GQO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | N01 | doub | 1.33Å | 1.36Å | Aromatic |
| C04 | C03 | sing | 1.53Å | 1.53Å | |
| C03 | C02 | sing | 1.51Å | 1.51Å | |
| C05 | C02 | sing | 1.38Å | 1.37Å | Aromatic |
| C07 | O06 | sing | 1.43Å | 1.43Å | |
| C08 | C07 | sing | 1.53Å | 1.52Å | |
| C09 | C08 | sing | 1.53Å | 1.52Å | |
| O10 | C09 | sing | 1.43Å | 1.34Å | |
| C11 | O10 | sing | 1.36Å | 1.41Å | |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | C11 | doub | 1.39Å | 1.47Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C14 | sing | 1.51Å | 1.48Å | |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| S19 | C18 | sing | 1.81Å | 1.77Å | |
| O20 | S19 | doub | 1.42Å | 1.41Å | |
| O21 | S19 | doub | 1.42Å | 1.42Å | |
| N22 | S19 | sing | 1.66Å | 1.69Å | |
| C23 | N22 | sing | 1.47Å | 1.49Å | |
| C24 | N22 | sing | 1.46Å | 1.48Å | |
| O06 | C05 | sing | 1.36Å | 1.36Å | |
| C25 | C05 | doub | 1.40Å | 1.43Å | Aromatic |
| C27 | N26 | doub | 1.32Å | 1.36Å | Aromatic |
| N28 | C27 | sing | 1.39Å | 1.35Å | |
| N26 | C25 | sing | 1.33Å | 1.37Å | Aromatic |
| N29 | C25 | sing | 1.39Å | 1.34Å | |
| N01 | C27 | sing | 1.32Å | 1.36Å | Aromatic |
| C13 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H043 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| 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 | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C24 | H243 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| N28 | H281 | sing | 0.97Å | 1.00Å | |
| N28 | H282 | sing | 0.97Å | 1.00Å | |
| N29 | H291 | sing | 0.97Å | 1.00Å | |
| N29 | H292 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | C03 | 117.0° | 120.4° |
| N01 | C02 | C05 | 122.2° | 119.2° |
| C02 | N01 | C27 | 119.8° | 120.9° |
| C04 | C03 | C02 | 113.6° | 109.5° |
| C04 | C03 | H031 | 108.4° | 109.4° |
| C04 | C03 | H032 | 108.4° | 109.5° |
| C03 | C04 | H041 | 109.5° | 109.4° |
| C03 | C04 | H043 | 109.4° | 109.5° |
| C03 | C04 | H042 | 109.4° | 109.5° |
| C03 | C02 | C05 | 120.7° | 120.4° |
| C02 | C03 | H031 | 108.4° | 109.5° |
| C02 | C03 | H032 | 108.4° | 109.4° |
| C02 | C05 | O06 | 123.7° | 120.8° |
| C02 | C05 | C25 | 116.4° | 118.4° |
| O06 | C07 | C08 | 109.4° | 109.5° |
| C07 | O06 | C05 | 116.8° | 117.0° |
| O06 | C07 | H071 | 109.5° | 109.5° |
| O06 | C07 | H072 | 109.5° | 109.5° |
| C07 | C08 | C09 | 112.8° | 109.5° |
| C08 | C07 | H071 | 109.5° | 109.5° |
| C08 | C07 | H072 | 109.5° | 109.4° |
| C07 | C08 | H082 | 108.6° | 109.5° |
| C07 | C08 | H081 | 108.6° | 109.4° |
| C08 | C09 | O10 | 110.6° | 109.5° |
| C09 | C08 | H082 | 108.6° | 109.5° |
| C09 | C08 | H081 | 108.6° | 109.5° |
| C08 | C09 | H092 | 109.2° | 109.5° |
| C08 | C09 | H091 | 109.2° | 109.4° |
| C09 | O10 | C11 | 118.9° | 117.0° |
| O10 | C09 | H092 | 109.2° | 109.5° |
| O10 | C09 | H091 | 109.2° | 109.5° |
| O10 | C11 | C12 | 121.6° | 120.1° |
| O10 | C11 | C14 | 120.8° | 120.1° |
| C13 | C12 | C11 | 122.4° | 119.9° |
| C12 | C13 | C16 | 120.1° | 120.1° |
| C13 | C12 | H121 | 118.8° | 120.0° |
| C12 | C13 | H131 | 119.9° | 120.0° |
| C12 | C11 | C14 | 117.6° | 119.9° |
| C11 | C12 | H121 | 118.8° | 120.0° |
| C11 | C14 | C15 | 117.4° | 119.9° |
| C11 | C14 | C17 | 120.6° | 120.0° |
| C16 | C15 | C14 | 123.2° | 120.0° |
| C15 | C16 | C13 | 119.2° | 120.1° |
| C16 | C15 | H151 | 118.4° | 120.0° |
| C15 | C16 | H161 | 120.4° | 119.9° |
| C15 | C14 | C17 | 122.0° | 120.0° |
| C14 | C15 | H151 | 118.4° | 119.9° |
| C14 | C17 | C18 | 115.2° | 109.5° |
| C14 | C17 | H171 | 108.0° | 109.5° |
| C14 | C17 | H172 | 108.0° | 109.5° |
| C17 | C18 | S19 | 115.1° | 109.5° |
| C18 | C17 | H171 | 108.0° | 109.5° |
| C18 | C17 | H172 | 108.0° | 109.5° |
| C17 | C18 | H182 | 108.1° | 109.5° |
| C17 | C18 | H181 | 108.1° | 109.5° |
| C18 | S19 | O20 | 109.2° | 110.5° |
| C18 | S19 | O21 | 111.8° | 110.5° |
| C18 | S19 | N22 | 106.5° | 104.5° |
| S19 | C18 | H182 | 108.1° | 109.5° |
| S19 | C18 | H181 | 108.1° | 109.5° |
| O20 | S19 | O21 | 111.7° | 121.0° |
| O20 | S19 | N22 | 106.9° | 104.3° |
| O21 | S19 | N22 | 110.5° | 104.3° |
| S19 | N22 | C23 | 122.1° | 120.0° |
| S19 | N22 | C24 | 119.7° | 120.0° |
| C23 | N22 | C24 | 113.1° | 120.0° |
| N22 | C23 | H233 | 109.5° | 109.4° |
| N22 | C23 | H232 | 109.5° | 109.4° |
| N22 | C23 | H231 | 109.5° | 109.5° |
| N22 | C24 | H243 | 109.5° | 109.5° |
| N22 | C24 | H241 | 109.5° | 109.5° |
| N22 | C24 | H242 | 109.5° | 109.5° |
| O06 | C05 | C25 | 119.9° | 120.8° |
| C05 | C25 | N26 | 121.0° | 119.0° |
| C05 | C25 | N29 | 121.2° | 120.5° |
| N26 | C27 | N28 | 119.9° | 119.1° |
| C27 | N26 | C25 | 119.1° | 120.6° |
| N26 | C27 | N01 | 121.6° | 121.8° |
| N28 | C27 | N01 | 118.5° | 119.1° |
| C27 | N28 | H281 | 109.5° | 120.0° |
| C27 | N28 | H282 | 109.5° | 120.0° |
| N26 | C25 | N29 | 117.8° | 120.5° |
| C25 | N29 | H291 | 109.5° | 120.0° |
| C25 | N29 | H292 | 109.5° | 120.0° |
| C16 | C13 | H131 | 119.9° | 120.0° |
| C13 | C16 | H161 | 120.4° | 119.9° |
| H031 | C03 | H032 | 109.4° | 109.5° |
| H041 | C04 | H043 | 109.5° | 109.5° |
| H041 | C04 | H042 | 109.5° | 109.5° |
| H043 | C04 | H042 | 109.5° | 109.5° |
| H071 | C07 | H072 | 109.5° | 109.5° |
| H082 | C08 | H081 | 109.4° | 109.5° |
| H092 | C09 | H091 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.4° |
| H182 | C18 | H181 | 109.4° | 109.4° |
| H233 | C23 | H232 | 109.5° | 109.5° |
| H233 | C23 | H231 | 109.4° | 109.5° |
| H232 | C23 | H231 | 109.5° | 109.5° |
| H243 | C24 | H241 | 109.5° | 109.4° |
| H243 | C24 | H242 | 109.5° | 109.4° |
| H241 | C24 | H242 | 109.5° | 109.4° |
| H281 | N28 | H282 | 109.5° | 120.0° |
| H291 | N29 | H292 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C03 | C04 | 59.2° | 86.6° |
| N01 | C02 | C03 | C05 | 179.8° | 180.0° |
| N01 | C02 | C05 | O06 | 179.4° | 180.0° |
| N01 | C02 | C05 | C25 | 0.1° | 0.0° |
| C02 | N01 | C27 | N26 | 0.6° | 0.0° |
| C02 | N01 | C27 | N28 | 177.6° | 180.0° |
| N01 | C02 | C03 | H031 | 61.5° | 33.4° |
| N01 | C02 | C03 | H032 | 179.8° | 153.4° |
| C04 | C03 | C02 | H031 | 120.6° | 120.0° |
| C04 | C03 | C02 | H032 | 120.6° | 120.1° |
| C04 | C03 | C02 | C05 | 121.1° | 93.5° |
| C04 | C03 | H031 | H032 | 118.1° | 120.0° |
| C03 | C04 | H041 | H043 | 120.0° | 120.0° |
| C03 | C04 | H041 | H042 | 120.0° | 120.0° |
| C03 | C04 | H043 | H042 | 120.0° | 120.0° |
| C03 | C02 | C05 | O06 | 0.3° | 0.0° |
| C03 | C02 | C05 | C25 | 179.8° | 180.0° |
| C03 | C02 | N01 | C27 | 179.7° | 180.0° |
| C02 | C03 | H031 | H032 | 118.1° | 120.0° |
| C02 | C03 | C04 | H041 | 180.0° | 57.4° |
| C02 | C03 | C04 | H043 | 60.0° | 62.5° |
| C02 | C03 | C04 | H042 | 60.0° | 177.4° |
| C02 | C05 | O06 | C07 | 89.2° | 94.9° |
| C02 | C05 | O06 | C25 | 179.5° | 180.0° |
| C02 | C05 | C25 | N26 | 0.3° | 0.0° |
| C02 | C05 | C25 | N29 | 179.1° | 180.0° |
| C05 | C02 | N01 | C27 | 0.5° | 0.0° |
| C05 | C02 | C03 | H031 | 118.3° | 146.6° |
| C05 | C02 | C03 | H032 | 0.5° | 26.6° |
| O06 | C07 | C08 | H071 | 120.0° | 120.0° |
| O06 | C07 | C08 | H072 | 120.0° | 120.0° |
| O06 | C07 | C08 | C09 | 57.5° | 180.0° |
| C07 | O06 | C05 | C25 | 91.3° | 85.1° |
| O06 | C07 | H071 | H072 | 120.0° | 120.0° |
| O06 | C07 | C08 | H082 | 178.0° | 60.0° |
| O06 | C07 | C08 | H081 | 63.0° | 60.1° |
| C07 | C08 | C09 | H082 | 120.5° | 120.0° |
| C07 | C08 | C09 | H081 | 120.5° | 119.9° |
| C07 | C08 | C09 | O10 | 59.4° | 180.0° |
| C08 | C07 | O06 | C05 | 166.0° | 177.4° |
| C08 | C07 | H071 | H072 | 120.1° | 120.0° |
| C07 | C08 | H082 | H081 | 118.5° | 120.0° |
| C07 | C08 | C09 | H092 | 179.5° | 60.0° |
| C07 | C08 | C09 | H091 | 60.8° | 60.0° |
| C08 | C09 | O10 | H092 | 120.1° | 120.0° |
| C08 | C09 | O10 | H091 | 120.2° | 120.0° |
| C08 | C09 | O10 | C11 | 171.8° | 180.0° |
| C09 | C08 | C07 | H071 | 62.5° | 60.0° |
| C09 | C08 | C07 | H072 | 177.5° | 60.0° |
| C09 | C08 | H082 | H081 | 118.4° | 120.0° |
| C08 | C09 | H092 | H091 | 119.5° | 120.0° |
| C09 | O10 | C11 | C12 | 18.5° | 0.0° |
| C09 | O10 | C11 | C14 | 158.6° | 179.7° |
| O10 | C09 | C08 | H082 | 61.1° | 60.0° |
| O10 | C09 | C08 | H081 | 179.9° | 60.1° |
| O10 | C09 | H092 | H091 | 119.5° | 120.0° |
| O10 | C11 | C12 | C13 | 178.9° | 180.0° |
| O10 | C11 | C12 | C14 | 177.2° | 179.8° |
| O10 | C11 | C14 | C15 | 179.6° | 180.0° |
| O10 | C11 | C14 | C17 | 1.7° | 0.0° |
| C11 | O10 | C09 | H092 | 68.1° | 60.0° |
| C11 | O10 | C09 | H091 | 51.6° | 60.0° |
| O10 | C11 | C12 | H121 | 1.1° | 0.0° |
| C13 | C12 | C11 | H121 | 180.0° | 180.0° |
| C13 | C12 | C11 | C14 | 3.9° | 0.2° |
| C12 | C13 | C16 | C15 | 0.7° | 0.2° |
| C12 | C13 | C16 | H131 | 180.0° | 179.9° |
| C12 | C13 | C16 | H161 | 179.3° | 180.0° |
| C12 | C11 | C14 | C15 | 3.2° | 0.2° |
| C12 | C11 | C14 | C17 | 178.9° | 179.7° |
| C11 | C12 | C13 | C16 | 2.7° | 0.0° |
| C11 | C12 | C13 | H131 | 177.3° | 180.0° |
| C11 | C14 | C15 | C16 | 1.4° | 0.0° |
| C11 | C14 | C15 | C17 | 177.8° | 180.0° |
| C11 | C14 | C17 | C18 | 55.6° | 85.0° |
| C14 | C11 | C12 | H121 | 176.0° | 179.8° |
| C11 | C14 | C15 | H151 | 178.6° | 180.0° |
| C11 | C14 | C17 | H171 | 176.4° | 154.9° |
| C11 | C14 | C17 | H172 | 65.2° | 35.0° |
| C16 | C15 | C14 | H151 | 180.0° | 180.0° |
| C16 | C15 | C14 | C17 | 179.3° | 180.0° |
| C15 | C16 | C13 | H161 | 180.0° | 179.8° |
| C15 | C16 | C13 | H131 | 179.3° | 179.8° |
| C15 | C14 | C17 | C18 | 122.1° | 95.0° |
| C14 | C15 | C16 | C13 | 0.1° | 0.2° |
| C14 | C15 | C16 | H161 | 179.9° | 180.0° |
| C15 | C14 | C17 | H171 | 1.3° | 25.0° |
| C15 | C14 | C17 | H172 | 117.0° | 145.0° |
| C14 | C17 | C18 | H171 | 120.8° | 120.0° |
| C14 | C17 | C18 | H172 | 120.9° | 120.0° |
| C14 | C17 | C18 | S19 | 173.4° | 180.0° |
| C17 | C14 | C15 | H151 | 0.7° | 0.0° |
| C14 | C17 | H171 | H172 | 117.4° | 120.0° |
| C14 | C17 | C18 | H182 | 65.8° | 60.0° |
| C14 | C17 | C18 | H181 | 52.6° | 60.0° |
| C17 | C18 | S19 | H182 | 120.8° | 120.0° |
| C17 | C18 | S19 | H181 | 120.8° | 120.1° |
| C17 | C18 | S19 | O20 | 52.0° | 68.4° |
| C17 | C18 | S19 | O21 | 72.1° | 68.3° |
| C17 | C18 | S19 | N22 | 167.1° | 180.0° |
| C18 | C17 | H171 | H172 | 117.4° | 120.0° |
| C17 | C18 | H182 | H181 | 117.5° | 120.0° |
| C18 | S19 | O20 | O21 | 124.2° | 131.5° |
| C18 | S19 | O20 | N22 | 114.8° | 111.8° |
| C18 | S19 | O21 | N22 | 118.4° | 111.7° |
| C18 | S19 | N22 | C23 | 94.6° | 90.0° |
| C18 | S19 | N22 | C24 | 58.2° | 90.0° |
| S19 | C18 | C17 | H171 | 52.6° | 60.0° |
| S19 | C18 | C17 | H172 | 65.7° | 60.0° |
| S19 | C18 | H182 | H181 | 117.4° | 120.0° |
| O20 | S19 | O21 | N22 | 118.9° | 116.8° |
| O20 | S19 | N22 | C23 | 22.1° | 26.1° |
| O20 | S19 | N22 | C24 | 174.8° | 153.9° |
| O20 | S19 | C18 | H182 | 172.8° | 171.6° |
| O20 | S19 | C18 | H181 | 68.8° | 51.7° |
| O21 | S19 | N22 | C23 | 143.7° | 153.9° |
| O21 | S19 | N22 | C24 | 63.5° | 26.1° |
| O21 | S19 | C18 | H182 | 48.7° | 51.7° |
| O21 | S19 | C18 | H181 | 167.1° | 171.6° |
| S19 | N22 | C23 | C24 | 154.4° | 180.0° |
| N22 | S19 | C18 | H182 | 72.0° | 60.0° |
| N22 | S19 | C18 | H181 | 46.3° | 60.0° |
| S19 | N22 | C23 | H233 | 180.0° | 90.0° |
| S19 | N22 | C23 | H232 | 60.0° | 150.0° |
| S19 | N22 | C23 | H231 | 60.0° | 30.0° |
| S19 | N22 | C24 | H243 | 180.0° | 0.0° |
| S19 | N22 | C24 | H241 | 60.0° | 120.0° |
| S19 | N22 | C24 | H242 | 60.0° | 120.0° |
| N22 | C23 | H233 | H232 | 120.0° | 120.0° |
| N22 | C23 | H233 | H231 | 120.0° | 120.0° |
| N22 | C23 | H232 | H231 | 120.0° | 120.0° |
| C23 | N22 | C24 | H243 | 24.9° | 180.0° |
| C23 | N22 | C24 | H241 | 144.9° | 60.0° |
| C23 | N22 | C24 | H242 | 95.1° | 60.0° |
| C24 | N22 | C23 | H233 | 25.6° | 90.0° |
| C24 | N22 | C23 | H232 | 94.4° | 30.0° |
| C24 | N22 | C23 | H231 | 145.6° | 150.0° |
| N22 | C24 | H243 | H241 | 120.0° | 120.0° |
| N22 | C24 | H243 | H242 | 120.0° | 120.1° |
| N22 | C24 | H241 | H242 | 120.0° | 120.1° |
| O06 | C05 | C25 | N26 | 179.8° | 180.0° |
| O06 | C05 | C25 | N29 | 0.5° | 0.0° |
| C05 | O06 | C07 | H071 | 74.0° | 62.6° |
| C05 | O06 | C07 | H072 | 46.0° | 57.5° |
| C05 | C25 | N26 | C27 | 0.2° | 0.0° |
| C05 | C25 | N26 | N29 | 179.4° | 180.0° |
| C05 | C25 | N29 | H291 | 179.4° | 0.1° |
| C05 | C25 | N29 | H292 | 59.4° | 179.9° |
| N26 | C27 | N28 | N01 | 178.2° | 180.0° |
| C27 | N26 | C25 | N29 | 179.1° | 180.0° |
| N26 | C27 | N28 | H281 | 0.0° | 180.0° |
| N26 | C27 | N28 | H282 | 120.0° | 0.0° |
| N28 | C27 | N26 | C25 | 178.0° | 180.0° |
| C27 | N28 | H281 | H282 | 120.0° | 179.9° |
| C25 | N26 | C27 | N01 | 0.2° | 0.0° |
| N26 | C25 | N29 | H291 | 0.0° | 179.9° |
| N26 | C25 | N29 | H292 | 120.0° | 0.0° |
| C25 | N29 | H291 | H292 | 120.0° | 179.9° |
| N01 | C27 | N28 | H281 | 178.2° | 0.0° |
| N01 | C27 | N28 | H282 | 58.2° | 179.9° |
| C16 | C13 | C12 | H121 | 177.3° | 180.0° |
| C13 | C16 | C15 | H151 | 179.9° | 179.7° |
| H031 | C03 | C04 | H041 | 59.4° | 177.4° |
| H031 | C03 | C04 | H043 | 60.6° | 57.5° |
| H031 | C03 | C04 | H042 | 179.4° | 62.6° |
| H032 | C03 | C04 | H041 | 59.4° | 62.6° |
| H032 | C03 | C04 | H043 | 179.4° | 177.5° |
| H032 | C03 | C04 | H042 | 60.6° | 57.4° |
| H041 | C04 | H043 | H042 | 120.0° | 120.1° |
| H071 | C07 | C08 | H082 | 58.0° | NaN° |
| H071 | C07 | C08 | H081 | 177.0° | 59.9° |
| H072 | C07 | C08 | H082 | 62.0° | 60.0° |
| H072 | C07 | C08 | H081 | 57.0° | 180.0° |
| H082 | C08 | C09 | H092 | 59.0° | 180.0° |
| H082 | C08 | C09 | H091 | 178.7° | 60.0° |
| H081 | C08 | C09 | H092 | 59.9° | 59.9° |
| H081 | C08 | C09 | H091 | 59.7° | 179.9° |
| H121 | C12 | C13 | H131 | 2.7° | 0.0° |
| H131 | C13 | C16 | H161 | 0.7° | 0.0° |
| H151 | C15 | C16 | H161 | 0.1° | 0.1° |
| H171 | C17 | C18 | H182 | 173.4° | 180.0° |
| H171 | C17 | C18 | H181 | 68.3° | 60.0° |
| H172 | C17 | C18 | H182 | 55.1° | 60.0° |
| H172 | C17 | C18 | H181 | 173.4° | 180.0° |
| H233 | C23 | H232 | H231 | 120.0° | 120.0° |
| H243 | C24 | H241 | H242 | 120.0° | 119.9° |
