GGQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F24 | C23 | sing | 1.40Å | 1.36Å | |
| F26 | C23 | sing | 1.40Å | 1.37Å | |
| C23 | C22 | sing | 1.53Å | 1.53Å | |
| C23 | F25 | sing | 1.40Å | 1.36Å | |
| C22 | C21 | sing | 1.53Å | 1.53Å | |
| O03 | C02 | doub | 1.21Å | 1.19Å | |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| C02 | C04 | sing | 1.46Å | 1.53Å | |
| C21 | C20 | sing | 1.51Å | 1.53Å | |
| C04 | C20 | sing | 1.47Å | 1.39Å | Aromatic |
| C04 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C08 | doub | 1.36Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.51Å | 1.53Å | |
| C05 | N07 | sing | 1.35Å | 1.32Å | Aromatic |
| C08 | N07 | sing | 1.37Å | 1.32Å | Aromatic |
| C08 | C09 | sing | 1.48Å | 1.39Å | |
| C10 | C09 | doub | 1.34Å | 1.39Å | Aromatic |
| C10 | S11 | sing | 1.76Å | 1.72Å | Aromatic |
| C09 | N19 | sing | 1.33Å | 1.32Å | Aromatic |
| S11 | C12 | sing | 1.76Å | 1.72Å | Aromatic |
| N19 | C12 | doub | 1.30Å | 1.32Å | Aromatic |
| C12 | N13 | sing | 1.38Å | 1.45Å | |
| N13 | C14 | sing | 1.47Å | 1.49Å | |
| N13 | C18 | sing | 1.47Å | 1.49Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C15 | N16 | sing | 1.47Å | 1.41Å | |
| N16 | C17 | sing | 1.47Å | 1.41Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H063 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å | |
| N16 | H161 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F24 | C23 | F26 | 109.5° | 109.5° |
| F24 | C23 | C22 | 109.5° | 109.5° |
| F24 | C23 | F25 | 109.5° | 109.5° |
| F26 | C23 | C22 | 109.4° | 109.5° |
| F26 | C23 | F25 | 109.5° | 109.5° |
| C22 | C23 | F25 | 109.5° | 109.5° |
| C23 | C22 | C21 | 112.3° | 109.5° |
| C23 | C22 | H222 | 108.8° | 109.5° |
| C23 | C22 | H221 | 108.8° | 109.5° |
| C22 | C21 | C20 | 112.5° | 109.5° |
| C21 | C22 | H222 | 108.7° | 109.5° |
| C21 | C22 | H221 | 108.8° | 109.5° |
| C22 | C21 | H212 | 108.7° | 109.4° |
| C22 | C21 | H211 | 108.7° | 109.5° |
| O03 | C02 | C01 | 119.6° | 120.0° |
| O03 | C02 | C04 | 119.6° | 120.0° |
| C01 | C02 | C04 | 120.8° | 120.0° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C04 | C20 | 128.0° | 126.9° |
| C02 | C04 | C05 | 125.9° | 127.0° |
| C21 | C20 | C04 | 127.5° | 126.9° |
| C21 | C20 | C08 | 126.0° | 126.8° |
| C20 | C21 | H212 | 108.7° | 109.4° |
| C20 | C21 | H211 | 108.7° | 109.5° |
| C20 | C04 | C05 | 106.1° | 106.1° |
| C04 | C20 | C08 | 106.4° | 106.3° |
| C04 | C05 | C06 | 125.8° | 125.8° |
| C04 | C05 | N07 | 108.7° | 108.4° |
| C20 | C08 | N07 | 108.5° | 108.8° |
| C20 | C08 | C09 | 126.1° | 125.6° |
| C06 | C05 | N07 | 125.5° | 125.8° |
| C05 | C06 | H061 | 109.5° | 109.5° |
| C05 | C06 | H062 | 109.5° | 109.5° |
| C05 | C06 | H063 | 109.4° | 109.4° |
| C05 | N07 | C08 | 110.2° | 110.3° |
| C05 | N07 | H071 | 124.9° | 124.8° |
| N07 | C08 | C09 | 125.4° | 125.6° |
| C08 | N07 | H071 | 124.9° | 124.8° |
| C08 | C09 | C10 | 121.8° | 122.4° |
| C08 | C09 | N19 | 121.4° | 122.4° |
| C09 | C10 | S11 | 104.5° | 108.3° |
| C10 | C09 | N19 | 116.8° | 115.3° |
| C09 | C10 | H101 | 127.8° | 125.9° |
| C10 | S11 | C12 | 94.9° | 90.2° |
| S11 | C10 | H101 | 127.8° | 125.8° |
| C09 | N19 | C12 | 116.7° | 116.9° |
| S11 | C12 | N19 | 107.1° | 109.4° |
| S11 | C12 | N13 | 126.3° | 125.3° |
| N19 | C12 | N13 | 126.6° | 125.2° |
| C12 | N13 | C14 | 119.3° | 111.0° |
| C12 | N13 | C18 | 119.5° | 111.0° |
| C14 | N13 | C18 | 107.5° | 110.9° |
| N13 | C14 | C15 | 113.2° | 109.4° |
| N13 | C14 | H142 | 108.5° | 109.5° |
| N13 | C14 | H141 | 108.5° | 109.5° |
| N13 | C18 | C17 | 112.8° | 109.3° |
| N13 | C18 | H182 | 108.6° | 109.5° |
| N13 | C18 | H181 | 108.6° | 109.5° |
| C14 | C15 | N16 | 112.7° | 109.3° |
| C15 | C14 | H142 | 108.5° | 109.5° |
| C15 | C14 | H141 | 108.5° | 109.5° |
| C14 | C15 | H152 | 108.7° | 109.5° |
| C14 | C15 | H151 | 108.6° | 109.5° |
| C18 | C17 | N16 | 112.2° | 109.4° |
| C18 | C17 | H172 | 108.8° | 109.5° |
| C18 | C17 | H171 | 108.8° | 109.5° |
| C17 | C18 | H182 | 108.6° | 109.5° |
| C17 | C18 | H181 | 108.6° | 109.5° |
| C15 | N16 | C17 | 112.2° | 110.9° |
| N16 | C15 | H152 | 108.7° | 109.5° |
| N16 | C15 | H151 | 108.7° | 109.5° |
| C15 | N16 | H161 | 108.8° | 111.0° |
| N16 | C17 | H172 | 108.8° | 109.5° |
| N16 | C17 | H171 | 108.8° | 109.5° |
| C17 | N16 | H161 | 108.8° | 111.0° |
| H142 | C14 | H141 | 109.4° | 109.5° |
| H152 | C15 | H151 | 109.5° | 109.6° |
| H172 | C17 | H171 | 109.5° | 109.5° |
| H182 | C18 | H181 | 109.5° | 109.6° |
| H222 | C22 | H221 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.4° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H061 | C06 | H062 | 109.5° | 109.5° |
| H061 | C06 | H063 | 109.5° | 109.5° |
| H062 | C06 | H063 | 109.5° | 109.5° |
| H212 | C21 | H211 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F24 | C23 | F26 | C22 | 120.0° | 120.0° |
| F24 | C23 | F26 | F25 | 120.0° | 120.0° |
| F24 | C23 | C22 | F25 | 120.0° | 120.0° |
| F24 | C23 | C22 | C21 | 170.8° | 60.0° |
| F24 | C23 | C22 | H222 | 68.8° | 60.0° |
| F24 | C23 | C22 | H221 | 50.4° | 180.0° |
| F26 | C23 | C22 | F25 | 120.0° | 120.0° |
| F26 | C23 | C22 | C21 | 69.2° | 180.0° |
| F26 | C23 | C22 | H222 | 51.2° | 60.0° |
| F26 | C23 | C22 | H221 | 170.3° | 60.0° |
| C23 | C22 | C21 | H222 | 120.4° | 120.0° |
| C23 | C22 | C21 | H221 | 120.4° | 120.0° |
| C23 | C22 | C21 | C20 | 169.4° | 180.0° |
| C23 | C22 | H222 | H221 | 118.7° | 120.0° |
| C23 | C22 | C21 | H212 | 48.9° | 60.0° |
| C23 | C22 | C21 | H211 | 70.2° | 60.0° |
| F25 | C23 | C22 | C21 | 50.7° | 60.0° |
| F25 | C23 | C22 | H222 | 171.1° | 179.9° |
| F25 | C23 | C22 | H221 | 69.7° | 60.0° |
| C22 | C21 | C20 | H212 | 120.5° | 119.9° |
| C22 | C21 | C20 | H211 | 120.4° | 120.0° |
| C22 | C21 | C20 | C04 | 88.2° | 89.7° |
| C22 | C21 | C20 | C08 | 91.8° | 90.0° |
| C21 | C22 | H222 | H221 | 118.7° | 120.0° |
| C22 | C21 | H212 | H211 | 118.6° | 120.0° |
| O03 | C02 | C01 | C04 | 179.9° | 180.0° |
| O03 | C02 | C04 | C20 | 164.0° | 87.8° |
| O03 | C02 | C04 | C05 | 16.0° | 92.3° |
| O03 | C02 | C01 | H012 | 0.0° | 175.0° |
| O03 | C02 | C01 | H013 | 120.0° | 65.0° |
| O03 | C02 | C01 | H011 | 120.0° | 55.0° |
| C01 | C02 | C04 | C20 | 16.1° | 92.3° |
| C01 | C02 | C04 | C05 | 163.9° | 87.6° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C04 | C20 | C21 | 0.0° | 0.2° |
| C02 | C04 | C20 | C05 | 180.0° | 179.9° |
| C02 | C04 | C20 | C08 | 180.0° | 179.9° |
| C02 | C04 | C05 | C06 | 0.0° | 0.1° |
| C02 | C04 | C05 | N07 | 180.0° | 180.0° |
| C04 | C02 | C01 | H012 | 179.9° | 5.0° |
| C04 | C02 | C01 | H013 | 59.9° | 114.9° |
| C04 | C02 | C01 | H011 | 60.1° | 125.0° |
| C21 | C20 | C04 | C08 | 179.9° | 179.7° |
| C21 | C20 | C04 | C05 | 180.0° | 179.7° |
| C21 | C20 | C08 | N07 | 180.0° | 179.7° |
| C21 | C20 | C08 | C09 | 0.0° | 0.3° |
| C20 | C21 | C22 | H222 | 70.2° | 60.0° |
| C20 | C21 | C22 | H221 | 49.0° | 60.1° |
| C20 | C21 | H212 | H211 | 118.6° | 120.0° |
| C20 | C04 | C05 | C06 | 180.0° | 180.0° |
| C20 | C04 | C05 | N07 | 0.0° | 0.1° |
| C04 | C20 | C08 | N07 | 0.0° | 0.0° |
| C04 | C20 | C08 | C09 | 180.0° | 180.0° |
| C04 | C20 | C21 | H212 | 151.4° | 30.2° |
| C04 | C20 | C21 | H211 | 32.3° | 150.3° |
| C05 | C04 | C20 | C08 | 0.0° | 0.0° |
| C04 | C05 | C06 | N07 | 180.0° | 179.9° |
| C04 | C05 | N07 | C08 | 0.0° | 0.1° |
| C04 | C05 | C06 | H061 | 90.0° | 92.4° |
| C04 | C05 | C06 | H062 | 150.0° | 147.6° |
| C04 | C05 | C06 | H063 | 30.0° | 27.6° |
| C04 | C05 | N07 | H071 | 179.9° | 180.0° |
| C20 | C08 | N07 | C05 | 0.1° | 0.0° |
| C20 | C08 | N07 | C09 | 180.0° | 180.0° |
| C20 | C08 | C09 | C10 | 26.1° | 155.1° |
| C20 | C08 | C09 | N19 | 154.0° | 25.0° |
| C08 | C20 | C21 | H212 | 28.7° | 150.1° |
| C08 | C20 | C21 | H211 | 147.8° | 30.0° |
| C20 | C08 | N07 | H071 | 179.9° | 180.0° |
| C06 | C05 | N07 | C08 | 180.0° | 180.0° |
| C05 | C06 | H061 | H062 | 120.0° | 120.0° |
| C05 | C06 | H061 | H063 | 120.0° | 119.9° |
| C05 | C06 | H062 | H063 | 120.0° | 120.0° |
| C06 | C05 | N07 | H071 | 0.0° | 0.0° |
| C05 | N07 | C08 | H071 | 180.0° | 180.0° |
| C05 | N07 | C08 | C09 | 179.9° | 180.0° |
| N07 | C05 | C06 | H061 | 90.0° | 87.7° |
| N07 | C05 | C06 | H062 | 30.0° | 32.4° |
| N07 | C05 | C06 | H063 | 150.0° | 152.4° |
| N07 | C08 | C09 | C10 | 153.9° | 24.9° |
| N07 | C08 | C09 | N19 | 26.0° | 155.0° |
| C08 | C09 | C10 | N19 | 179.9° | 179.9° |
| C08 | C09 | C10 | S11 | 180.0° | 179.8° |
| C08 | C09 | N19 | C12 | 180.0° | 180.0° |
| C08 | C09 | C10 | H101 | 0.0° | 0.0° |
| C09 | C08 | N07 | H071 | 0.1° | 0.0° |
| C09 | C10 | S11 | H101 | 180.0° | 179.8° |
| C09 | C10 | S11 | C12 | 0.0° | 0.2° |
| C10 | C09 | N19 | C12 | 0.0° | 0.1° |
| S11 | C10 | C09 | N19 | 0.0° | 0.1° |
| C10 | S11 | C12 | N19 | 0.0° | 0.2° |
| C10 | S11 | C12 | N13 | 180.0° | 180.0° |
| C09 | N19 | C12 | S11 | 0.0° | 0.2° |
| C09 | N19 | C12 | N13 | 180.0° | 180.0° |
| N19 | C09 | C10 | H101 | 180.0° | 179.9° |
| S11 | C12 | N19 | N13 | 180.0° | 179.8° |
| S11 | C12 | N13 | C14 | 106.4° | 0.3° |
| S11 | C12 | N13 | C18 | 29.2° | 123.5° |
| C12 | S11 | C10 | H101 | 180.0° | 180.0° |
| N19 | C12 | N13 | C14 | 73.6° | 180.0° |
| N19 | C12 | N13 | C18 | 150.9° | 56.2° |
| C12 | N13 | C14 | C18 | 140.3° | 123.8° |
| C12 | N13 | C14 | C15 | 168.3° | 176.8° |
| C12 | N13 | C18 | C17 | 167.3° | 176.8° |
| C12 | N13 | C14 | H142 | 47.7° | 63.2° |
| C12 | N13 | C14 | H141 | 71.2° | 56.9° |
| C12 | N13 | C18 | H182 | 72.2° | 56.9° |
| C12 | N13 | C18 | H181 | 46.8° | 63.2° |
| N13 | C14 | C15 | H142 | 120.6° | 120.0° |
| N13 | C14 | C15 | H141 | 120.6° | 119.9° |
| C14 | N13 | C18 | C17 | 52.5° | 59.3° |
| N13 | C14 | C15 | N16 | 53.8° | 58.4° |
| N13 | C14 | H142 | H141 | 118.3° | 120.1° |
| N13 | C14 | C15 | H152 | 66.7° | 61.5° |
| N13 | C14 | C15 | H151 | 174.2° | 178.4° |
| C14 | N13 | C18 | H182 | 68.0° | 179.3° |
| C14 | N13 | C18 | H181 | 173.0° | 60.6° |
| C18 | N13 | C14 | C15 | 51.4° | 59.4° |
| N13 | C18 | C17 | H182 | 120.5° | 120.0° |
| N13 | C18 | C17 | H181 | 120.5° | 119.9° |
| N13 | C18 | C17 | N16 | 56.0° | 58.4° |
| C18 | N13 | C14 | H142 | 172.0° | 60.6° |
| C18 | N13 | C14 | H141 | 69.1° | 179.3° |
| N13 | C18 | C17 | H172 | 176.4° | 178.4° |
| N13 | C18 | C17 | H171 | 64.4° | 61.6° |
| N13 | C18 | H182 | H181 | 118.5° | 120.1° |
| C14 | C15 | N16 | H152 | 120.5° | 119.9° |
| C14 | C15 | N16 | H151 | 120.4° | 119.9° |
| C14 | C15 | N16 | C17 | 54.3° | 59.4° |
| C15 | C14 | H142 | H141 | 118.3° | 120.1° |
| C14 | C15 | H152 | H151 | 118.5° | 120.0° |
| C14 | C15 | N16 | H161 | 174.7° | 176.8° |
| C18 | C17 | N16 | C15 | 55.4° | 59.4° |
| C18 | C17 | N16 | H172 | 120.4° | 119.9° |
| C18 | C17 | N16 | H171 | 120.4° | 120.0° |
| C18 | C17 | H172 | H171 | 118.7° | 120.0° |
| C17 | C18 | H182 | H181 | 118.5° | 120.0° |
| C18 | C17 | N16 | H161 | 175.8° | 176.8° |
| C15 | N16 | C17 | H161 | 120.4° | 123.8° |
| N16 | C15 | C14 | H142 | 174.4° | 61.5° |
| N16 | C15 | C14 | H141 | 66.8° | 178.4° |
| N16 | C15 | H152 | H151 | 118.5° | 120.1° |
| C15 | N16 | C17 | H172 | 175.8° | 179.3° |
| C15 | N16 | C17 | H171 | 65.0° | 60.6° |
| C17 | N16 | C15 | H152 | 66.2° | 60.6° |
| C17 | N16 | C15 | H151 | 174.8° | 179.3° |
| N16 | C17 | H172 | H171 | 118.8° | 120.1° |
| N16 | C17 | C18 | H182 | 64.5° | 178.4° |
| N16 | C17 | C18 | H181 | 176.5° | 61.5° |
| H142 | C14 | C15 | H152 | 53.9° | 178.5° |
| H142 | C14 | C15 | H151 | 65.2° | 58.4° |
| H141 | C14 | C15 | H152 | 172.7° | 58.4° |
| H141 | C14 | C15 | H151 | 53.7° | 61.7° |
| H152 | C15 | N16 | H161 | 54.2° | 63.2° |
| H151 | C15 | N16 | H161 | 64.9° | 56.9° |
| H172 | C17 | C18 | H182 | 55.9° | 61.7° |
| H172 | C17 | C18 | H181 | 63.1° | 58.4° |
| H172 | C17 | N16 | H161 | 63.8° | 56.9° |
| H171 | C17 | C18 | H182 | 175.1° | 58.4° |
| H171 | C17 | C18 | H181 | 56.1° | 178.5° |
| H171 | C17 | N16 | H161 | 55.4° | 63.2° |
| H222 | C22 | C21 | H212 | 169.3° | 60.0° |
| H222 | C22 | C21 | H211 | 50.2° | 180.0° |
| H221 | C22 | C21 | H212 | 71.5° | 180.0° |
| H221 | C22 | C21 | H211 | 169.4° | 60.0° |
| H012 | C01 | H013 | H011 | 120.0° | 120.0° |
| H061 | C06 | H062 | H063 | 120.0° | 120.0° |
