180.0° |
| C09 | C08 | C02 | C24 | 179.7° | 180.0° |
| C09 | C08 | C02 | O01 | 11.9° | 180.0° |
| C09 | C08 | C24 | C23 | 0.2° | 0.3° |
| C09 | C08 | C02 | O03 | 168.5° | 0.0° |
| C09 | C08 | C24 | H241 | 179.8° | 180.0° |
| C11 | C23 | C24 | C08 | 0.5° | 0.3° |
| C11 | C23 | C24 | H231 | 180.0° | 180.0° |
| C11 | C23 | C24 | H241 | 179.5° | 180.0° |
| C08 | C02 | O01 | O03 | 179.6° | 180.0° |
| C02 | C08 | C24 | C23 | 179.9° | 179.7° |
| C08 | C02 | O03 | C04 | 165.5° | 180.0° |
| C02 | C08 | C24 | H241 | 0.1° | 0.0° |
| C02 | C08 | C09 | H091 | 0.1° | 0.0° |
| C24 | C08 | C02 | O01 | 168.4° | 0.0° |
| C08 | C24 | C23 | H241 | 180.0° | 179.6° |
| C24 | C08 | C02 | O03 | 11.2° | 179.9° |
| C24 | C08 | C09 | H091 | 179.7° | 179.9° |
| C08 | C24 | C23 | H231 | 179.5° | 179.7° |
| O01 | C02 | O03 | C04 | 14.0° | 0.0° |
| C02 | O03 | C04 | C07 | 65.5° | 60.0° |
| C02 | O03 | C04 | C05 | 57.1° | 180.0° |
| C02 | O03 | C04 | C06 | 175.3° | 60.0° |
| O03 | C04 | C07 | C05 | 122.3° | 120.1° |
| O03 | C04 | C07 | C06 | 117.9° | 120.0° |
| O03 | C04 | C05 | C06 | 117.1° | 120.0° |
| O03 | C04 | C05 | H051 | 180.0° | 60.0° |
| O03 | C04 | C05 | H053 | 60.0° | 60.0° |
| O03 | C04 | C05 | H052 | 60.0° | 180.0° |
| O03 | C04 | C06 | H061 | 180.0° | 180.0° |
| O03 | C04 | C06 | H063 | 60.0° | 60.0° |
| O03 | C04 | C06 | H062 | 60.0° | 60.0° |
| O03 | C04 | C07 | H072 | 180.0° | 180.0° |
| O03 | C04 | C07 | H073 | 60.0° | 60.0° |
| O03 | C04 | C07 | H071 | 60.0° | 60.0° |
| C07 | C04 | C05 | C06 | 120.0° | 119.9° |
| C07 | C04 | C05 | H051 | 57.2° | 180.0° |
| C07 | C04 | C05 | H053 | 177.2° | 60.1° |
| C07 | C04 | C05 | H052 | 62.8° | 60.0° |
| C07 | C04 | C06 | H061 | 59.8° | 60.0° |
| C07 | C04 | C06 | H063 | 60.3° | 60.0° |
| C07 | C04 | C06 | H062 | 179.7° | 180.0° |
| C04 | C07 | H072 | H073 | 120.0° | 119.9° |
| C04 | C07 | H072 | H071 | 120.0° | 120.0° |
| C04 | C07 | H073 | H071 | 120.0° | 120.0° |
| C04 | C05 | H051 | H053 | 120.0° | 120.0° |
| C04 | C05 | H051 | H052 | 120.0° | 120.1° |
| C04 | C05 | H053 | H052 | 120.0° | 120.1° |
| C05 | C04 | C06 | H061 | 61.0° | 60.0° |
| C05 | C04 | C06 | H063 | 178.9° | 180.0° |
| C05 | C04 | C06 | H062 | 58.9° | 60.0° |
| C05 | C04 | C07 | H072 | 57.7° | 59.9° |
| C05 | C04 | C07 | H073 | 62.3° | 60.0° |
| C05 | C04 | C07 | H071 | 177.7° | 180.0° |
| C06 | C04 | C05 | H051 | 62.9° | 60.0° |
| C06 | C04 | C05 | H053 | 57.2° | 180.0° |
| C06 | C04 | C05 | H052 | 177.1° | 60.0° |
| C04 | C06 | H061 | H063 | 120.0° | 120.0° |
| C04 | C06 | H061 | H062 | 120.0° | 120.0° |
| C04 | C06 | H063 | H062 | 120.0° | 120.0° |
| C06 | C04 | C07 | H072 | 62.1° | 60.0° |
| C06 | C04 | C07 | H073 | 177.9° | 180.0° |
| C06 | C04 | C07 | H071 | 57.9° | 60.0° |
| H201 | C20 | C19 | H191 | 0.1° | 0.0° |
| H241 | C24 | C23 | H231 | 0.5° | 0.0° |
| H051 | C05 | H053 | H052 | 120.0° | 120.0° |
| H061 | C06 | H063 | H062 | 120.0° | 120.0° |
| H072 | C07 | H073 | H071 | 120.0° | 120.1° |
