815
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.36Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.43Å | Aromatic |
| C1 | H11 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.40Å | 1.43Å | Aromatic |
| C2 | H21 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.42Å | 1.46Å | Aromatic |
| C3 | C10 | sing | 1.41Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | C13 | sing | 1.41Å | 1.42Å | Aromatic |
| C5 | C6 | doub | 1.36Å | 1.53Å | Aromatic |
| C5 | H51 | sing | 1.08Å | 1.10Å | |
| C6 | C43 | sing | 1.51Å | 1.50Å | |
| C10 | C11 | doub | 1.36Å | 1.41Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.10Å | |
| C11 | N12 | sing | 1.33Å | 1.38Å | Aromatic |
| C11 | H111 | sing | 1.08Å | 1.10Å | |
| N12 | C13 | doub | 1.32Å | 1.38Å | Aromatic |
| C13 | N42 | sing | 1.38Å | 1.34Å | |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C21 | doub | 1.41Å | 1.44Å | Aromatic |
| C16 | S27 | sing | 1.77Å | 1.69Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.42Å | Aromatic |
| C17 | H171 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | sing | 1.39Å | 1.42Å | Aromatic |
| C18 | H181 | sing | 1.08Å | 1.10Å | |
| C19 | N20 | doub | 1.31Å | 1.36Å | Aromatic |
| C19 | H191 | sing | 1.08Å | 1.10Å | |
| N20 | C21 | sing | 1.35Å | 1.38Å | Aromatic |
| C21 | C25 | sing | 1.45Å | 1.46Å | Aromatic |
| C25 | C26 | doub | 1.34Å | 1.40Å | Aromatic |
| C25 | H251 | sing | 1.08Å | 1.10Å | |
| C26 | S27 | sing | 1.78Å | 1.72Å | Aromatic |
| C26 | S38 | sing | 1.76Å | 1.75Å | |
| N28 | C29 | sing | 1.34Å | 1.35Å | |
| N28 | C32 | sing | 1.47Å | 1.47Å | |
| N28 | C43 | sing | 1.46Å | 1.47Å | |
| C29 | C30 | sing | 1.51Å | 1.52Å | |
| C29 | O41 | doub | 1.21Å | 1.23Å | |
| C30 | C31 | sing | 1.55Å | 1.53Å | |
| C30 | N37 | sing | 1.46Å | 1.45Å | |
| C30 | H301 | sing | 1.09Å | 1.11Å | |
| C31 | C32 | sing | 1.54Å | 1.52Å | |
| C31 | H311 | sing | 1.09Å | 1.12Å | |
| C31 | H312 | sing | 1.09Å | 1.12Å | |
| C32 | H321 | sing | 1.09Å | 1.11Å | |
| C32 | H322 | sing | 1.09Å | 1.11Å | |
| N37 | S38 | sing | 1.66Å | 1.74Å | |
| N37 | H371 | sing | 0.97Å | 1.02Å | |
| S38 | O39 | doub | 1.42Å | 1.45Å | |
| S38 | O40 | doub | 1.42Å | 1.44Å | |
| N42 | H421 | sing | 0.97Å | 1.02Å | |
| N42 | H422 | sing | 0.97Å | 1.02Å | |
| C43 | H431 | sing | 1.09Å | 1.11Å | |
| C43 | H432 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.9° | 121.0° |
| C2 | C1 | H11 | 119.2° | 119.5° |
| C1 | C2 | C3 | 120.6° | 119.4° |
| C1 | C2 | H21 | 119.1° | 120.3° |
| C6 | C1 | H11 | 119.9° | 119.6° |
| C1 | C6 | C5 | 118.5° | 121.0° |
| C1 | C6 | C43 | 122.9° | 119.4° |
| C3 | C2 | H21 | 120.3° | 120.3° |
| C2 | C3 | C4 | 121.0° | 119.6° |
| C2 | C3 | C10 | 119.7° | 122.2° |
| C4 | C3 | C10 | 119.2° | 118.3° |
| C3 | C4 | C5 | 119.5° | 119.4° |
| C3 | C4 | C13 | 118.9° | 118.5° |
| C3 | C10 | C11 | 117.6° | 118.9° |
| C3 | C10 | H101 | 121.7° | 120.5° |
| C5 | C4 | C13 | 121.6° | 122.1° |
| C4 | C5 | C6 | 119.4° | 119.6° |
| C4 | C5 | H51 | 116.1° | 120.3° |
| C4 | C13 | N12 | 120.7° | 119.8° |
| C4 | C13 | N42 | 123.2° | 120.1° |
| C6 | C5 | H51 | 124.4° | 120.1° |
| C5 | C6 | C43 | 118.6° | 119.5° |
| C6 | C43 | N28 | 111.4° | 109.5° |
| C6 | C43 | H431 | 111.5° | 109.4° |
| C6 | C43 | H432 | 111.5° | 109.5° |
| C11 | C10 | H101 | 120.7° | 120.6° |
| C10 | C11 | N12 | 123.5° | 122.0° |
| C10 | C11 | H111 | 119.5° | 119.1° |
| N12 | C11 | H111 | 117.0° | 119.0° |
| C11 | N12 | C13 | 120.0° | 122.6° |
| N12 | C13 | N42 | 116.2° | 120.1° |
| C13 | N42 | H421 | 123.2° | 120.1° |
| C13 | N42 | H422 | 107.4° | 120.0° |
| C17 | C16 | C21 | 117.5° | 121.8° |
| C17 | C16 | S27 | 130.2° | 134.5° |
| C16 | C17 | C18 | 121.5° | 118.0° |
| C16 | C17 | H171 | 118.0° | 121.0° |
| C21 | C16 | S27 | 112.3° | 103.7° |
| C16 | C21 | N20 | 121.0° | 117.0° |
| C16 | C21 | C25 | 109.9° | 114.5° |
| C16 | S27 | C26 | 93.8° | 98.9° |
| C18 | C17 | H171 | 120.5° | 121.0° |
| C17 | C18 | C19 | 118.4° | 118.5° |
| C17 | C18 | H181 | 121.0° | 120.7° |
| C19 | C18 | H181 | 120.6° | 120.8° |
| C18 | C19 | N20 | 120.9° | 122.3° |
| C18 | C19 | H191 | 121.5° | 118.8° |
| N20 | C19 | H191 | 117.6° | 118.9° |
| C19 | N20 | C21 | 120.6° | 122.5° |
| N20 | C21 | C25 | 129.1° | 128.5° |
| C21 | C25 | C26 | 112.4° | 119.4° |
| C21 | C25 | H251 | 125.6° | 120.4° |
| C26 | C25 | H251 | 122.0° | 120.3° |
| C25 | C26 | S27 | 111.7° | 103.5° |
| C25 | C26 | S38 | 119.7° | 128.3° |
| S27 | C26 | S38 | 128.7° | 128.2° |
| C26 | S38 | N37 | 108.9° | 107.4° |
| C26 | S38 | O39 | 111.8° | 105.7° |
| C26 | S38 | O40 | 110.3° | 105.8° |
| C29 | N28 | C32 | 113.4° | 111.3° |
| C29 | N28 | C43 | 125.2° | 124.3° |
| N28 | C29 | C30 | 108.4° | 110.0° |
| N28 | C29 | O41 | 127.1° | 124.9° |
| C32 | N28 | C43 | 121.5° | 124.3° |
| N28 | C32 | C31 | 102.9° | 105.4° |
| N28 | C32 | H321 | 114.7° | 110.2° |
| N28 | C32 | H322 | 114.7° | 110.2° |
| N28 | C43 | H431 | 111.4° | 109.5° |
| N28 | C43 | H432 | 111.4° | 109.5° |
| C30 | C29 | O41 | 124.5° | 125.0° |
| C29 | C30 | C31 | 102.9° | 104.3° |
| C29 | C30 | N37 | 110.9° | 110.7° |
| C29 | C30 | H301 | 113.8° | 110.3° |
| C31 | C30 | N37 | 112.0° | 110.5° |
| C31 | C30 | H301 | 112.6° | 110.5° |
| C30 | C31 | C32 | 104.6° | 101.8° |
| C30 | C31 | H311 | 114.0° | 111.0° |
| C30 | C31 | H312 | 114.0° | 111.0° |
| N37 | C30 | H301 | 104.9° | 110.4° |
| C30 | N37 | S38 | 117.8° | 120.0° |
| C30 | N37 | H371 | 109.2° | 120.0° |
| C32 | C31 | H311 | 114.1° | 111.0° |
| C32 | C31 | H312 | 114.0° | 111.0° |
| C31 | C32 | H321 | 114.6° | 110.3° |
| C31 | C32 | H322 | 114.7° | 110.2° |
| H311 | C31 | H312 | 96.4° | 110.8° |
| H321 | C32 | H322 | 95.8° | 110.3° |
| S38 | N37 | H371 | 109.2° | 120.0° |
| N37 | S38 | O39 | 100.1° | 105.8° |
| N37 | S38 | O40 | 103.9° | 105.8° |
| O39 | S38 | O40 | 120.4° | 125.4° |
| H421 | N42 | H422 | 107.3° | 120.0° |
| H431 | C43 | H432 | 98.9° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H11 | 180.0° | 179.9° |
| C1 | C2 | C3 | H21 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.3° |
| C1 | C2 | C3 | C10 | 179.7° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | C43 | 178.6° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C6 | C1 | C2 | H21 | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.0° | 0.2° |
| C1 | C6 | C5 | C43 | 178.6° | 180.0° |
| C1 | C6 | C5 | H51 | 179.9° | 179.9° |
| C1 | C6 | C43 | N28 | 95.3° | 90.0° |
| C1 | C6 | C43 | H431 | 139.5° | 150.0° |
| C1 | C6 | C43 | H432 | 30.0° | 30.1° |
| H11 | C1 | C2 | C3 | 179.9° | 179.9° |
| H11 | C1 | C2 | H21 | 0.1° | 0.1° |
| H11 | C1 | C6 | C5 | 179.9° | 180.0° |
| H11 | C1 | C6 | C43 | 1.3° | 0.1° |
| C2 | C3 | C4 | C10 | 179.8° | 179.7° |
| C2 | C3 | C4 | C5 | 0.0° | 0.5° |
| C2 | C3 | C4 | C13 | 179.8° | 179.7° |
| C2 | C3 | C10 | C11 | 179.8° | 180.0° |
| C2 | C3 | C10 | H101 | 0.2° | 0.0° |
| H21 | C2 | C3 | C4 | 180.0° | 179.7° |
| H21 | C2 | C3 | C10 | 0.2° | 0.0° |
| C3 | C4 | C5 | C13 | 179.9° | 179.1° |
| C3 | C4 | C5 | C6 | 0.0° | 0.5° |
| C3 | C4 | C5 | H51 | 180.0° | 179.7° |
| C4 | C3 | C10 | C11 | 0.0° | 0.3° |
| C4 | C3 | C10 | H101 | 179.9° | 179.8° |
| C3 | C4 | C13 | N12 | 0.1° | 0.6° |
| C3 | C4 | C13 | N42 | 180.0° | 179.8° |
| C10 | C3 | C4 | C5 | 179.8° | 179.7° |
| C10 | C3 | C4 | C13 | 0.1° | 0.6° |
| C3 | C10 | C11 | H101 | 180.0° | 179.9° |
| C3 | C10 | C11 | N12 | 0.0° | 0.0° |
| C3 | C10 | C11 | H111 | 179.9° | 180.0° |
| C4 | C5 | C6 | H51 | 180.0° | 179.8° |
| C4 | C5 | C6 | C43 | 178.7° | 179.7° |
| C5 | C4 | C13 | N12 | 179.8° | 179.7° |
| C5 | C4 | C13 | N42 | 0.2° | 0.6° |
| C13 | C4 | C5 | C6 | 179.8° | 179.6° |
| C13 | C4 | C5 | H51 | 0.1° | 0.5° |
| C4 | C13 | N12 | C11 | 0.1° | 0.2° |
| C4 | C13 | N12 | N42 | 179.9° | 179.7° |
| C4 | C13 | N42 | H421 | 180.0° | 179.7° |
| C4 | C13 | N42 | H422 | 54.7° | 0.6° |
| C5 | C6 | C43 | N28 | 83.3° | 90.0° |
| C5 | C6 | C43 | H431 | 41.9° | 30.1° |
| C5 | C6 | C43 | H432 | 151.4° | 150.0° |
| H51 | C5 | C6 | C43 | 1.3° | 0.1° |
| C6 | C43 | N28 | C29 | 112.8° | 90.3° |
| C6 | C43 | N28 | C32 | 66.6° | 89.9° |
| C6 | C43 | N28 | H431 | 125.3° | 120.0° |
| C6 | C43 | N28 | H432 | 125.3° | 120.0° |
| C6 | C43 | H431 | H432 | 117.4° | 120.0° |
| C10 | C11 | N12 | H111 | 180.0° | 179.9° |
| C10 | C11 | N12 | C13 | 0.1° | 0.1° |
| H101 | C10 | C11 | N12 | 179.9° | 179.9° |
| H101 | C10 | C11 | H111 | 0.1° | 0.0° |
| C11 | N12 | C13 | N42 | 180.0° | 179.9° |
| H111 | C11 | N12 | C13 | 179.9° | 180.0° |
| N12 | C13 | N42 | H421 | 0.1° | 0.0° |
| N12 | C13 | N42 | H422 | 125.2° | 179.7° |
| C13 | N42 | H421 | H422 | 125.3° | 179.7° |
| C17 | C16 | C21 | S27 | 179.9° | 179.9° |
| C16 | C17 | C18 | H171 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.1° | 0.1° |
| C16 | C17 | C18 | H181 | 179.8° | 180.0° |
| C17 | C16 | C21 | N20 | 0.0° | 0.1° |
| C17 | C16 | C21 | C25 | 179.9° | 179.8° |
| C17 | C16 | S27 | C26 | 180.0° | 180.0° |
| C21 | C16 | C17 | C18 | 0.0° | 0.1° |
| C21 | C16 | C17 | H171 | 180.0° | 180.0° |
| C16 | C21 | N20 | C19 | 0.1° | 0.1° |
| C16 | C21 | N20 | C25 | 179.9° | 179.9° |
| C16 | C21 | C25 | C26 | 0.2° | 0.4° |
| C16 | C21 | C25 | H251 | 179.8° | 179.8° |
| C21 | C16 | S27 | C26 | 0.0° | 0.1° |
| S27 | C16 | C17 | C18 | 179.9° | 180.0° |
| S27 | C16 | C17 | H171 | 0.1° | 0.1° |
| S27 | C16 | C21 | N20 | 179.9° | 180.0° |
| S27 | C16 | C21 | C25 | 0.1° | 0.1° |
| C16 | S27 | C26 | C25 | 0.1° | 0.3° |
| C16 | S27 | C26 | S38 | 179.7° | 180.0° |
| C17 | C18 | C19 | H181 | 180.0° | 180.0° |
| C17 | C18 | C19 | N20 | 0.2° | 0.0° |
| C17 | C18 | C19 | H191 | 179.7° | 180.0° |
| H171 | C17 | C18 | C19 | 179.9° | 180.0° |
| H171 | C17 | C18 | H181 | 0.1° | 0.1° |
| C18 | C19 | N20 | H191 | 180.0° | 180.0° |
| C18 | C19 | N20 | C21 | 0.2° | 0.0° |
| H181 | C18 | C19 | N20 | 179.7° | 180.0° |
| H181 | C18 | C19 | H191 | 0.3° | 0.0° |
| C19 | N20 | C21 | C25 | 180.0° | 179.8° |
| H191 | C19 | N20 | C21 | 179.7° | 180.0° |
| N20 | C21 | C25 | C26 | 179.9° | 179.7° |
| N20 | C21 | C25 | H251 | 0.1° | 0.1° |
| C21 | C25 | C26 | H251 | 180.0° | 179.8° |
| C21 | C25 | C26 | S27 | 0.2° | 0.4° |
| C21 | C25 | C26 | S38 | 179.7° | 179.9° |
| C25 | C26 | S27 | S38 | 179.8° | 179.7° |
| C25 | C26 | S38 | N37 | 107.7° | 89.7° |
| C25 | C26 | S38 | O39 | 2.0° | 22.9° |
| C25 | C26 | S38 | O40 | 138.8° | 157.7° |
| H251 | C25 | C26 | S27 | 179.8° | 179.8° |
| H251 | C25 | C26 | S38 | 0.4° | 0.1° |
| S27 | C26 | S38 | N37 | 72.0° | 90.0° |
| S27 | C26 | S38 | O39 | 178.2° | 157.5° |
| S27 | C26 | S38 | O40 | 41.4° | 22.6° |
| C26 | S38 | N37 | C30 | 38.8° | 60.0° |
| C26 | S38 | N37 | O39 | 117.4° | 112.6° |
| C26 | S38 | N37 | O40 | 117.5° | 112.6° |
| C26 | S38 | N37 | H371 | 86.5° | 120.0° |
| C26 | S38 | O39 | O40 | 131.9° | 123.1° |
| C29 | N28 | C32 | C43 | 179.5° | 179.8° |
| N28 | C29 | C30 | O41 | 179.6° | 179.6° |
| N28 | C29 | C30 | C31 | 17.3° | 15.9° |
| N28 | C29 | C30 | N37 | 137.2° | 134.7° |
| N28 | C29 | C30 | H301 | 104.9° | 102.8° |
| C29 | N28 | C32 | C31 | 16.8° | 17.2° |
| C29 | N28 | C32 | H321 | 142.0° | 136.3° |
| C29 | N28 | C32 | H322 | 108.5° | 101.7° |
| C29 | N28 | C43 | H431 | 12.4° | 149.7° |
| C29 | N28 | C43 | H432 | 121.9° | 29.7° |
| C32 | N28 | C29 | C30 | 0.5° | 0.8° |
| C32 | N28 | C29 | O41 | 180.0° | 179.6° |
| N28 | C32 | C31 | C30 | 26.4° | 25.4° |
| N28 | C32 | C31 | H321 | 125.3° | 119.0° |
| N28 | C32 | C31 | H322 | 125.3° | 118.9° |
| N28 | C32 | C31 | H311 | 151.7° | 92.8° |
| N28 | C32 | C31 | H312 | 98.8° | 143.5° |
| N28 | C32 | H321 | H322 | 120.7° | 122.0° |
| C32 | N28 | C43 | H431 | 168.1° | 30.0° |
| C32 | N28 | C43 | H432 | 58.7° | 150.0° |
| C43 | N28 | C29 | C30 | 179.1° | 179.4° |
| C43 | N28 | C29 | O41 | 0.5° | 0.1° |
| C43 | N28 | C32 | C31 | 163.7° | 163.0° |
| C43 | N28 | C32 | H321 | 38.5° | 44.0° |
| C43 | N28 | C32 | H322 | 71.1° | 78.1° |
| N28 | C43 | H431 | H432 | 117.3° | 120.0° |
| C29 | C30 | C31 | N37 | 119.1° | 119.0° |
| C29 | C30 | C31 | H301 | 122.9° | 118.5° |
| C29 | C30 | N37 | H301 | 123.2° | 122.4° |
| C29 | C30 | C31 | C32 | 26.8° | 24.6° |
| C29 | C30 | C31 | H311 | 152.1° | 93.5° |
| C29 | C30 | C31 | H312 | 98.5° | 142.7° |
| C29 | C30 | N37 | S38 | 133.9° | 125.0° |
| C29 | C30 | N37 | H371 | 100.8° | 55.1° |
| O41 | C29 | C30 | C31 | 163.1° | 163.7° |
| O41 | C29 | C30 | N37 | 43.2° | 44.8° |
| O41 | C29 | C30 | H301 | 74.7° | 77.7° |
| C31 | C30 | N37 | H301 | 122.5° | 122.5° |
| C30 | C31 | C32 | H311 | 125.3° | 118.1° |
| C30 | C31 | C32 | H312 | 125.2° | 118.2° |
| C30 | C31 | H311 | H312 | 119.9° | 123.8° |
| C30 | C31 | C32 | H321 | 151.7° | 144.4° |
| C30 | C31 | C32 | H322 | 98.9° | 93.6° |
| C31 | C30 | N37 | S38 | 111.8° | 120.0° |
| C31 | C30 | N37 | H371 | 13.5° | 60.0° |
| N37 | C30 | C31 | C32 | 145.9° | 143.6° |
| N37 | C30 | C31 | H311 | 88.8° | 25.5° |
| N37 | C30 | C31 | H312 | 20.6° | 98.2° |
| C30 | N37 | S38 | H371 | 125.3° | 180.0° |
| C30 | N37 | S38 | O39 | 156.2° | 172.6° |
| C30 | N37 | S38 | O40 | 78.7° | 52.6° |
| H301 | C30 | C31 | C32 | 96.2° | 93.9° |
| H301 | C30 | C31 | H311 | 29.1° | 148.0° |
| H301 | C30 | C31 | H312 | 138.6° | 24.3° |
| H301 | C30 | N37 | S38 | 10.7° | 2.5° |
| H301 | C30 | N37 | H371 | 136.0° | 177.5° |
| C32 | C31 | H311 | H312 | 120.0° | 123.8° |
| C31 | C32 | H321 | H322 | 120.5° | 122.0° |
| H311 | C31 | C32 | H321 | 83.0° | 26.2° |
| H311 | C31 | C32 | H322 | 26.4° | 148.3° |
| H312 | C31 | C32 | H321 | 26.5° | 97.5° |
| H312 | C31 | C32 | H322 | 135.9° | 24.6° |
| N37 | S38 | O39 | O40 | 112.9° | 123.1° |
| H371 | N37 | S38 | O39 | 30.9° | 7.4° |
| H371 | N37 | S38 | O40 | 156.0° | 127.4° |
