possible FAILURE: check ash.mol2.dif /apps/amber/amber9/test/antechamber/ash 9,22c9,22 < 3 HH32 1.486 2.454 0.890 hc 1 ACE 0.066 < 4 HH33 1.486 2.454 0.890 hc 1 ACE 0.062 < 5 C 3.427 2.641 0. c 1 ACE 0.662 < 6 O 4.391 1.877 0. o 1 ACE 0.606 < 7 N 3.555 3.970 0. n 1 ASH 0.575 < 8 H 2.733 4.556 0. hn 1 ASH 0.334 < 9 CA 4.853 4.614 0. c3 1 ASH 0.047 < 10 HA 5.408 4.316 0.890 h1 1 ASH 0.111 < 11 CB 5.661 4.221 1.232 c3 1 ASH 0.150 < 12 HB2 5.809 3.141 1.241 hc 1 ASH 0.105 < 13 HB3 5.123 4.521 2.131 hc 1 ASH 0.097 < 14 CG 7.019 4.919 1.195 c 1 ASH 0.647 < 15 OD1 7.962 4.313 0.620 o 1 ASH 0.570 < 16 OD2 7.099 6.052 1.741 oh 1 ASH 0.600 --- > 3 HH32 1.486 2.454 0.890 ha 1 ACE 0.066 > 4 HH33 1.486 2.454 0.890 ha 1 ACE 0.063 > 5 C 3.427 2.641 0. c2 1 ACE 0.662 > 6 O 4.391 1.877 0. o 1 ACE 0.605 > 7 N 3.555 3.970 0. n3 1 ASH 0.574 > 8 H 2.733 4.556 0. hn 1 ASH 0.333 > 9 CA 4.853 4.614 0. c3 1 ASH 0.046 > 10 HA 5.408 4.316 0.890 ha 1 ASH 0.113 > 11 CB 5.661 4.221 1.232 c3 1 ASH 0.149 > 12 HB2 5.809 3.141 1.241 ha 1 ASH 0.104 > 13 HB3 5.123 4.521 2.131 ha 1 ASH 0.097 > 14 CG 7.019 4.919 1.195 c2 1 ASH 0.646 > 15 OD1 7.962 4.313 0.620 o 1 ASH 0.569 > 16 OD2 7.099 6.052 1.741 oh 1 ASH 0.601 24c24 < 18 C2 4.713 6.129 0. c 1 ASH 0.639 --- > 18 C2 4.713 6.129 0. c2 1 ASH 0.637 26,31c26,31 < 20 N1 5.846 6.835 0. n 1 NME 0.559 < 21 H4 6.737 6.359 0. hn 1 NME 0.340 < 22 C1 5.846 8.284 0. c3 1 NME 0.076 < 23 H1 4.819 8.648 0. h1 1 NME 0.074 < 24 H2 6.360 8.648 0.890 h1 1 NME 0.035 < 25 H3 6.360 8.648 0.890 h1 1 NME 0.030 --- > 20 N1 5.846 6.835 0. n3 1 NME 0.559 > 21 H4 6.737 6.359 0. hn 1 NME 0.339 > 22 C1 5.846 8.284 0. c3 1 NME 0.077 > 23 H1 4.819 8.648 0. ha 1 NME 0.074 > 24 H2 6.360 8.648 0.890 ha 1 NME 0.035 > 25 H3 6.360 8.648 0.890 ha 1 NME 0.029 --------------------------------------- possible FAILURE: check frcmod.dif /apps/amber/amber9/test/antechamber/ash 3a4 > c3-ha 337.30 1.092 same as c3-hc 4a6,14 > hc-c3-ha 39.400 108.350 same as hc-c3-hc > c3-c2-n3 64.021 117.495 Calculated with empirical approach > ha-c3-ha 39.400 108.350 same as hc-c3-ha > ha-c3-c2 35.249 109.030 Calculated with empirical approach > c2-n3-c3 62.820 117.790 Calculated with empirical approach > o -c2-n3 74.664 120.080 Calculated with empirical approach > n3-c3-ha 38.859 109.415 Calculated with empirical approach > c3-c3-ha 33.235 109.490 Calculated with empirical approach > o -c2-oh 76.116 118.010 Calculated with empirical approach 7c17,18 < c3-n -c -o 10.5 180.0 2.0 General improper torsional angle (2 general atom types) --- > c3-n3-c2-o 1.1 180.0 2.0 Using default value > c3-o -c2-oh 1.1 180.0 2.0 Using default value --------------------------------------- possible FAILURE: check sustiva.mol2.dif /apps/amber/amber9/test/antechamber/sustiva 10c10 < 4 C3 0.290 0.932 0.158 c3 1 SUS 0.315 --- > 4 C3 0.290 0.932 0.158 c3 1 SUS 0.314 14c14 < 8 H2 4.741 0.335 0.558 hc 1 SUS 0.108 --- > 8 H2 4.741 0.335 0.558 ha 1 SUS 0.108 16,17c16,17 < 10 H3 5.646 0.820 1.697 hc 1 SUS 0.080 < 11 H4 3.975 0.806 2.390 hc 1 SUS 0.082 --- > 10 H3 5.646 0.820 1.697 ha 1 SUS 0.080 > 11 H4 3.975 0.806 2.390 ha 1 SUS 0.082 19,21c19,21 < 13 H5 4.981 2.699 0.155 hc 1 SUS 0.079 < 14 H6 3.314 2.676 0.858 hc 1 SUS 0.080 < 15 C9 0.117 1.500 1.582 c3 1 SUS 0.619 --- > 13 H5 4.981 2.699 0.155 ha 1 SUS 0.079 > 14 H6 3.314 2.676 0.858 ha 1 SUS 0.080 > 15 C9 0.117 1.500 1.582 c3 1 SUS 0.620 26c26 < 20 C10 0.893 2.538 1.245 c 1 SUS 0.841 --- > 20 C10 0.893 2.538 1.245 c2 1 SUS 0.841 28c28 < 22 N1 1.964 1.696 1.242 n 1 SUS 0.474 --- > 22 N1 1.964 1.696 1.242 nh 1 SUS 0.474 --------------------------------------- possible FAILURE: check frcmod.dif /apps/amber/amber9/test/antechamber/sustiva 3a4 > cx-ha 345.80 1.086 same as cx-hc 7c8 < c1-cx-hc 48.300 109.750 same as c1-c3-hc --- > c1-cx-ha 48.300 109.750 same as c1-c3-hc 8a10,14 > cx-cx-ha 45.800 117.920 same as cx-cx-hc > ha-cx-ha 39.400 108.350 same as hc-c3-hc > os-c2-o 74.581 118.745 Calculated with empirical approach > os-c2-nh 73.565 116.650 Calculated with empirical approach > o -c2-nh 74.001 119.595 Calculated with empirical approach 12,14c18,20 < n -o -c -os 10.5 180.0 2.0 General improper torsional angle (2 general atom types) < c -ca-n -hn 1.1 180.0 2.0 General improper torsional angle (2 general atom types) < ca-ca-ca-n 1.1 180.0 2.0 Using default value --- > nh-o -c2-os 1.1 180.0 2.0 Using default value > c2-ca-nh-hn 1.1 180.0 2.0 Using default value > ca-ca-ca-nh 1.1 180.0 2.0 Using default value --------------------------------------- possible FAILURE: check fluorescein.mol2.dif /apps/amber/amber9/test/antechamber/fluorescein 13,15c13,15 < 7 C7 0.127 0.003 0.135 cc 1 FLR 0.236 < 8 C8 0.658 1.157 0.218 cd 1 FLR 0.327 < 9 C9 2.075 1.035 0.257 cd 1 FLR 0.378 --- > 7 C7 0.127 0.003 0.135 c2 1 FLR 0.236 > 8 C8 0.658 1.157 0.218 c2 1 FLR 0.327 > 9 C9 2.075 1.035 0.257 c2 1 FLR 0.378 17,20c17,20 < 11 C11 0.151 2.493 0.271 cd 1 FLR 0.012 < 12 C12 0.955 3.569 0.382 cc 1 FLR 0.329 < 13 C13 2.410 3.450 0.451 c 1 FLR 0.585 < 14 C14 2.914 2.101 0.374 cc 1 FLR 0.391 --- > 11 C11 0.151 2.493 0.271 c2 1 FLR 0.012 > 12 C12 0.955 3.569 0.382 c2 1 FLR 0.329 > 13 C13 2.410 3.450 0.451 c2 1 FLR 0.585 > 14 C14 2.914 2.101 0.374 c2 1 FLR 0.391 23c23 < 17 C17 2.252 0.251 2.180 c 1 FLR 0.903 --- > 17 C17 2.252 0.251 2.180 c2 1 FLR 0.903 --------------------------------------- possible FAILURE: check frcmod.dif /apps/amber/amber9/test/antechamber/fluorescein 5c5 < ca-cc-ca 63.800 117.930 same as ca-cca --- > o -c2-ca 63.698 119.785 Calculated with empirical approach 7,10d6 < ca-ca-cc-cd 1 2.550 180.000 2.000 same as X -c2-ca-X < ca-ca-cc-ca 1 2.550 180.000 2.000 same as X -c2-ca-X < ca-os-cd-cd 1 1.050 180.000 2.000 same as X -c2-os-X < ca-os-cd-cc 1 1.050 180.000 2.000 same as X -c2-os-X 14d9 < ca-ca-ca-cc 1.1 180.0 2.0 Using default value 16,23c11,16 < ca-ca-cc-cd 1.1 180.0 2.0 Using default value < cc-cd-cd-cd 1.1 180.0 2.0 Using default value < cc-cd-cd-os 1.1 180.0 2.0 Using default value < cc-cd-cd-ha 1.1 180.0 2.0 Using default value < c -cd-cc-ha 1.1 180.0 2.0 Using default value < cc-cc-c -o 10.5 180.0 2.0 General improper torsional angle (2 general atom types) < ca-o -c -o 1.1 180.0 2.0 General improper torsional angle (1 general atom type) < c -ca-ca-ca 1.1 180.0 2.0 Using default value --- > c2-ca-c2-ca 1.1 180.0 2.0 Using default value > c2-c2-c2-c2 1.1 180.0 2.0 Using default value > c2-c2-c2-os 1.1 180.0 2.0 Using default value > c2-c2-c2-ha 1.1 180.0 2.0 Using default value > c2-c2-c2-o 1.1 180.0 2.0 Using default value > ca-o -c2-o 1.1 180.0 2.0 Using default value --------------------------------------- possible FAILURE: check DGN.mol2.dif /apps/amber/amber9/test/antechamber/guanine_amber 27,28c27,28 < 21 N2 2.028 -3.123 7.700 N2 1 DGN -0.891 < 22 H21 1.963 -3.996 8.204 H 1 DGN 0.408 --- > 21 N2 2.028 -3.123 7.700 N2 1 DGN -0.890 > 22 H21 1.963 -3.996 8.204 H 1 DGN 0.407 30c30 < 24 N3 2.284 -1.749 5.848 NC 1 DGN -0.674 --- > 24 N3 2.284 -1.749 5.848 NC 1 DGN -0.673 32c32 < 26 C3' 2.576 2.967 3.331 CT 1 DGN 0.120 --- > 26 C3' 2.576 2.967 3.331 CT 1 DGN 0.119 34c34 < 28 C2' 3.425 1.699 3.439 CT 1 DGN -0.148 --- > 28 C2' 3.425 1.699 3.439 CT 1 DGN -0.149 --------------------------------------- possible FAILURE: check fpph_resp.mol2.dif /apps/amber/amber9/test/antechamber/fpph 9,10c9,10 < 3 H2 -0.4040 2.0170 0.1870 h1 1 MOL -0.0273 < 4 H3 -2.0020 2.2690 0.9140 h1 1 MOL -0.0273 --- > 3 H2 -0.4040 2.0170 0.1870 ha 1 MOL -0.0273 > 4 H3 -2.0020 2.2690 0.9140 ha 1 MOL -0.0273 --------------------------------------- possible FAILURE: check total.frcmod.dif /apps/amber/amber9/test/antechamber/database 3a4 > c3-ha 337.30 1.092 same as c3-hc 4a6,9 > ca-c3-ha 47.000 110.150 same as ca-c3-hc > ca-c3-c2 64.101 111.090 Calculated with empirical approach > oh-c3-ha 51.100 109.500 same as hc-c3-oh > ha-c3-c2 47.000 110.490 same as c2-c3-hc 8c13 < c3-o -c -o 1.1 180.0 2.0 General improper torsional angle (1 general atom type) --- > c3-o -c2-o 1.1 180.0 2.0 Using default value 12a18 > c3-ha 337.30 1.092 same as c3-hc 14,15c20,24 < oh-cd-cd 71.600 122.280 same as c2-c2-oh < c -cc-c 63.500 118.850 same as c -cc --- > cc-c3-ha 47.200 110.860 same as cc-c3-hc > cc-os-c2 66.200 111.155 Calculated with empirical approach > ha-c3-ha 39.400 108.350 same as hc-c3-hc > os-c2-o 74.581 118.745 Calculated with empirical approach > c2-c3-ha 35.249 109.030 Calculated with empirical approach 17,20c26,31 < ho-oh-cd-cd 1 1.050 180.000 2.000 same as X -c2-oh-X < ho-oh-cd-cc 1 1.050 180.000 2.000 same as X -c2-oh-X < cd-cc-os-c 1 1.050 180.000 2.000 same as X -c2-os-X < c3-cc-os-c 1 1.050 180.000 2.000 same as X -c2-os-X --- > c2-c2-cc-c3 1 6.650 180.000 2.000 same as X -c2-cX > c2-c2-cc-os 1 6.650 180.000 2.000 same as X -c2-cX > c2-cc-os-c2 1 1.050 180.000 2.000 same as X -c2-os-X > ha-c2-cc-c3 1 6.650 180.000 2.000 same as X -c2-cX > ha-c2-cc-os 1 6.650 180.000 2.000 same as X -c2-cX > c3-cc-os-c2 1 1.050 180.000 2.000 same as X -c2-os-X 22,27c33,38 < cc-cd-cd-oh 1.1 180.0 2.0 Using default value < cc-cd-cd-ha 1.1 180.0 2.0 Using default value < c3-cd-cc-os 1.1 180.0 2.0 Using default value < cc-o -c -os 10.5 180.0 2.0 General improper torsional angle (2 general atom types) < c -c -cc-cd 1.1 180.0 2.0 Using default value < c3-cc-c -o 10.5 180.0 2.0 General improper torsional angle (2 general atom types) --- > c2-c2-c2-oh 1.1 180.0 2.0 Using default value > c2-cc-c2-ha 1.1 180.0 2.0 Using default value > c2-c3-cc-os 1.1 180.0 2.0 Using default value > c2-o -c2-os 1.1 180.0 2.0 Using default value > c2-c2-c2-c2 1.1 180.0 2.0 Using default value > c2-c3-c2-o 1.1 180.0 2.0 Using default value 31a43,44 > c3-ha 337.30 1.092 same as c3-hc > c -nh 462.60 1.355 same as c2-nh 32a46,48 > ha-c3-ha 39.400 108.350 same as hc-c3-hc > ha-c3-c 34.990 110.650 Calculated with empirical approach > ca-c2-o 63.698 119.785 Calculated with empirical approach 33a50,53 > c3-c -nh-hn 1 0.675 180.000 2.000 same as X -c2-nh-X > c3-c -nh-ca 1 0.675 180.000 2.000 same as X -c2-nh-X > o -c -nh-hn 1 0.675 180.000 2.000 same as X -c2-nh-X > o -c -nh-ca 1 0.675 180.000 2.000 same as X -c2-nh-X 35,37c55,57 < c3-n -c -o 10.5 180.0 2.0 General improper torsional angle (2 general atom types) < c -ca-n -hn 1.1 180.0 2.0 General improper torsional angle (2 general atom types) < ca-ca-ca-n 1.1 180.0 2.0 Using default value --- > c3-nh-c -o 10.5 180.0 2.0 General improper torsional angle (2 general atom types) > c -ca-nh-hn 1.1 180.0 2.0 Using default value > ca-ca-ca-nh 1.1 180.0 2.0 Using default value 39,40c59 < c -ca-ca-ca 1.1 180.0 2.0 Using default value < ca-o -c -o 1.1 180.0 2.0 General improper torsional angle (1 general atom type) --- > ca-o -c2-o 1.1 180.0 2.0 Using default value 44a64 > c3-ha 337.30 1.092 same as c3-hc 45a66,70 > c3-c3-ha 46.400 110.050 same as c3-c3-hc > c2-c3-ha 47.000 110.490 same as c2-c3-hc > c2-c3-n4 65.845 111.515 Calculated with empirical approach > c2-c3-ca 64.101 111.090 Calculated with empirical approach > ha-c3-ha 39.400 108.350 same as hc-c3-hc 46a72 > n4-c3-ha 36.478 110.835 Calculated with empirical approach 49c75 < c3-c3-c -o 10.5 180.0 2.0 General improper torsional angle (2 general atom types) --- > c3-c3-c2-o 1.1 180.0 2.0 Using default value 54a81 > c3-ha 337.30 1.092 same as c3-hc 56c83,90 < n -c3-ca 65.758 113.140 Calculated with empirical approach --- > o -c2-n3 74.664 120.080 Calculated with empirical approach > c2-n3-c3 62.820 117.790 Calculated with empirical approach > n3-c3-ca 66.152 111.475 Calculated with empirical approach > n3-c3-ha 49.400 109.800 same as hc-c3-n3 > n3-c2-c3 64.021 117.495 Calculated with empirical approach > ha-c3-ha 39.400 108.350 same as hc-c3-hc > c2-c3-ca 64.101 111.090 Calculated with empirical approach > c3-c3-ha 33.235 109.490 Calculated with empirical approach 59,60c93,94 < n -n -c -o 10.5 180.0 2.0 General improper torsional angle (2 general atom types) < c3-n -c -o 10.5 180.0 2.0 General improper torsional angle (2 general atom types) --- > n3-n3-c2-o 1.1 180.0 2.0 Using default value > c3-n3-c2-o 1.1 180.0 2.0 Using default value 65a100 > c3-ha 337.30 1.092 same as c3-hc 66a102,108 > ha-c3-ha 39.400 108.350 same as hc-c3-hc > ha-c3-ca 34.669 110.410 Calculated with empirical approach > nh-c2-o 74.001 119.595 Calculated with empirical approach > c2-c3-ha 35.249 109.030 Calculated with empirical approach > c2-c3-n4 65.845 111.515 Calculated with empirical approach > c3-c3-ha 33.235 109.490 Calculated with empirical approach > ha-c3-n4 36.478 110.835 Calculated with empirical approach 70,72c112,114 < ca-ca-ca-n 1.1 180.0 2.0 Using default value < c -ca-n -hn 1.1 180.0 2.0 General improper torsional angle (2 general atom types) < c3-n -c -o 10.5 180.0 2.0 General improper torsional angle (2 general atom types) --- > ca-ca-ca-nh 1.1 180.0 2.0 Using default value > c2-ca-nh-hn 1.1 180.0 2.0 Using default value > c3-nh-c2-o 1.1 180.0 2.0 Using default value 76a119 > c3-ha 337.30 1.092 same as c3-hc 77a121,125 > ha-c3-ha 39.400 108.350 same as hc-c3-hc > ha-c3-os 41.404 109.295 Calculated with empirical approach > os-c2-o 74.581 118.745 Calculated with empirical approach > os-c2-ca 66.542 116.840 Calculated with empirical approach > o -c2-ca 63.698 119.785 Calculated with empirical approach 80,81c128 < ca-o -c -os 10.5 180.0 2.0 General improper torsional angle (2 general atom types) < c -ca-ca-ca 1.1 180.0 2.0 Using default value --- > ca-o -c2-os 1.1 180.0 2.0 Using default value 87a135 > c3-ha 337.30 1.092 same as c3-hc 89c137,143 < n -c3-ca 65.758 113.140 Calculated with empirical approach --- > o -c2-n3 74.664 120.080 Calculated with empirical approach > c2-n3-c3 62.820 117.790 Calculated with empirical approach > n3-c3-ca 66.152 111.475 Calculated with empirical approach > n3-c2-c3 64.021 117.495 Calculated with empirical approach > c2-c3-ca 64.101 111.090 Calculated with empirical approach > c3-c3-ha 46.400 110.050 same as c3-c3-hc > ha-c3-ha 39.400 108.350 same as hc-c3-hc 92,93c146,147 < n -n -c -o 10.5 180.0 2.0 General improper torsional angle (2 general atom types) < c3-n -c -o 10.5 180.0 2.0 General improper torsional angle (2 general atom types) --- > n3-n3-c2-o 1.1 180.0 2.0 Using default value > c3-n3-c2-o 1.1 180.0 2.0 Using default value 98a153,154 > c3-ha 337.30 1.092 same as c3-hc > c -n3 486.30 1.340 same as c2-n3 99a156,163 > c3-c -n3 64.849 114.515 Calculated with empirical approach > ha-c3-ha 39.400 108.350 same as hc-c3-hc > ha-c3-c 34.990 110.650 Calculated with empirical approach > c -n3-c3 62.490 119.035 Calculated with empirical approach > n3-c3-ha 38.859 109.415 Calculated with empirical approach > c3-c3-ha 33.235 109.490 Calculated with empirical approach > oh-c3-ha 42.280 109.715 Calculated with empirical approach > ha-c3-c2 35.249 109.030 Calculated with empirical approach 100a165,166 > c3-c -n3-c3 1 0.300 180.000 2.000 same as X -c2-n3-X > o -c -n3-c3 1 0.300 180.000 2.000 same as X -c2-n3-X 102,103c168,169 < c3-n -c -o 10.5 180.0 2.0 General improper torsional angle (2 general atom types) < c3-o -c -o 1.1 180.0 2.0 General improper torsional angle (1 general atom type) --- > c3-n3-c -o 10.5 180.0 2.0 General improper torsional angle (2 general atom types) > c3-o -c2-o 1.1 180.0 2.0 Using default value 107a174 > c3-ha 337.30 1.092 same as c3-hc 108a176,179 > c3-c3-ha 46.400 110.050 same as c3-c3-hc > ha-c3-ha 39.400 108.350 same as hc-c3-hc > ha-c3-n4 36.478 110.835 Calculated with empirical approach > ha-c3-c2 35.249 109.030 Calculated with empirical approach 111c182 < c3-c3-c -o 10.5 180.0 2.0 General improper torsional angle (2 general atom types) --- > c3-c3-c2-o 1.1 180.0 2.0 Using default value 115a187 > c3-ha 337.30 1.092 same as c3-hc 116a189,192 > os-c3-ha 50.900 108.700 same as hc-c3-os > c3-c3-ha 46.400 110.050 same as c3-c3-hc > ha-c3-ha 39.400 108.350 same as hc-c3-hc > ha-c3-n4 36.478 110.835 Calculated with empirical approach 124a201 > c3-ha 337.30 1.092 same as c3-hc 126,127c203,210 < cd-c3-n4 66.309 110.655 Calculated with empirical approach < cd-c3-hx 35.799 109.365 Calculated with empirical approach --- > ha-c3-ha 39.400 108.350 same as hc-c3-hc > ha-c3-ca 34.669 110.410 Calculated with empirical approach > ca-c2-c3 63.001 117.200 Calculated with empirical approach > c2-c3-ha 35.249 109.030 Calculated with empirical approach > c2-c3-n4 65.845 111.515 Calculated with empirical approach > na-c3-ha 39.622 110.920 Calculated with empirical approach > c3-c3-ha 33.235 109.490 Calculated with empirical approach > ha-c3-n4 36.478 110.835 Calculated with empirical approach 129,130d211 < ca-ca-cc-cd 1 2.550 180.000 2.000 same as X -c2-ca-X < ca-ca-cc-c3 1 2.550 180.000 2.000 same as X -c2-ca-X 134,137c215,216 < ca-ca-ca-cc 1.1 180.0 2.0 Using default value < c3-ca-cc-cd 1.1 180.0 2.0 Using default value < c3-cc-cd-na 1.1 180.0 2.0 Using default value < c3-ca-na-cd 1.1 180.0 2.0 Using default value --- > c2-c3-c2-ca 1.1 180.0 2.0 Using default value > c2-c3-na-ca 1.1 180.0 2.0 Using default value 141a221 > c3-ha 337.30 1.092 same as c3-hc 142a223,228 > c3-c3-ha 46.400 110.050 same as c3-c3-hc > ha-c3-ha 39.400 108.350 same as hc-c3-hc > c3-c2-os 65.078 116.160 Calculated with empirical approach > ha-c3-c2 35.249 109.030 Calculated with empirical approach > ha-c3-os 41.404 109.295 Calculated with empirical approach > os-c2-o 74.581 118.745 Calculated with empirical approach 144,145d229 < c -cc3-hc 1 0. 0. 2.000 same as X -c2-c3-X < hc-c3-cc2 1 0. 0. 2.000 same as X -c2-c3-X 147,152c231,236 < c3-cc2-ha 1.1 180.0 2.0 Using default value < c -c2-cha 1.1 180.0 2.0 Using default value < ccc -o 10.5 180.0 2.0 General improper torsional angle (2 general atom types) < c -c2-cc3 1.1 180.0 2.0 Using default value < c3-c3-c2-ce 1.1 180.0 2.0 Using default value < c3-o -c -os 10.5 180.0 2.0 General improper torsional angle (2 general atom types) --- > c2-c3-c2-ha 1.1 180.0 2.0 Using default value > c2-c2-c2-ha 1.1 180.0 2.0 Using default value > c2-c2-c2-o 1.1 180.0 2.0 Using default value > c2-c2-c2-c3 1.1 180.0 2.0 Using default value > c2-c3-c2-c3 1.1 180.0 2.0 Using default value > c3-o -c2-os 1.1 180.0 2.0 Using default value 156a241 > c3-ha 337.30 1.092 same as c3-hc 157a243,248 > ha-c3-ha 39.400 108.350 same as hc-c3-hc > ha-c3-ca 34.669 110.410 Calculated with empirical approach > ha-c3-c3 33.235 109.490 Calculated with empirical approach > c3-n3-c2 62.820 117.790 Calculated with empirical approach > c3-c2-n3 64.021 117.495 Calculated with empirical approach > n3-c2-o 74.664 120.080 Calculated with empirical approach 161,162c252,253 < c3-n -c -o 10.5 180.0 2.0 General improper torsional angle (2 general atom types) < n -n -c -o 10.5 180.0 2.0 General improper torsional angle (2 general atom types) --- > c3-n3-c2-o 1.1 180.0 2.0 Using default value > n3-n3-c2-o 1.1 180.0 2.0 Using default value 166a258 > c3-ha 337.30 1.092 same as c3-hc 168c260,265 < nh-cc-na 73.071 113.415 Calculated with empirical approach --- > ha-c3-ha 39.400 108.350 same as hc-c3-hc > ha-c3-nh 40.171 107.110 Calculated with empirical approach > nh-c2-na 73.071 113.415 Calculated with empirical approach > na-c3-ha 39.622 110.920 Calculated with empirical approach > c2-c3-ha 35.249 109.030 Calculated with empirical approach > c3-c3-ha 33.235 109.490 Calculated with empirical approach 171,175c268,271 < c3-cc-nh-hn 1.1 180.0 2.0 Using default value < cd-na-cc-nh 1.1 180.0 2.0 Using default value < c3-cc-na-nc 1.1 180.0 2.0 Using default value < c3-cc-cd-cd 1.1 180.0 2.0 Using default value < c3-cd-cd-nc 1.1 180.0 2.0 Using default value --- > c2-c3-nh-hn 1.1 180.0 2.0 Using default value > c2-na-c2-nh 1.1 180.0 2.0 Using default value > c2-c3-na-n2 1.1 180.0 2.0 Using default value > c2-c2-c2-c3 1.1 180.0 2.0 Using default value 179a276,277 > c3-ha 337.30 1.092 same as c3-hc > c -nh 462.60 1.355 same as c2-nh 180a279,280 > ha-c3-ha 39.400 108.350 same as hc-c3-hc > ha-c3-c 34.990 110.650 Calculated with empirical approach 181a282,285 > c3-c -nh-hn 1 0.675 180.000 2.000 same as X -c2-nh-X > c3-c -nh-ca 1 0.675 180.000 2.000 same as X -c2-nh-X > o -c -nh-hn 1 0.675 180.000 2.000 same as X -c2-nh-X > o -c -nh-ca 1 0.675 180.000 2.000 same as X -c2-nh-X 183,185c287,289 < c3-n -c -o 10.5 180.0 2.0 General improper torsional angle (2 general atom types) < c -ca-n -hn 1.1 180.0 2.0 General improper torsional angle (2 general atom types) < ca-ca-ca-n 1.1 180.0 2.0 Using default value --- > c3-nh-c -o 10.5 180.0 2.0 General improper torsional angle (2 general atom types) > c -ca-nh-hn 1.1 180.0 2.0 Using default value > ca-ca-ca-nh 1.1 180.0 2.0 Using default value 192a297,299 > o -c2-n3 74.664 120.080 Calculated with empirical approach > o -c2-ca 63.698 119.785 Calculated with empirical approach > n3-c2-ca 65.592 118.175 Calculated with empirical approach 195,196c302 < ca-n -c -o 10.5 180.0 2.0 General improper torsional angle (2 general atom types) < c -ca-ca-ca 1.1 180.0 2.0 Using default value --- > ca-n3-c2-o 1.1 180.0 2.0 Using default value 198,199c304,305 < ca-ca-ca-no 1.1 180.0 2.0 Using default value < ca-o -no-o 1.1 180.0 2.0 Using default value --- > ca-ca-ca-nh 1.1 180.0 2.0 Using default value > ca-o -nh-o 1.1 180.0 2.0 Using default value 205c311,318 < h5-cc-n 50.300 114.040 same as hc-c2-n --- > cc-c2-na 69.800 121.380 same as c2-c2-na > cc-c2-n2 71.300 126.010 same as c2-c2-n2 > cc-c2-o 71.000 130.890 same as c2-c2-o > cc-n2-na 69.300 117.580 same as c2-n2-na > ha-cc-n2 52.900 119.510 same as ha-cn2 > n2-na-hn 37.935 116.755 Calculated with empirical approach > c2-cc-c2 69.800 121.810 same as c2-c2-c2 > na-c2-o 73.088 115.510 Calculated with empirical approach 206a320,327 > cc-cc-n2-na 1 4.150 180.000 2.000 same as X -c2-n2-X > cc-cc-c2-na 1 6.650 180.000 2.000 same as X -c2-cX > cc-cc-c2-n2 1 6.650 180.000 2.000 same as X -c2-cX > cc-cc-c2-o 1 6.650 180.000 2.000 same as X -c2-cX > ha-cc-n2-na 1 4.150 180.000 2.000 same as X -c2-n2-X > na-c2-cc-c2 1 6.650 180.000 2.000 same as X -c2-cX > c2-cc-c2-o 1 6.650 180.000 2.000 same as X -c2-cX > n2-c2-cc-c2 1 6.650 180.000 2.000 same as X -c2-cX 208,214c329,335 < c -cc-cc-cd 1.1 180.0 2.0 Using default value < cc-h4-cc-nd 1.1 180.0 2.0 Using default value < cd-hn-na-nd 1.1 180.0 2.0 General improper torsional angle (2 general atom types) < cc-na-cd-nd 1.1 180.0 2.0 Using default value < h5-n -cc-nd 1.1 180.0 2.0 Using default value < c -cc-n -hn 1.1 180.0 2.0 General improper torsional angle (2 general atom types) < cc-n -c -o 10.5 180.0 2.0 General improper torsional angle (2 general atom types) --- > c2-c2-cc-cc 1.1 180.0 2.0 Using default value > cc-ha-cc-n2 1.1 180.0 2.0 Using default value > c2-hn-na-n2 1.1 180.0 2.0 General improper torsional angle (2 general atom types) > cc-n2-c2-na 1.1 180.0 2.0 Using default value > ha-n2-c2-na 1.1 180.0 2.0 Using default value > c2-c2-na-hn 1.1 180.0 2.0 General improper torsional angle (2 general atom types) > cc-na-c2-o 1.1 180.0 2.0 Using default value 220c341,346 < h5-cc-n 50.300 114.040 same as hc-c2-n --- > cd-c2-n2 71.300 126.010 same as c2-c2-n2 > cd-c2-na 69.800 121.380 same as c2-c2-na > cd-c2-o 71.000 130.890 same as c2-c2-o > hn-na-n2 37.935 116.755 Calculated with empirical approach > c2-cd-c2 69.800 121.810 same as c2-c2-c2 > na-c2-o 73.088 115.510 Calculated with empirical approach 221a348,353 > cc-cd-c2-n2 1 6.650 180.000 2.000 same as X -c2-cX > cc-cd-c2-na 1 6.650 180.000 2.000 same as X -c2-cX > cc-cd-c2-o 1 6.650 180.000 2.000 same as X -c2-cX > n2-c2-cd-c2 1 6.650 180.000 2.000 same as X -c2-cX > c2-cd-c2-na 1 6.650 180.000 2.000 same as X -c2-cX > c2-cd-c2-o 1 6.650 180.000 2.000 same as X -c2-cX 223,229c355,361 < c -cc-cd-cd 1.1 180.0 2.0 Using default value < cd-h4-cc-na 1.1 180.0 2.0 Using default value < cc-hn-na-nc 1.1 180.0 2.0 General improper torsional angle (2 general atom types) < cd-nc-cd-nd 1.1 180.0 2.0 Using default value < h5-n -cc-nd 1.1 180.0 2.0 Using default value < c -cc-n -hn 1.1 180.0 2.0 General improper torsional angle (2 general atom types) < cd-n -c -o 10.5 180.0 2.0 General improper torsional angle (2 general atom types) --- > c2-c2-cd-cc 1.1 180.0 2.0 Using default value > cd-ha-cc-na 1.1 180.0 2.0 Using default value > cc-hn-na-n2 1.1 180.0 2.0 General improper torsional angle (2 general atom types) > cd-n2-c2-n2 1.1 180.0 2.0 Using default value > ha-n2-c2-na 1.1 180.0 2.0 Using default value > c2-c2-na-hn 1.1 180.0 2.0 General improper torsional angle (2 general atom types) > cd-na-c2-o 1.1 180.0 2.0 Using default value 234,235d365 < cf-br 278.70 1.883 same as br-c2 < c -h4 348.60 1.084 same as c2-h4 237,241c367 < ca-ccf 65.200 123.080 same as c2-cca < ccf-br 63.100 122.420 same as br-c2-c2 < cf-c -h4 50.300 119.700 same as c2-c2-hc < br-cf-c 42.404 116.970 Calculated with empirical approach < h4-c -o 55.400 120.000 same as hc-c -o --- > ca-c2-ha 35.655 117.765 Calculated with empirical approach 243,244d368 < ca-ca-cha 1 6.650 180.000 2.000 same as X -c2-cX < ca-ca-ccf 1 6.650 180.000 2.000 same as X -c2-cX 247,250c371,373 < ca-ca-ca-ce 1.1 180.0 2.0 Using default value < ca-cf-cha 1.1 180.0 2.0 Using default value < br-c -cf-ce 1.1 180.0 2.0 Using default value < cf-h4-c -o 10.5 180.0 2.0 General improper torsional angle (2 general atom types) --- > c2-ca-c2-ha 1.1 180.0 2.0 Using default value > br-c2-c2-c2 1.1 180.0 2.0 Using default value > c2-ha-c2-o 1.1 180.0 2.0 Using default value --------------------------------------- possible FAILURE: check total.prepi.dif /apps/amber/amber9/test/antechamber/database 24,25c24,25 < 18 H7 h1 E 15 14 12 1.102 109.212 170.254 0. < 19 C8 c M 15 14 12 1.537 110.194 -69.433 0.90600 --- > 18 H7 ha E 15 14 12 1.102 109.212 170.254 0. > 19 C8 c2 M 15 14 12 1.537 110.194 -69.433 0.90600 51,52c51,52 < 6 C4 cd M 4 3 2 1.376 135.947 127.313 0.07670 < 7 C3 cd M 6 4 3 1.436 113.401 -137.698 -0.15000 --- > 6 C4 c2 M 4 3 2 1.376 135.947 127.313 0.07670 > 7 C3 c2 M 6 4 3 1.436 113.401 -137.698 -0.15000 56,58c56,58 < 11 H1 hc E 10 9 7 1.095 110.176 -120.229 0. < 12 H2 hc E 10 9 7 1.094 112.036 0.035 0. < 13 H3 hc E 10 9 7 1.095 110.157 120.240 0. --- > 11 H1 ha E 10 9 7 1.095 110.176 -120.229 0. > 12 H2 ha E 10 9 7 1.094 112.036 0.035 0. > 13 H3 ha E 10 9 7 1.095 110.157 120.240 0. 60c60 < 15 C6 c M 14 9 7 1.369 121.103 -0.700 0.70560 --- > 15 C6 c2 M 14 9 7 1.369 121.103 -0.700 0.70560 62,63c62,63 < 17 C5 cc M 15 14 9 1.484 117.400 0.364 0.02880 < 18 C7 c M 17 15 14 1.486 120.003 179.201 0.49460 --- > 17 C5 c2 M 15 14 9 1.484 117.400 0.364 0.02880 > 18 C7 c2 M 17 15 14 1.486 120.003 179.201 0.49460 65,67c65,67 < 20 H6 hc E 19 18 17 1.093 109.035 -123.134 0. < 21 H7 hc E 19 18 17 1.094 111.261 -3.895 0. < 22 H8 hc E 19 18 17 1.093 109.331 116.424 0. --- > 20 H6 ha E 19 18 17 1.093 109.035 -123.134 0. > 21 H7 ha E 19 18 17 1.094 111.261 -3.895 0. > 22 H8 ha E 19 18 17 1.093 109.331 116.424 0. 73,74c73,74 < C2 C4 C3 H4 < C1 C3 C2 O3 --- > C4 C2 C3 H4 > C3 C1 C2 O3 77c77 < C8 C5 C7 O4 --- > C5 C8 C7 O4 90,92c90,92 < 5 H2 hc E 4 3 2 1.093 104.569 -28.260 0. < 6 H3 hc E 4 3 2 1.094 64.428 75.978 0. < 7 H4 hc E 4 3 2 1.094 145.909 163.516 0. --- > 5 H2 ha E 4 3 2 1.093 104.569 -28.260 0. > 6 H3 ha E 4 3 2 1.094 64.428 75.978 0. > 7 H4 ha E 4 3 2 1.094 145.909 163.516 0. 95c95 < 10 N1 n M 8 4 3 1.388 111.223 -87.159 -0.54700 --- > 10 N1 nh M 8 4 3 1.388 111.223 -87.159 -0.54700 103c103 < 18 C9 c B 17 15 13 1.509 120.977 -179.998 0.97900 --- > 18 C9 c2 B 17 15 13 1.509 120.977 -179.998 0.97900 134c134 < 5 C7 c S 4 3 2 1.517 88.603 140.591 0.44800 --- > 5 C7 c2 S 4 3 2 1.517 88.603 140.591 0.44800 136,137c136,137 < 7 H10 hc E 4 3 2 1.094 123.385 -107.126 0. < 8 H11 hc E 4 3 2 1.095 117.046 30.087 0. --- > 7 H10 ha E 4 3 2 1.094 123.385 -107.126 0. > 8 H11 ha E 4 3 2 1.095 117.046 30.087 0. 139,140c139,140 < 10 H8 hc E 9 4 3 1.095 109.911 179.208 0. < 11 H9 hc E 9 4 3 1.097 109.366 62.142 0. --- > 10 H8 ha E 9 4 3 1.095 109.911 179.208 0. > 11 H9 ha E 9 4 3 1.097 109.366 62.142 0. 142,143c142,143 < 13 H6 hc E 12 9 4 1.096 110.203 -69.606 0. < 14 H7 hc E 12 9 4 1.097 109.104 174.125 0. --- > 13 H6 ha E 12 9 4 1.096 110.203 -69.606 0. > 14 H7 ha E 12 9 4 1.097 109.104 174.125 0. 145,146c145,146 < 16 H4 hc E 15 12 9 1.094 107.406 179.002 0. < 17 H5 hc E 15 12 9 1.098 106.068 63.947 0. --- > 16 H4 ha E 15 12 9 1.094 107.406 179.002 0. > 17 H5 ha E 15 12 9 1.098 106.068 63.947 0. 150,152c150,152 < 21 H1 hx E 20 19 18 1.093 106.911 -177.673 0. < 22 H2 hx E 20 19 18 1.091 109.280 -58.736 0. < 23 H3 hx E 20 19 18 1.091 108.968 63.707 0. --- > 21 H1 ha E 20 19 18 1.093 106.911 -177.673 0. > 22 H2 ha E 20 19 18 1.091 109.280 -58.736 0. > 23 H3 ha E 20 19 18 1.091 108.968 63.707 0. 189,190c189,190 < 5 C5 c M 4 3 2 1.224 84.469 17.037 0.69000 < 6 N2 n S 5 4 3 1.395 125.007 -126.726 -0.73010 --- > 5 C5 c2 M 4 3 2 1.224 84.469 17.037 0.69000 > 6 N2 n3 S 5 4 3 1.395 125.007 -126.726 -0.73010 192c192 < 8 N1 n M 5 4 3 1.382 127.624 53.519 -0.42010 --- > 8 N1 n3 M 5 4 3 1.382 127.624 53.519 -0.42010 194,197c194,197 < 10 H7 h1 E 9 8 5 1.094 108.668 -121.973 0. < 11 H8 h1 E 9 8 5 1.093 111.068 -0.714 0. < 12 H9 h1 E 9 8 5 1.094 108.611 120.510 0. < 13 C4 c M 8 5 4 1.384 111.875 179.771 0.56900 --- > 10 H7 ha E 9 8 5 1.094 108.668 -121.973 0. > 11 H8 ha E 9 8 5 1.093 111.068 -0.714 0. > 12 H9 ha E 9 8 5 1.094 108.611 120.510 0. > 13 C4 c2 M 8 5 4 1.384 111.875 179.771 0.56900 202,206c202,206 < 18 H2 hc E 17 16 15 1.095 109.611 179.433 0. < 19 H3 hc E 17 16 15 1.093 111.968 -61.638 0. < 20 H4 hc E 17 16 15 1.094 111.937 60.411 0. < 21 H5 hc E 16 15 13 1.098 109.397 -48.620 0. < 22 H6 hc E 16 15 13 1.098 109.666 -163.498 0. --- > 18 H2 ha E 17 16 15 1.095 109.611 179.433 0. > 19 H3 ha E 17 16 15 1.093 111.968 -61.638 0. > 20 H4 ha E 17 16 15 1.094 111.937 60.411 0. > 21 H5 ha E 16 15 13 1.098 109.397 -48.620 0. > 22 H6 ha E 16 15 13 1.098 109.666 -163.498 0. 242,244c242,244 < 5 H2 hc E 4 3 2 1.096 90.575 43.927 0. < 6 H3 hc E 4 3 2 1.095 36.615 162.813 0. < 7 H4 hc E 4 3 2 1.095 146.312 167.543 0. --- > 5 H2 ha E 4 3 2 1.096 90.575 43.927 0. > 6 H3 ha E 4 3 2 1.095 36.615 162.813 0. > 7 H4 ha E 4 3 2 1.095 146.312 167.543 0. 254,256c254,256 < 17 H20 hc E 16 15 13 1.093 111.653 147.902 0. < 18 H21 hc E 16 15 13 1.094 110.690 -88.558 0. < 19 H22 hc E 16 15 13 1.096 110.574 30.751 0. --- > 17 H20 ha E 16 15 13 1.093 111.653 147.902 0. > 18 H21 ha E 16 15 13 1.094 110.690 -88.558 0. > 19 H22 ha E 16 15 13 1.096 110.574 30.751 0. 258c258 < 21 N1 n M 20 15 13 1.422 124.082 176.663 -0.54700 --- > 21 N1 nh M 20 15 13 1.422 124.082 176.663 -0.54700 260c260 < 23 C8 c M 21 20 15 1.390 127.011 -36.417 0.56900 --- > 23 C8 c2 M 21 20 15 1.390 127.011 -36.417 0.56900 263c263 < 26 H8 hx E 25 23 21 1.104 111.617 -28.214 0. --- > 26 H8 ha E 25 23 21 1.104 111.617 -28.214 0. 265,266c265,266 < 28 H9 hc E 27 25 23 1.096 109.888 -63.436 0. < 29 H10 hc E 27 25 23 1.098 109.882 52.922 0. --- > 28 H9 ha E 27 25 23 1.096 109.888 -63.436 0. > 29 H10 ha E 27 25 23 1.098 109.882 52.922 0. 268,269c268,269 < 31 H11 hc E 30 27 25 1.097 109.583 67.359 0. < 32 H12 hc E 30 27 25 1.095 109.869 -175.257 0. --- > 31 H11 ha E 30 27 25 1.097 109.583 67.359 0. > 32 H12 ha E 30 27 25 1.095 109.869 -175.257 0. 271,272c271,272 < 34 H13 hc E 33 30 27 1.096 109.618 176.390 0. < 35 H14 hc E 33 30 27 1.097 109.774 -66.476 0. --- > 34 H13 ha E 33 30 27 1.096 109.618 176.390 0. > 35 H14 ha E 33 30 27 1.097 109.774 -66.476 0. 274,275c274,275 < 37 H15 hx E 36 33 30 1.096 111.898 61.313 0. < 38 H16 hx E 36 33 30 1.095 110.171 -176.918 0. --- > 37 H15 ha E 36 33 30 1.096 111.898 61.313 0. > 38 H16 ha E 36 33 30 1.095 110.171 -176.918 0. 279,281c279,281 < 42 H17 hx E 41 39 36 1.094 107.813 54.272 0. < 43 H18 hx E 41 39 36 1.091 108.912 172.565 0. < 44 H19 hx E 41 39 36 1.093 108.663 -66.000 0. --- > 42 H17 ha E 41 39 36 1.094 107.813 54.272 0. > 43 H18 ha E 41 39 36 1.091 108.912 172.565 0. > 44 H19 ha E 41 39 36 1.093 108.663 -66.000 0. 306,308c306,308 < 5 H2 h1 E 4 3 2 1.094 62.972 -141.083 0. < 6 H3 h1 E 4 3 2 1.095 105.740 115.641 0. < 7 H4 h1 E 4 3 2 1.094 50.419 11.563 0. --- > 5 H2 ha E 4 3 2 1.094 62.972 -141.083 0. > 6 H3 ha E 4 3 2 1.095 105.740 115.641 0. > 7 H4 ha E 4 3 2 1.094 50.419 11.563 0. 310c310 < 9 C2 c M 8 4 3 1.357 115.428 111.223 0.63380 --- > 9 C2 c2 M 8 4 3 1.357 115.428 111.223 0.63380 346,347c346,347 < 5 C5 c M 4 3 2 1.223 118.364 -88.988 0.69000 < 6 N2 n S 5 4 3 1.393 126.073 -131.944 -0.73010 --- > 5 C5 c2 M 4 3 2 1.223 118.364 -88.988 0.69000 > 6 N2 n3 S 5 4 3 1.393 126.073 -131.944 -0.73010 349c349 < 8 N1 n M 5 4 3 1.377 126.491 48.215 -0.49000 --- > 8 N1 n3 M 5 4 3 1.377 126.491 48.215 -0.49000 351c351 < 10 C4 c M 8 5 4 1.377 112.095 179.899 0.56900 --- > 10 C4 c2 M 8 5 4 1.377 112.095 179.899 0.56900 356,360c356,360 < 15 H3 hc E 14 13 12 1.095 109.614 179.757 0. < 16 H4 hc E 14 13 12 1.093 111.909 -61.292 0. < 17 H5 hc E 14 13 12 1.094 111.965 60.762 0. < 18 H6 hc E 13 12 10 1.099 109.422 -48.581 0. < 19 H7 hc E 13 12 10 1.098 109.751 -163.481 0. --- > 15 H3 ha E 14 13 12 1.095 109.614 179.757 0. > 16 H4 ha E 14 13 12 1.093 111.909 -61.292 0. > 17 H5 ha E 14 13 12 1.094 111.965 60.762 0. > 18 H6 ha E 13 12 10 1.099 109.422 -48.581 0. > 19 H7 ha E 13 12 10 1.098 109.751 -163.481 0. 396,398c396,398 < 5 H2 hc E 4 3 2 1.094 146.186 57.067 0. < 6 H3 hc E 4 3 2 1.093 99.427 -89.469 0. < 7 H4 hc E 4 3 2 1.094 42.626 20.049 0. --- > 5 H2 ha E 4 3 2 1.094 146.186 57.067 0. > 6 H3 ha E 4 3 2 1.093 99.427 -89.469 0. > 7 H4 ha E 4 3 2 1.094 42.626 20.049 0. 401c401 < 10 N1 n M 8 4 3 1.384 115.726 22.091 -0.66020 --- > 10 N1 n3 M 8 4 3 1.384 115.726 22.091 -0.66020 403,404c403,404 < 12 H5 h1 E 11 10 8 1.096 108.359 -84.748 0. < 13 H6 h1 E 11 10 8 1.094 111.701 34.516 0. --- > 12 H5 ha E 11 10 8 1.096 108.359 -84.748 0. > 13 H6 ha E 11 10 8 1.094 111.701 34.516 0. 408c408 < 17 H7 h1 E 14 11 10 1.100 113.977 -85.409 0. --- > 17 H7 ha E 14 11 10 1.100 113.977 -85.409 0. 410,411c410,411 < 19 H8 hc E 18 14 11 1.097 110.809 86.836 0. < 20 H9 hc E 18 14 11 1.095 111.648 -154.372 0. --- > 19 H8 ha E 18 14 11 1.097 110.809 86.836 0. > 20 H9 ha E 18 14 11 1.095 111.648 -154.372 0. 413,414c413,414 < 22 H10 h1 E 21 18 14 1.101 110.024 -95.992 0. < 23 C7 c M 21 18 14 1.540 108.330 143.019 0.90600 --- > 22 H10 ha E 21 18 14 1.101 110.024 -95.992 0. > 23 C7 c2 M 21 18 14 1.540 108.330 143.019 0.90600 434,435c434,435 < 5 H5 hx E 4 3 2 1.095 86.544 -102.256 0. < 6 H6 hx E 4 3 2 1.095 142.751 139.342 0. --- > 5 H5 ha E 4 3 2 1.095 86.544 -102.256 0. > 6 H6 ha E 4 3 2 1.095 142.751 139.342 0. 437,438c437,438 < 8 H3 hc E 7 4 3 1.097 109.621 -33.812 0. < 9 H4 hc E 7 4 3 1.096 109.579 -150.832 0. --- > 8 H3 ha E 7 4 3 1.097 109.621 -33.812 0. > 9 H4 ha E 7 4 3 1.096 109.579 -150.832 0. 440,441c440,441 < 11 H1 hc E 10 7 4 1.096 109.852 -176.012 0. < 12 H2 hc E 10 7 4 1.097 109.533 66.713 0. --- > 11 H1 ha E 10 7 4 1.096 109.852 -176.012 0. > 12 H2 ha E 10 7 4 1.097 109.533 66.713 0. 443,444c443,444 < 14 H9 hc E 13 10 7 1.095 109.533 175.790 0. < 15 H10 hc E 13 10 7 1.097 109.407 -67.401 0. --- > 14 H9 ha E 13 10 7 1.095 109.533 175.790 0. > 15 H10 ha E 13 10 7 1.097 109.407 -67.401 0. 446,447c446,447 < 17 H7 hx E 16 13 10 1.093 109.491 -174.521 0. < 18 H8 hx E 16 13 10 1.096 111.994 63.560 0. --- > 17 H7 ha E 16 13 10 1.093 109.491 -174.521 0. > 18 H8 ha E 16 13 10 1.096 111.994 63.560 0. 451,452c451,452 < 22 H11 hx E 21 19 16 1.097 106.621 -172.023 0. < 23 H12 hx E 21 19 16 1.097 106.854 -56.487 0. --- > 22 H11 ha E 21 19 16 1.097 106.621 -172.023 0. > 23 H12 ha E 21 19 16 1.097 106.854 -56.487 0. 454c454 < 25 H13 hc E 24 21 19 1.101 109.414 -60.994 0. --- > 25 H13 ha E 24 21 19 1.101 109.414 -60.994 0. 456,457c456,457 < 27 H14 hc E 26 24 21 1.095 110.507 -65.969 0. < 28 H15 hc E 26 24 21 1.097 109.851 52.151 0. --- > 27 H14 ha E 26 24 21 1.095 110.507 -65.969 0. > 28 H15 ha E 26 24 21 1.097 109.851 52.151 0. 459,460c459,460 < 30 H16 hc E 29 26 24 1.096 109.695 64.716 0. < 31 H17 hc E 29 26 24 1.095 109.492 -178.081 0. --- > 30 H16 ha E 29 26 24 1.096 109.695 64.716 0. > 31 H17 ha E 29 26 24 1.095 109.492 -178.081 0. 462,463c462,463 < 33 H18 hc E 32 29 26 1.096 109.775 178.667 0. < 34 H19 hc E 32 29 26 1.097 109.187 -64.217 0. --- > 33 H18 ha E 32 29 26 1.096 109.775 178.667 0. > 34 H19 ha E 32 29 26 1.097 109.187 -64.217 0. 465,467c465,467 < 36 H20 hc E 35 32 29 1.095 111.156 66.644 0. < 37 H21 hc E 35 32 29 1.096 109.913 -173.809 0. < 38 C12 c M 35 32 29 1.513 110.402 -53.360 0.44800 --- > 36 H20 ha E 35 32 29 1.095 111.156 66.644 0. > 37 H21 ha E 35 32 29 1.096 109.913 -173.809 0. > 38 C12 c2 M 35 32 29 1.513 110.402 -53.360 0.44800 498,499c498,499 < 17 H5 h1 E 16 15 14 1.098 108.534 76.750 0. < 18 H6 h1 E 16 15 14 1.095 107.147 -166.847 0. --- > 17 H5 ha E 16 15 14 1.098 108.534 76.750 0. > 18 H6 ha E 16 15 14 1.095 107.147 -166.847 0. 501c501 < 20 H7 h1 E 19 16 15 1.103 110.336 -55.584 0. --- > 20 H7 ha E 19 16 15 1.103 110.336 -55.584 0. 503,504c503,504 < 22 H8 hx E 21 19 16 1.096 112.439 -81.438 0. < 23 H9 hx E 21 19 16 1.096 109.859 41.052 0. --- > 22 H8 ha E 21 19 16 1.096 112.439 -81.438 0. > 23 H9 ha E 21 19 16 1.096 109.859 41.052 0. 508,509c508,509 < 27 H10 hx E 26 24 21 1.096 107.488 -63.311 0. < 28 H11 hx E 26 24 21 1.094 107.535 54.567 0. --- > 27 H10 ha E 26 24 21 1.096 107.488 -63.311 0. > 28 H11 ha E 26 24 21 1.094 107.535 54.567 0. 511,512c511,512 < 30 H12 hc E 29 26 24 1.095 109.603 178.072 0. < 31 H13 hc E 29 26 24 1.098 109.617 -64.936 0. --- > 30 H12 ha E 29 26 24 1.095 109.603 178.072 0. > 31 H13 ha E 29 26 24 1.098 109.617 -64.936 0. 514,515c514,515 < 33 H14 hc E 32 29 26 1.097 109.637 66.298 0. < 34 H15 hc E 32 29 26 1.095 109.914 -176.315 0. --- > 33 H14 ha E 32 29 26 1.097 109.637 66.298 0. > 34 H15 ha E 32 29 26 1.095 109.914 -176.315 0. 517,518c517,518 < 36 H16 hc E 35 32 29 1.095 109.588 176.056 0. < 37 H17 hc E 35 32 29 1.097 109.340 -67.260 0. --- > 36 H16 ha E 35 32 29 1.095 109.588 176.056 0. > 37 H17 ha E 35 32 29 1.097 109.340 -67.260 0. 520,521c520,521 < 39 H18 hx E 38 35 32 1.092 108.973 -173.760 0. < 40 H19 hx E 38 35 32 1.096 112.020 64.329 0. --- > 39 H18 ha E 38 35 32 1.092 108.973 -173.760 0. > 40 H19 ha E 38 35 32 1.096 112.020 64.329 0. 545,547c545,547 < 5 H1 hc E 4 3 2 1.095 81.437 -25.263 0. < 6 H2 hc E 4 3 2 1.094 86.856 84.378 0. < 7 H3 hc E 4 3 2 1.095 157.430 -140.020 0. --- > 5 H1 ha E 4 3 2 1.095 81.437 -25.263 0. > 6 H2 ha E 4 3 2 1.094 86.856 84.378 0. > 7 H3 ha E 4 3 2 1.095 157.430 -140.020 0. 557,558c557,558 < 17 C8 cc M 16 15 13 1.426 107.297 -178.720 -0.18100 < 18 C9 cd M 17 16 15 1.371 106.583 -2.843 -0.33160 --- > 17 C8 c2 M 16 15 13 1.426 107.297 -178.720 -0.18100 > 18 C9 c2 M 17 16 15 1.371 106.583 -2.843 -0.33160 561,562c561,562 < 21 H7 h1 E 20 19 18 1.094 108.038 136.930 0. < 22 H8 h1 E 20 19 18 1.096 106.161 -106.576 0. --- > 21 H7 ha E 20 19 18 1.094 108.038 136.930 0. > 22 H8 ha E 20 19 18 1.096 106.161 -106.576 0. 564,565c564,565 < 24 H9 hx E 23 20 19 1.095 111.537 79.024 0. < 25 H10 hx E 23 20 19 1.094 111.485 -158.749 0. --- > 24 H9 ha E 23 20 19 1.095 111.537 79.024 0. > 25 H10 ha E 23 20 19 1.094 111.485 -158.749 0. 570c570 < 30 H11 hx E 29 26 23 1.102 109.233 68.503 0. --- > 30 H11 ha E 29 26 23 1.102 109.233 68.503 0. 572,573c572,573 < 32 H12 hc E 31 29 26 1.096 109.938 -67.970 0. < 33 H13 hc E 31 29 26 1.098 110.936 50.527 0. --- > 32 H12 ha E 31 29 26 1.096 109.938 -67.970 0. > 33 H13 ha E 31 29 26 1.098 110.936 50.527 0. 575,576c575,576 < 35 H14 hc E 34 31 29 1.098 108.416 61.418 0. < 36 H15 hc E 34 31 29 1.096 109.887 177.626 0. --- > 35 H14 ha E 34 31 29 1.098 108.416 61.418 0. > 36 H15 ha E 34 31 29 1.096 109.887 177.626 0. 578,579c578,579 < 38 H16 hc E 37 34 31 1.097 108.675 -83.480 0. < 39 H17 hc E 37 34 31 1.095 109.669 159.339 0. --- > 38 H16 ha E 37 34 31 1.097 108.675 -83.480 0. > 39 H17 ha E 37 34 31 1.095 109.669 159.339 0. 591,594c591,594 < C5 C7 C6 C8 < C15 C6 C8 C9 < C12 C8 C9 N1 < C10 C5 N1 C9 --- > C8 C5 C6 C7 > C9 C15 C8 C6 > C8 C12 C9 N1 > C9 C10 N1 C5 607,609c607,609 < 5 H1 hc E 4 3 2 1.094 91.623 -72.608 0. < 6 H2 hc E 4 3 2 1.095 127.016 172.241 0. < 7 H3 hc E 4 3 2 1.096 21.733 148.504 0. --- > 5 H1 ha E 4 3 2 1.094 91.623 -72.608 0. > 6 H2 ha E 4 3 2 1.095 127.016 172.241 0. > 7 H3 ha E 4 3 2 1.096 21.733 148.504 0. 611c611 < 9 H4 hc E 8 4 3 1.101 106.154 -32.583 0. --- > 9 H4 ha E 8 4 3 1.101 106.154 -32.583 0. 613c613 < 11 H5 hc E 10 8 4 1.099 109.309 85.923 0. --- > 11 H5 ha E 10 8 4 1.099 109.309 85.923 0. 615,616c615,616 < 13 H6 hc E 12 10 8 1.098 109.787 -54.163 0. < 14 H7 hc E 12 10 8 1.096 111.048 63.212 0. --- > 13 H6 ha E 12 10 8 1.098 109.787 -54.163 0. > 14 H7 ha E 12 10 8 1.096 111.048 63.212 0. 618,619c618,619 < 16 H8 hc E 15 12 10 1.099 107.010 154.908 0. < 17 H9 hc E 15 12 10 1.099 108.369 -92.530 0. --- > 16 H8 ha E 15 12 10 1.099 107.010 154.908 0. > 17 H9 ha E 15 12 10 1.099 108.369 -92.530 0. 622,624c622,624 < 20 H16 hc E 19 18 15 1.097 111.166 179.778 0. < 21 H17 hc E 19 18 15 1.097 111.094 -60.951 0. < 22 H18 hc E 19 18 15 1.093 113.195 59.255 0. --- > 20 H16 ha E 19 18 15 1.097 111.166 179.778 0. > 21 H17 ha E 19 18 15 1.097 111.094 -60.951 0. > 22 H18 ha E 19 18 15 1.093 113.195 59.255 0. 627c627 < 25 C8 ce M 23 18 15 1.333 125.556 -125.674 -0.13560 --- > 25 C8 c2 M 23 18 15 1.333 125.556 -125.674 -0.13560 629c629 < 27 C9 c M 25 23 18 1.470 120.349 -0.157 0.54120 --- > 27 C9 c2 M 25 23 18 1.470 120.349 -0.157 0.54120 631c631 < 29 C10 ce M 27 25 23 1.496 118.437 2.414 -0.12380 --- > 29 C10 c2 M 27 25 23 1.496 118.437 2.414 -0.12380 633,635c633,635 < 31 H13 hc E 30 29 27 1.095 111.176 35.903 0. < 32 H14 hc E 30 29 27 1.094 112.504 153.553 0. < 33 H15 hc E 30 29 27 1.094 110.378 -84.262 0. --- > 31 H13 ha E 30 29 27 1.095 111.176 35.903 0. > 32 H14 ha E 30 29 27 1.094 112.504 153.553 0. > 33 H15 ha E 30 29 27 1.094 110.378 -84.262 0. 638c638 < 36 H12 h1 E 35 34 29 1.103 106.748 84.192 0. --- > 36 H12 ha E 35 34 29 1.103 106.748 84.192 0. 640c640 < 38 C13 c M 37 35 34 1.373 110.935 -146.663 0.65900 --- > 38 C13 c2 M 37 35 34 1.373 110.935 -146.663 0.65900 647c647 < C6 C8 C7 H10 --- > C8 C6 C7 H10 650,651c650,651 < C11 C9 C10 C14 < C6 C12 C11 C10 --- > C9 C11 C10 C14 > C10 C6 C11 C12 665,666c665,666 < 5 H11 hc E 4 3 2 1.098 40.901 97.995 0. < 6 H12 hc E 4 3 2 1.098 68.133 -61.901 0. --- > 5 H11 ha E 4 3 2 1.098 40.901 97.995 0. > 6 H12 ha E 4 3 2 1.098 68.133 -61.901 0. 678,679c678,679 < 18 H7 hc E 17 16 14 1.097 109.740 -43.893 0. < 19 H8 hc E 17 16 14 1.097 108.202 72.902 0. --- > 18 H7 ha E 17 16 14 1.097 109.740 -43.893 0. > 19 H8 ha E 17 16 14 1.097 108.202 72.902 0. 681,682c681,682 < 21 H9 hc E 20 17 16 1.099 109.068 75.894 0. < 22 H10 hc E 20 17 16 1.098 109.212 -168.530 0. --- > 21 H9 ha E 20 17 16 1.099 109.068 75.894 0. > 22 H10 ha E 20 17 16 1.098 109.212 -168.530 0. 684c684 < 24 N2 n S 23 20 17 1.443 111.766 -65.287 -0.73010 --- > 24 N2 n3 S 23 20 17 1.443 111.766 -65.287 -0.73010 686c686 < 26 C11 c M 23 20 17 1.530 110.233 -177.932 0.56900 --- > 26 C11 c2 M 23 20 17 1.530 110.233 -177.932 0.56900 688c688 < 28 N1 n M 26 23 20 1.376 107.047 118.783 -0.49000 --- > 28 N1 n3 M 26 23 20 1.376 107.047 118.783 -0.49000 690c690 < 30 C12 c M 28 26 23 1.378 112.012 0.027 0.69000 --- > 30 C12 c2 M 28 26 23 1.378 112.012 0.027 0.69000 717,719c717,719 < 5 H2 h1 E 4 3 2 1.095 157.649 134.319 0. < 6 H3 h1 E 4 3 2 1.094 90.052 -83.070 0. < 7 H4 h1 E 4 3 2 1.094 78.183 26.996 0. --- > 5 H2 ha E 4 3 2 1.095 157.649 134.319 0. > 6 H3 ha E 4 3 2 1.094 90.052 -83.070 0. > 7 H4 ha E 4 3 2 1.094 78.183 26.996 0. 722c722 < 10 C2 cc M 8 4 3 1.354 122.965 12.879 -0.06760 --- > 10 C2 c2 M 8 4 3 1.354 122.965 12.879 -0.06760 724c724 < 12 N2 nc E 11 10 8 1.349 114.088 -178.967 -0.70680 --- > 12 N2 n2 E 11 10 8 1.349 114.088 -178.967 -0.70680 726,730c726,730 < 14 H5 h1 E 13 11 10 1.094 109.590 178.988 0. < 15 H6 h1 E 13 11 10 1.093 108.422 -61.238 0. < 16 H7 h1 E 13 11 10 1.092 108.530 59.323 0. < 17 C3 cd M 10 8 4 1.382 134.149 -0.195 -0.18100 < 18 C4 cd M 17 10 8 1.417 104.730 178.664 0.10780 --- > 14 H5 ha E 13 11 10 1.094 109.590 178.988 0. > 15 H6 ha E 13 11 10 1.093 108.422 -61.238 0. > 16 H7 ha E 13 11 10 1.092 108.530 59.323 0. > 17 C3 c2 M 10 8 4 1.382 134.149 -0.195 -0.18100 > 18 C4 c2 M 17 10 8 1.417 104.730 178.664 0.10780 732,733c732,733 < 20 H8 hc E 19 18 17 1.096 110.788 138.450 0. < 21 H9 hc E 19 18 17 1.097 108.798 -103.576 0. --- > 20 H8 ha E 19 18 17 1.096 110.788 138.450 0. > 21 H9 ha E 19 18 17 1.097 108.798 -103.576 0. 735,736c735,736 < 23 H10 hc E 22 19 18 1.097 109.518 76.043 0. < 24 H11 hc E 22 19 18 1.096 109.389 -166.973 0. --- > 23 H10 ha E 22 19 18 1.097 109.518 76.043 0. > 24 H11 ha E 22 19 18 1.096 109.389 -166.973 0. 738,739c738,739 < 26 H12 hc E 25 22 19 1.095 109.917 -177.206 0. < 27 H13 hc E 25 22 19 1.098 108.865 -60.403 0. --- > 26 H12 ha E 25 22 19 1.095 109.917 -177.206 0. > 27 H13 ha E 25 22 19 1.098 108.865 -60.403 0. 741,742c741,742 < 29 H14 hc E 28 25 22 1.094 108.798 -166.360 0. < 30 H15 hc E 28 25 22 1.096 109.166 76.414 0. --- > 29 H14 ha E 28 25 22 1.094 108.798 -166.360 0. > 30 H15 ha E 28 25 22 1.096 109.166 76.414 0. 747c747 < C1 C2 N1 H1 --- > C2 C1 N1 H1 749,751c749,751 < C5 C2 N3 N2 < C9 C2 C3 C4 < C6 C3 C4 N2 --- > C2 C5 N3 N2 > C4 C2 C3 C9 > C3 C6 C4 N2 764,766c764,766 < 5 H3 hc E 4 3 2 1.094 99.364 -36.562 0. < 6 H4 hc E 4 3 2 1.094 65.424 70.017 0. < 7 H5 hc E 4 3 2 1.094 151.058 156.147 0. --- > 5 H3 ha E 4 3 2 1.094 99.364 -36.562 0. > 6 H4 ha E 4 3 2 1.094 65.424 70.017 0. > 7 H5 ha E 4 3 2 1.094 151.058 156.147 0. 769c769 < 10 N1 n M 8 4 3 1.388 111.243 -93.424 -0.54700 --- > 10 N1 nh M 8 4 3 1.388 111.243 -93.424 -0.54700 806,807c806,807 < 5 C7 c M 4 3 2 1.227 121.726 99.155 0.54380 < 6 N2 n B 5 4 3 1.374 123.941 48.344 -0.80000 --- > 5 C7 c2 M 4 3 2 1.227 121.726 99.155 0.54380 > 6 N2 n3 B 5 4 3 1.374 123.941 48.344 -0.80000 816c816 < 15 N1 no B 14 12 10 1.458 119.461 -179.993 0.90700 --- > 15 N1 nh B 14 12 10 1.458 119.461 -179.993 0.90700 847,848c847,848 < 6 H3 h4 E 5 4 3 1.081 128.977 163.776 0.15000 < 7 N2 nd M 5 4 3 1.340 112.103 -16.256 -0.70680 --- > 6 H3 ha E 5 4 3 1.081 128.977 163.776 0.15000 > 7 N2 n2 M 5 4 3 1.340 112.103 -16.256 -0.70680 851,855c851,855 < 10 C3 cd M 8 7 5 1.362 113.320 0.023 -0.02560 < 11 N3 nd M 10 8 7 1.354 125.480 179.941 -0.57600 < 12 C4 cc M 11 10 8 1.301 111.742 179.994 0.45000 < 13 H4 h5 E 12 11 10 1.101 121.459 179.964 0.06000 < 14 N4 n M 12 11 10 1.396 125.655 0.044 -0.49000 --- > 10 C3 c2 M 8 7 5 1.362 113.320 0.023 -0.02560 > 11 N3 n2 M 10 8 7 1.354 125.480 179.941 -0.57600 > 12 C4 c2 M 11 10 8 1.301 111.742 179.994 0.45000 > 13 H4 ha E 12 11 10 1.101 121.459 179.964 0.06000 > 14 N4 na M 12 11 10 1.396 125.655 0.044 -0.49000 857c857 < 16 C5 c M 14 12 11 1.398 123.507 -0.007 0.71600 --- > 16 C5 c2 M 14 12 11 1.398 123.507 -0.007 0.71600 863c863 < C5 C1 C2 C3 --- > C5 C3 C2 C1 866,868c866,868 < C2 N1 C3 N3 < H4 N4 C4 N3 < C5 C4 N4 H2 --- > C2 N3 C3 N1 > H4 N3 C4 N4 > C4 C5 N4 H2 883c883 < 6 H3 h4 E 5 4 3 1.081 132.956 163.371 0.15000 --- > 6 H3 ha E 5 4 3 1.081 132.956 163.371 0.15000 886,891c886,891 < 9 N1 nc M 7 5 4 1.350 114.102 -0.063 -0.70680 < 10 C3 cd M 9 7 5 1.331 102.464 0.047 0.41380 < 11 N3 nd M 10 9 7 1.403 123.685 179.946 -0.57500 < 12 C4 cc M 11 10 9 1.299 112.701 -179.985 0.45000 < 13 H4 h5 E 12 11 10 1.102 120.447 -179.939 0.06000 < 14 N4 n M 12 11 10 1.392 127.265 0.013 -0.49000 --- > 9 N1 n2 M 7 5 4 1.350 114.102 -0.063 -0.70680 > 10 C3 c2 M 9 7 5 1.331 102.464 0.047 0.41380 > 11 N3 n2 M 10 9 7 1.403 123.685 179.946 -0.57500 > 12 C4 c2 M 11 10 9 1.299 112.701 -179.985 0.45000 > 13 H4 ha E 12 11 10 1.102 120.447 -179.939 0.06000 > 14 N4 na M 12 11 10 1.392 127.265 0.013 -0.49000 893c893 < 16 C5 c M 14 12 11 1.390 123.481 0.001 0.71600 --- > 16 C5 c2 M 14 12 11 1.390 123.481 0.001 0.71600 899c899 < C5 C1 C2 C3 --- > C5 C3 C2 C1 902,904c902,904 < C2 N1 C3 N3 < H4 N4 C4 N3 < C5 C4 N4 H2 --- > C2 N3 C3 N1 > H4 N3 C4 N4 > C4 C5 N4 H2 928c928 < 15 C7 ce M 14 12 10 1.468 120.748 -179.969 -0.17840 --- > 15 C7 c2 M 14 12 10 1.468 120.748 -179.969 -0.17840 930c930 < 17 C8 cf M 15 14 12 1.343 124.888 -76.539 0.12440 --- > 17 C8 c2 M 15 14 12 1.343 124.888 -76.539 0.12440 932,933c932,933 < 19 C9 c M 17 15 14 1.486 116.462 -179.870 0.49560 < 20 H7 h4 E 19 17 15 1.103 115.778 -0.300 0.06000 --- > 19 C9 c2 M 17 15 14 1.486 116.462 -179.870 0.49560 > 20 H7 ha E 19 17 15 1.103 115.778 -0.300 0.06000 943,945c943,945 < C5 C3 C4 C7 < C4 C8 C7 H6 < Br1 C9 C8 C7 --- > C7 C5 C4 C3 > C8 C4 C7 H6 > Br1 C7 C8 C9 ---------------------------------------