! ! ! This file was generated by PRODRG version AA050207.0507 ! PRODRG written by Daan van Aalten and Alexander Schuettelkopf ! ! Questions/comments to dava@davapc1.bioch.dundee.ac.uk ! ! When using this software in a publication, cite: ! A. W. Schuettelkopf and D. M. F. van Aalten (2004). ! PRODRG - a tool for high-throughput crystallography ! of protein-ligand complexes. ! Acta Crystallogr. D60, 1355--1363. ! ! ! *** NOTE *** IF YOU USE MORE THAN ONE PRODRG-GENERATED TOPOLOGY IN CNS, ! PLEASE CAREFULLY READ THE FAQ AS THIS MAY CAUSE PROBLEMS ! ! set echo=on message=on end evaluate ($pd_x = 1.0) BOND H_1 PS_1 1000.000 1.000 BOND PS_1 P_C2 1000.000 1.830 BOND P_C2 1H2_ 1000.000 1.090 BOND P_C2 2H2_ 1000.000 1.090 BOND P_C2 P_C3 1000.000 1.530 BOND P_C3 1H3_ 1000.000 1.090 BOND P_C3 2H3_ 1000.000 1.090 BOND P_C3 PN_4 1000.000 1.470 BOND PN_4 HN_4 1000.000 1.000 BOND PN_4 PC_5 1000.000 1.340 BOND PC_5 PO_5 1000.000 1.230 BOND PC_5 P_C6 1000.000 1.530 BOND P_C6 1H_6 1000.000 1.090 BOND P_C6 2H_6 1000.000 1.090 BOND P_C6 PC_7 1000.000 1.530 BOND PC_7 1H_7 1000.000 1.090 BOND PC_7 2H_7 1000.000 1.090 BOND PC_7 PN_8 1000.000 1.470 BOND PN_8 HN_8 1000.000 1.000 BOND PN_8 PC_9 1000.000 1.340 BOND PC_9 PO_9 1000.000 1.230 BOND PC_9 C_10 1000.000 1.530 BOND C_10 H_10 1000.000 1.090 BOND C_10 O_10 1000.000 1.430 BOND C_10 C_11 1000.000 1.530 BOND O_10 H_O1 1000.000 1.000 BOND C_11 C_13 1000.000 1.530 BOND C_11 C_14 1000.000 1.530 BOND C_11 C_12 1000.000 1.530 BOND C_13 2H_3 1000.000 1.090 BOND C_13 3H_3 1000.000 1.090 BOND C_13 1H_3 1000.000 1.090 BOND C_14 2H_4 1000.000 1.090 BOND C_14 3H_4 1000.000 1.090 BOND C_14 1H_4 1000.000 1.090 BOND C_12 1H_2 1000.000 1.090 BOND C_12 2H_2 1000.000 1.090 BOND C_12 AO_6 1000.000 1.430 BOND AO_6 AP_2 1000.000 1.610 BOND AP_2 AO_4 1000.000 1.480 BOND AP_2 AO_5 1000.000 1.480 BOND AP_2 AO_3 1000.000 1.610 BOND AO_3 AP_1 1000.000 1.610 BOND AP_1 AO_2 1000.000 1.480 BOND AP_1 AO_1 1000.000 1.480 BOND AP_1 O_5* 1000.000 1.610 BOND O_5* C_5* 1000.000 1.430 BOND C_5* H_51 1000.000 1.090 BOND C_5* H_52 1000.000 1.090 BOND C_5* C_4* 1000.000 1.520 BOND C_4* H_4* 1000.000 1.090 BOND C_4* O_4* 1000.000 1.435 BOND C_4* C_3* 1000.000 1.520 BOND O_4* C_1* 1000.000 1.435 BOND C_3* H_3* 1000.000 1.090 BOND C_3* O_3* 1000.000 1.435 BOND C_3* C_2* 1000.000 1.520 BOND O_3* P_3* 1000.000 1.610 BOND P_3* AO_8 1000.000 1.610 BOND P_3* AO_9 1000.000 1.610 BOND P_3* AO_7 1000.000 1.480 BOND C_2* H_2* 1000.000 1.090 BOND C_2* O_2* 1000.000 1.435 BOND C_2* C_1* 1000.000 1.520 BOND O_2* H_O2 1000.000 1.000 BOND C_1* H_1* 1000.000 1.090 BOND C_1* N_9 1000.000 1.480 BOND N_9 C_8 1000.000 1.330 BOND N_9 C_4 1000.000 1.330 BOND C_8 H_8 1000.000 1.090 BOND C_8 N_7 1000.000 1.330 BOND N_7 C_5 1000.000 1.330 BOND C_5 C_4 1000.000 1.330 BOND C_5 C_6 1000.000 1.330 BOND C_4 N_3 1000.000 1.340 BOND N_3 C_2 1000.000 1.400 BOND C_2 H_2 1000.000 1.090 BOND C_2 N_1 1000.000 1.400 BOND N_1 C_6 1000.000 1.340 BOND C_6 N_6 1000.000 1.330 BOND N_6 H_62 1000.000 1.000 BOND N_6 H_61 1000.000 1.000 ANGLE H_1 PS_1 P_C2 500.00 109.500 ANGLE PS_1 P_C2 1H2_ 500.00 113.000 ANGLE PS_1 P_C2 2H2_ 500.00 113.000 ANGLE PS_1 P_C2 P_C3 500.00 113.000 ANGLE 1H2_ P_C2 2H2_ 500.00 109.500 ANGLE 1H2_ P_C2 P_C3 500.00 109.500 ANGLE 2H2_ P_C2 P_C3 500.00 109.500 ANGLE P_C2 P_C3 1H3_ 500.00 109.500 ANGLE P_C2 P_C3 2H3_ 500.00 109.500 ANGLE P_C2 P_C3 PN_4 500.00 109.500 ANGLE 1H3_ P_C3 2H3_ 500.00 109.500 ANGLE 1H3_ P_C3 PN_4 500.00 109.500 ANGLE 2H3_ P_C3 PN_4 500.00 109.500 ANGLE P_C3 PN_4 HN_4 500.00 115.000 ANGLE P_C3 PN_4 PC_5 500.00 122.000 ANGLE HN_4 PN_4 PC_5 500.00 123.000 ANGLE PN_4 PC_5 PO_5 500.00 124.000 ANGLE PN_4 PC_5 P_C6 500.00 115.000 ANGLE PO_5 PC_5 P_C6 500.00 121.000 ANGLE PC_5 P_C6 1H_6 500.00 109.500 ANGLE PC_5 P_C6 2H_6 500.00 109.500 ANGLE PC_5 P_C6 PC_7 500.00 109.500 ANGLE 1H_6 P_C6 2H_6 500.00 109.500 ANGLE 1H_6 P_C6 PC_7 500.00 109.500 ANGLE 2H_6 P_C6 PC_7 500.00 109.500 ANGLE P_C6 PC_7 1H_7 500.00 109.500 ANGLE P_C6 PC_7 2H_7 500.00 109.500 ANGLE P_C6 PC_7 PN_8 500.00 109.500 ANGLE 1H_7 PC_7 2H_7 500.00 109.500 ANGLE 1H_7 PC_7 PN_8 500.00 109.500 ANGLE 2H_7 PC_7 PN_8 500.00 109.500 ANGLE PC_7 PN_8 HN_8 500.00 115.000 ANGLE PC_7 PN_8 PC_9 500.00 122.000 ANGLE HN_8 PN_8 PC_9 500.00 123.000 ANGLE PN_8 PC_9 PO_9 500.00 124.000 ANGLE PN_8 PC_9 C_10 500.00 115.000 ANGLE PO_9 PC_9 C_10 500.00 121.000 ANGLE PC_9 C_10 H_10 500.00 109.500 ANGLE PC_9 C_10 O_10 500.00 109.500 ANGLE PC_9 C_10 C_11 500.00 109.500 ANGLE H_10 C_10 O_10 500.00 109.500 ANGLE H_10 C_10 C_11 500.00 109.500 ANGLE O_10 C_10 C_11 500.00 109.500 ANGLE C_10 O_10 H_O1 500.00 109.500 ANGLE C_10 C_11 C_13 500.00 109.500 ANGLE C_10 C_11 C_14 500.00 109.500 ANGLE C_10 C_11 C_12 500.00 109.500 ANGLE C_13 C_11 C_14 500.00 109.500 ANGLE C_13 C_11 C_12 500.00 109.500 ANGLE C_14 C_11 C_12 500.00 109.500 ANGLE C_11 C_13 2H_3 500.00 109.500 ANGLE C_11 C_13 3H_3 500.00 109.500 ANGLE C_11 C_13 1H_3 500.00 109.500 ANGLE 2H_3 C_13 3H_3 500.00 109.500 ANGLE 2H_3 C_13 1H_3 500.00 109.500 ANGLE 3H_3 C_13 1H_3 500.00 109.500 ANGLE C_11 C_14 2H_4 500.00 109.500 ANGLE C_11 C_14 3H_4 500.00 109.500 ANGLE C_11 C_14 1H_4 500.00 109.500 ANGLE 2H_4 C_14 3H_4 500.00 109.500 ANGLE 2H_4 C_14 1H_4 500.00 109.500 ANGLE 3H_4 C_14 1H_4 500.00 109.500 ANGLE C_11 C_12 1H_2 500.00 109.500 ANGLE C_11 C_12 2H_2 500.00 109.500 ANGLE C_11 C_12 AO_6 500.00 109.500 ANGLE 1H_2 C_12 2H_2 500.00 109.500 ANGLE 1H_2 C_12 AO_6 500.00 109.500 ANGLE 2H_2 C_12 AO_6 500.00 109.500 ANGLE C_12 AO_6 AP_2 500.00 120.000 ANGLE AO_6 AP_2 AO_4 500.00 109.600 ANGLE AO_6 AP_2 AO_5 500.00 109.600 ANGLE AO_6 AP_2 AO_3 500.00 103.000 ANGLE AO_4 AP_2 AO_5 500.00 120.000 ANGLE AO_4 AP_2 AO_3 500.00 109.600 ANGLE AO_5 AP_2 AO_3 500.00 109.600 ANGLE AP_2 AO_3 AP_1 500.00 120.000 ANGLE AO_3 AP_1 AO_2 500.00 109.600 ANGLE AO_3 AP_1 AO_1 500.00 109.600 ANGLE AO_3 AP_1 O_5* 500.00 103.000 ANGLE AO_2 AP_1 AO_1 500.00 120.000 ANGLE AO_2 AP_1 O_5* 500.00 109.600 ANGLE AO_1 AP_1 O_5* 500.00 109.600 ANGLE AP_1 O_5* C_5* 500.00 120.000 ANGLE O_5* C_5* H_51 500.00 109.500 ANGLE O_5* C_5* H_52 500.00 109.500 ANGLE O_5* C_5* C_4* 500.00 109.500 ANGLE H_51 C_5* H_52 500.00 109.500 ANGLE H_51 C_5* C_4* 500.00 109.500 ANGLE H_52 C_5* C_4* 500.00 109.500 ANGLE C_5* C_4* H_4* 500.00 109.500 ANGLE C_5* C_4* O_4* 500.00 109.500 ANGLE C_5* C_4* C_3* 500.00 109.500 ANGLE H_4* C_4* O_4* 500.00 109.500 ANGLE H_4* C_4* C_3* 500.00 109.500 ANGLE O_4* C_4* C_3* 500.00 104.000 ANGLE C_4* O_4* C_1* 500.00 104.000 ANGLE C_4* C_3* H_3* 500.00 109.500 ANGLE C_4* C_3* O_3* 500.00 109.500 ANGLE C_4* C_3* C_2* 500.00 104.000 ANGLE H_3* C_3* O_3* 500.00 109.500 ANGLE H_3* C_3* C_2* 500.00 109.500 ANGLE O_3* C_3* C_2* 500.00 109.500 ANGLE C_3* O_3* P_3* 500.00 120.000 ANGLE O_3* P_3* AO_8 500.00 103.000 ANGLE O_3* P_3* AO_9 500.00 103.000 ANGLE O_3* P_3* AO_7 500.00 109.600 ANGLE AO_8 P_3* AO_9 500.00 103.000 ANGLE AO_8 P_3* AO_7 500.00 109.600 ANGLE AO_9 P_3* AO_7 500.00 109.600 ANGLE C_3* C_2* H_2* 500.00 109.500 ANGLE C_3* C_2* O_2* 500.00 109.500 ANGLE C_3* C_2* C_1* 500.00 104.000 ANGLE H_2* C_2* O_2* 500.00 109.500 ANGLE H_2* C_2* C_1* 500.00 109.500 ANGLE O_2* C_2* C_1* 500.00 109.500 ANGLE C_2* O_2* H_O2 500.00 109.500 ANGLE O_4* C_1* C_2* 500.00 104.000 ANGLE O_4* C_1* H_1* 500.00 109.500 ANGLE O_4* C_1* N_9 500.00 109.500 ANGLE C_2* C_1* H_1* 500.00 109.500 ANGLE C_2* C_1* N_9 500.00 111.000 ANGLE H_1* C_1* N_9 500.00 109.500 ANGLE C_1* N_9 C_8 500.00 125.000 ANGLE C_1* N_9 C_4 500.00 125.000 ANGLE C_8 N_9 C_4 500.00 108.000 ANGLE N_9 C_8 H_8 500.00 126.000 ANGLE N_9 C_8 N_7 500.00 108.000 ANGLE H_8 C_8 N_7 500.00 126.000 ANGLE C_8 N_7 C_5 500.00 108.000 ANGLE N_7 C_5 C_4 500.00 108.000 ANGLE N_7 C_5 C_6 500.00 132.000 ANGLE C_4 C_5 C_6 500.00 120.000 ANGLE N_9 C_4 C_5 500.00 108.000 ANGLE N_9 C_4 N_3 500.00 132.000 ANGLE C_5 C_4 N_3 500.00 120.000 ANGLE C_4 N_3 C_2 500.00 120.000 ANGLE N_3 C_2 H_2 500.00 120.000 ANGLE N_3 C_2 N_1 500.00 120.000 ANGLE H_2 C_2 N_1 500.00 120.000 ANGLE C_2 N_1 C_6 500.00 120.000 ANGLE C_5 C_6 N_1 500.00 120.000 ANGLE C_5 C_6 N_6 500.00 115.000 ANGLE N_1 C_6 N_6 500.00 120.000 ANGLE C_6 N_6 H_62 500.00 120.000 ANGLE C_6 N_6 H_61 500.00 120.000 ANGLE H_62 N_6 H_61 500.00 120.000 IMPR P_C2 PS_1 2H2_ 1H2_ 500.00 0 35.264 IMPR P_C3 P_C2 2H3_ 1H3_ 500.00 0 35.264 IMPR PN_4 P_C3 HN_4 PC_5 500.00 0 0.00 IMPR PC_5 PN_4 PO_5 P_C6 500.00 0 0.00 IMPR P_C6 PC_5 2H_6 1H_6 500.00 0 35.264 IMPR PC_7 P_C6 2H_7 1H_7 500.00 0 35.264 IMPR PN_8 PC_7 HN_8 PC_9 500.00 0 0.00 IMPR PC_9 PN_8 PO_9 C_10 500.00 0 0.00 IMPR C_10 PC_9 O_10 C_11 500.00 0 35.264 IMPR C_11 C_10 C_13 C_14 500.00 0 35.264 IMPR C_13 C_11 2H_3 3H_3 500.00 0 35.264 IMPR C_14 C_11 2H_4 3H_4 500.00 0 35.264 IMPR C_12 C_11 2H_2 1H_2 500.00 0 35.264 IMPR AP_2 AO_6 AO_5 AO_4 500.00 0 35.264 IMPR AP_1 AO_3 AO_1 AO_2 500.00 0 35.264 IMPR C_5* O_5* H_52 H_51 500.00 0 35.264 IMPR C_4* C_5* C_3* O_4* 500.00 0 35.264 IMPR C_3* C_4* C_2* O_3* 500.00 0 35.264 IMPR P_3* O_3* AO_8 AO_9 500.00 0 35.264 IMPR C_2* C_3* C_1* O_2* 500.00 0 35.264 IMPR C_1* N_9 O_4* C_2* 500.00 0 35.264 IMPR N_9 C_1* C_8 C_4 500.00 0 0.00 IMPR C_8 N_9 N_7 H_8 500.00 0 0.00 IMPR C_5 N_7 C_6 C_4 500.00 0 0.00 IMPR C_4 N_9 N_3 C_5 500.00 0 0.00 IMPR C_2 N_3 N_1 H_2 500.00 0 0.00 IMPR C_6 C_5 N_6 N_1 500.00 0 0.00 IMPR N_6 C_6 H_61 H_62 500.00 0 0.00 IMPR N_9 C_8 N_7 C_5 500.00 0 0.00 IMPR C_8 N_7 C_5 C_4 500.00 0 0.00 IMPR N_7 C_5 C_4 N_9 500.00 0 0.00 IMPR C_5 C_4 N_9 C_8 500.00 0 0.00 IMPR C_4 N_9 C_8 N_7 500.00 0 0.00 IMPR C_5 C_4 N_3 C_2 500.00 0 0.00 IMPR C_4 N_3 C_2 N_1 500.00 0 0.00 IMPR N_3 C_2 N_1 C_6 500.00 0 0.00 IMPR C_2 N_1 C_6 C_5 500.00 0 0.00 IMPR N_1 C_6 C_5 C_4 500.00 0 0.00 IMPR C_6 C_5 C_4 N_3 500.00 0 0.00 DIHE C_5 C_6 N_6 H_61 20.00 2 180.000 !to keep the NH2 in the plane DIHE N_1 C_6 N_6 H_62 20.00 2 180.000 !to keep the NH2 in the plane !DIHE PN_4 P_C3 P_C2 PS_1 0.00 3 0.000 !DIHE P_C2 P_C3 PN_4 PC_5 0.00 6 180.000 !DIHE P_C6 PC_5 PN_4 P_C3 0.00 2 180.000 !DIHE PC_7 P_C6 PC_5 PN_4 0.00 6 0.000 !DIHE PN_8 PC_7 P_C6 PC_5 0.00 3 0.000 !DIHE P_C6 PC_7 PN_8 PC_9 0.00 6 180.000 !DIHE C_10 PC_9 PN_8 PC_7 0.00 2 180.000 !DIHE C_11 C_10 PC_9 PN_8 0.00 6 0.000 !DIHE PC_9 C_10 O_10 H_O1 0.00 3 0.000 !DIHE C_12 C_11 C_10 PC_9 0.00 3 0.000 !DIHE 1H_3 C_13 C_11 C_10 0.00 3 0.000 !DIHE 1H_4 C_14 C_11 C_10 0.00 3 0.000 !DIHE AO_6 C_12 C_11 C_10 0.00 3 0.000 !DIHE C_11 C_12 AO_6 AP_2 0.00 3 0.000 !DIHE C_12 AO_6 AP_2 AO_3 0.00 2 0.000 !DIHE AP_1 AO_3 AP_2 AO_6 0.00 2 0.000 !DIHE AP_2 AO_3 AP_1 O_5* 0.00 2 0.000 !DIHE C_5* O_5* AP_1 AO_3 0.00 2 0.000 !DIHE C_4* C_5* O_5* AP_1 0.00 3 0.000 !DIHE C_3* C_4* C_5* O_5* 0.00 3 0.000 !DIHE C_5* C_4* O_4* C_1* 0.00 3 0.000 !DIHE C_2* C_3* C_4* C_5* 0.00 3 0.000 !DIHE N_9 C_1* O_4* C_4* 0.00 3 0.000 !DIHE C_4* C_3* O_3* P_3* 0.00 3 0.000 !DIHE C_1* C_2* C_3* C_4* 0.00 3 0.000 !DIHE C_3* O_3* P_3* AO_7 0.00 2 0.000 !DIHE C_3* C_2* O_2* H_O2 0.00 3 0.000 !DIHE N_9 C_1* C_2* C_3* 0.00 3 0.000 !DIHE O_4* C_1* N_9 C_4 0.00 3 0.000 !DIHE C_5 C_6 N_6 H_61 0.00 2 180.000 NONBONDED H_1 0.10000 2.13816 0.10000 2.13273 NONBONDED PS_1 0.10000 3.20724 0.10000 3.33273 NONBONDED P_C2 0.10000 3.02906 0.10000 3.13273 NONBONDED 1H2_ 0.10000 2.13816 0.10000 2.13273 NONBONDED 2H2_ 0.10000 2.13816 0.10000 2.13273 NONBONDED P_C3 0.10000 3.02906 0.10000 3.13273 NONBONDED 1H3_ 0.10000 2.13816 0.10000 2.13273 NONBONDED 2H3_ 0.10000 2.13816 0.10000 2.13273 NONBONDED PN_4 0.10000 2.76179 0.10000 2.83273 NONBONDED HN_4 0.10000 2.13816 0.10000 2.13273 NONBONDED PC_5 0.10000 3.02906 0.10000 3.13273 NONBONDED PO_5 0.10000 2.70833 0.10000 2.77273 NONBONDED P_C6 0.10000 3.02906 0.10000 3.13273 NONBONDED 1H_6 0.10000 2.13816 0.10000 2.13273 NONBONDED 2H_6 0.10000 2.13816 0.10000 2.13273 NONBONDED PC_7 0.10000 3.02906 0.10000 3.13273 NONBONDED 1H_7 0.10000 2.13816 0.10000 2.13273 NONBONDED 2H_7 0.10000 2.13816 0.10000 2.13273 NONBONDED PN_8 0.10000 2.76179 0.10000 2.83273 NONBONDED HN_8 0.10000 2.13816 0.10000 2.13273 NONBONDED PC_9 0.10000 3.02906 0.10000 3.13273 NONBONDED PO_9 0.10000 2.70833 0.10000 2.77273 NONBONDED C_10 0.10000 3.02906 0.10000 3.13273 NONBONDED H_10 0.10000 2.13816 0.10000 2.13273 NONBONDED O_10 0.10000 2.70833 0.10000 2.77273 NONBONDED H_O1 0.10000 2.13816 0.10000 2.13273 NONBONDED C_11 0.10000 3.02906 0.10000 3.13273 NONBONDED C_13 0.10000 3.02906 0.10000 3.13273 NONBONDED 2H_3 0.10000 2.13816 0.10000 2.13273 NONBONDED 3H_3 0.10000 2.13816 0.10000 2.13273 NONBONDED 1H_3 0.10000 2.13816 0.10000 2.13273 NONBONDED C_14 0.10000 3.02906 0.10000 3.13273 NONBONDED 2H_4 0.10000 2.13816 0.10000 2.13273 NONBONDED 3H_4 0.10000 2.13816 0.10000 2.13273 NONBONDED 1H_4 0.10000 2.13816 0.10000 2.13273 NONBONDED C_12 0.10000 3.02906 0.10000 3.13273 NONBONDED 1H_2 0.10000 2.13816 0.10000 2.13273 NONBONDED 2H_2 0.10000 2.13816 0.10000 2.13273 NONBONDED AO_6 0.10000 2.70833 0.10000 2.77273 NONBONDED AP_2 0.10000 3.20724 0.10000 3.33273 NONBONDED AO_4 0.10000 2.70833 0.10000 2.77273 NONBONDED AO_5 0.10000 2.70833 0.10000 2.77273 NONBONDED AO_3 0.10000 2.70833 0.10000 2.77273 NONBONDED AP_1 0.10000 3.20724 0.10000 3.33273 NONBONDED AO_2 0.10000 2.70833 0.10000 2.77273 NONBONDED AO_1 0.10000 2.70833 0.10000 2.77273 NONBONDED O_5* 0.10000 2.70833 0.10000 2.77273 NONBONDED C_5* 0.10000 3.02906 0.10000 3.13273 NONBONDED H_51 0.10000 2.13816 0.10000 2.13273 NONBONDED H_52 0.10000 2.13816 0.10000 2.13273 NONBONDED C_4* 0.10000 3.02906 0.10000 3.13273 NONBONDED H_4* 0.10000 2.13816 0.10000 2.13273 NONBONDED O_4* 0.10000 2.70833 0.10000 2.77273 NONBONDED C_3* 0.10000 3.02906 0.10000 3.13273 NONBONDED H_3* 0.10000 2.13816 0.10000 2.13273 NONBONDED O_3* 0.10000 2.70833 0.10000 2.77273 NONBONDED P_3* 0.10000 3.20724 0.10000 3.33273 NONBONDED AO_8 0.10000 2.70833 0.10000 2.77273 NONBONDED AO_9 0.10000 2.70833 0.10000 2.77273 NONBONDED AO_7 0.10000 2.70833 0.10000 2.77273 NONBONDED C_2* 0.10000 3.02906 0.10000 3.13273 NONBONDED H_2* 0.10000 2.13816 0.10000 2.13273 NONBONDED O_2* 0.10000 2.70833 0.10000 2.77273 NONBONDED H_O2 0.10000 2.13816 0.10000 2.13273 NONBONDED C_1* 0.10000 3.02906 0.10000 3.13273 NONBONDED H_1* 0.10000 2.13816 0.10000 2.13273 NONBONDED N_9 0.10000 2.76179 0.10000 2.83273 NONBONDED C_8 0.10000 3.02906 0.10000 3.13273 NONBONDED H_8 0.10000 2.13816 0.10000 2.13273 NONBONDED N_7 0.10000 2.76179 0.10000 2.83273 NONBONDED C_5 0.10000 3.02906 0.10000 3.13273 NONBONDED C_4 0.10000 3.02906 0.10000 3.13273 NONBONDED N_3 0.10000 2.76179 0.10000 2.83273 NONBONDED C_2 0.10000 3.02906 0.10000 3.13273 NONBONDED H_2 0.10000 2.13816 0.10000 2.13273 NONBONDED N_1 0.10000 2.76179 0.10000 2.83273 NONBONDED C_6 0.10000 3.02906 0.10000 3.13273 NONBONDED N_6 0.10000 2.76179 0.10000 2.83273 NONBONDED H_62 0.10000 2.13816 0.10000 2.13273 NONBONDED H_61 0.10000 2.13816 0.10000 2.13273 set echo=on message=on end