92V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | O12 | sing | 1.43Å | 1.38Å | |
| C21 | C22 | sing | 1.53Å | 1.49Å | |
| C21 | N20 | sing | 1.47Å | 1.43Å | |
| C22 | C23 | sing | 1.53Å | 1.49Å | |
| C01 | C02 | doub | 1.38Å | 1.38Å | Aromatic |
| C01 | C05 | sing | 1.41Å | 1.39Å | Aromatic |
| C01 | C18 | sing | 1.47Å | 1.49Å | |
| C02 | C14 | sing | 1.51Å | 1.50Å | |
| C02 | N03 | sing | 1.35Å | 1.33Å | Aromatic |
| C05 | N04 | doub | 1.31Å | 1.36Å | Aromatic |
| C06 | C07 | sing | 1.39Å | 1.39Å | Aromatic |
| C06 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C06 | N03 | sing | 1.40Å | 1.43Å | |
| C07 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.39Å | 1.39Å | Aromatic |
| C09 | O12 | sing | 1.36Å | 1.38Å | |
| C14 | F15 | sing | 1.40Å | 1.33Å | |
| C14 | F16 | sing | 1.40Å | 1.33Å | |
| C14 | F17 | sing | 1.40Å | 1.34Å | |
| C18 | N20 | sing | 1.35Å | 1.42Å | |
| C18 | O19 | doub | 1.22Å | 1.23Å | |
| C23 | S24 | sing | 1.81Å | 1.76Å | |
| N03 | N04 | sing | 1.40Å | 1.36Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H133 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| N20 | H201 | sing | 0.97Å | 1.00Å | |
| S24 | H1 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C10 | C11 | 120.1° | 120.0° |
| C10 | C09 | C08 | 119.7° | 120.1° |
| C10 | C09 | O12 | 121.4° | 120.0° |
| C09 | C10 | H101 | 120.0° | 120.0° |
| C10 | C11 | C06 | 120.2° | 120.0° |
| C11 | C10 | H101 | 120.0° | 120.0° |
| C10 | C11 | H111 | 119.9° | 120.0° |
| C13 | O12 | C09 | 122.5° | 117.0° |
| O12 | C13 | H132 | 109.5° | 109.5° |
| O12 | C13 | H131 | 109.4° | 109.4° |
| O12 | C13 | H133 | 109.4° | 109.5° |
| C22 | C21 | N20 | 114.9° | 109.5° |
| C21 | C22 | C23 | 117.5° | 109.5° |
| C22 | C21 | H212 | 108.1° | 109.5° |
| C22 | C21 | H211 | 108.1° | 109.4° |
| C21 | C22 | H221 | 107.4° | 109.4° |
| C21 | C22 | H222 | 107.4° | 109.5° |
| C21 | N20 | C18 | 120.2° | 120.0° |
| N20 | C21 | H212 | 108.1° | 109.5° |
| N20 | C21 | H211 | 108.1° | 109.5° |
| C21 | N20 | H201 | 119.9° | 120.0° |
| C22 | C23 | S24 | 115.0° | 109.5° |
| C23 | C22 | H221 | 107.4° | 109.4° |
| C23 | C22 | H222 | 107.4° | 109.5° |
| C22 | C23 | H232 | 108.0° | 109.4° |
| C22 | C23 | H231 | 108.1° | 109.5° |
| C02 | C01 | C05 | 107.5° | 107.2° |
| C02 | C01 | C18 | 124.7° | 126.4° |
| C01 | C02 | C14 | 125.7° | 126.4° |
| C01 | C02 | N03 | 107.4° | 107.3° |
| C05 | C01 | C18 | 127.8° | 126.4° |
| C01 | C05 | N04 | 107.2° | 108.0° |
| C01 | C05 | H051 | 126.4° | 126.0° |
| C01 | C18 | N20 | 121.0° | 120.0° |
| C01 | C18 | O19 | 118.9° | 120.0° |
| C14 | C02 | N03 | 126.9° | 126.3° |
| C02 | C14 | F15 | 109.3° | 109.4° |
| C02 | C14 | F16 | 110.0° | 109.4° |
| C02 | C14 | F17 | 110.5° | 109.5° |
| C02 | N03 | C06 | 124.7° | 125.8° |
| C02 | N03 | N04 | 110.2° | 108.5° |
| C05 | N04 | N03 | 107.7° | 108.9° |
| N04 | C05 | H051 | 126.4° | 126.1° |
| C07 | C06 | C11 | 120.0° | 120.0° |
| C07 | C06 | N03 | 118.9° | 120.0° |
| C06 | C07 | C08 | 120.0° | 120.0° |
| C06 | C07 | H071 | 120.0° | 120.0° |
| C11 | C06 | N03 | 121.2° | 120.0° |
| C06 | C11 | H111 | 119.9° | 120.0° |
| C06 | N03 | N04 | 125.2° | 125.7° |
| C07 | C08 | C09 | 120.0° | 120.0° |
| C08 | C07 | H071 | 120.0° | 120.0° |
| C07 | C08 | H081 | 120.0° | 120.0° |
| C08 | C09 | O12 | 118.9° | 119.9° |
| C09 | C08 | H081 | 120.0° | 120.1° |
| F15 | C14 | F16 | 107.3° | 109.5° |
| F15 | C14 | F17 | 110.9° | 109.5° |
| F16 | C14 | F17 | 108.8° | 109.5° |
| N20 | C18 | O19 | 120.0° | 120.0° |
| C18 | N20 | H201 | 119.9° | 120.0° |
| S24 | C23 | H232 | 108.0° | 109.5° |
| S24 | C23 | H231 | 108.1° | 109.5° |
| C23 | S24 | H1 | 102.0° | 103.0° |
| H132 | C13 | H131 | 109.5° | 109.5° |
| H132 | C13 | H133 | 109.4° | 109.5° |
| H131 | C13 | H133 | 109.5° | 109.5° |
| H212 | C21 | H211 | 109.5° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.5° |
| H232 | C23 | H231 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C10 | C11 | H101 | 180.0° | 179.6° |
| C10 | C09 | O12 | C13 | 1.1° | 180.0° |
| C09 | C10 | C11 | C06 | 0.5° | 0.1° |
| C10 | C09 | C08 | C07 | 0.3° | 0.0° |
| C10 | C09 | C08 | O12 | 179.7° | 179.9° |
| C10 | C09 | C08 | H081 | 179.7° | 180.0° |
| C09 | C10 | C11 | H111 | 179.6° | 180.0° |
| C10 | C11 | C06 | C07 | 0.7° | 0.0° |
| C10 | C11 | C06 | H111 | 180.0° | 179.9° |
| C10 | C11 | C06 | N03 | 179.4° | 179.9° |
| C11 | C10 | C09 | C08 | 0.1° | 0.1° |
| C11 | C10 | C09 | O12 | 179.8° | 180.0° |
| C13 | O12 | C09 | C08 | 179.1° | 0.1° |
| O12 | C13 | H132 | H131 | 120.0° | 120.0° |
| O12 | C13 | H132 | H133 | 120.0° | 120.0° |
| O12 | C13 | H131 | H133 | 120.0° | 120.0° |
| C22 | C21 | N20 | H212 | 120.8° | 120.0° |
| C22 | C21 | N20 | H211 | 120.8° | 119.9° |
| C21 | C22 | C23 | H221 | 121.1° | 119.9° |
| C21 | C22 | C23 | H222 | 121.1° | 120.0° |
| C22 | C21 | N20 | C18 | 66.1° | 180.0° |
| C21 | C22 | C23 | S24 | 65.7° | 180.0° |
| C22 | C21 | H212 | H211 | 117.5° | 120.0° |
| C21 | C22 | H221 | H222 | 116.4° | 120.0° |
| C21 | C22 | C23 | H232 | 173.5° | 60.0° |
| C21 | C22 | C23 | H231 | 55.1° | 59.9° |
| C22 | C21 | N20 | H201 | 113.9° | 0.0° |
| N20 | C21 | C22 | C23 | 175.1° | 180.0° |
| C21 | N20 | C18 | C01 | 178.2° | 180.0° |
| C21 | N20 | C18 | H201 | 180.0° | 180.0° |
| C21 | N20 | C18 | O19 | 0.2° | 0.0° |
| N20 | C21 | H212 | H211 | 117.5° | 120.0° |
| N20 | C21 | C22 | H221 | 63.7° | 60.0° |
| N20 | C21 | C22 | H222 | 54.0° | 60.0° |
| C22 | C23 | S24 | H232 | 120.8° | 119.9° |
| C22 | C23 | S24 | H231 | 120.8° | 120.1° |
| C23 | C22 | C21 | H212 | 64.1° | 59.9° |
| C23 | C22 | C21 | H211 | 54.3° | 60.0° |
| C23 | C22 | H221 | H222 | 116.3° | 120.0° |
| C22 | C23 | H232 | H231 | 117.5° | 120.0° |
| C22 | C23 | S24 | H1 | 180.0° | 179.9° |
| C02 | C01 | C05 | C18 | 179.2° | 179.7° |
| C01 | C02 | C14 | N03 | 179.0° | 180.0° |
| C02 | C01 | C05 | N04 | 0.2° | 0.0° |
| C01 | C02 | N03 | C06 | 179.9° | 180.0° |
| C01 | C02 | C14 | F15 | 142.0° | 90.0° |
| C01 | C02 | C14 | F16 | 24.5° | 30.0° |
| C01 | C02 | C14 | F17 | 95.7° | 150.0° |
| C02 | C01 | C18 | N20 | 123.3° | 180.0° |
| C02 | C01 | C18 | O19 | 55.1° | 0.0° |
| C01 | C02 | N03 | N04 | 0.2° | 0.0° |
| C02 | C01 | C05 | H051 | 179.9° | 180.0° |
| C05 | C01 | C02 | C14 | 179.4° | 180.0° |
| C05 | C01 | C02 | N03 | 0.3° | 0.0° |
| C01 | C05 | N04 | H051 | 180.0° | 180.0° |
| C05 | C01 | C18 | N20 | 57.7° | 0.3° |
| C05 | C01 | C18 | O19 | 123.9° | 179.7° |
| C01 | C05 | N04 | N03 | 0.0° | 0.0° |
| C18 | C01 | C02 | C14 | 1.4° | 0.3° |
| C18 | C01 | C02 | N03 | 179.4° | 179.7° |
| C18 | C01 | C05 | N04 | 179.3° | 179.7° |
| C01 | C18 | N20 | O19 | 178.4° | 180.0° |
| C18 | C01 | C05 | H051 | 0.7° | 0.2° |
| C01 | C18 | N20 | H201 | 1.9° | 0.0° |
| C14 | C02 | N03 | C06 | 1.0° | 0.0° |
| C02 | C14 | F15 | F16 | 119.2° | 120.0° |
| C02 | C14 | F15 | F17 | 122.1° | 120.0° |
| C02 | C14 | F16 | F17 | 121.2° | 120.0° |
| C14 | C02 | N03 | N04 | 179.4° | 180.0° |
| C02 | N03 | N04 | C05 | 0.1° | 0.0° |
| C02 | N03 | C06 | C07 | 63.7° | 145.0° |
| C02 | N03 | C06 | C11 | 115.0° | 35.0° |
| C02 | N03 | C06 | N04 | 179.6° | 179.9° |
| N03 | C02 | C14 | F15 | 37.0° | 90.0° |
| N03 | C02 | C14 | F16 | 154.5° | 150.0° |
| N03 | C02 | C14 | F17 | 85.4° | 30.0° |
| C05 | N04 | N03 | C06 | 179.8° | 179.9° |
| C07 | C06 | C11 | N03 | 178.7° | 180.0° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 0.0° | 0.0° |
| C07 | C06 | N03 | N04 | 115.9° | 34.9° |
| C06 | C07 | C08 | H081 | 180.0° | 180.0° |
| C07 | C06 | C11 | H111 | 179.3° | 180.0° |
| C11 | C06 | C07 | C08 | 0.5° | 0.0° |
| C11 | C06 | N03 | N04 | 65.4° | 145.1° |
| C06 | C11 | C10 | H101 | 179.5° | 179.7° |
| C11 | C06 | C07 | H071 | 179.5° | 180.0° |
| N03 | C06 | C07 | C08 | 179.2° | 180.0° |
| N03 | C06 | C07 | H071 | 0.8° | 0.0° |
| N03 | C06 | C11 | H111 | 0.6° | 0.0° |
| C07 | C08 | C09 | H081 | 180.0° | 180.0° |
| C07 | C08 | C09 | O12 | 180.0° | 180.0° |
| C08 | C09 | C10 | H101 | 180.0° | 179.7° |
| C09 | C08 | C07 | H071 | 180.0° | 180.0° |
| O12 | C09 | C10 | H101 | 0.2° | 0.4° |
| C09 | O12 | C13 | H132 | 180.0° | 60.0° |
| C09 | O12 | C13 | H131 | 60.0° | 60.0° |
| C09 | O12 | C13 | H133 | 60.0° | 180.0° |
| O12 | C09 | C08 | H081 | 0.0° | 0.1° |
| F15 | C14 | F16 | F17 | 120.0° | 120.0° |
| C18 | N20 | C21 | H212 | 173.1° | 60.0° |
| C18 | N20 | C21 | H211 | 54.7° | 60.0° |
| O19 | C18 | N20 | H201 | 179.8° | 180.0° |
| S24 | C23 | C22 | H221 | 55.4° | 60.0° |
| S24 | C23 | C22 | H222 | 173.2° | 60.0° |
| S24 | C23 | H232 | H231 | 117.5° | 120.0° |
| N03 | N04 | C05 | H051 | 180.0° | 180.0° |
| H101 | C10 | C11 | H111 | 0.5° | 0.4° |
| H132 | C13 | H131 | H133 | 120.0° | 120.0° |
| H212 | C21 | C22 | H221 | 57.1° | 60.0° |
| H212 | C21 | C22 | H222 | 174.8° | 180.0° |
| H212 | C21 | N20 | H201 | 6.9° | 120.0° |
| H211 | C21 | C22 | H221 | 175.5° | NaN° |
| H211 | C21 | C22 | H222 | 66.8° | 60.0° |
| H211 | C21 | N20 | H201 | 125.3° | 120.0° |
| H221 | C22 | C23 | H232 | 65.3° | 180.0° |
| H221 | C22 | C23 | H231 | 176.3° | 60.0° |
| H222 | C22 | C23 | H232 | 52.4° | 60.0° |
| H222 | C22 | C23 | H231 | 66.0° | 180.0° |
| H071 | C07 | C08 | H081 | 0.0° | 0.0° |
| H232 | C23 | S24 | H1 | 59.2° | 60.0° |
| H231 | C23 | S24 | H1 | 59.2° | 60.0° |
