TQG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | C10 | doub | 1.21Å | 1.27Å | |
| O12 | C10 | sing | 1.34Å | 1.25Å | |
| C10 | C09 | sing | 1.51Å | 1.53Å | |
| C09 | C08 | sing | 1.53Å | 1.51Å | |
| C08 | C04 | sing | 1.53Å | 1.52Å | |
| O07 | C05 | doub | 1.21Å | 1.26Å | |
| C04 | C05 | sing | 1.51Å | 1.55Å | |
| C04 | N03 | sing | 1.47Å | 1.47Å | |
| O21 | C20 | doub | 1.22Å | 1.25Å | |
| C05 | O06 | sing | 1.34Å | 1.30Å | |
| C18 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
| C18 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| O01 | C02 | doub | 1.21Å | 1.19Å | |
| C17 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C20 | C19 | sing | 1.48Å | 1.51Å | |
| C20 | O22 | sing | 1.35Å | 1.28Å | |
| N03 | C02 | sing | 1.35Å | 1.44Å | |
| C19 | C23 | doub | 1.39Å | 1.37Å | Aromatic |
| C02 | C13 | sing | 1.51Å | 1.54Å | |
| C16 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C23 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | O14 | sing | 1.36Å | 1.42Å | |
| C13 | O14 | sing | 1.43Å | 1.42Å | |
| O12 | H1 | sing | 0.97Å | 0.95Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| N03 | H031 | sing | 0.97Å | 1.00Å | |
| O06 | H2 | sing | 0.97Å | 0.95Å | |
| O22 | H3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C10 | O12 | 120.1° | 120.0° |
| O11 | C10 | C09 | 120.5° | 120.0° |
| O12 | C10 | C09 | 119.3° | 120.0° |
| C10 | O12 | H1 | 109.5° | 117.0° |
| C10 | C09 | C08 | 106.1° | 109.5° |
| C10 | C09 | H092 | 110.3° | 109.5° |
| C10 | C09 | H091 | 110.3° | 109.5° |
| C09 | C08 | C04 | 111.5° | 109.5° |
| C09 | C08 | H081 | 109.0° | 109.5° |
| C09 | C08 | H082 | 108.9° | 109.4° |
| C08 | C09 | H092 | 110.3° | 109.5° |
| C08 | C09 | H091 | 110.3° | 109.5° |
| C08 | C04 | C05 | 113.7° | 109.5° |
| C08 | C04 | N03 | 113.6° | 109.5° |
| C08 | C04 | H041 | 109.3° | 109.5° |
| C04 | C08 | H081 | 109.0° | 109.5° |
| C04 | C08 | H082 | 109.0° | 109.5° |
| O07 | C05 | C04 | 120.3° | 120.0° |
| O07 | C05 | O06 | 119.2° | 120.0° |
| C05 | C04 | N03 | 101.3° | 109.5° |
| C04 | C05 | O06 | 120.4° | 119.9° |
| C05 | C04 | H041 | 108.8° | 109.5° |
| C04 | N03 | C02 | 123.4° | 120.0° |
| N03 | C04 | H041 | 109.8° | 109.5° |
| C04 | N03 | H031 | 118.3° | 120.0° |
| O21 | C20 | C19 | 113.8° | 120.0° |
| O21 | C20 | O22 | 125.0° | 120.0° |
| C05 | O06 | H2 | 109.5° | 116.9° |
| C17 | C18 | C19 | 119.6° | 119.9° |
| C18 | C17 | C16 | 120.8° | 120.2° |
| C18 | C17 | H171 | 119.6° | 119.8° |
| C17 | C18 | H181 | 120.2° | 120.1° |
| C18 | C19 | C20 | 120.9° | 120.1° |
| C18 | C19 | C23 | 120.4° | 119.7° |
| C19 | C18 | H181 | 120.2° | 120.0° |
| O01 | C02 | N03 | 118.1° | 120.0° |
| O01 | C02 | C13 | 122.3° | 120.0° |
| C17 | C16 | C15 | 119.0° | 120.3° |
| C17 | C16 | H161 | 120.5° | 119.8° |
| C16 | C17 | H171 | 119.6° | 120.0° |
| C19 | C20 | O22 | 121.2° | 120.0° |
| C20 | C19 | C23 | 118.7° | 120.2° |
| C20 | O22 | H3 | 109.5° | 117.0° |
| N03 | C02 | C13 | 119.5° | 120.0° |
| C02 | N03 | H031 | 118.3° | 120.0° |
| C19 | C23 | C15 | 119.6° | 119.9° |
| C19 | C23 | H231 | 120.2° | 120.1° |
| C02 | C13 | O14 | 113.9° | 109.5° |
| C02 | C13 | H131 | 108.4° | 109.5° |
| C02 | C13 | H132 | 108.4° | 109.5° |
| C16 | C15 | C23 | 120.4° | 120.0° |
| C16 | C15 | O14 | 119.9° | 120.0° |
| C15 | C16 | H161 | 120.5° | 119.9° |
| C23 | C15 | O14 | 119.6° | 120.0° |
| C15 | C23 | H231 | 120.2° | 120.1° |
| C15 | O14 | C13 | 110.2° | 117.0° |
| O14 | C13 | H131 | 108.3° | 109.4° |
| O14 | C13 | H132 | 108.4° | 109.5° |
| H081 | C08 | H082 | 109.5° | 109.5° |
| H092 | C09 | H091 | 109.5° | 109.5° |
| H131 | C13 | H132 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C10 | O12 | C09 | 176.7° | 180.0° |
| O11 | C10 | C09 | C08 | 17.1° | 0.0° |
| O11 | C10 | O12 | H1 | 0.0° | 0.0° |
| O11 | C10 | C09 | H092 | 102.4° | 119.9° |
| O11 | C10 | C09 | H091 | 136.5° | 120.0° |
| O12 | C10 | C09 | C08 | 159.6° | 180.0° |
| O12 | C10 | C09 | H092 | 80.9° | 60.0° |
| O12 | C10 | C09 | H091 | 40.2° | 60.0° |
| C10 | C09 | C08 | H092 | 119.5° | 120.0° |
| C10 | C09 | C08 | H091 | 119.5° | 120.0° |
| C10 | C09 | C08 | C04 | 169.7° | 180.0° |
| C09 | C10 | O12 | H1 | 176.7° | 180.0° |
| C10 | C09 | C08 | H081 | 49.4° | 60.0° |
| C10 | C09 | C08 | H082 | 70.0° | 60.0° |
| C10 | C09 | H092 | H091 | 121.6° | 120.0° |
| C09 | C08 | C04 | H081 | 120.3° | 120.0° |
| C09 | C08 | C04 | H082 | 120.3° | 120.0° |
| C09 | C08 | C04 | C05 | 47.6° | 175.0° |
| C09 | C08 | C04 | N03 | 67.6° | 65.0° |
| C09 | C08 | C04 | H041 | 169.4° | 55.0° |
| C09 | C08 | H081 | H082 | 119.1° | 120.0° |
| C08 | C09 | H092 | H091 | 121.5° | 120.0° |
| C08 | C04 | C05 | O07 | 81.6° | 120.0° |
| C08 | C04 | C05 | N03 | 122.3° | 120.0° |
| C08 | C04 | C05 | H041 | 122.0° | 120.0° |
| C08 | C04 | N03 | H041 | 122.7° | 120.0° |
| C08 | C04 | C05 | O06 | 101.0° | 60.0° |
| C08 | C04 | N03 | C02 | 79.3° | 155.0° |
| C04 | C08 | H081 | H082 | 119.1° | 120.0° |
| C04 | C08 | C09 | H092 | 70.8° | 60.0° |
| C04 | C08 | C09 | H091 | 50.2° | 60.0° |
| C08 | C04 | N03 | H031 | 100.7° | 25.0° |
| O07 | C05 | C04 | O06 | 177.3° | 180.0° |
| O07 | C05 | C04 | N03 | 156.1° | 0.0° |
| O07 | C05 | C04 | H041 | 40.4° | 120.0° |
| O07 | C05 | O06 | H2 | 0.0° | 0.0° |
| C05 | C04 | N03 | H041 | 115.0° | 120.0° |
| C05 | C04 | N03 | C02 | 158.4° | 85.0° |
| C05 | C04 | C08 | H081 | 167.9° | 65.0° |
| C05 | C04 | C08 | H082 | 72.7° | 55.0° |
| C05 | C04 | N03 | H031 | 21.6° | 95.0° |
| C04 | C05 | O06 | H2 | 177.4° | 180.0° |
| N03 | C04 | C05 | O06 | 21.3° | 180.0° |
| C04 | N03 | C02 | O01 | 0.4° | 0.0° |
| C04 | N03 | C02 | H031 | 180.0° | 180.0° |
| C04 | N03 | C02 | C13 | 178.2° | 180.0° |
| N03 | C04 | C08 | H081 | 52.7° | 55.0° |
| N03 | C04 | C08 | H082 | 172.2° | 175.0° |
| O21 | C20 | C19 | C18 | 5.7° | 180.0° |
| O21 | C20 | C19 | O22 | 178.6° | 179.9° |
| O21 | C20 | C19 | C23 | 175.6° | 0.2° |
| O21 | C20 | O22 | H3 | 0.0° | 0.1° |
| O06 | C05 | C04 | H041 | 137.0° | 60.0° |
| C17 | C18 | C19 | H181 | 180.0° | 180.0° |
| C18 | C17 | C16 | H171 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 178.6° | 180.0° |
| C17 | C18 | C19 | C23 | 2.6° | 0.2° |
| C18 | C17 | C16 | C15 | 2.6° | 0.0° |
| C18 | C17 | C16 | H161 | 177.4° | 180.0° |
| C19 | C18 | C17 | C16 | 3.1° | 0.1° |
| C18 | C19 | C20 | C23 | 178.8° | 179.8° |
| C18 | C19 | C20 | O22 | 175.7° | 0.0° |
| C18 | C19 | C23 | C15 | 1.7° | 0.4° |
| C19 | C18 | C17 | H171 | 176.9° | 180.0° |
| C18 | C19 | C23 | H231 | 178.3° | 180.0° |
| O01 | C02 | N03 | C13 | 178.5° | 180.0° |
| O01 | C02 | C13 | O14 | 157.0° | 0.0° |
| O01 | C02 | C13 | H131 | 36.3° | 120.0° |
| O01 | C02 | C13 | H132 | 82.4° | 120.0° |
| O01 | C02 | N03 | H031 | 179.6° | 180.0° |
| C17 | C16 | C15 | H161 | 180.0° | 180.0° |
| C17 | C16 | C15 | C23 | 1.7° | 0.2° |
| C17 | C16 | C15 | O14 | 178.3° | 180.0° |
| C16 | C17 | C18 | H181 | 176.9° | 180.0° |
| C20 | C19 | C23 | C15 | 179.5° | 179.8° |
| C20 | C19 | C18 | H181 | 1.4° | 0.0° |
| C20 | C19 | C23 | H231 | 0.5° | 0.2° |
| C19 | C20 | O22 | H3 | 178.5° | 180.0° |
| O22 | C20 | C19 | C23 | 3.1° | 179.8° |
| N03 | C02 | C13 | O14 | 24.6° | 180.0° |
| C02 | N03 | C04 | H041 | 43.5° | 35.0° |
| N03 | C02 | C13 | H131 | 145.2° | 60.0° |
| N03 | C02 | C13 | H132 | 96.1° | 60.0° |
| C19 | C23 | C15 | C16 | 1.3° | 0.5° |
| C19 | C23 | C15 | H231 | 180.0° | 179.6° |
| C19 | C23 | C15 | O14 | 178.7° | 179.8° |
| C23 | C19 | C18 | H181 | 177.3° | 179.8° |
| C02 | C13 | O14 | C15 | 71.1° | 180.0° |
| C02 | C13 | O14 | H131 | 120.7° | 120.0° |
| C02 | C13 | O14 | H132 | 120.7° | 120.0° |
| C02 | C13 | H131 | H132 | 118.0° | 120.0° |
| C13 | C02 | N03 | H031 | 1.8° | 0.0° |
| C16 | C15 | C23 | O14 | 179.9° | 179.8° |
| C16 | C15 | O14 | C13 | 127.9° | 0.1° |
| C15 | C16 | C17 | H171 | 177.4° | 180.0° |
| C16 | C15 | C23 | H231 | 178.8° | 180.0° |
| C23 | C15 | O14 | C13 | 52.0° | 179.7° |
| C23 | C15 | C16 | H161 | 178.3° | 179.8° |
| C15 | O14 | C13 | H131 | 49.6° | 60.0° |
| C15 | O14 | C13 | H132 | 168.3° | 60.0° |
| O14 | C15 | C16 | H161 | 1.7° | 0.0° |
| O14 | C15 | C23 | H231 | 1.3° | 0.2° |
| O14 | C13 | H131 | H132 | 117.9° | 120.0° |
| H041 | C04 | C08 | H081 | 70.3° | 175.0° |
| H041 | C04 | C08 | H082 | 49.1° | 65.0° |
| H041 | C04 | N03 | H031 | 136.6° | 145.0° |
| H081 | C08 | C09 | H092 | 168.9° | 179.9° |
| H081 | C08 | C09 | H091 | 70.1° | 60.0° |
| H082 | C08 | C09 | H092 | 49.4° | 59.9° |
| H082 | C08 | C09 | H091 | 170.5° | 180.0° |
| H161 | C16 | C17 | H171 | 2.6° | 0.1° |
| H171 | C17 | C18 | H181 | 3.1° | 0.1° |
