TIME: 12:44:51 DATE: 09-Jun-2016 Allinger MM3 Force Field $Date: 2006/06/08 11:41:50 $ $ $Revision: 1.6 $ Input filename: aats1bre.mae Output filename: aats1bre.q2mm.mae BOND LENGTHS AND STRETCH ENERGIES 45 Stretch interactions present --------------------------------- Atom Numbers Force Const Length (Angstroms) Energy Ideal Actual kJ/mol Select Alts Comments FF Line 1 5 0.8869 2.1701 2.1998 0.218 Subst 19 Palladium oxazoline OPT 1925 1 8 1.3226 2.2215 2.2303 0.030 Subst 18 Palladium pyridine OPT 1917 1 4 0.1098 2.0777 2.5275 4.149 Subst 17 Heck Palladium OPT 1856 1 2 1.5895 2.0811 2.0741 0.024 Subst 17 Heck Palladium OPT 1857 2 28 5.1500 1.1010 1.1016 0.001 O1 0 H-C(sp2) 82 2 3 3.6401 1.4183 1.4191 0.001 Subst 17 Heck Palladium OPT 1859 2 29 5.1500 1.1010 1.1016 0.001 O1 0 H-C(sp2) 82 3 18 6.3000 1.4990 1.5068 0.114 O1 0 C(sp2)-C(sp3) 74 3 27 5.1500 1.1010 1.1025 0.004 O1 0 H-C(sp2) 82 3 4 0.1151 2.0836 2.4709 3.021 Subst 17 Heck Palladium OPT 1858 4 15 6.5600 1.3887 1.3943 0.060 Subst 1 Benzenoid 1125 4 14 6.5600 1.3887 1.3931 0.038 Subst 1 Benzenoid 1125 5 6 10.0000 1.3450 1.3439 0.004 O3 0 N(sp2)=C(sp2) 116 5 34 5.2100 1.4460 1.4417 0.029 O1 0 N(sp2)-C(sp3) 110 6 11 6.0000 1.3550 1.3612 0.069 O3 0 O-C(sp2) 86 6 7 5.0000 1.4800 1.4786 0.003 O2 0 C(sp2)-C(sp2) 100 7 30 6.5600 1.3887 1.3968 0.126 Subst 1 Benzenoid 1125 7 8 9.0000 1.3430 1.3482 0.073 Subst 14 Pyridinoid 1815 8 9 9.0000 1.3430 1.3494 0.111 Subst 14 Pyridinoid 1815 9 32 6.5600 1.3887 1.3952 0.083 Subst 1 Benzenoid 1125 9 10 5.1600 1.1010 1.0998 0.002 Subst 1 Benzenoid 1126 11 33 5.7000 1.4130 1.4287 0.409 O1 0 O-C(sp3) 84 12 16 6.5600 1.3887 1.3978 0.158 Subst 1 Benzenoid 1125 12 19 5.1600 1.1010 1.1027 0.004 Subst 1 Benzenoid 1126 12 13 6.5600 1.3887 1.3978 0.160 Subst 1 Benzenoid 1125 13 14 6.5600 1.3887 1.3956 0.093 Subst 1 Benzenoid 1125 13 20 5.1600 1.1010 1.1025 0.004 Subst 1 Benzenoid 1126 14 21 5.1600 1.1010 1.1015 0.000 Subst 1 Benzenoid 1126 15 22 5.1600 1.1010 1.1014 0.000 Subst 1 Benzenoid 1126 15 16 6.5600 1.3887 1.3956 0.093 Subst 1 Benzenoid 1125 16 23 5.1600 1.1010 1.1025 0.004 Subst 1 Benzenoid 1126 17 18 5.7000 1.4130 1.4188 0.057 O1 0 O-C(sp3) 84 17 24 7.6300 0.9470 0.9486 0.006 O1 0 O-H 91 18 25 4.7400 1.1100 1.1113 0.002 O3 0 H-(O-)C(sp3) 75 18 26 4.7400 1.1100 1.1098 0.000 O3 0 H-(O-)C(sp3) 75 30 35 5.1600 1.1010 1.1021 0.002 Subst 1 Benzenoid 1126 30 31 6.5600 1.3887 1.3934 0.044 Subst 1 Benzenoid 1125 31 36 5.1600 1.1010 1.1021 0.002 Subst 1 Benzenoid 1126 31 32 6.5600 1.3887 1.3932 0.040 Subst 1 Benzenoid 1125 32 37 5.1600 1.1010 1.1022 0.002 Subst 1 Benzenoid 1126 33 38 4.7400 1.1100 1.1112 0.002 O3 0 H-(O-)C(sp3) 75 33 34 4.4900 1.5177 1.5389 0.578 O2 0 (O-)C(sp3)-C(sp3) 61 33 39 4.7400 1.1100 1.1108 0.001 O3 0 H-(O-)C(sp3) 75 34 41 4.7400 1.1120 1.1131 0.002 O1 0 H-C(sp3) 80 34 40 4.7400 1.1120 1.1133 0.002 O1 0 H-C(sp3) 80 ANGLES, BEND AND STRETCH BEND ENERGIES 83 Bend interactions present -------------------------------------- Atom Numbers Force Consts Angle Energy (kJ/mol) KBnd1 KSBnd Ideal Actual EBnd ESBnd Select Alts Comments FF Line 5 1 8 0.125 0.000 76.352 75.659 0.006 0.000 Subst 17 Heck Palladium OPT 1864 5 1 4 0.111 0.000 170.197 171.126 0.009 0.000 Subst 17 Heck Palladium OPT 1861 8 1 4 0.202 0.000 94.075 95.471 0.035 0.000 Subst 17 Heck Palladium OPT 1860 5 1 2 0.489 0.000 98.360 96.511 0.157 0.000 Subst 17 Heck Palladium OPT 1863 8 1 2 0.115 0.000 174.044 172.012 0.045 0.000 Subst 17 Heck Palladium OPT 1862 4 1 2 4.129 0.000 91.223 92.348 0.472 0.000 Subst 17 Heck Palladium OPT 1865 1 2 28 0.123 0.000 105.172 96.057 1.065 0.000 Subst 17 Heck Palladium OPT 1875 1 2 3 0.171 0.000 83.081 91.264 0.933 0.000 Subst 17 Heck Palladium OPT 1874 28 2 3 0.490 0.080 120.500 120.068 0.008 -0.001 O1 0 C(sp2)*C(sp2)-H 224 1 2 29 0.123 0.000 105.172 91.972 2.359 0.000 Subst 17 Heck Palladium OPT 1875 28 2 29 0.450 0.000 119.000 118.525 0.009 0.000 O1 0 H-C(sp2)-H 227 3 2 29 0.490 0.080 120.500 120.546 0.000 0.000 O1 0 C(sp2)*C(sp2)-H 224 2 3 18 0.653 0.130 118.929 119.861 0.051 0.011 Subst 17 Heck Palladium OPT 1873 2 3 27 0.406 0.080 117.632 117.058 0.012 -0.001 Subst 17 Heck Palladium OPT 1872 18 3 27 0.490 0.080 117.500 119.039 0.104 0.012 O1 0 C-C(sp2)-H 212 2 3 4 0.116 0.000 114.852 115.332 0.002 0.000 Subst 17 Heck Palladium OPT 1869 18 3 4 0.112 0.000 98.558 91.026 0.645 0.000 Subst 17 Heck Palladium OPT 1871 27 3 4 0.269 0.000 90.582 83.396 1.408 0.000 Subst 17 Heck Palladium OPT 1870 1 4 3 0.115 0.000 69.534 61.039 0.854 0.000 Subst 17 Heck Palladium OPT 1866 1 4 15 0.858 0.130 115.879 112.589 0.891 -2.046 Subst 17 Heck Palladium OPT 1867 3 4 15 0.177 0.000 112.298 119.980 0.859 0.000 Subst 17 Heck Palladium OPT 1868 1 4 14 0.858 0.130 115.879 113.729 0.375 -1.334 Subst 17 Heck Palladium OPT 1867 3 4 14 0.177 0.000 112.298 112.526 0.001 0.000 Subst 17 Heck Palladium OPT 1868 15 4 14 0.760 0.130 121.700 121.692 0.000 -0.000 Subst 1 Benzenoid 1130 1 5 6 0.118 0.000 113.120 113.467 0.001 0.000 Subst 19 Palladium oxazoline OPT 1926 1 5 34 0.108 0.000 139.087 137.622 0.022 0.000 Subst 19 Palladium oxazoline OPT 1927 6 5 34 0.630 0.000 119.900 108.910 8.106 0.000 O2 0 C(sp2)-N-C 302 5 6 11 0.500 0.130 120.000 113.538 2.092 -0.045 A3 0 -C(sp2)-, WCS (CU) 412 5 6 7 0.500 0.130 120.000 120.858 0.033 -0.003 A3 0 -C(sp2)-, WCS (CU) 412 11 6 7 0.600 0.130 120.000 125.601 1.593 0.037 O3 0 C(sp2)*C(sp2)-O 251 6 7 30 0.760 0.130 121.700 123.239 0.162 0.014 Subst 1 Benzenoid 1131 6 7 8 0.500 0.130 120.000 113.990 1.799 -0.031 A3 0 -C(sp2)-, WCS (CU) 412 30 7 8 0.500 0.130 124.000 122.770 0.071 -0.022 Subst 14 Pyridinoid 1817 1 8 7 0.342 0.000 120.763 116.021 0.753 0.000 Subst 18 Palladium pyridine OPT 1918 1 8 9 0.342 0.000 120.763 126.061 0.816 0.000 Subst 18 Palladium pyridine OPT 1918 7 8 9 0.500 0.000 115.000 117.918 0.374 0.000 Subst 14 Pyridinoid 1816 8 9 32 0.500 0.130 124.000 122.782 0.069 -0.022 Subst 14 Pyridinoid 1817 8 9 10 0.540 0.080 117.000 117.255 0.003 0.001 O2 0 H-C(sp2)-N 283 32 9 10 0.490 0.080 120.000 119.963 0.000 -0.000 Subst 1 Benzenoid 1133 6 11 33 0.770 0.000 110.800 108.267 0.469 0.000 O3 0 C-O-C(sp2) 253 16 12 19 0.490 0.080 120.000 119.787 0.002 -0.002 Subst 1 Benzenoid 1133 16 12 13 0.760 0.130 121.700 120.421 0.116 -0.032 Subst 1 Benzenoid 1130 19 12 13 0.490 0.080 120.000 119.789 0.002 -0.002 Subst 1 Benzenoid 1133 12 13 14 0.760 0.130 121.700 119.960 0.216 -0.038 Subst 1 Benzenoid 1130 12 13 20 0.490 0.080 120.000 120.029 0.000 0.000 Subst 1 Benzenoid 1133 14 13 20 0.490 0.080 120.000 120.010 0.000 0.000 Subst 1 Benzenoid 1133 4 14 13 0.760 0.130 121.700 118.974 0.538 -0.042 Subst 1 Benzenoid 1130 4 14 21 0.490 0.080 120.000 120.265 0.003 0.001 Subst 1 Benzenoid 1133 13 14 21 0.490 0.080 120.000 120.761 0.026 0.005 Subst 1 Benzenoid 1133 4 15 22 0.490 0.080 120.000 120.356 0.006 0.002 Subst 1 Benzenoid 1133 4 15 16 0.760 0.130 121.700 118.958 0.544 -0.047 Subst 1 Benzenoid 1130 22 15 16 0.490 0.080 120.000 120.686 0.021 0.004 Subst 1 Benzenoid 1133 12 16 15 0.760 0.130 121.700 119.950 0.219 -0.038 Subst 1 Benzenoid 1130 12 16 23 0.490 0.080 120.000 120.037 0.000 0.000 Subst 1 Benzenoid 1133 15 16 23 0.490 0.080 120.000 120.012 0.000 0.000 Subst 1 Benzenoid 1133 18 17 24 0.750 0.000 106.800 108.656 0.231 0.000 O1 0 C(sp3)-O-H 242 3 18 17 0.700 0.130 107.000 108.365 0.117 0.025 O2 0 C(sp2)-C-O 249 3 18 25 0.550 0.080 109.310 111.580 0.252 0.017 O1 0 C(sp2)-C(H)-H 215 17 18 25 0.820 0.080 108.900 110.022 0.093 0.007 O1 0 H-C(H)-O 239 3 18 26 0.550 0.080 109.310 110.840 0.116 0.010 O1 0 C(sp2)-C(H)-H 215 17 18 26 0.820 0.080 108.900 108.446 0.016 -0.002 O1 0 H-C(H)-O 239 25 18 26 0.550 0.000 107.600 107.544 0.000 0.000 O1 0 H-C-H 174 7 30 35 0.490 0.080 120.000 120.854 0.032 0.007 Subst 1 Benzenoid 1133 7 30 31 0.760 0.130 121.700 118.957 0.545 -0.048 Subst 1 Benzenoid 1130 35 30 31 0.490 0.080 120.000 120.188 0.002 0.001 Subst 1 Benzenoid 1133 30 31 36 0.490 0.080 120.000 120.717 0.023 0.004 Subst 1 Benzenoid 1133 30 31 32 0.760 0.130 121.700 118.578 0.709 -0.040 Subst 1 Benzenoid 1130 36 31 32 0.490 0.080 120.000 120.705 0.022 0.003 Subst 1 Benzenoid 1133 9 32 31 0.760 0.130 121.700 118.995 0.529 -0.041 Subst 1 Benzenoid 1130 9 32 37 0.490 0.080 120.000 120.481 0.010 0.003 Subst 1 Benzenoid 1133 31 32 37 0.490 0.080 120.000 120.524 0.012 0.003 Subst 1 Benzenoid 1133 11 33 38 0.820 0.080 108.900 109.567 0.033 0.009 O1 0 H-C(H)-O 239 11 33 34 0.830 0.130 107.900 105.139 0.603 -0.139 O1 0 C-C(H2)-O 235 38 33 34 0.590 0.080 109.310 111.579 0.270 0.043 O1 0 C-C(H)-H 179 11 33 39 0.820 0.080 108.900 109.964 0.084 0.015 O1 0 H-C(H)-O 239 38 33 39 0.550 0.000 107.600 108.551 0.045 0.000 O1 0 H-C-H 174 34 33 39 0.590 0.080 109.310 111.993 0.375 0.050 O1 0 C-C(H)-H 179 5 34 33 0.750 0.130 111.800 104.006 4.649 -0.181 O2 0 C-C(H2)-N(sp2) 270 5 34 41 0.760 0.080 111.000 111.556 0.021 -0.001 O2 0 H-C-N(sp2) 273 33 34 41 0.590 0.080 109.310 110.986 0.148 0.031 O1 0 C-C(H)-H 179 5 34 40 0.760 0.080 111.000 111.280 0.005 -0.001 O2 0 H-C-N(sp2) 273 33 34 40 0.590 0.080 109.310 110.859 0.127 0.029 O1 0 C-C(H)-H 179 41 34 40 0.550 0.000 107.600 108.162 0.016 0.000 O1 0 H-C-H 174 BEND-BEND ANGLES AND ENERGIES 61 Bend-bend interactions present -------------------------------------- Atom Numbers Force Const Angles Energy (kJ/mol) First entry is the central atom KBBnd Ideal1 Actual1 Ideal2 Actual2 EBBnd 2 28 3 3 29 0.0900 120.5000 120.0680 120.5000 120.5458 0.000 3 2 18 2 27 0.0720 122.3000 119.8611 120.0000 117.0579 -0.047 3 2 18 18 27 0.0720 122.3000 119.8611 117.5000 119.0392 0.025 3 2 27 18 27 0.0900 120.0000 117.0579 117.5000 119.0392 0.037 9 8 32 8 10 0.0720 125.0000 122.7815 117.0000 117.2552 0.004 9 8 32 32 10 0.0720 125.0000 122.7815 120.0000 119.9632 -0.001 9 8 10 32 10 0.0900 117.0000 117.2552 120.0000 119.9632 0.000 12 16 19 16 13 0.0720 120.0000 119.7866 122.3000 120.4208 -0.003 12 16 19 19 13 0.0900 120.0000 119.7866 120.0000 119.7895 -0.000 12 16 13 19 13 0.0720 122.3000 120.4208 120.0000 119.7895 -0.003 13 12 14 12 20 0.0720 122.3000 119.9602 120.0000 120.0285 0.000 13 12 14 14 20 0.0720 122.3000 119.9602 120.0000 120.0102 0.000 13 12 20 14 20 0.0900 120.0000 120.0285 120.0000 120.0102 -0.000 14 4 13 4 21 0.0720 122.3000 118.9741 120.0000 120.2651 0.006 14 4 13 13 21 0.0720 122.3000 118.9741 120.0000 120.7608 0.017 14 4 21 13 21 0.0900 120.0000 120.2651 120.0000 120.7608 -0.002 15 4 22 4 16 0.0720 120.0000 120.3560 122.3000 118.9582 0.008 15 4 22 22 16 0.0900 120.0000 120.3560 120.0000 120.6857 -0.002 15 4 16 22 16 0.0720 122.3000 118.9582 120.0000 120.6857 0.015 16 12 15 12 23 0.0720 122.3000 119.9501 120.0000 120.0369 0.001 16 12 15 15 23 0.0720 122.3000 119.9501 120.0000 120.0118 0.000 16 12 23 15 23 0.0900 120.0000 120.0369 120.0000 120.0118 -0.000 18 3 17 3 25 0.0720 107.0000 108.3651 109.3100 111.5801 -0.020 18 3 17 17 25 0.0720 107.0000 108.3651 108.9000 110.0219 -0.010 18 3 17 3 26 0.0720 107.0000 108.3651 109.3100 110.8405 -0.014 18 3 17 17 26 0.0720 107.0000 108.3651 108.9000 108.4458 0.004 18 3 25 17 25 0.0900 109.3100 111.5801 108.9000 110.0219 -0.021 18 3 25 3 26 0.0900 109.3100 111.5801 109.3100 110.8405 -0.029 18 3 25 17 26 0.0900 109.3100 111.5801 108.9000 108.4458 0.009 18 17 25 3 26 0.0900 108.9000 110.0219 109.3100 110.8405 -0.014 18 17 25 17 26 0.0900 108.9000 110.0219 108.9000 108.4458 0.004 18 3 26 17 26 0.0900 109.3100 110.8405 108.9000 108.4458 0.006 30 7 35 7 31 0.0720 120.0000 120.8544 122.3000 118.9574 0.019 30 7 35 35 31 0.0900 120.0000 120.8544 120.0000 120.1882 -0.001 30 7 31 35 31 0.0720 122.3000 118.9574 120.0000 120.1882 0.004 31 30 36 30 32 0.0720 120.0000 120.7170 122.3000 118.5783 0.018 31 30 36 36 32 0.0900 120.0000 120.7170 120.0000 120.7047 -0.004 31 30 32 36 32 0.0720 122.3000 118.5783 120.0000 120.7047 0.017 32 9 31 9 37 0.0720 122.3000 118.9948 120.0000 120.4812 0.011 32 9 31 31 37 0.0720 122.3000 118.9948 120.0000 120.5239 0.011 32 9 37 31 37 0.0900 120.0000 120.4812 120.0000 120.5239 -0.002 33 11 38 11 34 0.0720 108.9000 109.5666 107.9000 105.1392 0.012 33 11 38 38 34 0.0900 108.9000 109.5666 109.3100 111.5788 -0.012 33 11 38 11 39 0.0900 108.9000 109.5666 108.9000 109.9642 -0.006 33 11 38 34 39 0.0900 108.9000 109.5666 109.3100 111.9933 -0.015 33 11 34 38 34 0.0720 107.9000 105.1392 109.3100 111.5788 0.041 33 11 34 11 39 0.0720 107.9000 105.1392 108.9000 109.9642 0.019 33 11 34 34 39 0.0720 107.9000 105.1392 109.3100 111.9933 0.049 33 38 34 11 39 0.0900 109.3100 111.5788 108.9000 109.9642 -0.020 33 38 34 34 39 0.0900 109.3100 111.5788 109.3100 111.9933 -0.050 33 11 39 34 39 0.0900 108.9000 109.9642 109.3100 111.9933 -0.024 34 5 33 5 41 0.0720 111.8000 104.0060 111.0000 111.5556 0.029 34 5 33 33 41 0.0720 111.8000 104.0060 109.3100 110.9856 0.086 34 5 33 5 40 0.0720 111.8000 104.0060 111.0000 111.2799 0.014 34 5 33 33 40 0.0720 111.8000 104.0060 109.3100 110.8589 0.080 34 5 41 33 41 0.0900 111.0000 111.5556 109.3100 110.9856 -0.008 34 5 41 5 40 0.0900 111.0000 111.5556 111.0000 111.2799 -0.001 34 5 41 33 40 0.0900 111.0000 111.5556 109.3100 110.8589 -0.007 34 33 41 5 40 0.0900 109.3100 110.9856 111.0000 111.2799 -0.004 34 33 41 33 40 0.0900 109.3100 110.9856 109.3100 110.8589 -0.021 34 5 40 33 40 0.0900 111.0000 111.2799 109.3100 110.8589 -0.004 DIHEDRAL ANGLES AND TORSIONAL ENERGIES 125 Proper Torsion interactions present -------------------------------------- Atom Numbers Force Consts Angle Energy V1 V2 V3 kJ/mol Select Alts Comments FF Line 1 5 6 11 0.000 6.013 0.000 179.8 0.000 Subst 19 Palladium oxazoline OPT 1928 1 5 6 7 0.000 10.249 0.000 0.5 0.003 Subst 19 Palladium oxazoline OPT 1929 1 5 34 33 0.000 0.000 0.089 178.1 0.001 Subst 19 Palladium oxazoline OPT 1930 1 5 34 41 0.000 0.000 0.100 58.4 0.001 Subst 19 Palladium oxazoline OPT 1931 1 5 34 40 0.000 0.000 0.100 -62.5 0.002 Subst 19 Palladium oxazoline OPT 1931 1 8 7 6 0.000 3.323 0.000 -0.4 0.001 Subst 18 Palladium pyridine OPT 1920 1 8 7 30 0.000 3.323 0.000 179.7 0.000 Subst 18 Palladium pyridine OPT 1920 1 8 9 32 0.000 3.323 0.000 -179.7 0.000 Subst 18 Palladium pyridine OPT 1920 1 8 9 10 0.000 0.144 0.000 0.4 0.000 Subst 18 Palladium pyridine OPT 1919 1 4 3 2 0.000 0.057 0.000 1.1 0.000 Subst 17 Heck Palladium OPT 1897 1 4 3 18 0.000 0.000 -0.111 -122.9 -0.462 Subst 17 Heck Palladium OPT 1899 1 4 3 27 0.000 0.000 -0.318 117.9 -1.327 Subst 17 Heck Palladium OPT 1898 1 4 15 22 0.000 6.133 0.000 37.3 9.405 Subst 1 Benzenoid 1146 1 4 15 16 0.000 6.133 0.000 -142.7 9.443 Subst 1 Benzenoid 1146 1 4 14 13 0.000 6.133 0.000 142.3 9.608 Subst 1 Benzenoid 1146 1 4 14 21 0.000 6.133 0.000 -37.8 9.624 Subst 1 Benzenoid 1146 1 2 3 4 0.000 0.130 0.000 -1.2 0.000 Subst 17 Heck Palladium OPT 1903 2 1 5 6 0.000 8.000 0.000 -178.9 0.012 Subst 17 Heck Palladium OPT 1880 2 1 5 34 0.000 8.000 0.000 0.7 0.006 Subst 17 Heck Palladium OPT 1880 2 1 8 7 0.000 0.000 0.000 12.1 0.000 Subst 17 Heck Palladium OPT 1879 2 1 8 9 0.000 0.000 0.000 -168.0 0.000 Subst 17 Heck Palladium OPT 1879 2 1 4 3 0.000 -0.075 0.000 -0.7 -0.000 Subst 17 Heck Palladium OPT 1886 2 3 18 25 0.000 0.000 -0.090 -39.1 -0.102 O1 0 H-C-C(sp2)*C(sp2) 471 2 3 18 26 0.000 0.000 -0.090 -159.0 -0.103 O1 0 H-C-C(sp2)*C(sp2) 471 2 3 4 15 0.000 0.000 0.343 101.9 1.138 Subst 17 Heck Palladium OPT 1900 2 3 4 14 0.000 0.000 0.343 -104.5 1.212 Subst 17 Heck Palladium OPT 1900 3 2 1 5 0.000 0.974 0.000 -179.5 0.000 Subst 17 Heck Palladium OPT 1889 3 2 1 8 0.000 0.000 0.000 169.2 0.000 Subst 17 Heck Palladium OPT 1888 3 2 1 4 0.000 0.167 0.000 1.0 0.000 Subst 17 Heck Palladium OPT 1894 3 18 17 24 0.800 0.000 0.090 -79.3 2.072 O3 0 C(sp2)-C-O-H 835 3 4 1 5 0.000 0.000 0.000 -177.4 0.000 Subst 17 Heck Palladium OPT 1883 3 4 1 8 0.000 -0.458 0.000 -179.0 -0.001 Subst 17 Heck Palladium OPT 1882 3 4 15 22 0.000 6.133 0.000 -31.3 6.930 Subst 1 Benzenoid 1146 3 4 15 16 0.000 6.133 0.000 148.8 6.895 Subst 1 Benzenoid 1146 3 4 14 13 0.000 6.133 0.000 -150.7 6.146 Subst 1 Benzenoid 1146 3 4 14 21 0.000 6.133 0.000 29.3 6.132 Subst 1 Benzenoid 1146 4 1 5 6 0.000 0.000 0.000 -2.2 0.000 Subst 17 Heck Palladium OPT 1878 4 1 5 34 0.000 0.000 0.000 177.4 0.000 Subst 17 Heck Palladium OPT 1878 4 1 8 7 0.000 8.000 0.000 -179.8 0.001 Subst 17 Heck Palladium OPT 1877 4 1 8 9 0.000 8.000 0.000 0.2 0.000 Subst 17 Heck Palladium OPT 1877 4 1 2 28 0.000 0.000 -5.976 121.4 -24.968 Subst 17 Heck Palladium OPT 1895 4 1 2 29 0.000 0.000 -5.976 -119.6 -25.001 Subst 17 Heck Palladium OPT 1895 4 15 16 12 0.000 9.200 0.000 0.9 0.010 Subst 1 Benzenoid 1146 4 15 16 23 0.000 9.200 0.000 -179.5 0.003 Subst 1 Benzenoid 1146 4 14 13 12 0.000 9.200 0.000 -1.0 0.011 Subst 1 Benzenoid 1146 4 14 13 20 0.000 9.200 0.000 179.4 0.004 Subst 1 Benzenoid 1146 5 1 8 7 0.000 2.777 0.000 0.5 0.001 Subst 17 Heck Palladium OPT 1881 5 1 8 9 0.000 2.777 0.000 -179.6 0.001 Subst 17 Heck Palladium OPT 1881 5 1 4 15 0.000 0.000 0.000 69.8 0.000 Subst 17 Heck Palladium OPT 1885 5 1 4 14 0.000 0.000 0.000 -73.8 0.000 Subst 17 Heck Palladium OPT 1885 5 1 2 28 0.000 0.000 6.750 -59.1 0.017 Subst 17 Heck Palladium OPT 1891 5 1 2 29 0.000 0.000 6.750 59.9 0.000 Subst 17 Heck Palladium OPT 1891 5 6 11 33 0.000 1.500 0.000 2.4 0.011 A3 0 *C(sp2)-O- 972 5 6 7 30 0.000 1.250 0.000 179.8 0.000 A3 0 *C(sp2)-C(sp2)* (fg) 947 5 6 7 8 0.000 1.250 0.000 -0.0 0.000 A3 0 *C(sp2)-C(sp2)* (fg) 947 5 34 33 38 0.000 0.000 0.500 -115.1 2.058 O1 0 H-C-C-N(sp2) 676 5 34 33 39 0.000 0.000 0.500 122.9 2.080 O1 0 H-C-C-N(sp2) 676 6 5 1 8 0.000 2.777 0.000 -0.5 0.001 Subst 17 Heck Palladium OPT 1881 6 11 33 38 0.000 0.000 0.530 116.4 2.198 O3 0 H-C-O-C(sp2) 573 6 11 33 34 0.000 0.000 0.400 -3.6 1.659 O3 0 C-C-O-C(sp2) 540 6 11 33 39 0.000 0.000 0.530 -124.3 2.189 O3 0 H-C-O-C(sp2) 573 6 7 30 35 0.000 9.200 0.000 0.2 0.000 Subst 1 Benzenoid 1146 6 7 30 31 0.000 9.200 0.000 -179.8 0.001 Subst 1 Benzenoid 1146 6 7 8 9 0.000 5.000 0.000 179.6 0.001 Subst 14 Pyridinoid 1818 7 6 5 34 0.000 10.000 0.000 -179.3 0.007 A3 0 -C(sp2)=N(sp2)- 978 7 6 11 33 0.000 1.500 0.000 -178.3 0.005 A3 0 *C(sp2)-O- 972 7 30 31 36 0.000 9.200 0.000 180.0 0.000 Subst 1 Benzenoid 1146 7 30 31 32 0.000 9.200 0.000 0.1 0.000 Subst 1 Benzenoid 1146 7 8 9 32 0.000 5.000 0.000 0.2 0.000 Subst 14 Pyridinoid 1818 7 8 9 10 0.000 5.000 0.000 -179.7 0.001 Subst 14 Pyridinoid 1818 8 1 5 34 0.000 2.777 0.000 179.1 0.003 Subst 17 Heck Palladium OPT 1881 8 1 4 15 0.000 0.000 0.000 68.1 0.000 Subst 17 Heck Palladium OPT 1884 8 1 4 14 0.000 0.000 0.000 -75.4 0.000 Subst 17 Heck Palladium OPT 1884 8 1 2 28 0.000 0.000 0.000 -70.4 0.000 Subst 17 Heck Palladium OPT 1890 8 1 2 29 0.000 0.000 0.000 48.6 0.000 Subst 17 Heck Palladium OPT 1890 8 7 6 11 0.000 1.250 0.000 -179.3 0.001 A3 0 *C(sp2)-C(sp2)* (fg) 947 8 7 30 35 0.000 9.200 0.000 -180.0 0.000 Subst 1 Benzenoid 1146 8 7 30 31 0.000 9.200 0.000 0.1 0.000 Subst 1 Benzenoid 1146 8 9 32 31 0.000 9.200 0.000 -0.1 0.000 Subst 1 Benzenoid 1146 8 9 32 37 0.000 9.200 0.000 180.0 0.000 Subst 1 Benzenoid 1146 9 8 7 30 0.000 5.000 0.000 -0.2 0.000 Subst 14 Pyridinoid 1818 9 32 31 30 0.000 9.200 0.000 -0.1 0.000 Subst 1 Benzenoid 1146 9 32 31 36 0.000 9.200 0.000 -180.0 0.000 Subst 1 Benzenoid 1146 10 9 32 31 0.000 9.200 0.000 179.8 0.001 Subst 1 Benzenoid 1146 10 9 32 37 0.000 9.200 0.000 -0.2 0.000 Subst 1 Benzenoid 1146 11 6 5 34 0.000 10.000 0.000 0.1 0.000 A3 0 -C(sp2)=N(sp2)- 978 11 6 7 30 0.000 1.000 0.000 0.5 0.000 M3 0 -C(sp2)-C(sp2)-, WCS (CU) 946 11 33 34 41 0.000 0.000 0.300 123.6 1.244 O1 0 H-C-C-O 568 11 33 34 40 0.000 0.000 0.300 -116.1 1.242 O1 0 H-C-C-O 568 12 16 15 22 0.000 9.200 0.000 -179.0 0.012 Subst 1 Benzenoid 1146 12 13 14 21 0.000 9.200 0.000 179.1 0.010 Subst 1 Benzenoid 1146 13 12 16 15 0.000 9.200 0.000 0.5 0.003 Subst 1 Benzenoid 1146 13 12 16 23 0.000 9.200 0.000 -179.1 0.009 Subst 1 Benzenoid 1146 13 14 4 15 0.000 6.133 0.000 2.4 0.045 Subst 1 Benzenoid 1146 14 4 3 18 0.000 0.000 -0.090 131.5 -0.343 Subst 17 Heck Palladium OPT 1902 14 4 3 27 0.000 0.000 -0.171 12.4 -0.641 Subst 17 Heck Palladium OPT 1901 14 4 15 22 0.000 6.133 0.000 177.5 0.048 Subst 1 Benzenoid 1146 14 4 15 16 0.000 6.133 0.000 -2.4 0.044 Subst 1 Benzenoid 1146 14 13 12 16 0.000 9.200 0.000 -0.5 0.003 Subst 1 Benzenoid 1146 14 13 12 19 0.000 9.200 0.000 -179.8 0.000 Subst 1 Benzenoid 1146 15 4 3 18 0.000 0.000 -0.090 -22.1 -0.263 Subst 17 Heck Palladium OPT 1902 15 4 3 27 0.000 0.000 -0.171 -141.2 -0.515 Subst 17 Heck Palladium OPT 1901 15 4 14 21 0.000 6.133 0.000 -177.6 0.044 Subst 1 Benzenoid 1146 15 16 12 19 0.000 9.200 0.000 179.8 0.000 Subst 1 Benzenoid 1146 16 12 13 20 0.000 9.200 0.000 179.1 0.009 Subst 1 Benzenoid 1146 18 3 2 28 0.000 10.000 0.000 8.2 0.858 O1 0 C-C=C-H 477 18 3 2 29 0.000 10.000 0.000 -161.0 4.442 O1 0 C-C=C-H 477 19 12 16 23 0.000 9.200 0.000 0.2 0.001 Subst 1 Benzenoid 1146 19 12 13 20 0.000 9.200 0.000 -0.2 0.001 Subst 1 Benzenoid 1146 20 13 14 21 0.000 9.200 0.000 -0.5 0.003 Subst 1 Benzenoid 1146 22 15 16 23 0.000 9.200 0.000 0.6 0.004 Subst 1 Benzenoid 1146 24 17 18 25 0.000 0.000 0.200 42.9 0.157 O1 0 H-C-O-H 838 24 17 18 26 0.000 0.000 0.200 160.3 0.204 O1 0 H-C-O-H 838 25 18 3 27 0.000 0.000 0.580 164.1 0.395 O1 0 H-C-C(sp2)-H 458 26 18 3 27 0.000 0.000 0.580 44.3 0.387 O1 0 H-C-C(sp2)-H 458 27 3 2 28 0.000 11.500 0.000 165.4 3.048 O1 0 H-C=C-H 478 27 3 2 29 0.000 11.500 0.000 -3.8 0.211 O1 0 H-C=C-H 478 30 31 32 37 0.000 9.200 0.000 179.9 0.000 Subst 1 Benzenoid 1146 32 31 30 35 0.000 9.200 0.000 -179.9 0.000 Subst 1 Benzenoid 1146 35 30 31 36 0.000 9.200 0.000 0.0 0.000 Subst 1 Benzenoid 1146 36 31 32 37 0.000 9.200 0.000 -0.0 0.000 Subst 1 Benzenoid 1146 38 33 34 41 0.000 0.000 0.238 4.9 0.979 O1 0 H-C-C-H 445 38 33 34 40 0.000 0.000 0.238 125.2 0.978 O1 0 H-C-C-H 445 39 33 34 41 0.000 0.000 0.238 -117.0 0.990 O1 0 H-C-C-H 445 39 33 34 40 0.000 0.000 0.238 3.3 0.989 O1 0 H-C-C-H 445 11 Improper torsion interactions present 5 6 11 7 0.000 0.050 0.000 -179.3 0.001 O1 0 1022 6 7 30 8 0.000 0.050 0.000 -179.8 0.000 O1 0 1022 8 9 32 10 0.000 0.050 0.000 -179.9 0.000 O1 0 1022 16 12 19 13 0.000 0.050 0.000 -179.4 0.001 O1 0 1022 12 13 14 20 0.000 0.050 0.000 179.6 0.000 O1 0 1022 4 14 13 21 0.000 0.050 0.000 180.0 0.000 O1 0 1022 4 15 22 16 0.000 0.050 0.000 -179.9 0.000 O1 0 1022 12 16 15 23 0.000 0.050 0.000 -179.6 0.000 O1 0 1022 7 30 35 31 0.000 0.050 0.000 -179.9 0.000 O1 0 1022 30 31 36 32 0.000 0.050 0.000 -179.9 0.000 O1 0 1022 9 32 31 37 0.000 0.050 0.000 -179.9 0.000 O1 0 1022 DIHEDRAL ANGLES AND TORSIONAL CROSS-TERMS 125 Torsion interactions present -------------------------------------- Atom Numbers Force Consts Angle Energy K(t-s) K(t-b) K(t-t) kJ/mol 3 18 17 24 0.100 0.000 0.000 -79.3 -0.007 5 34 33 38 0.059 0.000 0.000 -115.1 -0.062 5 34 33 39 0.059 0.000 0.000 122.9 -0.063 6 11 33 38 0.100 0.000 0.000 116.4 -0.078 6 11 33 34 0.100 0.000 0.000 -3.6 -0.078 6 11 33 39 0.100 0.000 0.000 -124.3 -0.078 11 33 34 41 0.059 0.000 0.000 123.6 -0.062 11 33 34 40 0.059 0.000 0.000 -116.1 -0.062 24 17 18 25 0.100 0.000 0.000 42.9 -0.005 24 17 18 26 0.100 0.000 0.000 160.3 -0.007 25 18 3 27 0.270 0.000 0.000 164.1 -0.017 26 18 3 27 0.270 0.000 0.000 44.3 -0.017 38 33 34 41 0.059 0.000 0.000 4.9 -0.062 38 33 34 40 0.059 0.000 0.000 125.2 -0.062 39 33 34 41 0.059 0.000 0.000 -117.0 -0.063 39 33 34 40 0.059 0.000 0.000 3.3 -0.062 NONBONDED DISTANCES AND ENERGIES 650 Nonbonded interactions present -------------------------------- ATOM NUMBERS CONST 1 CONST 2 CHARGE* DISTANCE ENERGY (kJ/mol) EVDW ECHARGE 1 10 3.320 .9099E-01 -0.0006 3.254 -0.420 -0.262 1 11 3.520 .1563 0.0009 4.278 -0.401 0.303 1 12 3.660 .1523 0.0006 5.059 -0.198 0.168 1 13 3.660 .1523 0.0006 4.565 -0.344 0.187 1 16 3.660 .1523 0.0006 4.551 -0.349 0.187 1 17 3.520 .1563 0.0029 4.671 -0.255 0.867 1 18 3.740 .1057 -0.0016 3.522 -0.421 -0.634 1 19 3.320 .8932E-01 -0.0006 6.043 -0.023 -0.141 1 20 3.320 .9099E-01 -0.0006 5.319 -0.050 -0.160 1 21 3.320 .9099E-01 -0.0006 3.384 -0.422 -0.252 1 22 3.320 .9099E-01 -0.0006 3.353 -0.425 -0.254 1 23 3.320 .9099E-01 -0.0006 5.299 -0.051 -0.161 1 24 3.300 .8139E-01 -0.0020 4.721 -0.087 -0.584 1 25 3.320 .9099E-01 0.0000 3.415 -0.418 0.000 1 26 3.320 .9099E-01 0.0000 3.980 -0.249 0.000 1 27 3.320 .9099E-01 -0.0006 3.047 -0.279 -0.280 1 30 3.660 .1523 0.0006 4.428 -0.399 0.192 1 31 3.660 .1523 0.0006 5.028 -0.205 0.169 1 32 3.660 .1523 0.0006 4.532 -0.356 0.188 1 33 3.740 .1057 -0.0009 4.548 -0.270 -0.285 1 35 3.320 .9099E-01 -0.0006 5.167 -0.060 -0.165 1 36 3.320 .8924E-01 -0.0006 6.045 -0.023 -0.141 1 37 3.320 .9099E-01 -0.0006 5.318 -0.050 -0.160 1 38 3.320 .9099E-01 0.0000 5.155 -0.061 0.000 1 39 3.320 .9099E-01 0.0000 5.232 -0.055 0.000 1 40 3.320 .9099E-01 0.0000 3.693 -0.340 0.000 1 41 3.320 .9099E-01 0.0000 3.672 -0.347 0.000 2 6 3.920 .5600E-01 0.0002 4.435 -0.197 0.049 2 7 3.920 .5600E-01 0.0002 4.964 -0.117 0.053 2 9 3.920 .5600E-01 0.0001 5.261 -0.086 0.027 2 10 3.580 .3347E-01 0.0001 5.155 -0.035 0.024 2 11 3.780 .5748E-01 -0.0001 5.442 -0.059 -0.035 2 12 3.920 .5363E-01 -0.0001 6.098 -0.035 -0.020 2 13 3.920 .5600E-01 -0.0001 5.502 -0.067 -0.022 2 14 3.920 .5600E-01 -0.0001 4.144 -0.244 -0.030 2 15 3.920 .5600E-01 -0.0001 4.242 -0.229 -0.029 2 16 3.920 .5600E-01 -0.0001 5.576 -0.062 -0.022 2 17 3.780 .5748E-01 -0.0004 3.155 0.377 -0.186 2 19 3.580 .1599E-01 0.0001 7.115 -0.002 0.017 2 20 3.580 .3027E-01 0.0001 6.219 -0.010 0.020 2 21 3.580 .3347E-01 0.0001 3.989 -0.124 0.031 2 22 3.580 .3347E-01 0.0001 4.163 -0.105 0.030 2 23 3.580 .2858E-01 0.0001 6.331 -0.009 0.020 2 24 3.560 .2993E-01 0.0003 3.028 0.106 0.132 2 25 3.580 .3347E-01 0.0000 2.705 1.283 0.000 2 26 3.580 .3347E-01 0.0000 3.358 -0.129 0.000 2 30 3.920 .4715E-01 -0.0001 6.358 -0.024 -0.019 2 31 3.920 .2785E-01 -0.0001 7.077 -0.008 -0.017 2 32 3.920 .4089E-01 -0.0001 6.600 -0.017 -0.019 2 33 4.000 .3888E-01 0.0001 5.160 -0.074 0.036 2 34 4.000 .3888E-01 0.0002 3.666 -0.116 0.071 2 35 3.580 .1829E-01 0.0001 6.978 -0.003 0.018 2 36 0.000 0.000 0.0001 8.090 0.000 0.015 2 37 3.580 .1184E-01 0.0001 7.355 -0.001 0.017 2 38 3.580 .3347E-01 0.0000 5.674 -0.020 0.000 2 39 3.580 .3347E-01 0.0000 5.723 -0.019 0.000 2 40 3.580 .3347E-01 0.0000 3.610 -0.157 0.000 2 41 3.580 .3347E-01 0.0000 3.572 -0.157 0.000 3 5 3.890 .4907E-01 0.0011 4.305 -0.187 0.366 3 6 3.920 .5600E-01 -0.0010 5.406 -0.074 -0.261 3 7 3.920 .5600E-01 -0.0012 5.608 -0.060 -0.303 3 8 3.890 .4907E-01 0.0011 4.646 -0.137 0.339 3 9 3.920 .5600E-01 -0.0006 5.303 -0.082 -0.170 3 10 3.580 .3347E-01 -0.0006 4.927 -0.045 -0.161 3 11 3.780 .4307E-01 0.0009 6.559 -0.015 0.184 3 12 3.920 .5600E-01 0.0006 5.098 -0.102 0.156 3 13 3.920 .5600E-01 0.0006 4.545 -0.178 0.175 3 16 3.920 .5600E-01 0.0006 4.633 -0.164 0.172 3 19 3.580 .3209E-01 -0.0006 6.095 -0.012 -0.130 3 20 3.580 .3347E-01 -0.0006 5.285 -0.030 -0.150 3 21 3.580 .3347E-01 -0.0006 3.259 -0.089 -0.244 3 22 3.580 .3347E-01 -0.0006 3.467 -0.151 -0.229 3 23 3.580 .3347E-01 -0.0006 5.415 -0.026 -0.147 3 24 3.560 .2993E-01 -0.0019 2.684 1.178 -0.959 3 30 3.920 .3137E-01 0.0006 6.951 -0.009 0.114 3 31 3.920 .1768E-01 0.0006 7.427 -0.004 0.107 3 32 3.920 .3829E-01 0.0006 6.697 -0.014 0.119 3 33 4.000 .3104E-01 -0.0009 6.454 -0.016 -0.187 3 34 4.000 .3888E-01 -0.0012 5.006 -0.086 -0.333 3 35 3.580 .5533E-02 -0.0006 7.705 -0.001 -0.103 3 36 0.000 0.000 -0.0006 8.440 0.000 -0.094 3 37 3.580 .1282E-01 -0.0006 7.299 -0.002 -0.109 3 38 3.580 .1830E-01 0.0000 6.978 -0.003 0.000 3 39 3.580 .1719E-01 0.0000 7.044 -0.003 0.000 3 40 3.580 .3347E-01 0.0000 4.977 -0.042 0.000 3 41 3.580 .3347E-01 0.0000 4.935 -0.044 0.000 4 6 3.920 .5600E-01 0.0023 5.300 -0.082 0.598 4 7 3.920 .5600E-01 0.0027 4.824 -0.135 0.789 4 9 3.920 .5600E-01 0.0015 3.563 -0.145 0.568 4 10 3.580 .3347E-01 0.0013 2.857 0.566 0.624 4 11 3.780 .4067E-01 -0.0020 6.647 -0.013 -0.408 4 12 3.920 .5600E-01 -0.0013 2.769 4.744 -0.644 4 17 3.780 .5748E-01 -0.0061 4.250 -0.207 -1.996 4 19 3.580 .3347E-01 0.0013 3.786 -0.146 0.471 4 20 3.580 .3347E-01 0.0013 3.326 -0.119 0.536 4 23 3.580 .3347E-01 0.0013 3.327 -0.119 0.536 4 24 3.560 .2993E-01 0.0042 4.780 -0.046 1.208 4 25 3.580 .3347E-01 0.0000 3.163 -0.022 0.000 4 26 3.580 .3347E-01 0.0000 2.645 1.697 0.000 4 28 3.580 .3347E-01 0.0013 3.910 -0.133 0.456 4 29 3.580 .3347E-01 0.0013 3.852 -0.139 0.463 4 30 3.920 .5600E-01 -0.0013 5.912 -0.044 -0.302 4 31 3.920 .5600E-01 -0.0013 5.943 -0.043 -0.300 4 32 3.920 .5600E-01 -0.0013 4.896 -0.126 -0.364 4 33 4.000 .1962E-01 0.0020 7.062 -0.006 0.384 4 34 4.000 .3888E-01 0.0027 5.921 -0.034 0.631 4 35 3.580 .2043E-01 0.0013 6.849 -0.004 0.260 4 36 3.580 .1971E-01 0.0013 6.893 -0.004 0.259 4 37 3.580 .3347E-01 0.0013 5.265 -0.031 0.339 4 38 3.580 .6577E-02 0.0000 7.648 -0.001 0.000 4 39 3.580 .5012E-02 0.0000 7.733 -0.000 0.000 4 40 3.580 .3179E-01 0.0000 6.115 -0.012 0.000 4 41 3.580 .3208E-01 0.0000 6.096 -0.012 0.000 5 9 3.890 .4907E-01 -0.0008 4.066 -0.219 -0.269 5 10 3.550 .2933E-01 -0.0007 4.598 -0.054 -0.210 5 12 3.890 .2406E-01 0.0007 7.090 -0.006 0.136 5 13 3.890 .3618E-01 0.0007 6.584 -0.014 0.146 5 14 3.890 .4907E-01 0.0007 5.402 -0.062 0.179 5 15 3.890 .4907E-01 0.0007 5.375 -0.064 0.179 5 16 3.890 .3670E-01 0.0007 6.562 -0.015 0.147 5 17 3.750 .4653E-01 0.0033 6.175 -0.022 0.743 5 18 3.970 .3407E-01 -0.0018 5.280 -0.055 -0.479 5 19 0.000 0.000 -0.0007 8.029 0.000 -0.120 5 20 3.550 .1206E-01 -0.0007 7.245 -0.002 -0.133 5 21 3.550 .2933E-01 -0.0007 5.274 -0.025 -0.183 5 22 3.550 .2933E-01 -0.0007 5.226 -0.027 -0.185 5 23 3.550 .1259E-01 -0.0007 7.210 -0.002 -0.134 5 24 3.530 .2623E-01 -0.0022 5.923 -0.011 -0.527 5 25 3.550 .2933E-01 0.0000 4.996 -0.035 0.000 5 26 3.550 .2933E-01 0.0000 5.946 -0.012 0.000 5 27 3.550 .2933E-01 -0.0007 4.846 -0.041 -0.199 5 28 3.550 .2933E-01 -0.0007 3.072 0.041 -0.314 5 29 3.550 .2933E-01 -0.0007 3.024 0.099 -0.319 5 30 3.890 .4907E-01 0.0007 3.741 -0.216 0.258 5 31 3.890 .4907E-01 0.0007 4.859 -0.110 0.199 5 32 3.890 .4907E-01 0.0007 4.987 -0.096 0.193 5 35 3.550 .2933E-01 -0.0007 4.083 -0.096 -0.236 5 36 3.550 .2933E-01 -0.0007 5.778 -0.015 -0.167 5 37 3.550 .2933E-01 -0.0007 5.967 -0.012 -0.162 5 38 3.550 .2933E-01 0.0000 3.022 0.101 0.000 5 39 3.550 .2933E-01 0.0000 3.077 0.035 0.000 6 9 3.920 .5600E-01 0.0007 3.624 -0.189 0.271 6 10 3.580 .3347E-01 0.0006 4.398 -0.081 0.197 6 12 3.920 .2076E-01 -0.0006 7.323 -0.005 -0.118 6 13 3.920 .3290E-01 -0.0006 6.896 -0.010 -0.125 6 14 3.920 .5600E-01 -0.0006 5.884 -0.045 -0.147 6 15 3.920 .5600E-01 -0.0006 5.819 -0.049 -0.149 6 16 3.920 .3445E-01 -0.0006 6.839 -0.011 -0.126 6 17 3.780 .2036E-01 -0.0030 7.354 -0.004 -0.559 6 18 4.000 .3310E-01 0.0016 6.337 -0.020 0.358 6 19 0.000 0.000 0.0006 8.179 0.000 0.106 6 20 3.580 .9112E-02 0.0006 7.508 -0.001 0.115 6 21 3.580 .3347E-01 0.0006 5.818 -0.017 0.149 6 22 3.580 .3347E-01 0.0006 5.703 -0.019 0.152 6 23 3.580 .1071E-01 0.0006 7.419 -0.001 0.117 6 24 3.560 .1372E-01 0.0020 7.153 -0.002 0.391 6 25 3.580 .3347E-01 0.0000 5.992 -0.014 0.000 6 26 3.580 .1971E-01 0.0000 6.893 -0.004 0.000 6 27 3.580 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-0.001 0.069 22 36 3.240 .1049E-01 0.0004 7.022 -0.001 0.069 22 37 3.240 .2000E-01 0.0004 5.443 -0.008 0.090 22 38 3.240 .2677E-02 0.0000 7.762 -0.000 0.000 22 40 3.240 .1207E-01 0.0000 6.863 -0.001 0.000 22 41 3.240 .1716E-01 0.0000 6.323 -0.003 0.000 23 24 3.220 .1075E-01 0.0011 6.869 -0.001 0.230 23 25 3.240 .2000E-01 0.0000 4.883 -0.016 0.000 23 26 3.240 .2000E-01 0.0000 4.305 -0.032 0.000 23 27 3.240 .2000E-01 0.0004 5.636 -0.007 0.086 23 28 3.240 .1473E-01 0.0004 6.586 -0.002 0.074 23 29 3.240 .1040E-01 0.0004 7.032 -0.001 0.069 23 30 3.580 .1561E-01 -0.0004 7.137 -0.002 -0.068 23 31 3.580 .2397E-01 -0.0004 6.629 -0.006 -0.074 23 32 3.580 .3347E-01 -0.0004 5.356 -0.028 -0.091 23 33 0.000 0.000 0.0005 9.408 0.000 0.079 23 34 0.000 0.000 0.0007 8.516 0.000 0.120 23 35 0.000 0.000 0.0004 8.117 0.000 0.060 23 36 3.240 .7380E-02 0.0004 7.326 -0.001 0.067 23 37 3.240 .2000E-01 0.0004 5.203 -0.011 0.094 24 25 3.220 .1789E-01 0.0000 2.183 2.298 0.000 24 26 3.220 .1789E-01 0.0000 2.754 0.050 0.000 24 27 3.220 .1789E-01 0.0011 3.290 -0.083 0.479 24 28 3.220 .1789E-01 0.0011 2.865 -0.022 0.550 24 29 3.220 .1789E-01 0.0011 3.794 -0.053 0.416 24 30 0.000 0.000 -0.0011 8.989 0.000 -0.175 24 31 0.000 0.000 -0.0011 9.589 0.000 -0.164 24 32 0.000 0.000 -0.0011 8.949 0.000 -0.176 24 33 3.640 .4255E-02 0.0017 7.633 -0.000 0.314 24 34 3.640 .1942E-01 0.0024 6.152 -0.008 0.537 24 35 0.000 0.000 0.0011 9.638 0.000 0.164 24 36 0.000 0.000 0.0011 10.593 0.000 0.149 24 37 0.000 0.000 0.0011 9.567 0.000 0.165 24 38 3.220 .1303E-02 0.0000 7.871 -0.000 0.000 24 40 3.220 .1667E-01 0.0000 6.158 -0.003 0.000 24 41 3.220 .1789E-01 0.0000 5.639 -0.006 0.000 25 27 3.240 .2000E-01 0.0000 2.998 -0.068 0.000 25 28 3.240 .2000E-01 0.0000 2.541 0.450 0.000 25 29 3.240 .2000E-01 0.0000 3.712 -0.067 0.000 25 30 3.580 .1099E-01 0.0000 7.403 -0.001 0.000 25 31 3.580 .3347E-02 0.0000 7.823 -0.000 0.000 25 32 3.580 .1650E-01 0.0000 7.085 -0.003 0.000 25 33 3.560 .1220E-01 0.0000 7.010 -0.002 0.000 25 34 3.560 .2300E-01 0.0000 5.667 -0.013 0.000 25 37 3.240 .4081E-02 0.0000 7.635 -0.000 0.000 25 38 3.240 .7980E-02 0.0000 7.268 -0.001 0.000 25 39 3.240 .2308E-02 0.0000 7.795 -0.000 0.000 25 40 3.240 .2000E-01 0.0000 5.949 -0.005 0.000 25 41 3.240 .2000E-01 0.0000 5.291 -0.010 0.000 26 27 3.240 .2000E-01 0.0000 2.466 0.693 0.000 26 28 3.240 .2000E-01 0.0000 3.655 -0.071 0.000 26 29 3.240 .2000E-01 0.0000 4.206 -0.037 0.000 26 32 3.580 .1256E-01 0.0000 7.314 -0.002 0.000 26 34 3.560 .1499E-01 0.0000 6.764 -0.003 0.000 26 37 3.240 .3250E-02 0.0000 7.710 -0.000 0.000 26 40 3.240 .1166E-01 0.0000 6.904 -0.001 0.000 26 41 3.240 .1500E-01 0.0000 6.558 -0.002 0.000 27 28 3.240 .2000E-01 0.0004 2.976 -0.062 0.164 27 29 3.240 .2000E-01 0.0004 2.400 0.985 0.203 27 30 3.580 .1225E-01 -0.0004 7.331 -0.002 -0.066 27 31 3.580 .5003E-02 -0.0004 7.734 -0.000 -0.063 27 32 3.580 .1894E-01 -0.0004 6.939 -0.003 -0.070 27 33 3.560 .1239E-01 0.0005 6.994 -0.002 0.106 27 34 3.560 .2300E-01 0.0007 5.561 -0.015 0.184 27 35 0.000 0.000 0.0004 8.111 0.000 0.060 27 36 0.000 0.000 0.0004 8.735 0.000 0.056 27 37 3.240 .5734E-02 0.0004 7.481 -0.000 0.065 27 38 3.240 .4282E-02 0.0000 7.616 -0.000 0.000 27 39 3.240 .5679E-02 0.0000 7.487 -0.000 0.000 27 40 3.240 .2000E-01 0.0000 5.388 -0.009 0.000 27 41 3.240 .2000E-01 0.0000 5.617 -0.007 0.000 28 30 3.580 .2761E-01 -0.0004 6.395 -0.008 -0.076 28 31 3.580 .1450E-01 -0.0004 7.202 -0.002 -0.068 28 32 3.580 .2074E-01 -0.0004 6.830 -0.004 -0.071 28 33 3.560 .2300E-01 0.0005 4.837 -0.033 0.153 28 34 3.560 .2300E-01 0.0007 3.358 -0.093 0.304 28 35 3.240 .1128E-01 0.0004 6.943 -0.001 0.070 28 36 0.000 0.000 0.0004 8.201 0.000 0.059 28 37 3.240 .4166E-02 0.0004 7.627 -0.000 0.064 28 38 3.240 .2000E-01 0.0000 5.184 -0.011 0.000 28 39 3.240 .2000E-01 0.0000 5.494 -0.008 0.000 28 40 3.240 .2000E-01 0.0000 3.488 -0.083 0.000 28 41 3.240 .2000E-01 0.0000 3.006 -0.070 0.000 29 30 3.580 .2898E-01 -0.0004 6.305 -0.009 -0.077 29 31 3.580 .1621E-01 -0.0004 7.102 -0.003 -0.069 29 32 3.580 .2243E-01 -0.0004 6.725 -0.005 -0.072 29 33 3.560 .2300E-01 0.0005 4.828 -0.033 0.153 29 34 3.560 .2300E-01 0.0007 3.343 -0.090 0.305 29 35 3.240 .1210E-01 0.0004 6.860 -0.001 0.071 29 36 0.000 0.000 0.0004 8.100 0.000 0.060 29 37 3.240 .5324E-02 0.0004 7.520 -0.000 0.065 29 38 3.240 .2000E-01 0.0000 5.464 -0.008 0.000 29 39 3.240 .2000E-01 0.0000 5.233 -0.011 0.000 29 40 3.240 .2000E-01 0.0000 3.034 -0.076 0.000 29 41 3.240 .2000E-01 0.0000 3.448 -0.086 0.000 30 33 4.000 .3888E-01 -0.0005 4.427 -0.148 -0.167 30 34 4.000 .3888E-01 -0.0007 4.792 -0.107 -0.213 30 37 3.580 .3347E-01 -0.0004 3.324 -0.118 -0.147 30 38 3.580 .3347E-01 0.0000 4.921 -0.045 0.000 30 39 3.580 .3347E-01 0.0000 4.974 -0.042 0.000 30 40 3.580 .3347E-01 0.0000 5.418 -0.026 0.000 30 41 3.580 .3347E-01 0.0000 5.464 -0.025 0.000 31 33 4.000 .3888E-01 -0.0005 5.802 -0.038 -0.128 31 34 4.000 .3811E-01 -0.0007 6.046 -0.030 -0.169 31 38 3.580 .2920E-01 0.0000 6.291 -0.009 0.000 31 39 3.580 .2830E-01 0.0000 6.350 -0.009 0.000 31 40 3.580 .2378E-01 0.0000 6.641 -0.005 0.000 31 41 3.580 .2305E-01 0.0000 6.687 -0.005 0.000 32 33 4.000 .3156E-01 -0.0005 6.425 -0.017 -0.115 32 34 4.000 .3306E-01 -0.0007 6.340 -0.019 -0.161 32 35 3.580 .3347E-01 -0.0004 3.322 -0.117 -0.147 32 38 3.580 .1849E-01 0.0000 6.966 -0.003 0.000 32 39 3.580 .1732E-01 0.0000 7.036 -0.003 0.000 32 40 3.580 .1990E-01 0.0000 6.881 -0.004 0.000 32 41 3.580 .1928E-01 0.0000 6.919 -0.003 0.000 33 35 3.560 .2300E-01 0.0005 4.197 -0.068 0.176 33 36 3.560 .1799E-01 0.0005 6.488 -0.005 0.114 33 37 3.560 .7084E-02 0.0005 7.442 -0.001 0.100 34 35 3.560 .2300E-01 0.0007 4.883 -0.031 0.209 34 36 3.560 .1357E-01 0.0007 6.891 -0.002 0.148 34 37 3.560 .8342E-02 0.0007 7.338 -0.001 0.139 35 36 3.240 .2000E-01 0.0004 2.425 0.867 0.201 35 37 3.240 .2000E-01 0.0004 4.176 -0.038 0.117 35 38 3.240 .2000E-01 0.0000 4.608 -0.022 0.000 35 39 3.240 .2000E-01 0.0000 4.646 -0.021 0.000 35 40 3.240 .2000E-01 0.0000 5.521 -0.008 0.000 35 41 3.240 .2000E-01 0.0000 5.573 -0.007 0.000 36 37 3.240 .2000E-01 0.0004 2.429 0.845 0.201 36 38 3.240 .1146E-01 0.0000 6.925 -0.001 0.000 36 39 3.240 .1093E-01 0.0000 6.978 -0.001 0.000 36 40 3.240 .5619E-02 0.0000 7.492 -0.000 0.000 36 41 3.240 .5074E-02 0.0000 7.543 -0.000 0.000 37 38 3.240 .2886E-03 0.0000 7.975 -0.000 0.000 37 40 3.240 .1565E-02 0.0000 7.862 -0.000 0.000 37 41 3.240 .1135E-02 0.0000 7.900 -0.000 0.000 38 40 3.240 .2000E-01 0.0000 2.845 -0.002 0.000 38 41 3.240 .2000E-01 0.0000 2.286 1.716 0.000 39 40 3.240 .2000E-01 0.0000 2.289 1.685 0.000 39 41 3.240 .2000E-01 0.0000 2.811 0.022 0.000 1 TIME: 12:44:51 DATE: 09-Jun-2016 ** MacroModel BatchMin Version 10.8 ****************** * MacroModel. Copyright Schrodinger, LLC. * ** All rights reserved. ****************** * * * * * * * * * * * * * * * * * * * * * * * * * * * * ****************************************************** * * * Input Structure Name: * * aats1bre.mae * * Input Datafile Name: * * aats1bre.mae * * * ******************************* Columbia University ** Allinger MM3 Force Field $Date: 2006/06/08 11:41:50 $ $ $Revision: 1.6 $ N.L. Allinger, JACS, 111, 8551 (1989) Energy Equations in Use: ----------------------- Bond Length - 3: MM3 Anharmonic stretch Bond Angle - 3: MM3 Anharmonic bend Stretch-Bend - 1: Linear in distance and angle, one Ksb Bend-Bend - 1: MM3 Bend-bend Torsion-Stretch - 1: MM3 Stretch-torsion Torsional - 1: 1-3 Fold cosine function Out-of-plane (OPB) - 1: Cosine mimic of harmonic out-of-plane Van der Waals - 3: MM3 Softcut Buckingham 1,4-Van der Waals - 4: multiplier 1.00 1,4-Electrostatics - 4: multiplier 1.00 Electrostatic (chg-chg) - 1: Point charge with constant dielectric Electrostatic (chg-mult)- 0: None Hydrogen-Bonding - 1: Angle-independent 10,12-Lennard Jones Fixed Atoms - 1: Harmonic anchoring Alternative parameter sets selected: Number Label Description Parameter qualifier sets selected: Column Label Description 1 "O" Original MM3 Parameters 1 "M" Modified MM3 Parameters 1 "A" Added parameters 2 "1" High quality parameters 2 "2" Tentative value parameters 2 "3" Low quality parameters Total energy: 113.1601 kJ/mol ( 27.0459 kcal/mol ) Force-field terms: 113.1601 kJ/mol ( 27.0459 kcal/mol ) Stretch: 9.8246 kJ/mol ( 2.3481 kcal/mol ) Bend: 37.4426 kJ/mol ( 8.9490 kcal/mol ) Proper torsion: 41.5264 kJ/mol ( 9.9250 kcal/mol ) Out-of-plane: 0.0023 kJ/mol ( 0.0005 kcal/mol ) Stretch-bend: -3.8144 kJ/mol ( -0.9117 kcal/mol ) Bend-bend: 0.2013 kJ/mol ( 0.0481 kcal/mol ) Torsion-stretch: -0.7858 kJ/mol ( -0.1878 kcal/mol ) Van der Waals: 24.0617 kJ/mol ( 5.7509 kcal/mol ) Electrostatic: 4.7013 kJ/mol ( 1.1236 kcal/mol ) Hydrogen bonding: 0.0000 kJ/mol ( 0.0000 kcal/mol ) Maximum van der Waals distance = 7.0 Angstroms Maximum electrostatic distance = 12.0 Angstroms Maximum hydrogen bond distance = 4.0 Angstroms Dipole moment of total system = 1.774 Debyes Molecular dielectric constant = 36.70 NOTE: System has net charge RMS Gradient = 0.0440 kJ/A-mol CPU Time = 0.06 seconds 1 Time: 12:44:51 Date: 09-Jun-2016 Connection Table ---------------- Atomic Charges, Coordinates and Connectivity -------------------------------------------- Atom Charges Coordinates Residue Attached Atoms & Bonds Type Number QQ Sol X Y Z PD ( 1) -0.198 -0.198 0.0955 -0.6747 -0.1517 0 5 8 4- 2 C2 ( 2) 0.029 0.029 1.0844 -2.4803 -0.4038 0 1 28- 3= 29- C2 ( 3) -0.185 -0.185 2.3435 -1.8257 -0.4114 0 2= 18- 27- 4 C2 ( 4) 0.415 0.415 2.2577 0.6338 -0.1907 0 1- 3 15- 14= N2 ( 5) -0.225 -0.225 -1.9387 -1.5099 -0.0961 0 1 6= 34- C2 ( 6) 0.201 0.201 -2.8966 -0.5773 0.0411 0 5= 11- 7- C2 ( 7) 0.242 0.242 -2.5509 0.8576 0.1292 0 6- 30- 8= N2 ( 8) -0.224 -0.224 -1.2280 1.1080 0.0601 0 1 7= 9- C2 ( 9) 0.129 0.129 -0.8241 2.3939 0.1252 0 8- 32= 10- H1 ( 10) 0.113 0.113 0.2569 2.5861 0.0620 0 9- O3 ( 11) -0.173 -0.173 -4.1562 -1.0924 0.0724 0 6- 33- C2 ( 12) -0.113 -0.113 3.4000 3.1555 -0.1569 0 16- 19- 13= C2 ( 13) -0.113 -0.113 3.0814 2.5534 -1.3775 0 12= 14- 20- C2 ( 14) -0.113 -0.113 2.4962 1.2866 -1.3980 0 4= 13- 21- C2 ( 15) -0.113 -0.113 2.5429 1.2336 1.0352 0 4- 22- 16= C2 ( 16) -0.113 -0.113 3.1274 2.5009 1.0477 0 12- 15= 23- O3 ( 17) -0.540 -0.540 3.9585 -3.1555 0.7084 0 18- 24- C3 ( 18) 0.297 0.297 3.2499 -1.9289 0.7878 0 3- 17- 25- 26- H1 ( 19) 0.113 0.113 3.8595 4.1578 -0.1438 0 12- H1 ( 20) 0.113 0.113 3.2863 3.0816 -2.3233 0 13- H1 ( 21) 0.113 0.113 2.2260 0.8063 -2.3517 0 14- H1 ( 22) 0.113 0.113 2.3080 0.7137 1.9773 0 15- H1 ( 23) 0.113 0.113 3.3681 2.9877 2.0071 0 16- H2 ( 24) 0.367 0.367 3.3883 -3.8548 1.0012 0 17- H1 ( 25) 0.000 0.000 2.6767 -1.8814 1.7387 0 18- H1 ( 26) 0.000 0.000 3.9859 -1.0983 0.7991 0 18- H1 ( 27) 0.113 0.113 2.7827 -1.5947 -1.3959 0 3- H1 ( 28) 0.113 0.113 0.7108 -2.9476 0.5212 0 2- H1 ( 29) 0.113 0.113 0.5531 -2.6831 -1.3473 0 2- C2 ( 30) -0.113 -0.113 -3.5054 1.8679 0.2679 0 7- 35- 31= C2 ( 31) -0.113 -0.113 -3.0799 3.1930 0.3373 0 30= 36- 32- C2 ( 32) -0.113 -0.113 -1.7144 3.4592 0.2637 0 9= 31- 37- C3 ( 33) 0.172 0.172 -4.0598 -2.5161 0.0010 0 11- 38- 34- 39- C3 ( 34) 0.238 0.238 -2.5591 -2.8091 -0.1726 0 5- 33- 41- 40- H1 ( 35) 0.113 0.113 -4.5795 1.6272 0.3213 0 30- H1 ( 36) 0.113 0.113 -3.8081 4.0131 0.4465 0 31- H1 ( 37) 0.113 0.113 -1.3426 4.4957 0.3132 0 32- H1 ( 38) 0.000 0.000 -4.4580 -2.9634 0.9369 0 33- H1 ( 39) 0.000 0.000 -4.6592 -2.8943 -0.8543 0 33- H1 ( 40) 0.000 0.000 -2.3609 -3.2942 -1.1548 0 34- H1 ( 41) 0.000 0.000 -2.1898 -3.4865 0.6297 0 34- Total QQ charge on system = 1.000 Total Sol charge on system = 1.000 1