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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
IFC IFC 'N-[2-methyl-5-({[3-(4-methyl-1H-imid' non-polymer 52 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IFC
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
IFC O1D O O 0.000 0.000 0.000 0.000
IFC C1X C C 0.000 0.682 0.895 0.459
IFC C2F C CR5 0.000 2.084 0.634 0.837
IFC O1V O O2 0.000 2.962 1.517 1.349
IFC N1R N NRD5 0.000 4.036 1.002 1.560
IFC C1H C CR15 0.000 4.046 -0.255 1.225
IFC H1H H H 0.000 4.881 -0.940 1.307
IFC C1I C CR15 0.000 2.756 -0.553 0.734
IFC H1I H H 0.000 2.386 -1.500 0.361
IFC N1U N NH1 0.000 0.159 2.126 0.623
IFC HN1U H H 0.000 0.702 2.851 1.070
IFC C2E C CR6 0.000 -1.138 2.399 0.175
IFC C1N C CR16 0.000 -2.117 1.418 0.243
IFC H1N H H 0.000 -1.879 0.440 0.641
IFC C1Z C CR6 0.000 -1.445 3.654 -0.338
IFC C1B C CH3 0.000 -0.383 4.719 -0.411
IFC H1BB H H 0.000 0.565 4.264 -0.537
IFC H1BA H H 0.000 -0.579 5.358 -1.233
IFC H1B H H 0.000 -0.386 5.284 0.484
IFC C1J C CR16 0.000 -2.726 3.923 -0.784
IFC H1J H H 0.000 -2.963 4.900 -1.186
IFC C1K C CR16 0.000 -3.703 2.949 -0.718
IFC H1K H H 0.000 -4.704 3.164 -1.070
IFC C2A C CR6 0.000 -3.402 1.694 -0.202
IFC N1T N NH1 0.000 -4.392 0.708 -0.136
IFC HN1T H H 0.000 -4.134 -0.268 -0.151
IFC C1W C C 0.000 -5.690 1.061 -0.053
IFC O1C O O 0.000 -5.995 2.232 0.072
IFC C2B C CR6 0.000 -6.742 0.026 -0.113
IFC C1M C CR16 0.000 -8.088 0.389 -0.027
IFC H1M H H 0.000 -8.363 1.431 0.083
IFC C1O C CR16 0.000 -6.396 -1.318 -0.256
IFC H1O H H 0.000 -5.353 -1.603 -0.328
IFC C2D C CR6 0.000 -7.380 -2.284 -0.306
IFC C2H C CT 0.000 -7.004 -3.735 -0.455
IFC F1E F F 0.000 -7.966 -4.533 0.172
IFC F1G F F 0.000 -5.756 -3.956 0.139
IFC F1F F F 0.000 -6.937 -4.063 -1.814
IFC C1P C CR16 0.000 -8.713 -1.924 -0.222
IFC H1P H H 0.000 -9.481 -2.686 -0.262
IFC C2C C CR6 0.000 -9.069 -0.587 -0.084
IFC N2G N NR5 0.000 -10.422 -0.228 0.002
IFC C1Q C CR15 0.000 -10.919 1.042 0.143
IFC H1Q H H 0.000 -10.344 1.957 0.210
IFC C1L C CR15 0.000 -11.485 -1.071 -0.037
IFC H1L H H 0.000 -11.435 -2.148 -0.143
IFC N1S N NRD5 0.000 -12.579 -0.367 0.074
IFC C1Y C CR5 0.000 -12.261 0.932 0.183
IFC C1A C CH3 0.000 -13.237 2.071 0.331
IFC H1AB H H 0.000 -14.106 1.730 0.832
IFC H1AA H H 0.000 -12.789 2.850 0.892
IFC H1A H H 0.000 -13.503 2.435 -0.628
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
IFC O1D n/a C1X START
IFC C1X O1D N1U .
IFC C2F C1X O1V .
IFC O1V C2F N1R .
IFC N1R O1V C1H .
IFC C1H N1R C1I .
IFC H1H C1H . .
IFC C1I C1H H1I .
IFC H1I C1I . .
IFC N1U C1X C2E .
IFC HN1U N1U . .
IFC C2E N1U C1Z .
IFC C1N C2E H1N .
IFC H1N C1N . .
IFC C1Z C2E C1J .
IFC C1B C1Z H1B .
IFC H1BB C1B . .
IFC H1BA C1B . .
IFC H1B C1B . .
IFC C1J C1Z C1K .
IFC H1J C1J . .
IFC C1K C1J C2A .
IFC H1K C1K . .
IFC C2A C1K N1T .
IFC N1T C2A C1W .
IFC HN1T N1T . .
IFC C1W N1T C2B .
IFC O1C C1W . .
IFC C2B C1W C1O .
IFC C1M C2B H1M .
IFC H1M C1M . .
IFC C1O C2B C2D .
IFC H1O C1O . .
IFC C2D C1O C1P .
IFC C2H C2D F1F .
IFC F1E C2H . .
IFC F1G C2H . .
IFC F1F C2H . .
IFC C1P C2D C2C .
IFC H1P C1P . .
IFC C2C C1P N2G .
IFC N2G C2C C1L .
IFC C1Q N2G H1Q .
IFC H1Q C1Q . .
IFC C1L N2G N1S .
IFC H1L C1L . .
IFC N1S C1L C1Y .
IFC C1Y N1S C1A .
IFC C1A C1Y H1A .
IFC H1AB C1A . .
IFC H1AA C1A . .
IFC H1A C1A . END
IFC C1Y C1Q . ADD
IFC C2C C1M . ADD
IFC C2A C1N . ADD
IFC C2F C1I . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
IFC C1A C1Y single 1.506 0.020
IFC C1Y C1Q double 1.387 0.020
IFC C1Y N1S single 1.350 0.020
IFC C1Q N2G single 1.337 0.020
IFC N1S C1L double 1.350 0.020
IFC C1L N2G single 1.337 0.020
IFC N2G C2C single 1.337 0.020
IFC C2C C1M double 1.390 0.020
IFC C2C C1P single 1.390 0.020
IFC C1M C2B single 1.390 0.020
IFC C1P C2D double 1.390 0.020
IFC C2H C2D single 1.500 0.020
IFC C2D C1O single 1.390 0.020
IFC F1F C2H single 1.320 0.020
IFC F1G C2H single 1.320 0.020
IFC F1E C2H single 1.320 0.020
IFC C1O C2B double 1.390 0.020
IFC C2B C1W single 1.500 0.020
IFC O1C C1W double 1.220 0.020
IFC C1W N1T single 1.330 0.020
IFC N1T C2A single 1.350 0.020
IFC C2A C1N double 1.390 0.020
IFC C2A C1K single 1.390 0.020
IFC C1N C2E single 1.390 0.020
IFC C1K C1J double 1.390 0.020
IFC C1J C1Z single 1.390 0.020
IFC C1B C1Z single 1.506 0.020
IFC C1Z C2E double 1.487 0.020
IFC C2E N1U single 1.350 0.020
IFC N1U C1X single 1.330 0.020
IFC C1X O1D double 1.220 0.020
IFC C2F C1X single 1.490 0.020
IFC C2F C1I double 1.387 0.020
IFC O1V C2F single 1.370 0.020
IFC C1I C1H single 1.380 0.020
IFC C1H N1R double 1.350 0.020
IFC N1R O1V single 1.337 0.020
IFC H1A C1A single 1.059 0.020
IFC H1AA C1A single 1.059 0.020
IFC H1AB C1A single 1.059 0.020
IFC H1Q C1Q single 1.083 0.020
IFC H1L C1L single 1.083 0.020
IFC H1M C1M single 1.083 0.020
IFC H1P C1P single 1.083 0.020
IFC H1O C1O single 1.083 0.020
IFC HN1T N1T single 1.010 0.020
IFC H1N C1N single 1.083 0.020
IFC H1K C1K single 1.083 0.020
IFC H1J C1J single 1.083 0.020
IFC H1B C1B single 1.059 0.020
IFC H1BA C1B single 1.059 0.020
IFC H1BB C1B single 1.059 0.020
IFC HN1U N1U single 1.010 0.020
IFC H1I C1I single 1.083 0.020
IFC H1H C1H single 1.083 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
IFC O1D C1X C2F 120.500 3.000
IFC O1D C1X N1U 123.000 3.000
IFC C2F C1X N1U 120.000 3.000
IFC C1X C2F O1V 108.000 3.000
IFC C1X C2F C1I 126.000 3.000
IFC O1V C2F C1I 108.000 3.000
IFC C2F O1V N1R 120.000 3.000
IFC O1V N1R C1H 108.000 3.000
IFC N1R C1H H1H 126.000 3.000
IFC N1R C1H C1I 108.000 3.000
IFC H1H C1H C1I 126.000 3.000
IFC C1H C1I H1I 126.000 3.000
IFC C1H C1I C2F 108.000 3.000
IFC H1I C1I C2F 126.000 3.000
IFC C1X N1U HN1U 120.000 3.000
IFC C1X N1U C2E 120.000 3.000
IFC HN1U N1U C2E 120.000 3.000
IFC N1U C2E C1N 120.000 3.000
IFC N1U C2E C1Z 120.000 3.000
IFC C1N C2E C1Z 120.000 3.000
IFC C2E C1N H1N 120.000 3.000
IFC C2E C1N C2A 120.000 3.000
IFC H1N C1N C2A 120.000 3.000
IFC C2E C1Z C1B 120.000 3.000
IFC C2E C1Z C1J 120.000 3.000
IFC C1B C1Z C1J 120.000 3.000
IFC C1Z C1B H1BB 109.470 3.000
IFC C1Z C1B H1BA 109.470 3.000
IFC C1Z C1B H1B 109.470 3.000
IFC H1BB C1B H1BA 109.470 3.000
IFC H1BB C1B H1B 109.470 3.000
IFC H1BA C1B H1B 109.470 3.000
IFC C1Z C1J H1J 120.000 3.000
IFC C1Z C1J C1K 120.000 3.000
IFC H1J C1J C1K 120.000 3.000
IFC C1J C1K H1K 120.000 3.000
IFC C1J C1K C2A 120.000 3.000
IFC H1K C1K C2A 120.000 3.000
IFC C1K C2A N1T 120.000 3.000
IFC C1K C2A C1N 120.000 3.000
IFC N1T C2A C1N 120.000 3.000
IFC C2A N1T HN1T 120.000 3.000
IFC C2A N1T C1W 120.000 3.000
IFC HN1T N1T C1W 120.000 3.000
IFC N1T C1W O1C 123.000 3.000
IFC N1T C1W C2B 120.000 3.000
IFC O1C C1W C2B 120.500 3.000
IFC C1W C2B C1M 120.000 3.000
IFC C1W C2B C1O 120.000 3.000
IFC C1M C2B C1O 120.000 3.000
IFC C2B C1M H1M 120.000 3.000
IFC C2B C1M C2C 120.000 3.000
IFC H1M C1M C2C 120.000 3.000
IFC C2B C1O H1O 120.000 3.000
IFC C2B C1O C2D 120.000 3.000
IFC H1O C1O C2D 120.000 3.000
IFC C1O C2D C2H 120.000 3.000
IFC C1O C2D C1P 120.000 3.000
IFC C2H C2D C1P 120.000 3.000
IFC C2D C2H F1E 109.470 3.000
IFC C2D C2H F1G 109.470 3.000
IFC C2D C2H F1F 109.470 3.000
IFC F1E C2H F1G 109.470 3.000
IFC F1E C2H F1F 109.470 3.000
IFC F1G C2H F1F 109.470 3.000
IFC C2D C1P H1P 120.000 3.000
IFC C2D C1P C2C 120.000 3.000
IFC H1P C1P C2C 120.000 3.000
IFC C1P C2C N2G 132.000 3.000
IFC C1P C2C C1M 120.000 3.000
IFC N2G C2C C1M 132.000 3.000
IFC C2C N2G C1Q 108.000 3.000
IFC C2C N2G C1L 108.000 3.000
IFC C1Q N2G C1L 108.000 3.000
IFC N2G C1Q H1Q 126.000 3.000
IFC N2G C1Q C1Y 108.000 3.000
IFC H1Q C1Q C1Y 126.000 3.000
IFC N2G C1L H1L 126.000 3.000
IFC N2G C1L N1S 108.000 3.000
IFC H1L C1L N1S 126.000 3.000
IFC C1L N1S C1Y 108.000 3.000
IFC N1S C1Y C1A 126.000 3.000
IFC N1S C1Y C1Q 108.000 3.000
IFC C1A C1Y C1Q 108.000 3.000
IFC C1Y C1A H1AB 109.470 3.000
IFC C1Y C1A H1AA 109.470 3.000
IFC C1Y C1A H1A 109.470 3.000
IFC H1AB C1A H1AA 109.470 3.000
IFC H1AB C1A H1A 109.470 3.000
IFC H1AA C1A H1A 109.470 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
IFC var_1 O1D C1X C2F O1V 179.653 20.000 1
IFC CONST_1 C1X C2F C1I C1H 180.000 0.000 0
IFC CONST_2 C1X C2F O1V N1R 180.000 0.000 0
IFC CONST_3 C2F O1V N1R C1H 0.000 0.000 0
IFC CONST_4 O1V N1R C1H C1I 0.000 0.000 0
IFC CONST_5 N1R C1H C1I C2F 0.000 0.000 0
IFC CONST_6 O1D C1X N1U C2E 0.000 0.000 0
IFC var_2 C1X N1U C2E C1Z -145.173 20.000 1
IFC CONST_7 N1U C2E C1N C2A 180.000 0.000 0
IFC CONST_8 N1U C2E C1Z C1J 180.000 0.000 0
IFC var_3 C2E C1Z C1B H1B -90.258 20.000 1
IFC CONST_9 C2E C1Z C1J C1K 0.000 0.000 0
IFC CONST_10 C1Z C1J C1K C2A 0.000 0.000 0
IFC CONST_11 C1J C1K C2A N1T 180.000 0.000 0
IFC CONST_12 C1K C2A C1N C2E 0.000 0.000 0
IFC var_4 C1K C2A N1T C1W -26.295 20.000 1
IFC CONST_13 C2A N1T C1W C2B 180.000 0.000 0
IFC var_5 N1T C1W C2B C1O 0.043 20.000 1
IFC CONST_14 C1W C2B C1M C2C 180.000 0.000 0
IFC CONST_15 C1W C2B C1O C2D 180.000 0.000 0
IFC CONST_16 C2B C1O C2D C1P 0.000 0.000 0
IFC var_6 C1O C2D C2H F1F -89.937 20.000 1
IFC CONST_17 C1O C2D C1P C2C 0.000 0.000 0
IFC CONST_18 C2D C1P C2C N2G 180.000 0.000 0
IFC CONST_19 C1P C2C C1M C2B 0.000 0.000 0
IFC var_7 C1P C2C N2G C1L -0.183 20.000 1
IFC CONST_20 C2C N2G C1Q C1Y 180.000 0.000 0
IFC CONST_21 C2C N2G C1L N1S 180.000 0.000 0
IFC CONST_22 N2G C1L N1S C1Y 0.000 0.000 0
IFC CONST_23 C1L N1S C1Y C1A 180.000 0.000 0
IFC CONST_24 N1S C1Y C1Q N2G 0.000 0.000 0
IFC var_8 N1S C1Y C1A H1A -90.316 20.000 1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
IFC chir_01 C2H C2D F1F F1G negativ
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
IFC plan-1 C1Y 0.020
IFC plan-1 C1A 0.020
IFC plan-1 C1Q 0.020
IFC plan-1 N1S 0.020
IFC plan-1 C1L 0.020
IFC plan-1 N2G 0.020
IFC plan-1 H1Q 0.020
IFC plan-1 H1L 0.020
IFC plan-1 C2C 0.020
IFC plan-2 C2C 0.020
IFC plan-2 N2G 0.020
IFC plan-2 C1M 0.020
IFC plan-2 C1P 0.020
IFC plan-2 C2D 0.020
IFC plan-2 C1O 0.020
IFC plan-2 C2B 0.020
IFC plan-2 H1M 0.020
IFC plan-2 H1P 0.020
IFC plan-2 C2H 0.020
IFC plan-2 H1O 0.020
IFC plan-2 C1W 0.020
IFC plan-3 C1W 0.020
IFC plan-3 C2B 0.020
IFC plan-3 O1C 0.020
IFC plan-3 N1T 0.020
IFC plan-3 HN1T 0.020
IFC plan-4 N1T 0.020
IFC plan-4 C1W 0.020
IFC plan-4 C2A 0.020
IFC plan-4 HN1T 0.020
IFC plan-5 C2A 0.020
IFC plan-5 N1T 0.020
IFC plan-5 C1N 0.020
IFC plan-5 C1K 0.020
IFC plan-5 C1J 0.020
IFC plan-5 C1Z 0.020
IFC plan-5 C2E 0.020
IFC plan-5 H1N 0.020
IFC plan-5 H1K 0.020
IFC plan-5 H1J 0.020
IFC plan-5 C1B 0.020
IFC plan-5 N1U 0.020
IFC plan-5 HN1T 0.020
IFC plan-5 HN1U 0.020
IFC plan-6 N1U 0.020
IFC plan-6 C2E 0.020
IFC plan-6 C1X 0.020
IFC plan-6 HN1U 0.020
IFC plan-7 C1X 0.020
IFC plan-7 N1U 0.020
IFC plan-7 O1D 0.020
IFC plan-7 C2F 0.020
IFC plan-7 HN1U 0.020
IFC plan-8 C2F 0.020
IFC plan-8 C1X 0.020
IFC plan-8 C1I 0.020
IFC plan-8 O1V 0.020
IFC plan-8 C1H 0.020
IFC plan-8 N1R 0.020
IFC plan-8 H1I 0.020
IFC plan-8 H1H 0.020
# ------------------------------------------------------
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