DQE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.53Å | 1.51Å | |
| C02 | O03 | sing | 1.45Å | 1.42Å | |
| O05 | C04 | doub | 1.22Å | 1.19Å | |
| O03 | C04 | sing | 1.35Å | 1.35Å | |
| C04 | C06 | sing | 1.47Å | 1.49Å | |
| C06 | C07 | doub | 1.36Å | 1.37Å | Aromatic |
| C06 | N20 | sing | 1.38Å | 1.34Å | Aromatic |
| C07 | C08 | sing | 1.42Å | 1.42Å | Aromatic |
| N20 | C19 | sing | 1.38Å | 1.36Å | Aromatic |
| C08 | C19 | doub | 1.41Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.40Å | 1.42Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
| C09 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.36Å | 1.39Å | Aromatic |
| C10 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.48Å | 1.42Å | |
| C11 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | N14 | doub | 1.32Å | 1.33Å | Aromatic |
| C13 | N14 | sing | 1.32Å | 1.31Å | Aromatic |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| N20 | H201 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | O03 | 106.6° | 109.4° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C01 | H011 | 109.5° | 109.4° |
| C01 | C02 | H021 | 110.2° | 109.5° |
| C01 | C02 | H022 | 110.2° | 109.4° |
| C02 | O03 | C04 | 114.0° | 116.9° |
| O03 | C02 | H021 | 110.2° | 109.5° |
| O03 | C02 | H022 | 110.2° | 109.5° |
| O05 | C04 | O03 | 124.3° | 120.0° |
| O05 | C04 | C06 | 123.3° | 120.0° |
| O03 | C04 | C06 | 111.0° | 119.9° |
| C04 | C06 | C07 | 126.3° | 125.4° |
| C04 | C06 | N20 | 124.1° | 125.4° |
| C07 | C06 | N20 | 109.4° | 109.2° |
| C06 | C07 | C08 | 106.5° | 107.7° |
| C06 | C07 | H071 | 126.7° | 126.1° |
| C06 | N20 | C19 | 109.4° | 108.9° |
| C06 | N20 | H201 | 125.3° | 125.6° |
| C07 | C08 | C19 | 106.4° | 107.0° |
| C07 | C08 | C09 | 133.4° | 133.3° |
| C08 | C07 | H071 | 126.7° | 126.2° |
| N20 | C19 | C08 | 108.3° | 107.3° |
| N20 | C19 | C18 | 131.2° | 133.0° |
| C19 | N20 | H201 | 125.3° | 125.5° |
| C19 | C08 | C09 | 120.2° | 119.7° |
| C08 | C19 | C18 | 120.5° | 119.7° |
| C08 | C09 | C10 | 120.1° | 119.5° |
| C08 | C09 | H091 | 120.0° | 120.3° |
| C19 | C18 | C17 | 118.3° | 120.3° |
| C19 | C18 | H181 | 120.8° | 119.9° |
| C09 | C10 | C17 | 118.8° | 120.2° |
| C09 | C10 | C11 | 122.5° | 120.0° |
| C10 | C09 | H091 | 120.0° | 120.2° |
| C18 | C17 | C10 | 122.1° | 120.7° |
| C18 | C17 | H171 | 118.9° | 119.7° |
| C17 | C18 | H181 | 120.8° | 119.9° |
| C17 | C10 | C11 | 118.4° | 119.9° |
| C10 | C17 | H171 | 118.9° | 119.6° |
| C10 | C11 | C16 | 119.4° | 120.9° |
| C10 | C11 | C12 | 127.4° | 120.9° |
| C16 | C11 | C12 | 113.1° | 118.2° |
| C11 | C16 | C15 | 122.2° | 119.0° |
| C11 | C16 | H161 | 118.9° | 120.5° |
| C11 | C12 | C13 | 121.7° | 119.0° |
| C11 | C12 | H121 | 119.2° | 120.5° |
| C16 | C15 | N14 | 122.5° | 120.9° |
| C16 | C15 | H151 | 118.7° | 119.6° |
| C15 | C16 | H161 | 118.9° | 120.5° |
| C12 | C13 | N14 | 122.5° | 120.9° |
| C13 | C12 | H121 | 119.2° | 120.5° |
| C12 | C13 | H131 | 118.7° | 119.6° |
| C15 | N14 | C13 | 117.9° | 122.0° |
| N14 | C15 | H151 | 118.7° | 119.6° |
| N14 | C13 | H131 | 118.7° | 119.6° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H021 | C02 | H022 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | O03 | H021 | 119.5° | 120.0° |
| C01 | C02 | O03 | H022 | 119.6° | 119.9° |
| C01 | C02 | O03 | C04 | 106.5° | 180.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 119.9° |
| C01 | C02 | H021 | H022 | 121.3° | 120.0° |
| C02 | O03 | C04 | O05 | 5.7° | 0.0° |
| C02 | O03 | C04 | C06 | 172.4° | 180.0° |
| O03 | C02 | C01 | H013 | 180.0° | 60.0° |
| O03 | C02 | C01 | H012 | 60.0° | 60.0° |
| O03 | C02 | C01 | H011 | 60.0° | 180.0° |
| O03 | C02 | H021 | H022 | 121.3° | 120.0° |
| O05 | C04 | O03 | C06 | 166.7° | 180.0° |
| O05 | C04 | C06 | C07 | 1.9° | 0.1° |
| O05 | C04 | C06 | N20 | 172.5° | 179.6° |
| O03 | C04 | C06 | C07 | 168.8° | 180.0° |
| O03 | C04 | C06 | N20 | 5.6° | 0.4° |
| C04 | O03 | C02 | H021 | 134.0° | 60.0° |
| C04 | O03 | C02 | H022 | 13.1° | 60.1° |
| C04 | C06 | C07 | N20 | 175.1° | 179.6° |
| C04 | C06 | C07 | C08 | 175.6° | 180.0° |
| C04 | C06 | N20 | C19 | 175.6° | 179.9° |
| C04 | C06 | C07 | H071 | 4.4° | 0.1° |
| C04 | C06 | N20 | H201 | 4.3° | 0.0° |
| C06 | C07 | C08 | H071 | 180.0° | 179.9° |
| C07 | C06 | N20 | C19 | 0.4° | 0.5° |
| C06 | C07 | C08 | C19 | 0.4° | 0.1° |
| C06 | C07 | C08 | C09 | 179.7° | 179.9° |
| C07 | C06 | N20 | H201 | 179.5° | 179.7° |
| N20 | C06 | C07 | C08 | 0.5° | 0.4° |
| C06 | N20 | C19 | H201 | 180.0° | 179.8° |
| C06 | N20 | C19 | C08 | 0.2° | 0.4° |
| C06 | N20 | C19 | C18 | 178.1° | 179.8° |
| N20 | C06 | C07 | H071 | 179.5° | 179.8° |
| C07 | C08 | C19 | N20 | 0.1° | 0.2° |
| C07 | C08 | C19 | C09 | 180.0° | 180.0° |
| C07 | C08 | C19 | C18 | 178.7° | 180.0° |
| C07 | C08 | C09 | C10 | 179.1° | 180.0° |
| C07 | C08 | C09 | H091 | 0.9° | 0.0° |
| N20 | C19 | C08 | C18 | 178.5° | 179.8° |
| N20 | C19 | C08 | C09 | 179.9° | 179.8° |
| N20 | C19 | C18 | C17 | 179.9° | 179.7° |
| N20 | C19 | C18 | H181 | 0.0° | 0.3° |
| C19 | C08 | C09 | C10 | 0.9° | 0.0° |
| C08 | C19 | C18 | C17 | 1.9° | 0.0° |
| C19 | C08 | C07 | H071 | 179.6° | 180.0° |
| C19 | C08 | C09 | H091 | 179.2° | 180.0° |
| C08 | C19 | C18 | H181 | 178.1° | 179.9° |
| C08 | C19 | N20 | H201 | 179.8° | 179.8° |
| C09 | C08 | C19 | C18 | 1.4° | 0.0° |
| C08 | C09 | C10 | H091 | 180.0° | 180.0° |
| C08 | C09 | C10 | C17 | 2.5° | 0.0° |
| C08 | C09 | C10 | C11 | 175.8° | 180.0° |
| C09 | C08 | C07 | H071 | 0.3° | 0.1° |
| C19 | C18 | C17 | H181 | 180.0° | 180.0° |
| C19 | C18 | C17 | C10 | 0.3° | 0.0° |
| C19 | C18 | C17 | H171 | 179.8° | 180.0° |
| C18 | C19 | N20 | H201 | 1.9° | 0.0° |
| C09 | C10 | C17 | C18 | 1.9° | 0.0° |
| C09 | C10 | C17 | C11 | 173.6° | 180.0° |
| C09 | C10 | C11 | C16 | 31.7° | 180.0° |
| C09 | C10 | C11 | C12 | 152.3° | 0.4° |
| C09 | C10 | C17 | H171 | 178.1° | 180.0° |
| C18 | C17 | C10 | H171 | 180.0° | 180.0° |
| C18 | C17 | C10 | C11 | 175.5° | 180.0° |
| C17 | C10 | C11 | C16 | 141.6° | 0.0° |
| C17 | C10 | C11 | C12 | 34.4° | 179.7° |
| C17 | C10 | C09 | H091 | 177.5° | 180.0° |
| C10 | C17 | C18 | H181 | 179.8° | 180.0° |
| C10 | C11 | C16 | C12 | 176.5° | 179.6° |
| C10 | C11 | C16 | C15 | 174.4° | 180.0° |
| C10 | C11 | C12 | C13 | 176.5° | 180.0° |
| C11 | C10 | C09 | H091 | 4.2° | 0.0° |
| C10 | C11 | C12 | H121 | 3.5° | 0.2° |
| C10 | C11 | C16 | H161 | 5.6° | 0.1° |
| C11 | C10 | C17 | H171 | 4.5° | 0.0° |
| C11 | C16 | C15 | H161 | 180.0° | 180.0° |
| C16 | C11 | C12 | C13 | 0.4° | 0.4° |
| C11 | C16 | C15 | N14 | 3.3° | 0.0° |
| C16 | C11 | C12 | H121 | 179.7° | 179.8° |
| C11 | C16 | C15 | H151 | 176.7° | 179.6° |
| C12 | C11 | C16 | C15 | 2.1° | 0.3° |
| C11 | C12 | C13 | H121 | 180.0° | 179.9° |
| C11 | C12 | C13 | N14 | 2.0° | 0.1° |
| C11 | C12 | C13 | H131 | 178.0° | 180.0° |
| C12 | C11 | C16 | H161 | 177.9° | 179.7° |
| C16 | C15 | N14 | H151 | 180.0° | 179.6° |
| C16 | C15 | N14 | C13 | 1.5° | 0.3° |
| C12 | C13 | N14 | C15 | 1.0° | 0.3° |
| C12 | C13 | N14 | H131 | 180.0° | 180.0° |
| C15 | N14 | C13 | H131 | 179.0° | 179.7° |
| N14 | C15 | C16 | H161 | 176.7° | 179.9° |
| N14 | C13 | C12 | H121 | 178.0° | 179.9° |
| C13 | N14 | C15 | H151 | 178.5° | 180.0° |
| H013 | C01 | H012 | H011 | 120.0° | 120.1° |
| H013 | C01 | C02 | H021 | 60.5° | 60.0° |
| H013 | C01 | C02 | H022 | 60.4° | 180.0° |
| H012 | C01 | C02 | H021 | 59.5° | 179.9° |
| H012 | C01 | C02 | H022 | 179.6° | 60.0° |
| H011 | C01 | C02 | H021 | 179.5° | 60.0° |
| H011 | C01 | C02 | H022 | 59.5° | 60.0° |
| H121 | C12 | C13 | H131 | 2.0° | 0.1° |
| H151 | C15 | C16 | H161 | 3.3° | 0.3° |
| H171 | C17 | C18 | H181 | 0.2° | 0.0° |
