QJG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.53Å | 1.49Å | |
| C03 | C02 | sing | 1.53Å | 1.45Å | |
| C04 | C03 | sing | 1.54Å | 1.47Å | |
| O06 | C05 | doub | 1.21Å | 1.26Å | |
| O07 | C05 | sing | 1.34Å | 1.26Å | |
| C05 | C04 | sing | 1.51Å | 1.49Å | |
| N08 | C04 | sing | 1.47Å | 1.45Å | |
| C09 | N08 | sing | 1.35Å | 1.45Å | |
| C11 | C10 | doub | 1.42Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C13 | C12 | doub | 1.36Å | 1.39Å | Aromatic |
| F14 | C13 | sing | 1.35Å | 1.36Å | |
| C15 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.36Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.41Å | 1.41Å | Aromatic |
| N18 | C17 | doub | 1.34Å | 1.34Å | Aromatic |
| C19 | N18 | sing | 1.31Å | 1.32Å | Aromatic |
| O20 | C19 | sing | 1.36Å | 1.40Å | |
| C21 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.48Å | 1.53Å | |
| O22 | C09 | doub | 1.22Å | 1.19Å | |
| C02 | N08 | sing | 1.47Å | 1.47Å | |
| C10 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C17 | sing | 1.42Å | 1.38Å | Aromatic |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| O07 | H1 | sing | 0.97Å | 0.95Å | |
| O20 | H201 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 114.2° | 113.5° |
| C01 | C02 | N08 | 112.1° | 113.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.4° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C01 | C02 | H021 | 112.5° | 112.8° |
| C02 | C03 | C04 | 89.9° | 83.4° |
| C03 | C02 | N08 | 90.2° | 87.9° |
| C03 | C02 | H021 | 113.3° | 113.5° |
| C02 | C03 | H031 | 114.1° | 114.2° |
| C02 | C03 | H032 | 114.1° | 114.2° |
| C03 | C04 | C05 | 112.8° | 113.5° |
| C03 | C04 | N08 | 90.1° | 88.0° |
| C04 | C03 | H031 | 114.1° | 114.2° |
| C04 | C03 | H032 | 114.1° | 114.3° |
| C03 | C04 | H041 | 113.2° | 113.4° |
| O06 | C05 | O07 | 120.3° | 120.0° |
| O06 | C05 | C04 | 119.7° | 120.0° |
| O07 | C05 | C04 | 120.0° | 120.0° |
| C05 | O07 | H1 | 109.5° | 117.0° |
| C05 | C04 | N08 | 112.5° | 113.6° |
| C05 | C04 | H041 | 112.9° | 112.7° |
| C04 | N08 | C09 | 135.4° | 136.0° |
| C04 | N08 | C02 | 89.8° | 87.9° |
| N08 | C04 | H041 | 113.5° | 113.5° |
| N08 | C09 | C10 | 120.2° | 120.0° |
| N08 | C09 | O22 | 119.7° | 120.0° |
| C09 | N08 | C02 | 134.9° | 136.0° |
| C10 | C11 | C12 | 121.4° | 121.3° |
| C11 | C10 | C09 | 121.8° | 121.0° |
| C11 | C10 | C21 | 118.2° | 118.0° |
| C10 | C11 | C17 | 118.5° | 119.0° |
| C11 | C12 | C13 | 119.8° | 119.6° |
| C12 | C11 | C17 | 120.1° | 119.7° |
| C11 | C12 | H121 | 120.1° | 120.2° |
| C12 | C13 | F14 | 121.2° | 119.6° |
| C12 | C13 | C15 | 119.9° | 120.8° |
| C13 | C12 | H121 | 120.1° | 120.2° |
| F14 | C13 | C15 | 118.9° | 119.6° |
| C13 | C15 | C16 | 120.6° | 121.0° |
| C13 | C15 | H151 | 119.7° | 119.5° |
| C15 | C16 | C17 | 119.7° | 119.8° |
| C15 | C16 | H161 | 120.2° | 120.0° |
| C16 | C15 | H151 | 119.7° | 119.5° |
| C16 | C17 | N18 | 118.3° | 120.8° |
| C16 | C17 | C11 | 119.9° | 119.1° |
| C17 | C16 | H161 | 120.1° | 120.2° |
| C17 | N18 | C19 | 120.8° | 121.8° |
| N18 | C17 | C11 | 121.8° | 120.1° |
| N18 | C19 | O20 | 119.8° | 119.1° |
| N18 | C19 | C21 | 120.8° | 121.7° |
| O20 | C19 | C21 | 119.3° | 119.1° |
| C19 | O20 | H201 | 109.5° | 113.9° |
| C19 | C21 | C10 | 119.8° | 119.5° |
| C19 | C21 | H211 | 120.1° | 120.2° |
| C10 | C09 | O22 | 120.1° | 120.0° |
| C09 | C10 | C21 | 120.0° | 121.1° |
| N08 | C02 | H021 | 112.8° | 113.5° |
| C10 | C21 | H211 | 120.1° | 120.3° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.4° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H031 | C03 | H032 | 109.5° | 113.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | N08 | 114.4° | 114.8° |
| C01 | C02 | C03 | H021 | 130.5° | 130.5° |
| C01 | C02 | C03 | C04 | 112.1° | 140.8° |
| C01 | C02 | N08 | C04 | 113.9° | 141.9° |
| C01 | C02 | N08 | C09 | 65.7° | 38.1° |
| C01 | C02 | N08 | H021 | 128.3° | 130.4° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C01 | C02 | C03 | H031 | 131.3° | 105.6° |
| C01 | C02 | C03 | H032 | 4.4° | 27.1° |
| C02 | C03 | C04 | H031 | 116.5° | 113.6° |
| C02 | C03 | C04 | H032 | 116.5° | 113.6° |
| C02 | C03 | C04 | C05 | 112.2° | 140.9° |
| C02 | C03 | C04 | N08 | 2.4° | 26.1° |
| C03 | C02 | N08 | C09 | 178.0° | 152.9° |
| C03 | C02 | N08 | H021 | 115.4° | 114.8° |
| C03 | C02 | C01 | H011 | 180.0° | 38.4° |
| C03 | C02 | C01 | H013 | 60.0° | 81.6° |
| C03 | C02 | C01 | H012 | 60.0° | 158.4° |
| C02 | C03 | H031 | H032 | 129.3° | 133.0° |
| C02 | C03 | C04 | H041 | 118.1° | 88.7° |
| C03 | C04 | C05 | O06 | 62.3° | 97.3° |
| C03 | C04 | C05 | O07 | 118.0° | 82.7° |
| C03 | C04 | C05 | N08 | 100.1° | 98.5° |
| C03 | C04 | C05 | H041 | 129.9° | 130.7° |
| C03 | C04 | N08 | H041 | 115.5° | 114.7° |
| C03 | C04 | N08 | C09 | 178.1° | 152.9° |
| C04 | C03 | C02 | H021 | 117.4° | 88.7° |
| C04 | C03 | H031 | H032 | 129.3° | 133.3° |
| O06 | C05 | O07 | C04 | 179.8° | 179.9° |
| O06 | C05 | C04 | N08 | 37.8° | 1.1° |
| O06 | C05 | C04 | H041 | 167.9° | 132.0° |
| O06 | C05 | O07 | H1 | 0.0° | 0.0° |
| O07 | C05 | C04 | N08 | 141.9° | 178.8° |
| O07 | C05 | C04 | H041 | 11.9° | 47.9° |
| C05 | C04 | N08 | H041 | 129.7° | 130.5° |
| C05 | C04 | N08 | C09 | 67.1° | 38.1° |
| C05 | C04 | N08 | C02 | 112.5° | 141.9° |
| C05 | C04 | C03 | H031 | 131.3° | 105.5° |
| C05 | C04 | C03 | H032 | 4.4° | 27.4° |
| C04 | C05 | O07 | H1 | 179.8° | 180.0° |
| C04 | N08 | C09 | C02 | 179.5° | 180.0° |
| C04 | N08 | C09 | C10 | 1.0° | 174.8° |
| C04 | N08 | C09 | O22 | 179.8° | 5.1° |
| C04 | N08 | C02 | H021 | 117.8° | 87.7° |
| N08 | C04 | C03 | H031 | 114.2° | 139.7° |
| N08 | C04 | C03 | H032 | 118.9° | 87.5° |
| N08 | C09 | C10 | C11 | 134.3° | 137.6° |
| N08 | C09 | C10 | O22 | 178.8° | 179.9° |
| N08 | C09 | C10 | C21 | 46.4° | 42.3° |
| C09 | N08 | C02 | H021 | 62.6° | 92.3° |
| C09 | N08 | C04 | H041 | 62.6° | 92.4° |
| C10 | C11 | C12 | C17 | 180.0° | 179.3° |
| C10 | C11 | C12 | C13 | 179.9° | 180.0° |
| C10 | C11 | C17 | C16 | 179.8° | 179.7° |
| C10 | C11 | C17 | N18 | 0.0° | 0.2° |
| C11 | C10 | C21 | C19 | 0.2° | 0.0° |
| C11 | C10 | C09 | C21 | 179.3° | 180.0° |
| C11 | C10 | C09 | O22 | 47.0° | 42.5° |
| C10 | C11 | C12 | H121 | 0.1° | 0.5° |
| C11 | C10 | C21 | H211 | 179.8° | 180.0° |
| C11 | C12 | C13 | H121 | 180.0° | 179.5° |
| C11 | C12 | C13 | F14 | 179.9° | 179.5° |
| C11 | C12 | C13 | C15 | 0.2° | 0.6° |
| C12 | C11 | C17 | C16 | 0.2° | 0.4° |
| C12 | C11 | C17 | N18 | 180.0° | 179.5° |
| C12 | C11 | C10 | C09 | 0.5° | 0.0° |
| C12 | C11 | C10 | C21 | 179.9° | 180.0° |
| C12 | C13 | F14 | C15 | 179.7° | 179.9° |
| C12 | C13 | C15 | C16 | 0.0° | 0.1° |
| C13 | C12 | C11 | C17 | 0.1° | 0.7° |
| C12 | C13 | C15 | H151 | 180.0° | 180.0° |
| F14 | C13 | C15 | C16 | 179.7° | 180.0° |
| F14 | C13 | C15 | H151 | 0.3° | 0.1° |
| F14 | C13 | C12 | H121 | 0.1° | 0.0° |
| C13 | C15 | C16 | H151 | 180.0° | 179.9° |
| C13 | C15 | C16 | C17 | 0.2° | 0.2° |
| C13 | C15 | C16 | H161 | 179.8° | 179.9° |
| C15 | C13 | C12 | H121 | 179.8° | 179.9° |
| C15 | C16 | C17 | H161 | 180.0° | 179.7° |
| C15 | C16 | C17 | N18 | 179.8° | 180.0° |
| C15 | C16 | C17 | C11 | 0.3° | 0.0° |
| C16 | C17 | N18 | C11 | 179.8° | 179.9° |
| C16 | C17 | N18 | C19 | 179.7° | 178.8° |
| C17 | C16 | C15 | H151 | 179.8° | 179.7° |
| C17 | N18 | C19 | O20 | 179.9° | 180.0° |
| C17 | N18 | C19 | C21 | 0.0° | 2.1° |
| N18 | C17 | C16 | H161 | 0.2° | 0.4° |
| N18 | C19 | O20 | C21 | 179.9° | 177.9° |
| N18 | C19 | C21 | C10 | 0.2° | 1.5° |
| C19 | N18 | C17 | C11 | 0.1° | 1.2° |
| N18 | C19 | C21 | H211 | 179.9° | 178.6° |
| N18 | C19 | O20 | H201 | 0.0° | 90.1° |
| O20 | C19 | C21 | C10 | 179.9° | 179.4° |
| O20 | C19 | C21 | H211 | 0.1° | 0.7° |
| C19 | C21 | C10 | C09 | 179.6° | 180.0° |
| C19 | C21 | C10 | H211 | 180.0° | 179.9° |
| C21 | C19 | O20 | H201 | 180.0° | 92.0° |
| C10 | C09 | N08 | C02 | 179.5° | 5.3° |
| C09 | C10 | C11 | C17 | 179.5° | 179.2° |
| C09 | C10 | C21 | H211 | 0.4° | 0.0° |
| O22 | C09 | N08 | C02 | 0.7° | 174.9° |
| O22 | C09 | C10 | C21 | 132.4° | 137.5° |
| N08 | C02 | C01 | H011 | 79.3° | 60.0° |
| N08 | C02 | C01 | H013 | 40.7° | 180.0° |
| N08 | C02 | C01 | H012 | 160.7° | 60.0° |
| N08 | C02 | C03 | H031 | 114.2° | 139.7° |
| N08 | C02 | C03 | H032 | 118.9° | 87.7° |
| C02 | N08 | C04 | H041 | 117.8° | 87.6° |
| C21 | C10 | C11 | C17 | 0.1° | 0.8° |
| C11 | C17 | C16 | H161 | 179.6° | 179.7° |
| C17 | C11 | C12 | H121 | 179.9° | 179.7° |
| H161 | C16 | C15 | H151 | 0.2° | 0.0° |
| H011 | C01 | H013 | H012 | 120.0° | 120.0° |
| H011 | C01 | C02 | H021 | 49.1° | 169.3° |
| H013 | C01 | C02 | H021 | 169.1° | 49.3° |
| H012 | C01 | C02 | H021 | 70.9° | 70.7° |
| H021 | C02 | C03 | H031 | 0.8° | 24.9° |
| H021 | C02 | C03 | H032 | 126.1° | 157.5° |
| H031 | C03 | C04 | H041 | 1.6° | 24.9° |
| H032 | C03 | C04 | H041 | 125.4° | 157.7° |
