GXJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.53Å | 1.56Å | |
| C03 | C02 | sing | 1.51Å | 1.55Å | |
| C04 | C03 | doub | 1.38Å | 1.41Å | Aromatic |
| C06 | O05 | sing | 1.43Å | 1.44Å | |
| C07 | C06 | sing | 1.53Å | 1.58Å | |
| C08 | C07 | sing | 1.53Å | 1.58Å | |
| O09 | C08 | sing | 1.43Å | 1.44Å | |
| C10 | O09 | sing | 1.36Å | 1.42Å | |
| C11 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.42Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.43Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.51Å | 1.53Å | |
| C17 | C16 | sing | 1.53Å | 1.55Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C19 | C17 | sing | 1.51Å | 1.53Å | |
| O20 | C19 | doub | 1.21Å | 1.28Å | |
| O21 | C19 | sing | 1.34Å | 1.30Å | |
| O05 | C04 | sing | 1.36Å | 1.42Å | |
| C22 | C04 | sing | 1.40Å | 1.40Å | Aromatic |
| N23 | C22 | sing | 1.39Å | 1.44Å | |
| N24 | C22 | doub | 1.33Å | 1.39Å | Aromatic |
| C25 | N24 | sing | 1.32Å | 1.38Å | Aromatic |
| N26 | C25 | sing | 1.39Å | 1.44Å | |
| N27 | C25 | doub | 1.32Å | 1.37Å | Aromatic |
| C03 | N27 | sing | 1.33Å | 1.35Å | Aromatic |
| C10 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| O21 | H1 | sing | 0.97Å | 0.95Å | |
| N23 | H231 | sing | 0.97Å | 1.00Å | |
| N23 | H232 | sing | 0.97Å | 1.00Å | |
| N26 | H261 | sing | 0.97Å | 1.00Å | |
| N26 | H262 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 112.9° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.4° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C01 | C02 | H021 | 108.6° | 109.5° |
| C01 | C02 | H022 | 108.6° | 109.5° |
| C02 | C03 | C04 | 124.1° | 120.3° |
| C02 | C03 | N27 | 115.3° | 120.4° |
| C03 | C02 | H021 | 108.6° | 109.4° |
| C03 | C02 | H022 | 108.6° | 109.5° |
| C03 | C04 | O05 | 120.6° | 120.8° |
| C03 | C04 | C22 | 118.9° | 118.4° |
| C04 | C03 | N27 | 120.6° | 119.2° |
| O05 | C06 | C07 | 105.4° | 109.5° |
| C06 | O05 | C04 | 114.6° | 117.0° |
| O05 | C06 | H061 | 110.5° | 109.4° |
| O05 | C06 | H062 | 110.5° | 109.4° |
| C06 | C07 | C08 | 111.5° | 109.5° |
| C07 | C06 | H061 | 110.5° | 109.5° |
| C07 | C06 | H062 | 110.5° | 109.5° |
| C06 | C07 | H072 | 109.0° | 109.5° |
| C06 | C07 | H071 | 109.0° | 109.4° |
| C07 | C08 | O09 | 110.5° | 109.4° |
| C08 | C07 | H072 | 109.0° | 109.5° |
| C08 | C07 | H071 | 109.0° | 109.5° |
| C07 | C08 | H082 | 109.2° | 109.4° |
| C07 | C08 | H081 | 109.2° | 109.5° |
| C08 | O09 | C10 | 119.4° | 117.0° |
| O09 | C08 | H082 | 109.2° | 109.5° |
| O09 | C08 | H081 | 109.2° | 109.5° |
| O09 | C10 | C11 | 120.0° | 120.1° |
| O09 | C10 | C15 | 117.7° | 120.0° |
| C10 | C11 | C12 | 119.4° | 119.9° |
| C11 | C10 | C15 | 122.3° | 119.9° |
| C10 | C11 | H111 | 120.3° | 120.1° |
| C11 | C12 | C13 | 119.9° | 120.1° |
| C12 | C11 | H111 | 120.3° | 120.0° |
| C11 | C12 | H121 | 120.0° | 119.9° |
| C12 | C13 | C14 | 119.1° | 120.1° |
| C12 | C13 | H131 | 120.5° | 119.9° |
| C13 | C12 | H121 | 120.0° | 120.0° |
| C13 | C14 | C15 | 121.9° | 120.1° |
| C14 | C13 | H131 | 120.4° | 120.0° |
| C13 | C14 | H141 | 119.0° | 120.0° |
| C14 | C15 | C16 | 118.9° | 120.0° |
| C14 | C15 | C10 | 117.3° | 120.0° |
| C15 | C14 | H141 | 119.1° | 120.0° |
| C15 | C16 | C17 | 115.1° | 109.4° |
| C16 | C15 | C10 | 123.8° | 120.1° |
| C15 | C16 | H161 | 108.0° | 109.5° |
| C15 | C16 | H162 | 108.0° | 109.5° |
| C16 | C17 | C18 | 114.3° | 109.5° |
| C16 | C17 | C19 | 111.4° | 109.5° |
| C16 | C17 | H171 | 107.0° | 109.5° |
| C17 | C16 | H161 | 108.0° | 109.5° |
| C17 | C16 | H162 | 108.0° | 109.5° |
| C18 | C17 | C19 | 109.2° | 109.4° |
| C18 | C17 | H171 | 107.3° | 109.5° |
| C17 | C18 | H181 | 109.5° | 109.5° |
| C17 | C18 | H182 | 109.5° | 109.5° |
| C17 | C18 | H183 | 109.5° | 109.5° |
| C17 | C19 | O20 | 121.3° | 120.0° |
| C17 | C19 | O21 | 120.1° | 120.0° |
| C19 | C17 | H171 | 107.3° | 109.5° |
| O20 | C19 | O21 | 118.6° | 120.0° |
| C19 | O21 | H1 | 109.5° | 117.0° |
| O05 | C04 | C22 | 120.5° | 120.8° |
| C04 | C22 | N23 | 121.1° | 120.6° |
| C04 | C22 | N24 | 121.2° | 118.9° |
| N23 | C22 | N24 | 117.7° | 120.5° |
| C22 | N23 | H231 | 109.5° | 120.0° |
| C22 | N23 | H232 | 109.5° | 120.1° |
| C22 | N24 | C25 | 116.2° | 120.7° |
| N24 | C25 | N26 | 117.9° | 119.1° |
| N24 | C25 | N27 | 124.9° | 121.8° |
| N26 | C25 | N27 | 117.2° | 119.1° |
| C25 | N26 | H261 | 109.5° | 120.0° |
| C25 | N26 | H262 | 109.5° | 120.1° |
| C25 | N27 | C03 | 118.2° | 120.9° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.4° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H021 | C02 | H022 | 109.5° | 109.5° |
| H061 | C06 | H062 | 109.5° | 109.5° |
| H072 | C07 | H071 | 109.4° | 109.4° |
| H082 | C08 | H081 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H181 | C18 | H183 | 109.5° | 109.5° |
| H182 | C18 | H183 | 109.5° | 109.5° |
| H231 | N23 | H232 | 109.5° | 119.9° |
| H261 | N26 | H262 | 109.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | H021 | 120.5° | 119.9° |
| C01 | C02 | C03 | H022 | 120.5° | 120.1° |
| C01 | C02 | C03 | C04 | 123.3° | 89.5° |
| C01 | C02 | C03 | N27 | 56.2° | 90.0° |
| C02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C01 | C02 | H021 | H022 | 118.4° | 120.0° |
| C02 | C03 | C04 | N27 | 179.4° | 179.5° |
| C02 | C03 | C04 | O05 | 0.8° | 0.0° |
| C02 | C03 | C04 | C22 | 179.7° | 179.9° |
| C02 | C03 | N27 | C25 | 179.7° | 180.0° |
| C03 | C02 | C01 | H012 | 180.0° | 60.0° |
| C03 | C02 | C01 | H011 | 60.0° | 60.0° |
| C03 | C02 | C01 | H013 | 60.0° | 179.9° |
| C03 | C02 | H021 | H022 | 118.5° | 120.0° |
| C03 | C04 | O05 | C06 | 92.9° | 90.0° |
| C03 | C04 | O05 | C22 | 179.5° | 179.9° |
| C03 | C04 | C22 | N23 | 179.5° | 180.0° |
| C03 | C04 | C22 | N24 | 0.1° | 0.2° |
| C04 | C03 | N27 | C25 | 0.3° | 0.5° |
| C04 | C03 | C02 | H021 | 116.2° | 150.5° |
| C04 | C03 | C02 | H022 | 2.8° | 30.6° |
| O05 | C06 | C07 | H061 | 119.4° | 120.0° |
| O05 | C06 | C07 | H062 | 119.3° | 120.0° |
| O05 | C06 | C07 | C08 | 61.8° | 180.0° |
| C06 | O05 | C04 | C22 | 87.6° | 90.0° |
| O05 | C06 | H061 | H062 | 121.9° | 120.0° |
| O05 | C06 | C07 | H072 | 177.9° | 59.9° |
| O05 | C06 | C07 | H071 | 58.5° | 60.0° |
| C06 | C07 | C08 | H072 | 120.3° | 120.0° |
| C06 | C07 | C08 | H071 | 120.3° | 119.9° |
| C06 | C07 | C08 | O09 | 60.9° | 180.0° |
| C07 | C06 | O05 | C04 | 179.7° | 180.0° |
| C07 | C06 | H061 | H062 | 121.9° | 120.0° |
| C06 | C07 | H072 | H071 | 119.1° | 119.9° |
| C06 | C07 | C08 | H082 | 178.9° | 60.0° |
| C06 | C07 | C08 | H081 | 59.2° | 60.1° |
| C07 | C08 | O09 | H082 | 120.1° | 120.0° |
| C07 | C08 | O09 | H081 | 120.1° | 120.0° |
| C07 | C08 | O09 | C10 | 164.2° | 180.0° |
| C08 | C07 | C06 | H061 | 57.6° | 60.0° |
| C08 | C07 | C06 | H062 | 178.9° | 60.0° |
| C08 | C07 | H072 | H071 | 119.1° | 120.0° |
| C07 | C08 | H082 | H081 | 119.5° | 120.0° |
| C08 | O09 | C10 | C11 | 11.9° | 0.2° |
| C08 | O09 | C10 | C15 | 167.8° | 180.0° |
| O09 | C08 | C07 | H072 | 59.4° | 60.0° |
| O09 | C08 | C07 | H071 | 178.8° | 60.0° |
| O09 | C08 | H082 | H081 | 119.6° | 120.0° |
| O09 | C10 | C11 | C15 | 179.6° | 179.8° |
| O09 | C10 | C11 | C12 | 179.8° | 180.0° |
| O09 | C10 | C15 | C14 | 179.9° | 180.0° |
| O09 | C10 | C15 | C16 | 0.9° | 0.0° |
| C10 | O09 | C08 | H082 | 75.7° | 60.1° |
| C10 | O09 | C08 | H081 | 44.1° | 60.0° |
| O09 | C10 | C11 | H111 | 0.2° | 0.0° |
| C10 | C11 | C12 | H111 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.1° |
| C11 | C10 | C15 | C14 | 0.5° | 0.3° |
| C11 | C10 | C15 | C16 | 179.4° | 179.7° |
| C10 | C11 | C12 | H121 | 179.9° | 179.8° |
| C11 | C12 | C13 | H121 | 180.0° | 179.7° |
| C11 | C12 | C13 | C14 | 0.4° | 0.3° |
| C12 | C11 | C10 | C15 | 0.2° | 0.2° |
| C11 | C12 | C13 | H131 | 179.6° | 180.0° |
| C12 | C13 | C14 | H131 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 0.8° | 0.3° |
| C13 | C12 | C11 | H111 | 179.9° | 180.0° |
| C12 | C13 | C14 | H141 | 179.2° | 179.7° |
| C13 | C14 | C15 | H141 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 179.8° | 180.0° |
| C13 | C14 | C15 | C10 | 0.8° | 0.0° |
| C14 | C13 | C12 | H121 | 179.6° | 180.0° |
| C14 | C15 | C16 | C10 | 178.9° | 180.0° |
| C14 | C15 | C16 | C17 | 88.1° | 95.0° |
| C15 | C14 | C13 | H131 | 179.2° | 180.0° |
| C14 | C15 | C16 | H161 | 32.8° | 25.0° |
| C14 | C15 | C16 | H162 | 151.1° | 145.0° |
| C15 | C16 | C17 | H161 | 120.8° | 120.0° |
| C15 | C16 | C17 | H162 | 120.8° | 120.0° |
| C15 | C16 | C17 | C18 | 33.8° | 65.0° |
| C15 | C16 | C17 | C19 | 158.2° | 175.1° |
| C15 | C16 | C17 | H171 | 84.8° | 55.0° |
| C16 | C15 | C14 | H141 | 0.2° | 0.0° |
| C15 | C16 | H161 | H162 | 117.4° | 120.0° |
| C16 | C17 | C18 | C19 | 125.5° | 120.0° |
| C16 | C17 | C18 | H171 | 118.5° | 120.0° |
| C16 | C17 | C19 | H171 | 116.8° | 120.0° |
| C16 | C17 | C19 | O20 | 166.9° | 0.0° |
| C16 | C17 | C19 | O21 | 12.8° | 180.0° |
| C17 | C16 | C15 | C10 | 90.9° | 85.0° |
| C17 | C16 | H161 | H162 | 117.4° | 120.0° |
| C16 | C17 | C18 | H181 | 180.0° | 60.0° |
| C16 | C17 | C18 | H182 | 60.0° | 60.0° |
| C16 | C17 | C18 | H183 | 60.0° | 179.9° |
| C18 | C17 | C19 | H171 | 116.0° | 120.0° |
| C18 | C17 | C19 | O20 | 66.0° | 120.0° |
| C18 | C17 | C19 | O21 | 114.4° | 60.0° |
| C18 | C17 | C16 | H161 | 154.7° | 175.0° |
| C18 | C17 | C16 | H162 | 87.0° | 55.0° |
| C17 | C18 | H181 | H182 | 120.0° | 120.0° |
| C17 | C18 | H181 | H183 | 120.0° | 120.0° |
| C17 | C18 | H182 | H183 | 120.0° | 120.0° |
| C17 | C19 | O20 | O21 | 179.7° | 180.0° |
| C19 | C17 | C16 | H161 | 81.0° | 55.0° |
| C19 | C17 | C16 | H162 | 37.4° | 65.0° |
| C19 | C17 | C18 | H181 | 54.5° | 60.0° |
| C19 | C17 | C18 | H182 | 65.5° | 180.0° |
| C19 | C17 | C18 | H183 | 174.5° | 60.0° |
| C17 | C19 | O21 | H1 | 179.7° | 180.0° |
| O20 | C19 | C17 | H171 | 50.1° | 120.0° |
| O20 | C19 | O21 | H1 | 0.0° | 0.1° |
| O21 | C19 | C17 | H171 | 129.6° | 60.0° |
| O05 | C04 | C22 | N23 | 0.0° | 0.1° |
| O05 | C04 | C22 | N24 | 179.6° | 179.7° |
| O05 | C04 | C03 | N27 | 179.8° | 179.5° |
| C04 | O05 | C06 | H061 | 60.9° | 60.0° |
| C04 | O05 | C06 | H062 | 60.4° | 60.0° |
| C04 | C22 | N23 | N24 | 179.6° | 179.8° |
| C04 | C22 | N24 | C25 | 0.2° | 0.0° |
| C22 | C04 | C03 | N27 | 0.3° | 0.5° |
| C04 | C22 | N23 | H231 | 179.6° | 0.1° |
| C04 | C22 | N23 | H232 | 59.6° | 180.0° |
| N23 | C22 | N24 | C25 | 179.8° | 179.7° |
| C22 | N23 | H231 | H232 | 120.0° | 179.9° |
| C22 | N24 | C25 | N26 | 179.6° | 180.0° |
| C22 | N24 | C25 | N27 | 0.2° | 0.0° |
| N24 | C22 | N23 | H231 | 0.0° | 179.7° |
| N24 | C22 | N23 | H232 | 120.0° | 0.2° |
| N24 | C25 | N26 | N27 | 179.4° | 180.0° |
| N24 | C25 | N27 | C03 | 0.0° | 0.2° |
| N24 | C25 | N26 | H261 | 0.0° | 0.0° |
| N24 | C25 | N26 | H262 | 120.0° | 180.0° |
| N26 | C25 | N27 | C03 | 179.4° | 179.8° |
| C25 | N26 | H261 | H262 | 120.0° | 180.0° |
| N27 | C25 | N26 | H261 | 179.4° | 180.0° |
| N27 | C25 | N26 | H262 | 60.6° | 0.0° |
| N27 | C03 | C02 | H021 | 64.3° | 30.0° |
| N27 | C03 | C02 | H022 | 176.7° | 149.9° |
| C15 | C10 | C11 | H111 | 179.8° | 179.7° |
| C10 | C15 | C14 | H141 | 179.2° | 180.0° |
| C10 | C15 | C16 | H161 | 148.3° | 155.0° |
| C10 | C15 | C16 | H162 | 29.9° | 35.0° |
| H131 | C13 | C12 | H121 | 0.4° | 0.3° |
| H131 | C13 | C14 | H141 | 0.8° | 0.0° |
| H171 | C17 | C16 | H161 | 36.0° | 65.0° |
| H171 | C17 | C16 | H162 | 154.4° | 175.0° |
| H171 | C17 | C18 | H181 | 61.5° | 180.0° |
| H171 | C17 | C18 | H182 | 178.5° | 60.0° |
| H171 | C17 | C18 | H183 | 58.5° | 60.0° |
| H012 | C01 | H011 | H013 | 120.0° | 120.0° |
| H012 | C01 | C02 | H021 | 59.5° | 59.9° |
| H012 | C01 | C02 | H022 | 59.5° | 179.9° |
| H011 | C01 | C02 | H021 | 60.5° | 180.0° |
| H011 | C01 | C02 | H022 | 179.5° | 60.0° |
| H013 | C01 | C02 | H021 | 179.5° | 60.0° |
| H013 | C01 | C02 | H022 | 60.5° | 60.0° |
| H061 | C06 | C07 | H072 | 62.7° | 179.9° |
| H061 | C06 | C07 | H071 | 177.9° | 60.0° |
| H062 | C06 | C07 | H072 | 58.6° | 60.0° |
| H062 | C06 | C07 | H071 | 60.8° | 180.0° |
| H072 | C07 | C08 | H082 | 60.7° | 180.0° |
| H072 | C07 | C08 | H081 | 179.6° | 60.0° |
| H071 | C07 | C08 | H082 | 58.6° | 60.0° |
| H071 | C07 | C08 | H081 | 61.0° | 180.0° |
| H111 | C11 | C12 | H121 | 0.1° | 0.3° |
| H181 | C18 | H182 | H183 | 120.0° | 120.0° |
