94J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | S1 | doub | 1.42Å | 1.43Å | |
| C25 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | S1 | sing | 1.76Å | 1.77Å | |
| C7 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| S1 | O9 | doub | 1.42Å | 1.43Å | |
| S1 | N4 | sing | 1.66Å | 1.64Å | |
| C19 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | CL21 | sing | 1.74Å | 1.73Å | |
| N4 | C5 | sing | 1.35Å | 1.41Å | |
| C5 | O15 | doub | 1.22Å | 1.23Å | |
| C5 | N17 | sing | 1.35Å | 1.35Å | |
| N17 | C28 | sing | 1.46Å | 1.46Å | |
| C28 | C32 | sing | 1.53Å | 1.51Å | |
| C31 | C27 | sing | 1.53Å | 1.50Å | |
| C31 | C33 | sing | 1.53Å | 1.51Å | |
| C32 | C33 | sing | 1.53Å | 1.52Å | |
| C27 | N18 | sing | 1.46Å | 1.42Å | |
| N18 | C6 | sing | 1.35Å | 1.35Å | |
| C6 | O16 | doub | 1.22Å | 1.23Å | |
| C6 | N3 | sing | 1.35Å | 1.39Å | |
| N3 | S2 | sing | 1.66Å | 1.65Å | |
| S2 | C8 | sing | 1.76Å | 1.77Å | |
| S2 | O10 | doub | 1.42Å | 1.43Å | |
| S2 | O11 | doub | 1.42Å | 1.43Å | |
| C8 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | C30 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C30 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | CL22 | sing | 1.74Å | 1.74Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C23 | H3 | sing | 1.08Å | 1.08Å | |
| C24 | H4 | sing | 1.08Å | 1.08Å | |
| C25 | H5 | sing | 1.08Å | 1.08Å | |
| C26 | H6 | sing | 1.08Å | 1.08Å | |
| C27 | H7 | sing | 1.09Å | 1.10Å | |
| C27 | H8 | sing | 1.09Å | 1.10Å | |
| C28 | H9 | sing | 1.09Å | 1.10Å | |
| C28 | H10 | sing | 1.09Å | 1.10Å | |
| C29 | H11 | sing | 1.08Å | 1.08Å | |
| C30 | H12 | sing | 1.08Å | 1.08Å | |
| C31 | H13 | sing | 1.09Å | 1.10Å | |
| C31 | H14 | sing | 1.09Å | 1.10Å | |
| C32 | H15 | sing | 1.09Å | 1.10Å | |
| C32 | H16 | sing | 1.09Å | 1.10Å | |
| C33 | H17 | sing | 1.09Å | 1.10Å | |
| C33 | H18 | sing | 1.09Å | 1.10Å | |
| N17 | H19 | sing | 0.97Å | 1.00Å | |
| N18 | H20 | sing | 0.97Å | 1.00Å | |
| N3 | H21 | sing | 0.97Å | 1.00Å | |
| N4 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O12 | S1 | C7 | 107.7° | 106.4° |
| O12 | S1 | O9 | 119.4° | 123.1° |
| O12 | S1 | N4 | 104.8° | 106.4° |
| C24 | C25 | C29 | 120.7° | 120.1° |
| C25 | C24 | C7 | 119.2° | 120.0° |
| C25 | C24 | H4 | 120.4° | 120.0° |
| C24 | C25 | H5 | 119.7° | 120.0° |
| C25 | C29 | C19 | 118.9° | 120.0° |
| C29 | C25 | H5 | 119.7° | 120.0° |
| C25 | C29 | H11 | 120.6° | 120.0° |
| C24 | C7 | S1 | 119.8° | 120.0° |
| C24 | C7 | C13 | 121.0° | 120.0° |
| C7 | C24 | H4 | 120.4° | 120.0° |
| C29 | C19 | C13 | 121.9° | 120.0° |
| C29 | C19 | CL21 | 119.2° | 120.0° |
| C19 | C29 | H11 | 120.5° | 120.0° |
| S1 | C7 | C13 | 119.2° | 120.0° |
| C7 | S1 | O9 | 108.5° | 106.4° |
| C7 | S1 | N4 | 107.8° | 107.2° |
| C7 | C13 | C19 | 118.3° | 120.0° |
| C7 | C13 | H2 | 120.8° | 120.0° |
| O9 | S1 | N4 | 108.2° | 106.4° |
| S1 | N4 | C5 | 130.2° | 120.0° |
| S1 | N4 | H22 | 114.9° | 120.0° |
| C13 | C19 | CL21 | 118.9° | 120.0° |
| C19 | C13 | H2 | 120.8° | 119.9° |
| N4 | C5 | O15 | 122.7° | 120.0° |
| N4 | C5 | N17 | 114.4° | 120.0° |
| C5 | N4 | H22 | 114.9° | 120.0° |
| O15 | C5 | N17 | 122.8° | 120.0° |
| C5 | N17 | C28 | 122.6° | 120.0° |
| C5 | N17 | H19 | 118.7° | 120.0° |
| N17 | C28 | C32 | 111.1° | 109.4° |
| N17 | C28 | H9 | 109.0° | 109.5° |
| N17 | C28 | H10 | 109.0° | 109.5° |
| C28 | N17 | H19 | 118.7° | 120.0° |
| C28 | C32 | C33 | 115.7° | 109.5° |
| C32 | C28 | H9 | 109.1° | 109.5° |
| C32 | C28 | H10 | 109.1° | 109.4° |
| C28 | C32 | H15 | 107.9° | 109.5° |
| C28 | C32 | H16 | 107.9° | 109.5° |
| C27 | C31 | C33 | 113.1° | 109.5° |
| C31 | C27 | N18 | 110.9° | 109.5° |
| C31 | C27 | H7 | 109.1° | 109.5° |
| C31 | C27 | H8 | 109.1° | 109.5° |
| C27 | C31 | H13 | 108.6° | 109.5° |
| C27 | C31 | H14 | 108.5° | 109.5° |
| C31 | C33 | C32 | 112.8° | 109.5° |
| C33 | C31 | H13 | 108.6° | 109.5° |
| C33 | C31 | H14 | 108.6° | 109.4° |
| C31 | C33 | H17 | 108.6° | 109.5° |
| C31 | C33 | H18 | 108.6° | 109.5° |
| C33 | C32 | H15 | 107.9° | 109.4° |
| C33 | C32 | H16 | 107.9° | 109.5° |
| C32 | C33 | H17 | 108.6° | 109.5° |
| C32 | C33 | H18 | 108.6° | 109.5° |
| C27 | N18 | C6 | 121.8° | 120.0° |
| N18 | C27 | H7 | 109.1° | 109.5° |
| N18 | C27 | H8 | 109.1° | 109.5° |
| C27 | N18 | H20 | 119.1° | 120.0° |
| N18 | C6 | O16 | 122.9° | 120.0° |
| N18 | C6 | N3 | 114.3° | 120.0° |
| C6 | N18 | H20 | 119.1° | 120.0° |
| O16 | C6 | N3 | 122.8° | 120.0° |
| C6 | N3 | S2 | 128.4° | 120.0° |
| C6 | N3 | H21 | 115.8° | 120.0° |
| N3 | S2 | C8 | 108.1° | 107.3° |
| N3 | S2 | O10 | 107.5° | 106.4° |
| N3 | S2 | O11 | 104.9° | 106.4° |
| S2 | N3 | H21 | 115.8° | 120.0° |
| C8 | S2 | O10 | 108.5° | 106.4° |
| C8 | S2 | O11 | 107.8° | 106.4° |
| S2 | C8 | C23 | 119.8° | 120.0° |
| S2 | C8 | C14 | 119.2° | 120.0° |
| O10 | S2 | O11 | 119.4° | 123.1° |
| C23 | C8 | C14 | 120.9° | 120.0° |
| C8 | C23 | C26 | 119.3° | 120.0° |
| C8 | C23 | H3 | 120.3° | 120.0° |
| C8 | C14 | C20 | 118.3° | 120.0° |
| C8 | C14 | H1 | 120.8° | 120.0° |
| C23 | C26 | C30 | 120.7° | 120.0° |
| C26 | C23 | H3 | 120.4° | 120.0° |
| C23 | C26 | H6 | 119.7° | 120.0° |
| C26 | C30 | C20 | 118.8° | 120.0° |
| C30 | C26 | H6 | 119.6° | 120.0° |
| C26 | C30 | H12 | 120.6° | 120.0° |
| C14 | C20 | C30 | 121.9° | 120.0° |
| C14 | C20 | CL22 | 119.1° | 120.0° |
| C20 | C14 | H1 | 120.8° | 120.0° |
| C30 | C20 | CL22 | 119.0° | 120.0° |
| C20 | C30 | H12 | 120.6° | 120.0° |
| H7 | C27 | H8 | 109.5° | 109.4° |
| H9 | C28 | H10 | 109.5° | 109.5° |
| H13 | C31 | H14 | 109.5° | 109.5° |
| H15 | C32 | H16 | 109.5° | 109.5° |
| H17 | C33 | H18 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | S1 | C7 | C24 | 34.2° | 23.3° |
| O12 | S1 | C7 | O9 | 130.5° | 132.9° |
| O12 | S1 | C7 | N4 | 112.6° | 113.6° |
| O12 | S1 | C7 | C13 | 143.6° | 156.5° |
| O12 | S1 | O9 | N4 | 119.6° | 122.9° |
| O12 | S1 | N4 | C5 | 162.6° | 48.6° |
| O12 | S1 | N4 | H22 | 17.4° | 131.4° |
| C24 | C25 | C29 | H5 | 180.0° | 180.0° |
| C25 | C24 | C7 | H4 | 180.0° | 179.9° |
| C24 | C25 | C29 | C19 | 0.2° | 0.2° |
| C25 | C24 | C7 | S1 | 179.4° | 180.0° |
| C25 | C24 | C7 | C13 | 1.6° | 0.2° |
| C24 | C25 | C29 | H11 | 179.8° | 179.9° |
| C29 | C25 | C24 | C7 | 0.9° | 0.0° |
| C25 | C29 | C19 | H11 | 180.0° | 179.8° |
| C25 | C29 | C19 | C13 | 0.3° | 0.2° |
| C25 | C29 | C19 | CL21 | 180.0° | 179.8° |
| C29 | C25 | C24 | H4 | 179.1° | 180.0° |
| C24 | C7 | S1 | C13 | 177.8° | 179.8° |
| C24 | C7 | S1 | O9 | 164.7° | 156.2° |
| C24 | C7 | S1 | N4 | 78.4° | 90.2° |
| C24 | C7 | C13 | C19 | 1.7° | 0.2° |
| C24 | C7 | C13 | H2 | 178.3° | 179.8° |
| C7 | C24 | C25 | H5 | 179.1° | 180.0° |
| C29 | C19 | C13 | C7 | 1.0° | 0.0° |
| C29 | C19 | C13 | CL21 | 179.7° | 180.0° |
| C29 | C19 | C13 | H2 | 179.0° | 180.0° |
| C19 | C29 | C25 | H5 | 179.8° | 179.8° |
| C7 | S1 | O9 | N4 | 116.6° | 114.2° |
| S1 | C7 | C13 | C19 | 179.4° | 180.0° |
| C7 | S1 | N4 | C5 | 82.9° | 65.0° |
| S1 | C7 | C13 | H2 | 0.5° | 0.0° |
| S1 | C7 | C24 | H4 | 0.6° | 0.0° |
| C7 | S1 | N4 | H22 | 97.2° | 115.1° |
| C13 | C7 | S1 | O9 | 13.1° | 23.6° |
| C13 | C7 | S1 | N4 | 103.8° | 90.0° |
| C7 | C13 | C19 | H2 | 180.0° | 180.0° |
| C7 | C13 | C19 | CL21 | 179.3° | 180.0° |
| C13 | C7 | C24 | H4 | 178.4° | 179.7° |
| O9 | S1 | N4 | C5 | 34.2° | 178.6° |
| O9 | S1 | N4 | H22 | 145.8° | 1.5° |
| S1 | N4 | C5 | H22 | 180.0° | 180.0° |
| S1 | N4 | C5 | O15 | 3.4° | 0.0° |
| S1 | N4 | C5 | N17 | 178.0° | 179.7° |
| C13 | C19 | C29 | H11 | 179.8° | 179.9° |
| CL21 | C19 | C13 | H2 | 0.7° | 0.0° |
| CL21 | C19 | C29 | H11 | 0.0° | 0.1° |
| N4 | C5 | O15 | N17 | 178.5° | 179.7° |
| N4 | C5 | N17 | C28 | 179.2° | 179.8° |
| N4 | C5 | N17 | H19 | 0.8° | 0.3° |
| O15 | C5 | N17 | C28 | 0.6° | 0.0° |
| O15 | C5 | N17 | H19 | 179.4° | 180.0° |
| O15 | C5 | N4 | H22 | 176.6° | 180.0° |
| C5 | N17 | C28 | H19 | 180.0° | 179.9° |
| C5 | N17 | C28 | C32 | 75.5° | 180.0° |
| C5 | N17 | C28 | H9 | 44.7° | 60.1° |
| C5 | N17 | C28 | H10 | 164.3° | 60.0° |
| N17 | C5 | N4 | H22 | 2.0° | 0.3° |
| N17 | C28 | C32 | H9 | 120.2° | 120.0° |
| N17 | C28 | C32 | H10 | 120.2° | 120.0° |
| N17 | C28 | C32 | C33 | 115.3° | 180.0° |
| N17 | C28 | H9 | H10 | 119.2° | 120.1° |
| N17 | C28 | C32 | H15 | 5.6° | 60.0° |
| N17 | C28 | C32 | H16 | 123.8° | 60.0° |
| C28 | C32 | C33 | C31 | 120.2° | 180.0° |
| C28 | C32 | C33 | H15 | 120.9° | 120.0° |
| C28 | C32 | C33 | H16 | 120.9° | 120.1° |
| C32 | C28 | H9 | H10 | 119.3° | 120.0° |
| C28 | C32 | H15 | H16 | 117.1° | 120.0° |
| C28 | C32 | C33 | H17 | 0.2° | 59.9° |
| C28 | C32 | C33 | H18 | 119.3° | 60.0° |
| C32 | C28 | N17 | H19 | 104.5° | 0.0° |
| C27 | C31 | C33 | H13 | 120.6° | 120.0° |
| C27 | C31 | C33 | H14 | 120.5° | 120.0° |
| C27 | C31 | C33 | C32 | 118.5° | 180.0° |
| C31 | C27 | N18 | H7 | 120.2° | 120.0° |
| C31 | C27 | N18 | H8 | 120.2° | 120.0° |
| C31 | C27 | N18 | C6 | 126.4° | 180.0° |
| C31 | C27 | H7 | H8 | 119.4° | 119.9° |
| C27 | C31 | H13 | H14 | 118.3° | 120.1° |
| C27 | C31 | C33 | H17 | 121.0° | 59.9° |
| C27 | C31 | C33 | H18 | 2.0° | 60.0° |
| C31 | C27 | N18 | H20 | 53.6° | 0.0° |
| C31 | C33 | C32 | H17 | 120.5° | 120.0° |
| C31 | C33 | C32 | H18 | 120.5° | 120.0° |
| C33 | C31 | C27 | N18 | 67.7° | 180.0° |
| C33 | C31 | C27 | H7 | 172.1° | 60.0° |
| C33 | C31 | C27 | H8 | 52.5° | 59.9° |
| C33 | C31 | H13 | H14 | 118.3° | 119.9° |
| C31 | C33 | C32 | H15 | 0.6° | 60.0° |
| C31 | C33 | C32 | H16 | 118.8° | 60.0° |
| C31 | C33 | H17 | H18 | 118.5° | 119.9° |
| C33 | C32 | C28 | H9 | 124.5° | 60.0° |
| C33 | C32 | C28 | H10 | 4.9° | 60.0° |
| C32 | C33 | C31 | H13 | 2.1° | 60.0° |
| C32 | C33 | C31 | H14 | 121.0° | 60.0° |
| C33 | C32 | H15 | H16 | 117.2° | 120.0° |
| C32 | C33 | H17 | H18 | 118.5° | 120.0° |
| C27 | N18 | C6 | H20 | 180.0° | 179.9° |
| C27 | N18 | C6 | O16 | 1.4° | 0.0° |
| C27 | N18 | C6 | N3 | 179.7° | 180.0° |
| N18 | C27 | H7 | H8 | 119.3° | 120.1° |
| N18 | C27 | C31 | H13 | 171.8° | 60.0° |
| N18 | C27 | C31 | H14 | 52.9° | 60.1° |
| N18 | C6 | O16 | N3 | 178.2° | 180.0° |
| N18 | C6 | N3 | S2 | 178.4° | 180.0° |
| C6 | N18 | C27 | H7 | 113.4° | 60.0° |
| C6 | N18 | C27 | H8 | 6.2° | 60.0° |
| N18 | C6 | N3 | H21 | 1.6° | 0.0° |
| O16 | C6 | N3 | S2 | 3.2° | 0.0° |
| O16 | C6 | N18 | H20 | 178.7° | 180.0° |
| O16 | C6 | N3 | H21 | 176.8° | 180.0° |
| C6 | N3 | S2 | H21 | 180.0° | 180.0° |
| C6 | N3 | S2 | C8 | 81.6° | 65.0° |
| C6 | N3 | S2 | O10 | 35.4° | 48.6° |
| C6 | N3 | S2 | O11 | 163.6° | 178.5° |
| N3 | C6 | N18 | H20 | 0.3° | 0.0° |
| N3 | S2 | C8 | O10 | 116.3° | 113.6° |
| N3 | S2 | C8 | O11 | 112.9° | 113.6° |
| N3 | S2 | O10 | O11 | 119.3° | 122.9° |
| N3 | S2 | C8 | C23 | 76.6° | 90.0° |
| N3 | S2 | C8 | C14 | 106.7° | 89.7° |
| C8 | S2 | O10 | O11 | 124.1° | 122.9° |
| S2 | C8 | C23 | C14 | 176.7° | 179.7° |
| S2 | C8 | C23 | C26 | 179.1° | 179.7° |
| S2 | C8 | C14 | C20 | 179.0° | 179.7° |
| S2 | C8 | C14 | H1 | 1.0° | 0.3° |
| S2 | C8 | C23 | H3 | 0.9° | 0.3° |
| C8 | S2 | N3 | H21 | 98.4° | 115.0° |
| O10 | S2 | C8 | C23 | 167.1° | 156.5° |
| O10 | S2 | C8 | C14 | 9.7° | 23.8° |
| O10 | S2 | N3 | H21 | 144.6° | 131.4° |
| O11 | S2 | C8 | C23 | 36.3° | 23.6° |
| O11 | S2 | C8 | C14 | 140.4° | 156.7° |
| O11 | S2 | N3 | H21 | 16.4° | 1.5° |
| C8 | C23 | C26 | H3 | 180.0° | 179.9° |
| C8 | C23 | C26 | C30 | 1.2° | 0.0° |
| C23 | C8 | C14 | C20 | 2.3° | 0.0° |
| C23 | C8 | C14 | H1 | 177.7° | 180.0° |
| C8 | C23 | C26 | H6 | 178.8° | 180.0° |
| C14 | C8 | C23 | C26 | 2.4° | 0.0° |
| C8 | C14 | C20 | H1 | 180.0° | 180.0° |
| C8 | C14 | C20 | C30 | 1.2° | 0.0° |
| C8 | C14 | C20 | CL22 | 179.1° | 180.0° |
| C14 | C8 | C23 | H3 | 177.6° | 179.9° |
| C23 | C26 | C30 | H6 | 180.0° | 180.0° |
| C23 | C26 | C30 | C20 | 0.1° | 0.0° |
| C23 | C26 | C30 | H12 | 179.9° | 180.0° |
| C26 | C30 | C20 | C14 | 0.1° | 0.0° |
| C26 | C30 | C20 | H12 | 180.0° | 180.0° |
| C26 | C30 | C20 | CL22 | 179.8° | 180.0° |
| C30 | C26 | C23 | H3 | 178.8° | 180.0° |
| C14 | C20 | C30 | CL22 | 179.7° | 180.0° |
| C14 | C20 | C30 | H12 | 179.9° | 180.0° |
| C30 | C20 | C14 | H1 | 178.9° | 180.0° |
| C20 | C30 | C26 | H6 | 179.9° | 180.0° |
| CL22 | C20 | C14 | H1 | 0.8° | 0.0° |
| CL22 | C20 | C30 | H12 | 0.2° | 0.0° |
| H3 | C23 | C26 | H6 | 1.2° | 0.1° |
| H4 | C24 | C25 | H5 | 0.9° | 0.1° |
| H5 | C25 | C29 | H11 | 0.2° | 0.1° |
| H6 | C26 | C30 | H12 | 0.1° | 0.0° |
| H7 | C27 | C31 | H13 | 51.5° | 60.0° |
| H7 | C27 | C31 | H14 | 67.4° | 179.9° |
| H7 | C27 | N18 | H20 | 66.7° | 120.0° |
| H8 | C27 | C31 | H13 | 68.0° | 179.9° |
| H8 | C27 | C31 | H14 | 173.1° | 60.0° |
| H8 | C27 | N18 | H20 | 173.8° | 120.0° |
| H9 | C28 | C32 | H15 | 114.6° | 59.9° |
| H9 | C28 | C32 | H16 | 3.5° | 179.9° |
| H9 | C28 | N17 | H19 | 135.3° | 120.0° |
| H10 | C28 | C32 | H15 | 125.8° | 179.9° |
| H10 | C28 | C32 | H16 | 116.0° | 60.0° |
| H10 | C28 | N17 | H19 | 15.7° | 120.0° |
| H13 | C31 | C33 | H17 | 118.4° | 179.9° |
| H13 | C31 | C33 | H18 | 122.5° | 60.0° |
| H14 | C31 | C33 | H17 | 0.5° | 60.0° |
| H14 | C31 | C33 | H18 | 118.5° | 179.9° |
| H15 | C32 | C33 | H17 | 121.1° | 60.0° |
| H15 | C32 | C33 | H18 | 119.8° | 180.0° |
| H16 | C32 | C33 | H17 | 120.7° | 180.0° |
| H16 | C32 | C33 | H18 | 1.6° | 60.0° |
