915
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.43Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C1 | S15 | sing | 1.76Å | 1.77Å | |
| C2 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | C11 | sing | 1.51Å | 1.51Å | |
| C4 | C5 | sing | 1.38Å | 1.44Å | Aromatic |
| C4 | F10 | sing | 1.35Å | 1.34Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.12Å | |
| C11 | H113 | sing | 1.09Å | 1.12Å | |
| S15 | N16 | sing | 1.66Å | 1.73Å | |
| S15 | O22 | doub | 1.42Å | 1.42Å | |
| S15 | O23 | doub | 1.42Å | 1.45Å | |
| N16 | C17 | sing | 1.46Å | 1.47Å | |
| N16 | H16 | sing | 0.97Å | 1.02Å | |
| C17 | C18 | sing | 1.51Å | 1.54Å | |
| C17 | C27 | sing | 1.53Å | 1.54Å | |
| C17 | H17 | sing | 1.09Å | 1.11Å | |
| C18 | N19 | sing | 1.35Å | 1.37Å | |
| C18 | O21 | doub | 1.21Å | 1.20Å | |
| N19 | O20 | sing | 1.42Å | 1.39Å | |
| N19 | H19 | sing | 0.97Å | 1.02Å | |
| O20 | H20 | sing | 0.97Å | 0.95Å | |
| C27 | C29 | sing | 1.53Å | 1.57Å | |
| C27 | C33 | sing | 1.53Å | 1.55Å | |
| C27 | H27 | sing | 1.09Å | 1.12Å | |
| C29 | C30 | sing | 1.53Å | 1.52Å | |
| C29 | H291 | sing | 1.09Å | 1.12Å | |
| C29 | H292 | sing | 1.09Å | 1.12Å | |
| C30 | O31 | sing | 1.43Å | 1.41Å | |
| C30 | H301 | sing | 1.09Å | 1.11Å | |
| C30 | H302 | sing | 1.09Å | 1.12Å | |
| O31 | C32 | sing | 1.43Å | 1.44Å | |
| C32 | C33 | sing | 1.53Å | 1.54Å | |
| C32 | H321 | sing | 1.09Å | 1.11Å | |
| C32 | H322 | sing | 1.09Å | 1.11Å | |
| C33 | H331 | sing | 1.09Å | 1.11Å | |
| C33 | H332 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.6° | 120.1° |
| C2 | C1 | S15 | 119.2° | 119.9° |
| C1 | C2 | C3 | 119.3° | 120.0° |
| C1 | C2 | H2 | 120.8° | 120.0° |
| C6 | C1 | S15 | 119.2° | 120.0° |
| C1 | C6 | C5 | 119.9° | 120.0° |
| C1 | C6 | H6 | 121.2° | 120.0° |
| C1 | S15 | N16 | 107.8° | 107.4° |
| C1 | S15 | O22 | 109.2° | 105.7° |
| C1 | S15 | O23 | 108.5° | 105.8° |
| C3 | C2 | H2 | 120.0° | 120.0° |
| C2 | C3 | C4 | 117.8° | 120.0° |
| C2 | C3 | C11 | 120.8° | 120.0° |
| C4 | C3 | C11 | 121.4° | 120.0° |
| C3 | C4 | C5 | 123.1° | 119.9° |
| C3 | C4 | F10 | 119.0° | 120.0° |
| C3 | C11 | H111 | 120.7° | 109.5° |
| C3 | C11 | H112 | 108.2° | 109.5° |
| C3 | C11 | H113 | 108.2° | 109.5° |
| C5 | C4 | F10 | 117.8° | 120.0° |
| C4 | C5 | C6 | 118.2° | 120.0° |
| C4 | C5 | H5 | 122.6° | 120.0° |
| C6 | C5 | H5 | 119.2° | 120.1° |
| C5 | C6 | H6 | 118.8° | 120.0° |
| H111 | C11 | H112 | 108.2° | 109.5° |
| H111 | C11 | H113 | 108.2° | 109.5° |
| H112 | C11 | H113 | 101.7° | 109.4° |
| N16 | S15 | O22 | 100.5° | 105.8° |
| N16 | S15 | O23 | 107.5° | 105.8° |
| S15 | N16 | C17 | 118.8° | 120.0° |
| S15 | N16 | H16 | 108.8° | 119.9° |
| O22 | S15 | O23 | 122.4° | 125.4° |
| C17 | N16 | H16 | 108.9° | 120.0° |
| N16 | C17 | C18 | 113.2° | 109.5° |
| N16 | C17 | C27 | 115.0° | 109.5° |
| N16 | C17 | H17 | 101.6° | 109.5° |
| C18 | C17 | C27 | 105.6° | 109.5° |
| C18 | C17 | H17 | 111.8° | 109.4° |
| C17 | C18 | N19 | 114.5° | 120.0° |
| C17 | C18 | O21 | 123.9° | 120.0° |
| C27 | C17 | H17 | 109.8° | 109.5° |
| C17 | C27 | C29 | 116.5° | 109.6° |
| C17 | C27 | C33 | 114.7° | 109.6° |
| C17 | C27 | H27 | 99.3° | 109.6° |
| N19 | C18 | O21 | 121.5° | 120.0° |
| C18 | N19 | O20 | 118.6° | 120.0° |
| C18 | N19 | H19 | 119.9° | 120.0° |
| O20 | N19 | H19 | 121.5° | 120.0° |
| N19 | O20 | H20 | 118.6° | 106.8° |
| C29 | C27 | C33 | 106.5° | 108.6° |
| C29 | C27 | H27 | 108.7° | 109.6° |
| C27 | C29 | C30 | 114.6° | 109.0° |
| C27 | C29 | H291 | 110.4° | 109.5° |
| C27 | C29 | H292 | 110.4° | 109.5° |
| C33 | C27 | H27 | 110.8° | 109.8° |
| C27 | C33 | C32 | 113.1° | 109.0° |
| C27 | C33 | H331 | 110.9° | 109.6° |
| C27 | C33 | H332 | 110.9° | 109.5° |
| C30 | C29 | H291 | 110.3° | 109.6° |
| C30 | C29 | H292 | 110.3° | 109.6° |
| C29 | C30 | O31 | 109.5° | 109.8° |
| C29 | C30 | H301 | 112.2° | 109.4° |
| C29 | C30 | H302 | 112.2° | 109.5° |
| H291 | C29 | H292 | 99.9° | 109.6° |
| O31 | C30 | H301 | 112.2° | 109.4° |
| O31 | C30 | H302 | 112.2° | 109.4° |
| C30 | O31 | C32 | 115.0° | 107.6° |
| H301 | C30 | H302 | 98.2° | 109.3° |
| O31 | C32 | C33 | 110.4° | 109.7° |
| O31 | C32 | H321 | 111.8° | 109.4° |
| O31 | C32 | H322 | 111.8° | 109.4° |
| C33 | C32 | H321 | 111.9° | 109.4° |
| C33 | C32 | H322 | 111.9° | 109.4° |
| C32 | C33 | H331 | 110.9° | 109.5° |
| C32 | C33 | H332 | 110.9° | 109.5° |
| H321 | C32 | H322 | 98.5° | 109.4° |
| H331 | C33 | H332 | 99.4° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | S15 | 178.8° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.5° | 0.3° |
| C1 | C2 | C3 | C11 | 177.4° | 180.0° |
| C2 | C1 | C6 | C5 | 0.8° | 0.0° |
| C2 | C1 | C6 | H6 | 179.2° | 180.0° |
| C2 | C1 | S15 | N16 | 75.9° | 90.0° |
| C2 | C1 | S15 | O22 | 175.8° | 157.4° |
| C2 | C1 | S15 | O23 | 40.2° | 22.6° |
| C6 | C1 | C2 | C3 | 1.8° | 0.0° |
| C6 | C1 | C2 | H2 | 178.2° | 179.9° |
| C1 | C6 | C5 | C4 | 1.4° | 0.3° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 178.6° | 179.9° |
| C6 | C1 | S15 | N16 | 105.3° | 90.0° |
| C6 | C1 | S15 | O22 | 3.0° | 22.6° |
| C6 | C1 | S15 | O23 | 138.6° | 157.4° |
| S15 | C1 | C2 | C3 | 177.0° | 180.0° |
| S15 | C1 | C2 | H2 | 3.0° | 0.1° |
| S15 | C1 | C6 | C5 | 178.0° | 180.0° |
| S15 | C1 | C6 | H6 | 2.0° | 0.0° |
| C1 | S15 | N16 | O22 | 114.2° | 112.6° |
| C1 | S15 | N16 | O23 | 116.8° | 112.6° |
| C1 | S15 | O22 | O23 | 128.2° | 123.1° |
| C1 | S15 | N16 | C17 | 86.6° | 65.0° |
| C1 | S15 | N16 | H16 | 148.1° | 115.1° |
| C2 | C3 | C4 | C11 | 177.9° | 179.8° |
| C2 | C3 | C4 | C5 | 1.8° | 0.5° |
| C2 | C3 | C4 | F10 | 178.1° | 180.0° |
| C2 | C3 | C11 | H111 | 180.0° | 90.0° |
| C2 | C3 | C11 | H112 | 54.7° | 149.9° |
| C2 | C3 | C11 | H113 | 54.7° | 30.1° |
| H2 | C2 | C3 | C4 | 179.5° | 179.8° |
| H2 | C2 | C3 | C11 | 2.6° | 0.0° |
| C3 | C4 | C5 | F10 | 179.9° | 179.5° |
| C3 | C4 | C5 | C6 | 2.8° | 0.5° |
| C3 | C4 | C5 | H5 | 177.2° | 179.7° |
| C4 | C3 | C11 | H111 | 2.2° | 90.2° |
| C4 | C3 | C11 | H112 | 123.1° | 29.8° |
| C4 | C3 | C11 | H113 | 127.5° | 149.7° |
| C11 | C3 | C4 | C5 | 179.7° | 179.7° |
| C11 | C3 | C4 | F10 | 0.2° | 0.2° |
| C3 | C11 | H111 | H112 | 125.3° | 120.0° |
| C3 | C11 | H111 | H113 | 125.3° | 120.0° |
| C3 | C11 | H112 | H113 | 113.8° | 119.9° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C4 | C5 | C6 | H6 | 178.6° | 179.8° |
| F10 | C4 | C5 | C6 | 177.2° | 180.0° |
| F10 | C4 | C5 | H5 | 2.8° | 0.2° |
| H5 | C5 | C6 | H6 | 1.4° | 0.0° |
| H111 | C11 | H112 | H113 | 113.8° | 120.0° |
| N16 | S15 | O22 | O23 | 118.6° | 123.2° |
| S15 | N16 | C17 | H16 | 125.3° | 180.0° |
| S15 | N16 | C17 | C18 | 82.4° | 95.0° |
| S15 | N16 | C17 | C27 | 156.1° | 145.0° |
| S15 | N16 | C17 | H17 | 37.6° | 25.0° |
| O22 | S15 | N16 | C17 | 27.6° | 47.6° |
| O22 | S15 | N16 | H16 | 97.7° | 132.4° |
| O23 | S15 | N16 | C17 | 156.5° | 177.6° |
| O23 | S15 | N16 | H16 | 31.2° | 2.5° |
| N16 | C17 | C18 | C27 | 126.7° | 120.0° |
| N16 | C17 | C18 | H17 | 114.0° | 120.0° |
| N16 | C17 | C27 | H17 | 113.8° | 120.0° |
| N16 | C17 | C18 | N19 | 133.5° | 157.5° |
| N16 | C17 | C18 | O21 | 47.6° | 22.5° |
| N16 | C17 | C27 | C29 | 59.2° | 58.1° |
| N16 | C17 | C27 | C33 | 175.4° | 61.0° |
| N16 | C17 | C27 | H27 | 57.2° | 178.5° |
| H16 | N16 | C17 | C18 | 152.4° | 85.0° |
| H16 | N16 | C17 | C27 | 30.9° | 35.0° |
| H16 | N16 | C17 | H17 | 87.6° | 155.1° |
| C18 | C17 | C27 | H17 | 120.7° | 120.0° |
| C17 | C18 | N19 | O21 | 179.0° | 180.0° |
| C17 | C18 | N19 | O20 | 179.2° | 175.0° |
| C17 | C18 | N19 | H19 | 0.7° | 5.1° |
| C18 | C17 | C27 | C29 | 175.3° | 61.9° |
| C18 | C17 | C27 | C33 | 49.8° | 179.0° |
| C18 | C17 | C27 | H27 | 68.3° | 58.5° |
| C27 | C17 | C18 | N19 | 99.8° | 82.4° |
| C27 | C17 | C18 | O21 | 79.1° | 97.5° |
| C17 | C27 | C29 | C33 | 129.5° | 119.7° |
| C17 | C27 | C29 | H27 | 111.1° | 120.4° |
| C17 | C27 | C33 | H27 | 111.4° | 120.5° |
| C17 | C27 | C29 | C30 | 179.9° | 173.4° |
| C17 | C27 | C29 | H291 | 54.9° | 66.7° |
| C17 | C27 | C29 | H292 | 54.6° | 53.6° |
| C17 | C27 | C33 | C32 | 179.9° | 173.5° |
| C17 | C27 | C33 | H331 | 54.8° | 53.6° |
| C17 | C27 | C33 | H332 | 54.6° | 66.7° |
| H17 | C17 | C18 | N19 | 19.5° | 37.5° |
| H17 | C17 | C18 | O21 | 161.5° | 142.5° |
| H17 | C17 | C27 | C29 | 54.6° | 178.2° |
| H17 | C17 | C27 | C33 | 70.9° | 59.0° |
| H17 | C17 | C27 | H27 | 171.0° | 61.5° |
| C18 | N19 | O20 | H19 | 180.0° | 179.9° |
| C18 | N19 | O20 | H20 | 180.0° | 180.0° |
| O21 | C18 | N19 | O20 | 0.3° | 5.0° |
| O21 | C18 | N19 | H19 | 179.7° | 174.9° |
| H19 | N19 | O20 | H20 | 0.0° | 0.1° |
| C29 | C27 | C33 | H27 | 118.1° | 119.8° |
| C27 | C29 | C30 | H291 | 125.3° | 119.8° |
| C27 | C29 | C30 | H292 | 125.3° | 119.9° |
| C27 | C29 | H291 | H292 | 116.2° | 120.2° |
| C27 | C29 | C30 | O31 | 54.9° | 61.2° |
| C27 | C29 | C30 | H301 | 70.4° | 58.9° |
| C27 | C29 | C30 | H302 | 179.9° | 178.6° |
| C29 | C27 | C33 | C32 | 49.6° | 53.7° |
| C29 | C27 | C33 | H331 | 75.7° | 66.2° |
| C29 | C27 | C33 | H332 | 174.8° | 173.6° |
| C33 | C27 | C29 | C30 | 50.4° | 53.7° |
| C33 | C27 | C29 | H291 | 175.6° | 173.6° |
| C33 | C27 | C29 | H292 | 74.9° | 66.2° |
| C27 | C33 | C32 | O31 | 54.6° | 61.3° |
| C27 | C33 | C32 | H331 | 125.2° | 119.9° |
| C27 | C33 | C32 | H332 | 125.3° | 119.8° |
| C27 | C33 | C32 | H321 | 70.7° | 58.8° |
| C27 | C33 | C32 | H322 | 179.8° | 178.6° |
| C27 | C33 | H331 | H332 | 116.8° | 120.2° |
| H27 | C27 | C29 | C30 | 69.1° | 66.2° |
| H27 | C27 | C29 | H291 | 56.2° | 53.7° |
| H27 | C27 | C29 | H292 | 165.6° | 173.9° |
| H27 | C27 | C33 | C32 | 68.5° | 66.1° |
| H27 | C27 | C33 | H331 | 166.2° | 174.0° |
| H27 | C27 | C33 | H332 | 56.8° | 53.8° |
| C30 | C29 | H291 | H292 | 116.1° | 120.3° |
| C29 | C30 | O31 | H301 | 125.3° | 120.1° |
| C29 | C30 | O31 | H302 | 125.3° | 120.2° |
| C29 | C30 | H301 | H302 | 118.1° | 119.9° |
| C29 | C30 | O31 | C32 | 58.8° | 67.6° |
| H291 | C29 | C30 | O31 | 179.9° | 178.9° |
| H291 | C29 | C30 | H301 | 54.8° | 61.0° |
| H291 | C29 | C30 | H302 | 54.6° | 58.8° |
| H292 | C29 | C30 | O31 | 70.4° | 58.6° |
| H292 | C29 | C30 | H301 | 164.3° | 178.7° |
| H292 | C29 | C30 | H302 | 54.8° | 61.5° |
| O31 | C30 | H301 | H302 | 118.1° | 119.8° |
| C30 | O31 | C32 | C33 | 59.4° | 67.6° |
| C30 | O31 | C32 | H321 | 65.9° | 52.5° |
| C30 | O31 | C32 | H322 | 175.4° | 172.3° |
| H301 | C30 | O31 | C32 | 66.5° | 52.5° |
| H302 | C30 | O31 | C32 | 175.9° | 172.2° |
| O31 | C32 | C33 | H321 | 125.2° | 120.1° |
| O31 | C32 | C33 | H322 | 125.2° | 120.1° |
| O31 | C32 | H321 | H322 | 117.7° | 119.9° |
| O31 | C32 | C33 | H331 | 70.7° | 58.6° |
| O31 | C32 | C33 | H332 | 179.8° | 178.9° |
| C33 | C32 | H321 | H322 | 117.8° | 119.9° |
| C32 | C33 | H331 | H332 | 116.8° | 120.2° |
| H321 | C32 | C33 | H331 | 164.1° | 178.7° |
| H321 | C32 | C33 | H332 | 54.6° | 61.1° |
| H322 | C32 | C33 | H331 | 54.6° | 61.4° |
| H322 | C32 | C33 | H332 | 54.9° | 58.8° |
