C2Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C26 | C25 | doub | 1.39Å | 1.41Å | Aromatic |
| C26 | C27 | sing | 1.36Å | 1.39Å | Aromatic |
| C25 | C24 | sing | 1.36Å | 1.39Å | Aromatic |
| C27 | C28 | doub | 1.40Å | 1.45Å | Aromatic |
| C24 | C23 | doub | 1.40Å | 1.44Å | Aromatic |
| C28 | C23 | sing | 1.42Å | 1.42Å | Aromatic |
| C28 | C02 | sing | 1.41Å | 1.42Å | Aromatic |
| C23 | C05 | sing | 1.40Å | 1.41Å | Aromatic |
| C01 | C02 | sing | 1.51Å | 1.52Å | |
| C02 | C03 | doub | 1.36Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.51Å | 1.51Å | |
| C05 | C04 | doub | 1.36Å | 1.38Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.38Å | Aromatic |
| C06 | C07 | sing | 1.51Å | 1.50Å | |
| C22 | N20 | sing | 1.47Å | 1.53Å | |
| C07 | C08 | doub | 1.38Å | 1.37Å | |
| C07 | C19 | sing | 1.39Å | 1.45Å | |
| O18 | C16 | doub | 1.21Å | 1.30Å | |
| N20 | C19 | sing | 1.40Å | 1.36Å | |
| N20 | C21 | sing | 1.47Å | 1.52Å | |
| C08 | C09 | sing | 1.39Å | 1.46Å | |
| C19 | C12 | doub | 1.39Å | 1.42Å | |
| C09 | O10 | doub | 1.22Å | 1.24Å | |
| C09 | N11 | sing | 1.37Å | 1.42Å | |
| C12 | N11 | sing | 1.36Å | 1.39Å | |
| C12 | S13 | sing | 1.77Å | 1.74Å | |
| C16 | O17 | sing | 1.34Å | 1.24Å | |
| C16 | C15 | sing | 1.51Å | 1.53Å | |
| N11 | C15 | sing | 1.46Å | 1.47Å | |
| S13 | C14 | sing | 1.82Å | 1.82Å | |
| C15 | C14 | sing | 1.53Å | 1.51Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| O17 | H1 | sing | 0.97Å | 0.95Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H213 | sing | 1.09Å | 1.10Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| N20 | H201 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | C26 | C27 | 118.7° | 121.0° |
| C26 | C25 | C24 | 119.8° | 121.0° |
| C26 | C25 | H251 | 120.1° | 119.6° |
| C25 | C26 | H261 | 120.7° | 119.5° |
| C26 | C27 | C28 | 122.5° | 119.6° |
| C27 | C26 | H261 | 120.6° | 119.5° |
| C26 | C27 | H271 | 118.7° | 120.2° |
| C25 | C24 | C23 | 123.3° | 119.7° |
| C25 | C24 | H241 | 118.3° | 120.2° |
| C24 | C25 | H251 | 120.1° | 119.5° |
| C27 | C28 | C23 | 119.1° | 119.4° |
| C27 | C28 | C02 | 121.1° | 121.3° |
| C28 | C27 | H271 | 118.8° | 120.2° |
| C24 | C23 | C28 | 116.6° | 119.3° |
| C24 | C23 | C05 | 123.2° | 121.3° |
| C23 | C24 | H241 | 118.4° | 120.2° |
| C23 | C28 | C02 | 119.8° | 119.4° |
| C28 | C23 | C05 | 120.2° | 119.3° |
| C28 | C02 | C01 | 122.2° | 120.2° |
| C28 | C02 | C03 | 117.9° | 119.7° |
| C23 | C05 | C06 | 121.7° | 120.2° |
| C23 | C05 | C04 | 119.1° | 119.7° |
| C01 | C02 | C03 | 119.8° | 120.1° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.6° |
| C02 | C03 | C04 | 122.0° | 121.0° |
| C02 | C03 | H031 | 119.0° | 119.5° |
| C06 | C05 | C04 | 119.2° | 120.1° |
| C05 | C06 | C07 | 115.5° | 109.5° |
| C05 | C06 | H061 | 108.0° | 109.5° |
| C05 | C06 | H062 | 107.9° | 109.5° |
| C05 | C04 | C03 | 121.0° | 121.0° |
| C05 | C04 | H041 | 119.5° | 119.5° |
| C04 | C03 | H031 | 119.0° | 119.5° |
| C03 | C04 | H041 | 119.5° | 119.5° |
| C06 | C07 | C08 | 123.8° | 120.8° |
| C06 | C07 | C19 | 119.0° | 120.8° |
| C07 | C06 | H061 | 107.9° | 109.5° |
| C07 | C06 | H062 | 108.0° | 109.5° |
| C22 | N20 | C19 | 114.2° | 109.4° |
| C22 | N20 | C21 | 113.9° | 109.5° |
| N20 | C22 | H223 | 109.5° | 109.5° |
| N20 | C22 | H222 | 109.4° | 109.4° |
| N20 | C22 | H221 | 109.5° | 109.4° |
| C22 | N20 | H201 | 104.6° | 109.4° |
| C08 | C07 | C19 | 117.2° | 118.4° |
| C07 | C08 | C09 | 124.5° | 119.7° |
| C07 | C08 | H081 | 117.8° | 120.2° |
| C07 | C19 | N20 | 123.0° | 119.8° |
| C07 | C19 | C12 | 117.2° | 120.4° |
| O18 | C16 | O17 | 126.7° | 120.1° |
| O18 | C16 | C15 | 115.6° | 120.0° |
| C19 | N20 | C21 | 111.9° | 109.5° |
| N20 | C19 | C12 | 119.8° | 119.8° |
| C19 | N20 | H201 | 106.5° | 109.5° |
| N20 | C21 | H212 | 109.5° | 109.5° |
| N20 | C21 | H211 | 109.5° | 109.4° |
| N20 | C21 | H213 | 109.5° | 109.5° |
| C21 | N20 | H201 | 104.7° | 109.5° |
| C08 | C09 | O10 | 122.7° | 119.1° |
| C08 | C09 | N11 | 118.1° | 121.7° |
| C09 | C08 | H081 | 117.7° | 120.2° |
| C19 | C12 | N11 | 126.3° | 121.3° |
| C19 | C12 | S13 | 125.1° | 128.6° |
| O10 | C09 | N11 | 119.2° | 119.1° |
| C09 | N11 | C12 | 116.6° | 118.5° |
| C09 | N11 | C15 | 127.3° | 124.8° |
| N11 | C12 | S13 | 108.7° | 110.1° |
| C12 | N11 | C15 | 116.1° | 116.7° |
| C12 | S13 | C14 | 94.2° | 96.2° |
| O17 | C16 | C15 | 117.7° | 120.0° |
| C16 | O17 | H1 | 109.5° | 117.0° |
| C16 | C15 | N11 | 110.2° | 108.8° |
| C16 | C15 | C14 | 109.9° | 108.8° |
| C16 | C15 | H151 | 109.2° | 108.6° |
| N11 | C15 | C14 | 108.1° | 112.8° |
| N11 | C15 | H151 | 109.9° | 108.9° |
| S13 | C14 | C15 | 103.2° | 104.2° |
| S13 | C14 | H141 | 111.0° | 110.5° |
| S13 | C14 | H142 | 111.0° | 110.5° |
| C15 | C14 | H141 | 111.0° | 110.5° |
| C15 | C14 | H142 | 111.0° | 110.6° |
| C14 | C15 | H151 | 109.5° | 108.8° |
| H013 | C01 | H012 | 109.5° | 109.4° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.4° | 109.4° |
| H061 | C06 | H062 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.5° | 110.4° |
| H212 | C21 | H211 | 109.4° | 109.5° |
| H212 | C21 | H213 | 109.5° | 109.5° |
| H211 | C21 | H213 | 109.5° | 109.5° |
| H223 | C22 | H222 | 109.5° | 109.5° |
| H223 | C22 | H221 | 109.5° | 109.5° |
| H222 | C22 | H221 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C25 | C26 | C27 | H261 | 180.0° | 180.0° |
| C26 | C25 | C24 | H251 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.0° | 0.3° |
| C26 | C25 | C24 | C23 | 0.0° | 0.0° |
| C26 | C25 | C24 | H241 | 180.0° | 180.0° |
| C25 | C26 | C27 | H271 | 179.9° | 180.0° |
| C27 | C26 | C25 | C24 | 0.0° | 0.0° |
| C26 | C27 | C28 | H271 | 180.0° | 179.7° |
| C26 | C27 | C28 | C23 | 0.0° | 0.6° |
| C26 | C27 | C28 | C02 | 180.0° | 179.7° |
| C27 | C26 | C25 | H251 | 180.0° | 180.0° |
| C25 | C24 | C23 | H241 | 180.0° | 180.0° |
| C25 | C24 | C23 | C28 | 0.0° | 0.2° |
| C25 | C24 | C23 | C05 | 179.9° | 180.0° |
| C24 | C25 | C26 | H261 | 180.0° | 180.0° |
| C27 | C28 | C23 | C24 | 0.0° | 0.5° |
| C27 | C28 | C23 | C02 | 180.0° | 179.1° |
| C27 | C28 | C23 | C05 | 179.9° | 179.7° |
| C27 | C28 | C02 | C01 | 0.1° | 0.6° |
| C27 | C28 | C02 | C03 | 180.0° | 179.7° |
| C28 | C27 | C26 | H261 | 179.9° | 179.7° |
| C24 | C23 | C28 | C05 | 179.9° | 179.8° |
| C24 | C23 | C28 | C02 | 180.0° | 179.7° |
| C24 | C23 | C05 | C06 | 0.4° | 0.1° |
| C24 | C23 | C05 | C04 | 179.9° | 180.0° |
| C23 | C24 | C25 | H251 | 180.0° | 180.0° |
| C23 | C28 | C02 | C01 | 180.0° | 179.8° |
| C23 | C28 | C02 | C03 | 0.0° | 0.6° |
| C28 | C23 | C05 | C06 | 179.8° | 179.7° |
| C28 | C23 | C05 | C04 | 0.2° | 0.2° |
| C28 | C23 | C24 | H241 | 180.0° | 179.7° |
| C23 | C28 | C27 | H271 | 180.0° | 179.7° |
| C02 | C28 | C23 | C05 | 0.1° | 0.5° |
| C28 | C02 | C01 | C03 | 179.9° | 179.7° |
| C28 | C02 | C03 | C04 | 0.0° | 0.3° |
| C28 | C02 | C01 | H013 | 90.0° | 90.2° |
| C28 | C02 | C01 | H012 | 150.0° | 29.6° |
| C28 | C02 | C01 | H011 | 30.0° | 149.6° |
| C28 | C02 | C03 | H031 | 180.0° | 179.7° |
| C02 | C28 | C27 | H271 | 0.0° | 0.6° |
| C23 | C05 | C06 | C04 | 179.5° | 179.9° |
| C23 | C05 | C04 | C03 | 0.2° | 0.1° |
| C23 | C05 | C06 | C07 | 75.8° | 81.9° |
| C23 | C05 | C04 | H041 | 179.8° | 180.0° |
| C23 | C05 | C06 | H061 | 163.4° | 158.1° |
| C23 | C05 | C06 | H062 | 45.1° | 38.1° |
| C05 | C23 | C24 | H241 | 0.1° | 0.1° |
| C01 | C02 | C03 | C04 | 180.0° | 180.0° |
| C02 | C01 | H013 | H012 | 120.0° | 119.9° |
| C02 | C01 | H013 | H011 | 120.0° | 120.1° |
| C02 | C01 | H012 | H011 | 120.0° | 120.1° |
| C01 | C02 | C03 | H031 | 0.0° | 0.1° |
| C02 | C03 | C04 | C05 | 0.1° | 0.0° |
| C02 | C03 | C04 | H031 | 180.0° | 180.0° |
| C03 | C02 | C01 | H013 | 90.0° | 90.1° |
| C03 | C02 | C01 | H012 | 30.0° | 150.0° |
| C03 | C02 | C01 | H011 | 150.0° | 30.0° |
| C02 | C03 | C04 | H041 | 179.9° | 180.0° |
| C06 | C05 | C04 | C03 | 179.8° | 180.0° |
| C05 | C06 | C07 | H061 | 120.9° | 120.0° |
| C05 | C06 | C07 | H062 | 120.9° | 120.0° |
| C05 | C06 | C07 | C08 | 2.9° | 14.6° |
| C05 | C06 | C07 | C19 | 177.3° | 165.6° |
| C06 | C05 | C04 | H041 | 0.3° | 0.0° |
| C05 | C06 | H061 | H062 | 117.3° | 120.0° |
| C05 | C04 | C03 | H041 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 104.7° | 98.2° |
| C05 | C04 | C03 | H031 | 179.9° | 180.0° |
| C04 | C05 | C06 | H061 | 16.2° | 21.8° |
| C04 | C05 | C06 | H062 | 134.4° | 141.8° |
| C06 | C07 | C08 | C19 | 179.8° | 179.7° |
| C06 | C07 | C19 | N20 | 0.2° | 0.1° |
| C06 | C07 | C08 | C09 | 179.9° | 180.0° |
| C06 | C07 | C19 | C12 | 179.9° | 179.8° |
| C07 | C06 | H061 | H062 | 117.3° | 120.0° |
| C06 | C07 | C08 | H081 | 0.1° | 0.1° |
| C22 | N20 | C19 | C07 | 109.6° | 72.2° |
| C22 | N20 | C19 | C21 | 131.2° | 120.0° |
| C22 | N20 | C19 | H201 | 115.0° | 119.9° |
| C22 | N20 | C21 | H201 | 113.7° | 120.0° |
| C22 | N20 | C19 | C12 | 70.5° | 107.6° |
| C22 | N20 | C21 | H212 | 180.0° | 35.0° |
| C22 | N20 | C21 | H211 | 60.0° | 85.0° |
| C22 | N20 | C21 | H213 | 60.0° | 155.0° |
| N20 | C22 | H223 | H222 | 120.0° | 120.0° |
| N20 | C22 | H223 | H221 | 120.0° | 120.0° |
| N20 | C22 | H222 | H221 | 120.0° | 119.9° |
| C08 | C07 | C19 | N20 | 180.0° | 179.7° |
| C07 | C08 | C09 | H081 | 180.0° | 180.0° |
| C08 | C07 | C19 | C12 | 0.1° | 0.5° |
| C07 | C08 | C09 | O10 | 180.0° | 180.0° |
| C07 | C08 | C09 | N11 | 0.0° | 0.0° |
| C08 | C07 | C06 | H061 | 123.8° | 105.4° |
| C08 | C07 | C06 | H062 | 118.0° | 134.6° |
| C07 | C19 | N20 | C12 | 179.9° | 179.9° |
| C07 | C19 | N20 | C21 | 119.2° | 47.7° |
| C19 | C07 | C08 | C09 | 0.1° | 0.2° |
| C07 | C19 | C12 | N11 | 0.0° | 0.5° |
| C07 | C19 | C12 | S13 | 179.7° | 179.8° |
| C19 | C07 | C06 | H061 | 56.4° | 74.3° |
| C19 | C07 | C06 | H062 | 61.8° | 45.7° |
| C19 | C07 | C08 | H081 | 179.9° | 179.8° |
| C07 | C19 | N20 | H201 | 5.4° | 167.8° |
| O18 | C16 | O17 | C15 | 179.6° | 180.0° |
| O18 | C16 | C15 | N11 | 0.5° | 0.0° |
| O18 | C16 | C15 | C14 | 119.4° | 123.3° |
| O18 | C16 | C15 | H151 | 120.4° | 118.4° |
| O18 | C16 | O17 | H1 | 0.0° | 0.0° |
| C19 | N20 | C21 | H201 | 115.0° | 120.0° |
| N20 | C19 | C12 | N11 | 179.9° | 179.7° |
| N20 | C19 | C12 | S13 | 0.2° | 0.0° |
| C19 | N20 | C21 | H212 | 48.7° | 85.0° |
| C19 | N20 | C21 | H211 | 168.6° | 155.0° |
| C19 | N20 | C21 | H213 | 71.4° | 35.1° |
| C19 | N20 | C22 | H223 | 180.0° | 68.2° |
| C19 | N20 | C22 | H222 | 60.0° | 171.7° |
| C19 | N20 | C22 | H221 | 60.0° | 51.8° |
| C21 | N20 | C19 | C12 | 60.7° | 132.4° |
| N20 | C21 | H212 | H211 | 120.0° | 120.0° |
| N20 | C21 | H212 | H213 | 120.0° | 120.0° |
| N20 | C21 | H211 | H213 | 120.0° | 119.9° |
| C21 | N20 | C22 | H223 | 49.8° | 171.8° |
| C21 | N20 | C22 | H222 | 169.8° | 51.8° |
| C21 | N20 | C22 | H221 | 70.3° | 68.2° |
| C08 | C09 | O10 | N11 | 180.0° | 180.0° |
| C08 | C09 | N11 | C12 | 0.1° | 0.0° |
| C08 | C09 | N11 | C15 | 179.8° | 179.9° |
| C19 | C12 | N11 | C09 | 0.1° | 0.2° |
| C19 | C12 | N11 | S13 | 179.8° | 179.7° |
| C19 | C12 | N11 | C15 | 179.8° | 179.7° |
| C19 | C12 | S13 | C14 | 163.2° | 179.7° |
| C12 | C19 | N20 | H201 | 174.5° | 12.3° |
| O10 | C09 | N11 | C12 | 180.0° | 180.0° |
| O10 | C09 | N11 | C15 | 0.2° | 0.1° |
| O10 | C09 | C08 | H081 | 0.0° | 0.0° |
| C09 | N11 | C12 | C15 | 179.8° | 179.9° |
| C09 | N11 | C12 | S13 | 179.8° | 180.0° |
| C09 | N11 | C15 | C16 | 81.5° | 59.2° |
| C09 | N11 | C15 | C14 | 158.4° | 180.0° |
| N11 | C09 | C08 | H081 | 180.0° | 180.0° |
| C09 | N11 | C15 | H151 | 39.0° | 59.0° |
| C12 | N11 | C15 | C16 | 98.3° | 120.9° |
| N11 | C12 | S13 | C14 | 16.5° | 0.0° |
| C12 | N11 | C15 | C14 | 21.8° | 0.0° |
| C12 | N11 | C15 | H151 | 141.3° | 120.9° |
| S13 | C12 | N11 | C15 | 0.4° | 0.0° |
| C12 | S13 | C14 | C15 | 27.6° | 0.0° |
| C12 | S13 | C14 | H141 | 91.4° | 118.7° |
| C12 | S13 | C14 | H142 | 146.5° | 118.8° |
| O17 | C16 | C15 | N11 | 179.2° | 180.0° |
| O17 | C16 | C15 | C14 | 60.2° | 56.7° |
| O17 | C16 | C15 | H151 | 59.9° | 61.6° |
| C16 | C15 | N11 | C14 | 120.1° | 120.9° |
| C16 | C15 | N11 | H151 | 120.4° | 118.2° |
| C16 | C15 | C14 | S13 | 89.4° | 120.9° |
| C16 | C15 | C14 | H151 | 120.0° | 118.2° |
| C16 | C15 | C14 | H141 | 151.6° | 120.4° |
| C16 | C15 | C14 | H142 | 29.6° | 2.1° |
| C15 | C16 | O17 | H1 | 179.6° | 180.0° |
| N11 | C15 | C14 | S13 | 30.9° | 0.0° |
| N11 | C15 | C14 | H151 | 119.7° | 120.9° |
| N11 | C15 | C14 | H141 | 88.1° | 118.7° |
| N11 | C15 | C14 | H142 | 149.8° | 118.8° |
| S13 | C14 | C15 | H141 | 119.0° | 118.7° |
| S13 | C14 | C15 | H142 | 119.0° | 118.8° |
| S13 | C14 | H141 | H142 | 122.9° | 122.5° |
| S13 | C14 | C15 | H151 | 150.6° | 120.9° |
| C15 | C14 | H141 | H142 | 122.9° | 122.6° |
| H013 | C01 | H012 | H011 | 120.0° | 120.0° |
| H031 | C03 | C04 | H041 | 0.1° | 0.0° |
| H141 | C14 | C15 | H151 | 31.6° | 2.2° |
| H142 | C14 | C15 | H151 | 90.4° | 120.3° |
| H212 | C21 | H211 | H213 | 120.0° | 120.0° |
| H212 | C21 | N20 | H201 | 66.3° | 155.0° |
| H211 | C21 | N20 | H201 | 53.7° | 35.0° |
| H213 | C21 | N20 | H201 | 173.7° | 84.9° |
| H223 | C22 | H222 | H221 | 120.0° | 120.0° |
| H223 | C22 | N20 | H201 | 64.0° | 51.7° |
| H222 | C22 | N20 | H201 | 56.0° | 68.3° |
| H221 | C22 | N20 | H201 | 176.0° | 171.7° |
| H241 | C24 | C25 | H251 | 0.0° | 0.0° |
| H251 | C25 | C26 | H261 | 0.0° | 0.0° |
| H261 | C26 | C27 | H271 | 0.1° | 0.0° |
