982
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.47Å | Aromatic |
| C1 | C6 | doub | 1.42Å | 1.46Å | Aromatic |
| C1 | HC1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | doub | 1.39Å | 1.47Å | Aromatic |
| C2 | HC2 | sing | 1.08Å | 1.08Å | |
| C3 | N1 | sing | 1.32Å | 1.42Å | Aromatic |
| C3 | HC3 | sing | 1.08Å | 1.08Å | |
| N1 | C5 | doub | 1.32Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.46Å | Aromatic |
| C5 | S10 | sing | 1.78Å | 1.71Å | Aromatic |
| C6 | C12 | sing | 1.45Å | 1.48Å | Aromatic |
| S10 | C11 | sing | 1.78Å | 1.71Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C13 | sing | 1.42Å | 1.38Å | |
| C12 | O15 | sing | 1.36Å | 1.45Å | |
| C13 | O14 | doub | 1.22Å | 1.23Å | |
| C13 | O21 | sing | 1.35Å | 1.24Å | |
| O15 | C16 | sing | 1.43Å | 1.42Å | |
| C16 | C17 | sing | 1.51Å | 1.50Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | O20 | doub | 1.21Å | 1.25Å | |
| C17 | O22 | sing | 1.34Å | 1.24Å | |
| O21 | H21 | sing | 0.97Å | 0.95Å | |
| O22 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 123.7° | 118.9° |
| C2 | C1 | HC1 | 118.2° | 120.6° |
| C1 | C2 | C3 | 117.2° | 120.4° |
| C1 | C2 | HC2 | 121.4° | 119.7° |
| C6 | C1 | HC1 | 118.1° | 120.5° |
| C1 | C6 | C5 | 115.0° | 116.2° |
| C1 | C6 | C12 | 134.5° | 128.7° |
| C3 | C2 | HC2 | 121.4° | 119.8° |
| C2 | C3 | N1 | 119.7° | 120.4° |
| C2 | C3 | HC3 | 120.1° | 119.7° |
| N1 | C3 | HC3 | 120.1° | 119.8° |
| C3 | N1 | C5 | 121.8° | 121.4° |
| N1 | C5 | C6 | 122.5° | 122.5° |
| N1 | C5 | S10 | 125.6° | 133.6° |
| C6 | C5 | S10 | 111.8° | 103.9° |
| C5 | C6 | C12 | 110.3° | 115.1° |
| C5 | S10 | C11 | 93.3° | 99.2° |
| C6 | C12 | C11 | 110.9° | 118.5° |
| C6 | C12 | O15 | 130.2° | 120.8° |
| S10 | C11 | C12 | 113.6° | 103.4° |
| S10 | C11 | C13 | 119.7° | 128.3° |
| C12 | C11 | C13 | 126.7° | 128.4° |
| C11 | C12 | O15 | 117.8° | 120.7° |
| C11 | C13 | O14 | 116.9° | 119.9° |
| C11 | C13 | O21 | 122.3° | 120.0° |
| C12 | O15 | C16 | 119.8° | 106.8° |
| O14 | C13 | O21 | 120.8° | 120.1° |
| C13 | O21 | H21 | 109.4° | 106.8° |
| O15 | C16 | C17 | 95.3° | 109.5° |
| O15 | C16 | H161 | 114.6° | 109.5° |
| O15 | C16 | H162 | 117.3° | 109.5° |
| C17 | C16 | H161 | 114.5° | 109.5° |
| C17 | C16 | H162 | 117.3° | 109.5° |
| C16 | C17 | O20 | 118.8° | 120.0° |
| C16 | C17 | O22 | 119.2° | 120.0° |
| H161 | C16 | H162 | 99.1° | 109.5° |
| O20 | C17 | O22 | 122.0° | 120.0° |
| C17 | O22 | H22 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | HC1 | 179.9° | 179.8° |
| C1 | C2 | C3 | HC2 | 180.0° | 180.0° |
| C1 | C2 | C3 | N1 | 0.0° | 0.0° |
| C1 | C2 | C3 | HC3 | 179.9° | 179.9° |
| C2 | C1 | C6 | C5 | 0.8° | 0.5° |
| C2 | C1 | C6 | C12 | 174.8° | 179.7° |
| C6 | C1 | C2 | C3 | 0.9° | 0.3° |
| C6 | C1 | C2 | HC2 | 179.1° | 179.8° |
| C1 | C6 | C5 | N1 | 0.3° | 0.5° |
| C1 | C6 | C5 | C12 | 176.7° | 179.3° |
| C1 | C6 | C5 | S10 | 176.2° | 179.7° |
| C1 | C6 | C12 | C11 | 177.8° | 179.7° |
| C1 | C6 | C12 | O15 | 9.8° | 0.5° |
| HC1 | C1 | C2 | C3 | 179.2° | 180.0° |
| HC1 | C1 | C2 | HC2 | 0.9° | 0.0° |
| HC1 | C1 | C6 | C5 | 179.3° | 179.7° |
| HC1 | C1 | C6 | C12 | 5.1° | 0.5° |
| C2 | C3 | N1 | HC3 | 179.8° | 179.9° |
| C2 | C3 | N1 | C5 | 1.0° | 0.1° |
| HC2 | C2 | C3 | N1 | 180.0° | 180.0° |
| HC2 | C2 | C3 | HC3 | 0.1° | 0.1° |
| C3 | N1 | C5 | C6 | 1.2° | 0.2° |
| C3 | N1 | C5 | S10 | 174.7° | 180.0° |
| HC3 | C3 | N1 | C5 | 179.1° | 180.0° |
| N1 | C5 | C6 | S10 | 176.4° | 179.8° |
| N1 | C5 | C6 | C12 | 176.9° | 179.8° |
| N1 | C5 | S10 | C11 | 178.5° | 180.0° |
| C6 | C5 | S10 | C11 | 2.2° | 0.2° |
| C5 | C6 | C12 | C11 | 2.0° | 0.4° |
| C5 | C6 | C12 | O15 | 165.9° | 179.8° |
| S10 | C5 | C6 | C12 | 0.5° | 0.4° |
| C5 | S10 | C11 | C12 | 3.5° | 0.0° |
| C5 | S10 | C11 | C13 | 173.9° | 180.0° |
| C6 | C12 | C11 | S10 | 3.8° | 0.2° |
| C6 | C12 | C11 | O15 | 169.6° | 179.8° |
| C6 | C12 | C11 | C13 | 173.5° | 179.8° |
| C6 | C12 | O15 | C16 | 2.3° | 90.2° |
| S10 | C11 | C12 | C13 | 177.3° | 180.0° |
| S10 | C11 | C12 | O15 | 165.9° | 180.0° |
| S10 | C11 | C13 | O14 | 6.8° | 180.0° |
| S10 | C11 | C13 | O21 | 172.7° | 0.1° |
| C12 | C11 | C13 | O14 | 176.1° | 0.0° |
| C12 | C11 | C13 | O21 | 4.4° | 180.0° |
| C11 | C12 | O15 | C16 | 169.6° | 90.0° |
| C13 | C11 | C12 | O15 | 16.9° | 0.0° |
| C11 | C13 | O14 | O21 | 179.5° | 179.9° |
| C11 | C13 | O21 | H21 | 179.5° | 180.0° |
| C12 | O15 | C16 | C17 | 125.3° | 180.0° |
| C12 | O15 | C16 | H161 | 5.3° | 60.0° |
| C12 | O15 | C16 | H162 | 110.2° | 60.0° |
| O14 | C13 | O21 | H21 | 0.0° | 0.1° |
| O15 | C16 | C17 | H161 | 120.1° | 120.1° |
| O15 | C16 | C17 | H162 | 124.5° | 120.0° |
| O15 | C16 | H161 | H162 | 125.7° | 120.0° |
| O15 | C16 | C17 | O20 | 74.6° | 0.1° |
| O15 | C16 | C17 | O22 | 104.7° | 180.0° |
| C17 | C16 | H161 | H162 | 125.6° | 120.0° |
| C16 | C17 | O20 | O22 | 179.3° | 179.9° |
| C16 | C17 | O22 | H22 | 179.4° | 179.9° |
| H161 | C16 | C17 | O20 | 165.3° | 120.0° |
| H161 | C16 | C17 | O22 | 15.3° | 60.0° |
| H162 | C16 | C17 | O20 | 49.9° | 120.1° |
| H162 | C16 | C17 | O22 | 130.7° | 60.0° |
| O20 | C17 | O22 | H22 | 0.1° | 0.0° |
