GQB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C06 | doub | 1.36Å | 1.40Å | Aromatic |
| C07 | C08 | sing | 1.39Å | 1.41Å | Aromatic |
| C06 | C05 | sing | 1.40Å | 1.43Å | Aromatic |
| C08 | C09 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | C04 | sing | 1.42Å | 1.48Å | Aromatic |
| C05 | C10 | doub | 1.41Å | 1.40Å | Aromatic |
| C04 | C03 | doub | 1.36Å | 1.42Å | Aromatic |
| C09 | C10 | sing | 1.39Å | 1.45Å | Aromatic |
| C10 | N11 | sing | 1.37Å | 1.38Å | Aromatic |
| C03 | N11 | sing | 1.38Å | 1.44Å | Aromatic |
| C03 | C02 | sing | 1.47Å | 1.54Å | |
| O01 | C02 | doub | 1.22Å | 1.25Å | |
| C02 | N12 | sing | 1.35Å | 1.44Å | |
| N12 | C13 | sing | 1.47Å | 1.51Å | |
| C13 | C14 | sing | 1.51Å | 1.61Å | |
| C14 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C14 | C23 | sing | 1.39Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.37Å | 1.41Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.43Å | Aromatic |
| C16 | S17 | sing | 1.77Å | 1.77Å | |
| C16 | C21 | doub | 1.40Å | 1.40Å | Aromatic |
| S17 | C18 | doub | 1.56Å | 1.86Å | |
| C22 | C21 | sing | 1.40Å | 1.43Å | Aromatic |
| C21 | N20 | sing | 1.38Å | 1.46Å | |
| C18 | N20 | sing | 1.33Å | 1.32Å | |
| C18 | N19 | sing | 1.35Å | 1.38Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| N19 | H191 | sing | 0.97Å | 1.00Å | |
| N19 | H192 | sing | 0.97Å | 1.00Å | |
| N20 | H201 | sing | 0.97Å | 1.00Å | |
| S17 | H1 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | C07 | C08 | 121.2° | 120.6° |
| C07 | C06 | C05 | 118.1° | 119.9° |
| C07 | C06 | H061 | 121.0° | 120.1° |
| C06 | C07 | H071 | 119.4° | 119.7° |
| C07 | C08 | C09 | 121.5° | 120.7° |
| C08 | C07 | H071 | 119.4° | 119.7° |
| C07 | C08 | H081 | 119.2° | 119.7° |
| C06 | C05 | C04 | 131.5° | 133.4° |
| C06 | C05 | C10 | 120.7° | 119.6° |
| C05 | C06 | H061 | 121.0° | 120.1° |
| C08 | C09 | C10 | 118.4° | 119.7° |
| C09 | C08 | H081 | 119.3° | 119.6° |
| C08 | C09 | H091 | 120.8° | 120.1° |
| C04 | C05 | C10 | 107.8° | 107.0° |
| C05 | C04 | C03 | 107.7° | 107.7° |
| C05 | C04 | H041 | 126.2° | 126.2° |
| C05 | C10 | C09 | 120.0° | 119.5° |
| C05 | C10 | N11 | 107.5° | 107.4° |
| C04 | C03 | N11 | 105.3° | 109.2° |
| C04 | C03 | C02 | 128.1° | 125.4° |
| C03 | C04 | H041 | 126.2° | 126.1° |
| C09 | C10 | N11 | 132.4° | 133.1° |
| C10 | C09 | H091 | 120.8° | 120.1° |
| C10 | N11 | C03 | 111.7° | 108.7° |
| C10 | N11 | H111 | 124.1° | 125.6° |
| N11 | C03 | C02 | 126.5° | 125.4° |
| C03 | N11 | H111 | 124.1° | 125.6° |
| C03 | C02 | O01 | 118.6° | 120.0° |
| C03 | C02 | N12 | 125.4° | 120.0° |
| O01 | C02 | N12 | 116.0° | 120.0° |
| C02 | N12 | C13 | 128.8° | 120.0° |
| C02 | N12 | H121 | 115.6° | 120.0° |
| N12 | C13 | C14 | 110.4° | 109.5° |
| N12 | C13 | H131 | 109.2° | 109.4° |
| N12 | C13 | H132 | 109.2° | 109.5° |
| C13 | N12 | H121 | 115.6° | 120.0° |
| C13 | C14 | C15 | 118.0° | 120.2° |
| C13 | C14 | C23 | 126.4° | 120.1° |
| C14 | C13 | H131 | 109.3° | 109.5° |
| C14 | C13 | H132 | 109.2° | 109.5° |
| C15 | C14 | C23 | 115.6° | 119.7° |
| C14 | C15 | C16 | 122.0° | 119.7° |
| C14 | C15 | H151 | 119.0° | 120.1° |
| C14 | C23 | C22 | 122.8° | 120.7° |
| C14 | C23 | H231 | 118.6° | 119.6° |
| C15 | C16 | S17 | 128.9° | 134.2° |
| C15 | C16 | C21 | 123.1° | 121.6° |
| C16 | C15 | H151 | 119.0° | 120.2° |
| C23 | C22 | C21 | 120.7° | 120.2° |
| C23 | C22 | H221 | 119.7° | 119.9° |
| C22 | C23 | H231 | 118.6° | 119.7° |
| S17 | C16 | C21 | 108.1° | 104.2° |
| C16 | S17 | C18 | 91.2° | 97.8° |
| C16 | S17 | H1 | 113.8° | 103.0° |
| C16 | C21 | C22 | 115.9° | 118.1° |
| C16 | C21 | N20 | 116.9° | 110.9° |
| S17 | C18 | N20 | 111.6° | 108.9° |
| S17 | C18 | N19 | 120.8° | 125.5° |
| C18 | S17 | H1 | 113.8° | 103.0° |
| C22 | C21 | N20 | 127.1° | 131.0° |
| C21 | C22 | H221 | 119.7° | 119.9° |
| C21 | N20 | C18 | 112.2° | 118.3° |
| C21 | N20 | H201 | 123.9° | 120.9° |
| N20 | C18 | N19 | 127.6° | 125.6° |
| C18 | N20 | H201 | 123.9° | 120.9° |
| C18 | N19 | H191 | 120.0° | 119.9° |
| C18 | N19 | H192 | 120.0° | 120.0° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H191 | N19 | H192 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C07 | C06 | C05 | H061 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.1° | 0.3° |
| C07 | C06 | C05 | C04 | 179.9° | 179.9° |
| C07 | C06 | C05 | C10 | 0.0° | 0.1° |
| C06 | C07 | C08 | H081 | 179.9° | 180.0° |
| C08 | C07 | C06 | C05 | 0.0° | 0.0° |
| C07 | C08 | C09 | H081 | 180.0° | 179.7° |
| C07 | C08 | C09 | C10 | 0.1° | 0.5° |
| C08 | C07 | C06 | H061 | 180.0° | 180.0° |
| C07 | C08 | C09 | H091 | 179.9° | 180.0° |
| C06 | C05 | C04 | C10 | 179.9° | 180.0° |
| C06 | C05 | C04 | C03 | 179.3° | 180.0° |
| C06 | C05 | C10 | C09 | 0.0° | 0.2° |
| C06 | C05 | C10 | N11 | 180.0° | 180.0° |
| C06 | C05 | C04 | H041 | 0.7° | 0.1° |
| C05 | C06 | C07 | H071 | 180.0° | 180.0° |
| C08 | C09 | C10 | C05 | 0.1° | 0.5° |
| C08 | C09 | C10 | H091 | 180.0° | 179.5° |
| C08 | C09 | C10 | N11 | 180.0° | 179.8° |
| C09 | C08 | C07 | H071 | 179.9° | 179.7° |
| C05 | C04 | C03 | H041 | 180.0° | 179.9° |
| C04 | C05 | C10 | C09 | 179.9° | 179.8° |
| C04 | C05 | C10 | N11 | 0.1° | 0.0° |
| C05 | C04 | C03 | N11 | 1.1° | 0.0° |
| C05 | C04 | C03 | C02 | 178.0° | 180.0° |
| C04 | C05 | C06 | H061 | 0.1° | 0.0° |
| C10 | C05 | C04 | C03 | 0.6° | 0.0° |
| C05 | C10 | C09 | N11 | 180.0° | 179.7° |
| C05 | C10 | N11 | C03 | 0.8° | 0.0° |
| C10 | C05 | C04 | H041 | 179.3° | 179.9° |
| C10 | C05 | C06 | H061 | 180.0° | 180.0° |
| C05 | C10 | C09 | H091 | 179.9° | 180.0° |
| C05 | C10 | N11 | H111 | 179.2° | 180.0° |
| C04 | C03 | N11 | C10 | 1.2° | 0.0° |
| C04 | C03 | N11 | C02 | 177.0° | 180.0° |
| C04 | C03 | C02 | O01 | 7.8° | 0.0° |
| C04 | C03 | C02 | N12 | 174.2° | 180.0° |
| C04 | C03 | N11 | H111 | 178.8° | 180.0° |
| C09 | C10 | N11 | C03 | 179.2° | 179.8° |
| C10 | C09 | C08 | H081 | 179.9° | 179.8° |
| C09 | C10 | N11 | H111 | 0.8° | 0.2° |
| C10 | N11 | C03 | H111 | 180.0° | 180.0° |
| C10 | N11 | C03 | C02 | 178.2° | 180.0° |
| N11 | C10 | C09 | H091 | 0.0° | 0.3° |
| N11 | C03 | C02 | O01 | 168.5° | 180.0° |
| N11 | C03 | C02 | N12 | 9.5° | 0.0° |
| N11 | C03 | C04 | H041 | 178.9° | 179.9° |
| C03 | C02 | O01 | N12 | 178.2° | 180.0° |
| C03 | C02 | N12 | C13 | 176.3° | 180.0° |
| C02 | C03 | C04 | H041 | 2.0° | 0.1° |
| C02 | C03 | N11 | H111 | 1.8° | 0.0° |
| C03 | C02 | N12 | H121 | 3.7° | 0.0° |
| O01 | C02 | N12 | C13 | 1.8° | 0.0° |
| O01 | C02 | N12 | H121 | 178.2° | 180.0° |
| C02 | N12 | C13 | H121 | 180.0° | 179.9° |
| C02 | N12 | C13 | C14 | 93.2° | 180.0° |
| C02 | N12 | C13 | H131 | 27.0° | 60.0° |
| C02 | N12 | C13 | H132 | 146.7° | 60.0° |
| N12 | C13 | C14 | H131 | 120.2° | 120.0° |
| N12 | C13 | C14 | H132 | 120.1° | 120.0° |
| N12 | C13 | C14 | C15 | 19.0° | 90.0° |
| N12 | C13 | C14 | C23 | 159.5° | 90.4° |
| N12 | C13 | H131 | H132 | 119.5° | 120.0° |
| C13 | C14 | C15 | C23 | 178.7° | 179.6° |
| C13 | C14 | C15 | C16 | 179.4° | 180.0° |
| C13 | C14 | C23 | C22 | 179.3° | 179.9° |
| C14 | C13 | H131 | H132 | 119.5° | 120.0° |
| C13 | C14 | C15 | H151 | 0.6° | 0.1° |
| C13 | C14 | C23 | H231 | 0.7° | 0.3° |
| C14 | C13 | N12 | H121 | 86.8° | 0.0° |
| C14 | C15 | C16 | H151 | 180.0° | 180.0° |
| C15 | C14 | C23 | C22 | 0.8° | 0.3° |
| C14 | C15 | C16 | S17 | 179.5° | 179.9° |
| C14 | C15 | C16 | C21 | 0.5° | 0.0° |
| C15 | C14 | C13 | H131 | 101.2° | 150.0° |
| C15 | C14 | C13 | H132 | 139.1° | 30.0° |
| C15 | C14 | C23 | H231 | 179.2° | 180.0° |
| C23 | C14 | C15 | C16 | 0.7° | 0.3° |
| C14 | C23 | C22 | H231 | 180.0° | 179.7° |
| C14 | C23 | C22 | C21 | 0.6° | 0.0° |
| C23 | C14 | C13 | H131 | 80.3° | 29.6° |
| C23 | C14 | C13 | H132 | 39.4° | 149.6° |
| C23 | C14 | C15 | H151 | 179.2° | 179.7° |
| C14 | C23 | C22 | H221 | 179.4° | 180.0° |
| C15 | C16 | S17 | C21 | 179.9° | 179.9° |
| C15 | C16 | S17 | C18 | 180.0° | 179.9° |
| C15 | C16 | C21 | C22 | 0.2° | 0.3° |
| C15 | C16 | C21 | N20 | 180.0° | 180.0° |
| C15 | C16 | S17 | H1 | 63.2° | 74.6° |
| C23 | C22 | C21 | C16 | 0.2° | 0.3° |
| C23 | C22 | C21 | H221 | 180.0° | 180.0° |
| C23 | C22 | C21 | N20 | 180.0° | 180.0° |
| C16 | S17 | C18 | H1 | 116.8° | 105.3° |
| S17 | C16 | C21 | C22 | 179.8° | 179.7° |
| S17 | C16 | C21 | N20 | 0.1° | 0.0° |
| C16 | S17 | C18 | N20 | 0.0° | 0.0° |
| C16 | S17 | C18 | N19 | 179.9° | 179.9° |
| S17 | C16 | C15 | H151 | 0.5° | 0.1° |
| C21 | C16 | S17 | C18 | 0.1° | 0.0° |
| C16 | C21 | C22 | N20 | 179.8° | 179.6° |
| C16 | C21 | N20 | C18 | 0.0° | 0.0° |
| C21 | C16 | C15 | H151 | 179.5° | 180.0° |
| C16 | C21 | C22 | H221 | 179.8° | 179.7° |
| C16 | C21 | N20 | H201 | 180.0° | 180.0° |
| C21 | C16 | S17 | H1 | 116.8° | 105.4° |
| S17 | C18 | N20 | C21 | 0.0° | 0.0° |
| S17 | C18 | N20 | N19 | 179.9° | 179.9° |
| S17 | C18 | N19 | H191 | 0.0° | 179.9° |
| S17 | C18 | N19 | H192 | 180.0° | 0.1° |
| S17 | C18 | N20 | H201 | 179.9° | 180.0° |
| C22 | C21 | N20 | C18 | 179.8° | 179.7° |
| C21 | C22 | C23 | H231 | 179.5° | 179.7° |
| C22 | C21 | N20 | H201 | 0.2° | 0.3° |
| C21 | N20 | C18 | H201 | 180.0° | 180.0° |
| C21 | N20 | C18 | N19 | 179.9° | 179.9° |
| N20 | C21 | C22 | H221 | 0.1° | 0.0° |
| N20 | C18 | N19 | H191 | 179.8° | 0.0° |
| N20 | C18 | N19 | H192 | 0.1° | 180.0° |
| N20 | C18 | S17 | H1 | 116.9° | 105.4° |
| C18 | N19 | H191 | H192 | 180.0° | 180.0° |
| N19 | C18 | N20 | H201 | 0.1° | 0.1° |
| N19 | C18 | S17 | H1 | 63.3° | 74.7° |
| H061 | C06 | C07 | H071 | 0.0° | 0.0° |
| H071 | C07 | C08 | H081 | 0.1° | 0.0° |
| H081 | C08 | C09 | H091 | 0.1° | 0.3° |
| H131 | C13 | N12 | H121 | 153.0° | 120.0° |
| H132 | C13 | N12 | H121 | 33.3° | 120.0° |
| H221 | C22 | C23 | H231 | 0.6° | 0.3° |
