J38
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.53Å | 1.49Å | |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| C01 | H01A | sing | 1.09Å | 1.10Å | |
| C01 | H01B | sing | 1.09Å | 1.10Å | |
| C15 | C02 | sing | 1.50Å | 1.50Å | |
| C02 | S03 | sing | 1.82Å | 1.68Å | |
| C02 | H02 | sing | 1.09Å | 1.10Å | |
| C04 | S03 | sing | 1.77Å | 1.70Å | |
| C13 | C04 | doub | 1.40Å | 1.53Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.38Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.44Å | Aromatic |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C07 | C06 | sing | 1.40Å | 1.48Å | Aromatic |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| C12 | C07 | doub | 1.40Å | 1.44Å | Aromatic |
| C08 | C07 | sing | 1.47Å | 1.50Å | |
| O09 | C08 | doub | 1.22Å | 1.22Å | |
| C08 | N10 | sing | 1.35Å | 1.43Å | |
| O11 | N10 | sing | 1.42Å | 1.30Å | |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| N14 | C13 | sing | 1.39Å | 1.52Å | |
| N14 | C15 | sing | 1.33Å | 1.50Å | |
| N14 | HN14 | sing | 0.97Å | 1.00Å | |
| O16 | C15 | doub | 1.21Å | 1.22Å | |
| N10 | H10 | sing | 0.97Å | 1.00Å | |
| O11 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | H01 | 109.5° | 109.5° |
| C02 | C01 | H01A | 109.4° | 109.5° |
| C02 | C01 | H01B | 109.5° | 109.5° |
| C01 | C02 | C15 | 109.3° | 109.6° |
| C01 | C02 | S03 | 109.8° | 109.5° |
| C01 | C02 | H02 | 108.5° | 109.5° |
| H01 | C01 | H01A | 109.5° | 109.4° |
| H01 | C01 | H01B | 109.5° | 109.4° |
| H01A | C01 | H01B | 109.5° | 109.5° |
| C15 | C02 | S03 | 114.4° | 109.0° |
| C15 | C02 | H02 | 108.4° | 109.7° |
| C02 | C15 | N14 | 121.9° | 123.5° |
| C02 | C15 | O16 | 118.1° | 118.3° |
| S03 | C02 | H02 | 106.3° | 109.5° |
| C02 | S03 | C04 | 112.1° | 101.8° |
| S03 | C04 | C13 | 118.3° | 119.3° |
| S03 | C04 | C05 | 121.4° | 120.0° |
| C13 | C04 | C05 | 120.3° | 120.7° |
| C04 | C13 | C12 | 119.8° | 119.2° |
| C04 | C13 | N14 | 118.2° | 121.5° |
| C04 | C05 | C06 | 119.6° | 120.1° |
| C04 | C05 | H05 | 120.2° | 119.9° |
| C06 | C05 | H05 | 120.2° | 120.0° |
| C05 | C06 | C07 | 120.7° | 119.8° |
| C05 | C06 | H06 | 119.7° | 120.1° |
| C07 | C06 | H06 | 119.7° | 120.1° |
| C06 | C07 | C12 | 119.3° | 120.1° |
| C06 | C07 | C08 | 120.2° | 119.9° |
| C12 | C07 | C08 | 120.5° | 120.0° |
| C07 | C12 | C13 | 120.2° | 120.2° |
| C07 | C12 | H12 | 119.9° | 119.9° |
| C07 | C08 | O09 | 120.1° | 119.9° |
| C07 | C08 | N10 | 121.8° | 120.0° |
| O09 | C08 | N10 | 117.9° | 120.0° |
| C08 | N10 | O11 | 121.4° | 120.0° |
| C08 | N10 | H10 | 119.3° | 120.0° |
| O11 | N10 | H10 | 119.3° | 120.0° |
| N10 | O11 | H11 | 109.5° | 114.0° |
| C13 | C12 | H12 | 119.9° | 119.9° |
| C12 | C13 | N14 | 121.9° | 119.3° |
| C13 | N14 | C15 | 123.8° | 125.8° |
| C13 | N14 | HN14 | 118.1° | 117.1° |
| C15 | N14 | HN14 | 118.1° | 117.1° |
| N14 | C15 | O16 | 120.0° | 118.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | H01 | H01A | 120.0° | 120.0° |
| C02 | C01 | H01 | H01B | 120.0° | 120.0° |
| C02 | C01 | H01A | H01B | 120.0° | 120.0° |
| C01 | C02 | C15 | S03 | 123.6° | 119.9° |
| C01 | C02 | C15 | H02 | 118.0° | 120.2° |
| C01 | C02 | S03 | H02 | 117.2° | 120.1° |
| C01 | C02 | S03 | C04 | 85.0° | 164.7° |
| C01 | C02 | C15 | N14 | 98.2° | 154.9° |
| C01 | C02 | C15 | O16 | 82.2° | 25.0° |
| H01 | C01 | H01A | H01B | 120.0° | 119.9° |
| H01 | C01 | C02 | C15 | 180.0° | 179.5° |
| H01 | C01 | C02 | S03 | 53.8° | 60.0° |
| H01 | C01 | C02 | H02 | 62.0° | 60.1° |
| H01A | C01 | C02 | C15 | 60.0° | 60.5° |
| H01A | C01 | C02 | S03 | 173.8° | 180.0° |
| H01A | C01 | C02 | H02 | 58.0° | 59.9° |
| H01B | C01 | C02 | C15 | 60.0° | 59.6° |
| H01B | C01 | C02 | S03 | 66.2° | 60.0° |
| H01B | C01 | C02 | H02 | 177.9° | 179.9° |
| C15 | C02 | S03 | H02 | 119.5° | 120.0° |
| C15 | C02 | S03 | C04 | 38.3° | 44.8° |
| C02 | C15 | N14 | C13 | 1.6° | 0.9° |
| C02 | C15 | N14 | O16 | 179.6° | 179.9° |
| C02 | C15 | N14 | HN14 | 178.4° | 179.1° |
| C02 | S03 | C04 | C13 | 28.0° | 30.5° |
| C02 | S03 | C04 | C05 | 152.9° | 149.4° |
| S03 | C02 | C15 | N14 | 25.4° | 35.1° |
| S03 | C02 | C15 | O16 | 154.3° | 144.9° |
| H02 | C02 | S03 | C04 | 157.9° | 75.2° |
| H02 | C02 | C15 | N14 | 143.8° | 84.9° |
| H02 | C02 | C15 | O16 | 35.9° | 95.2° |
| S03 | C04 | C13 | C05 | 179.1° | 179.9° |
| S03 | C04 | C05 | C06 | 178.1° | 179.8° |
| S03 | C04 | C05 | H05 | 1.9° | 0.1° |
| S03 | C04 | C13 | C12 | 180.0° | 179.9° |
| S03 | C04 | C13 | N14 | 3.3° | 0.5° |
| C13 | C04 | C05 | C06 | 1.0° | 0.1° |
| C13 | C04 | C05 | H05 | 179.0° | 180.0° |
| C04 | C13 | C12 | C07 | 1.4° | 0.0° |
| C04 | C13 | C12 | N14 | 176.6° | 179.6° |
| C04 | C13 | C12 | H12 | 178.7° | 179.9° |
| C04 | C13 | N14 | C15 | 13.5° | 22.4° |
| C04 | C13 | N14 | HN14 | 166.5° | 157.6° |
| C04 | C05 | C06 | H05 | 180.0° | 179.9° |
| C04 | C05 | C06 | C07 | 2.3° | 0.1° |
| C04 | C05 | C06 | H06 | 177.7° | 180.0° |
| C05 | C04 | C13 | C12 | 0.9° | 0.1° |
| C05 | C04 | C13 | N14 | 177.6° | 179.5° |
| C05 | C06 | C07 | H06 | 180.0° | 180.0° |
| C05 | C06 | C07 | C12 | 1.9° | 0.0° |
| C05 | C06 | C07 | C08 | 179.0° | 180.0° |
| H05 | C05 | C06 | C07 | 177.7° | 180.0° |
| H05 | C05 | C06 | H06 | 2.3° | 0.1° |
| C06 | C07 | C12 | C08 | 177.1° | 180.0° |
| C06 | C07 | C08 | O09 | 165.1° | 180.0° |
| C06 | C07 | C08 | N10 | 18.5° | 0.0° |
| C06 | C07 | C12 | C13 | 0.0° | 0.0° |
| C06 | C07 | C12 | H12 | 180.0° | 180.0° |
| H06 | C06 | C07 | C12 | 178.2° | 179.9° |
| H06 | C06 | C07 | C08 | 1.1° | 0.0° |
| C12 | C07 | C08 | O09 | 17.8° | 0.0° |
| C12 | C07 | C08 | N10 | 158.6° | 180.0° |
| C07 | C12 | C13 | H12 | 180.0° | 179.9° |
| C07 | C12 | C13 | N14 | 178.0° | 179.6° |
| C07 | C08 | O09 | N10 | 176.5° | 180.0° |
| C07 | C08 | N10 | O11 | 178.4° | 180.0° |
| C08 | C07 | C12 | C13 | 177.1° | 180.0° |
| C08 | C07 | C12 | H12 | 2.9° | 0.0° |
| C07 | C08 | N10 | H10 | 1.6° | 0.0° |
| O09 | C08 | N10 | O11 | 1.9° | 0.0° |
| O09 | C08 | N10 | H10 | 178.1° | 180.0° |
| C08 | N10 | O11 | H10 | 180.0° | 180.0° |
| C08 | N10 | O11 | H11 | 0.9° | 180.0° |
| C12 | C13 | N14 | C15 | 163.1° | 158.0° |
| C12 | C13 | N14 | HN14 | 16.8° | 22.0° |
| H12 | C12 | C13 | N14 | 2.0° | 0.5° |
| C13 | N14 | C15 | HN14 | 180.0° | 179.9° |
| C13 | N14 | C15 | O16 | 178.8° | 179.1° |
| HN14 | N14 | C15 | O16 | 1.2° | 0.8° |
| H10 | N10 | O11 | H11 | 179.1° | 0.0° |
