Q77
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C03 | sing | 1.51Å | 1.53Å | |
| C03 | C02 | doub | 1.38Å | 1.36Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.40Å | Aromatic |
| O11 | C08 | doub | 1.22Å | 1.14Å | |
| N07 | C04 | sing | 1.39Å | 1.54Å | |
| N07 | C08 | sing | 1.32Å | 1.50Å | |
| C02 | C01 | sing | 1.38Å | 1.37Å | Aromatic |
| C04 | C05 | doub | 1.40Å | 1.37Å | Aromatic |
| C08 | N09 | sing | 1.35Å | 1.44Å | |
| C01 | C14 | sing | 1.51Å | 1.52Å | |
| C01 | C06 | doub | 1.39Å | 1.41Å | Aromatic |
| N09 | S10 | sing | 1.68Å | 1.59Å | |
| C05 | C06 | sing | 1.37Å | 1.40Å | Aromatic |
| C05 | S10 | sing | 1.77Å | 1.65Å | |
| O12 | S10 | doub | 1.42Å | 1.46Å | |
| S10 | O13 | doub | 1.42Å | 1.45Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å | |
| N09 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C03 | C02 | 120.4° | 120.1° |
| C15 | C03 | C04 | 121.1° | 120.0° |
| C03 | C15 | H153 | 109.5° | 109.5° |
| C03 | C15 | H152 | 109.4° | 109.5° |
| C03 | C15 | H151 | 109.4° | 109.5° |
| C02 | C03 | C04 | 118.3° | 119.8° |
| C03 | C02 | C01 | 118.0° | 120.9° |
| C03 | C02 | H021 | 121.0° | 119.5° |
| C03 | C04 | N07 | 112.8° | 121.3° |
| C03 | C04 | C05 | 126.4° | 118.2° |
| O11 | C08 | N07 | 112.9° | 116.8° |
| O11 | C08 | N09 | 123.6° | 116.8° |
| C04 | N07 | C08 | 117.9° | 130.5° |
| N07 | C04 | C05 | 120.9° | 120.5° |
| C04 | N07 | H071 | 121.0° | 114.7° |
| N07 | C08 | N09 | 123.2° | 126.4° |
| C08 | N07 | H071 | 121.1° | 114.8° |
| C02 | C01 | C14 | 115.7° | 120.1° |
| C02 | C01 | C06 | 123.3° | 119.7° |
| C01 | C02 | H021 | 121.0° | 119.6° |
| C04 | C05 | C06 | 114.3° | 122.1° |
| C04 | C05 | S10 | 124.1° | 115.1° |
| C08 | N09 | S10 | 120.7° | 114.8° |
| C08 | N09 | H1 | 119.6° | 122.6° |
| C14 | C01 | C06 | 121.0° | 120.1° |
| C01 | C14 | H141 | 109.5° | 109.5° |
| C01 | C14 | H143 | 109.5° | 109.5° |
| C01 | C14 | H142 | 109.4° | 109.4° |
| C01 | C06 | C05 | 119.7° | 119.1° |
| C01 | C06 | H061 | 120.2° | 120.4° |
| N09 | S10 | C05 | 110.3° | 112.7° |
| N09 | S10 | O12 | 110.7° | 105.5° |
| N09 | S10 | O13 | 102.5° | 105.6° |
| S10 | N09 | H1 | 119.6° | 122.6° |
| C06 | C05 | S10 | 121.5° | 122.8° |
| C05 | C06 | H061 | 120.2° | 120.4° |
| C05 | S10 | O12 | 110.8° | 105.5° |
| C05 | S10 | O13 | 108.2° | 105.5° |
| O12 | S10 | O13 | 114.1° | 122.2° |
| H141 | C14 | H143 | 109.5° | 109.5° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H143 | C14 | H142 | 109.5° | 109.5° |
| H153 | C15 | H152 | 109.5° | 109.5° |
| H153 | C15 | H151 | 109.4° | 109.5° |
| H152 | C15 | H151 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C03 | C02 | C04 | 175.4° | 180.0° |
| C15 | C03 | C04 | N07 | 2.6° | 0.0° |
| C15 | C03 | C02 | C01 | 178.1° | 180.0° |
| C15 | C03 | C04 | C05 | 179.6° | 180.0° |
| C03 | C15 | H153 | H152 | 120.0° | 120.0° |
| C03 | C15 | H153 | H151 | 120.0° | 120.0° |
| C03 | C15 | H152 | H151 | 120.0° | 120.0° |
| C15 | C03 | C02 | H021 | 1.9° | 0.0° |
| C02 | C03 | C04 | N07 | 177.9° | 180.0° |
| C03 | C02 | C01 | H021 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 4.3° | 0.0° |
| C03 | C02 | C01 | C14 | 176.4° | 180.0° |
| C03 | C02 | C01 | C06 | 1.9° | 0.3° |
| C02 | C03 | C15 | H153 | 92.3° | 90.0° |
| C02 | C03 | C15 | H152 | 147.6° | 150.0° |
| C02 | C03 | C15 | H151 | 27.7° | 30.0° |
| C03 | C04 | N07 | C05 | 177.9° | 180.0° |
| C03 | C04 | N07 | C08 | 177.4° | 180.0° |
| C04 | C03 | C02 | C01 | 2.8° | 0.0° |
| C03 | C04 | C05 | C06 | 4.3° | 0.2° |
| C03 | C04 | C05 | S10 | 172.9° | 180.0° |
| C04 | C03 | C15 | H153 | 92.4° | 90.0° |
| C04 | C03 | C15 | H152 | 27.6° | 30.0° |
| C04 | C03 | C15 | H151 | 147.6° | 150.0° |
| C04 | C03 | C02 | H021 | 177.3° | 180.0° |
| C03 | C04 | N07 | H071 | 2.6° | 0.0° |
| O11 | C08 | N07 | C04 | 173.2° | 180.0° |
| O11 | C08 | N07 | N09 | 173.9° | 180.0° |
| O11 | C08 | N09 | S10 | 174.3° | 180.0° |
| O11 | C08 | N07 | H071 | 6.8° | 0.0° |
| O11 | C08 | N09 | H1 | 5.7° | 0.1° |
| C04 | N07 | C08 | H071 | 180.0° | 180.0° |
| C04 | N07 | C08 | N09 | 0.7° | 0.0° |
| N07 | C04 | C05 | C06 | 178.0° | 179.8° |
| N07 | C04 | C05 | S10 | 4.7° | 0.0° |
| C08 | N07 | C04 | C05 | 4.7° | 0.0° |
| N07 | C08 | N09 | S10 | 12.5° | 0.0° |
| N07 | C08 | N09 | H1 | 167.5° | 179.9° |
| C02 | C01 | C14 | C06 | 178.4° | 179.7° |
| C02 | C01 | C06 | C05 | 2.2° | 0.6° |
| C02 | C01 | C14 | H141 | 90.7° | 89.7° |
| C02 | C01 | C14 | H143 | 149.3° | 30.3° |
| C02 | C01 | C14 | H142 | 29.3° | 150.3° |
| C02 | C01 | C06 | H061 | 177.8° | 179.7° |
| C04 | C05 | C06 | C01 | 3.1° | 0.5° |
| C04 | C05 | S10 | N09 | 16.0° | 0.0° |
| C04 | C05 | C06 | S10 | 177.4° | 179.7° |
| C04 | C05 | S10 | O12 | 138.9° | 114.7° |
| C04 | C05 | S10 | O13 | 95.3° | 114.7° |
| C04 | C05 | C06 | H061 | 176.9° | 179.7° |
| C05 | C04 | N07 | H071 | 175.3° | 180.0° |
| C08 | N09 | S10 | H1 | 180.0° | 179.9° |
| C08 | N09 | S10 | C05 | 19.3° | 0.0° |
| C08 | N09 | S10 | O12 | 142.3° | 114.6° |
| C08 | N09 | S10 | O13 | 95.7° | 114.7° |
| N09 | C08 | N07 | H071 | 179.3° | 180.0° |
| C14 | C01 | C06 | C05 | 176.0° | 179.7° |
| C01 | C14 | H141 | H143 | 120.0° | 120.0° |
| C01 | C14 | H141 | H142 | 120.0° | 120.0° |
| C01 | C14 | H143 | H142 | 120.0° | 120.0° |
| C14 | C01 | C02 | H021 | 3.6° | 0.0° |
| C14 | C01 | C06 | H061 | 3.9° | 0.0° |
| C01 | C06 | C05 | H061 | 180.0° | 179.7° |
| C01 | C06 | C05 | S10 | 174.3° | 179.7° |
| C06 | C01 | C14 | H141 | 90.9° | 90.0° |
| C06 | C01 | C14 | H143 | 29.1° | 150.0° |
| C06 | C01 | C14 | H142 | 149.1° | 30.0° |
| C06 | C01 | C02 | H021 | 178.1° | 179.7° |
| N09 | S10 | C05 | C06 | 166.9° | 179.8° |
| N09 | S10 | C05 | O12 | 122.9° | 114.7° |
| N09 | S10 | C05 | O13 | 111.3° | 114.7° |
| N09 | S10 | O12 | O13 | 114.9° | 120.3° |
| C06 | C05 | S10 | O12 | 44.0° | 65.6° |
| C06 | C05 | S10 | O13 | 81.8° | 65.0° |
| C05 | S10 | O12 | O13 | 122.4° | 120.2° |
| S10 | C05 | C06 | H061 | 5.7° | 0.0° |
| C05 | S10 | N09 | H1 | 160.7° | 179.9° |
| O12 | S10 | N09 | H1 | 37.7° | 65.3° |
| O13 | S10 | N09 | H1 | 84.3° | 65.4° |
| H141 | C14 | H143 | H142 | 120.0° | 120.0° |
| H153 | C15 | H152 | H151 | 120.0° | 120.0° |
