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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
AP5 AP5 'BIS(ADENOSINE)-5'-PENTAPHOSPHATE ' non-polymer 81 57 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AP5
#
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
AP5 O2E O OP -0.500 0.000 0.000 0.000
AP5 PE P P 0.000 -0.625 -0.668 -1.167
AP5 O1E O OP -0.500 -0.907 0.337 -2.220
AP5 O5J O O2 0.000 0.378 -1.785 -1.746
AP5 C5J C CH2 0.000 1.574 -1.107 -2.132
AP5 H51B H H 0.000 2.007 -0.611 -1.261
AP5 H52B H H 0.000 1.339 -0.362 -2.895
AP5 C4J C CH1 0.000 2.575 -2.118 -2.695
AP5 H4J H H 0.000 2.806 -2.878 -1.935
AP5 C3J C CH1 0.000 3.868 -1.394 -3.121
AP5 H3J H H 0.000 3.767 -0.310 -2.975
AP5 O3J O OH1 0.000 4.991 -1.894 -2.394
AP5 HO3B H H 0.000 5.798 -1.470 -2.717
AP5 C2J C CH1 0.000 4.005 -1.729 -4.630
AP5 H2J H H 0.000 3.606 -0.914 -5.250
AP5 O2J O OH1 0.000 5.366 -2.006 -4.968
AP5 HO2B H H 0.000 5.890 -1.200 -4.878
AP5 C1J C CH1 0.000 3.132 -3.002 -4.762
AP5 H1J H H 0.000 3.694 -3.890 -4.442
AP5 N9B N NR5 0.000 2.653 -3.163 -6.135
AP5 C4B C CR56 0.000 3.249 -3.909 -7.121
AP5 N3B N NRD6 0.000 4.331 -4.678 -7.192
AP5 C2B C CR16 0.000 4.646 -5.290 -8.313
AP5 H2B H H 0.000 5.537 -5.905 -8.338
AP5 N1B N NRD6 0.000 3.919 -5.182 -9.410
AP5 C6B C CR6 0.000 2.816 -4.439 -9.433
AP5 N6B N NH2 0.000 2.059 -4.332 -10.587
AP5 H62B H H 0.000 1.217 -3.765 -10.600
AP5 H61B H H 0.000 2.336 -4.820 -11.433
AP5 C5B C CR56 0.000 2.437 -3.766 -8.259
AP5 N7B N NRD5 0.000 1.412 -2.948 -7.918
AP5 C8B C CR15 0.000 1.537 -2.593 -6.673
AP5 H8B H H 0.000 0.855 -1.941 -6.142
AP5 O4J O O2 0.000 2.028 -2.748 -3.865
AP5 O3D O O2 0.000 -2.002 -1.367 -0.710
AP5 PD P P 0.000 -2.953 -0.197 -0.144
AP5 O1D O OP -0.500 -3.198 0.801 -1.213
AP5 O2D O OP -0.500 -2.291 0.464 1.007
AP5 O3G O O2 0.000 -4.355 -0.828 0.333
AP5 PG P P 0.000 -5.250 0.390 0.884
AP5 O1G O OP -0.500 -5.460 1.380 -0.201
AP5 O2G O OP -0.500 -4.553 1.042 2.019
AP5 O3B O O2 0.000 -6.673 -0.172 1.380
AP5 PB P P 0.000 -7.513 1.093 1.916
AP5 O1B O OP -0.500 -6.781 1.734 3.035
AP5 O2B O OP -0.500 -7.688 2.071 0.815
AP5 O3A O O2 0.000 -8.957 0.601 2.431
AP5 PA P P 0.000 -9.737 1.910 2.949
AP5 O1A O OP -0.500 -8.971 2.539 4.052
AP5 O2A O OP -0.500 -9.878 2.875 1.832
AP5 O5F O O2 0.000 -11.197 1.489 3.482
AP5 C5F C CH2 0.000 -11.836 2.687 3.925
AP5 H51A H H 0.000 -11.914 3.388 3.091
AP5 H52A H H 0.000 -11.246 3.140 4.725
AP5 C4F C CH1 0.000 -13.236 2.355 4.447
AP5 H4F H H 0.000 -13.846 1.911 3.648
AP5 C3F C CH1 0.000 -13.920 3.624 5.004
AP5 H3F H H 0.000 -13.168 4.364 5.311
AP5 O3F O OH1 0.000 -14.805 4.183 4.032
AP5 HO3A H H 0.000 -15.224 4.975 4.396
AP5 C2F C CH1 0.000 -14.712 3.115 6.232
AP5 H2F H H 0.000 -14.353 3.603 7.149
AP5 O2F O OH1 0.000 -16.111 3.348 6.056
AP5 HO2A H H 0.000 -16.271 4.298 5.974
AP5 C1F C CH1 0.000 -14.409 1.602 6.271
AP5 H1F H H 0.000 -15.200 1.041 5.755
AP5 O4F O O2 0.000 -13.152 1.457 5.573
AP5 N9A N NR5 0.000 -14.280 1.143 7.655
AP5 C4A C CR56 0.000 -15.287 0.645 8.442
AP5 C5A C CR56 0.000 -14.697 0.344 9.682
AP5 N7A N NRD5 0.000 -13.383 0.660 9.586
AP5 C8A C CR15 0.000 -13.137 1.132 8.398
AP5 H8A H H 0.000 -12.167 1.467 8.052
AP5 N3A N NRD6 0.000 -16.585 0.420 8.275
AP5 C2A C CR16 0.000 -17.312 -0.082 9.251
AP5 H2A H H 0.000 -18.368 -0.253 9.080
AP5 N1A N NRD6 0.000 -16.801 -0.385 10.430
AP5 C6A C CR6 0.000 -15.512 -0.196 10.691
AP5 N6A N NH2 0.000 -14.986 -0.516 11.930
AP5 H62A H H 0.000 -14.000 -0.369 12.126
AP5 H61A H H 0.000 -15.579 -0.902 12.658
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
AP5 O2E n/a PE START
AP5 PE O2E O3D .
AP5 O1E PE . .
AP5 O5J PE C5J .
AP5 C5J O5J C4J .
AP5 H51B C5J . .
AP5 H52B C5J . .
AP5 C4J C5J C3J .
AP5 H4J C4J . .
AP5 C3J C4J C2J .
AP5 H3J C3J . .
AP5 O3J C3J HO3B .
AP5 HO3B O3J . .
AP5 C2J C3J C1J .
AP5 H2J C2J . .
AP5 O2J C2J HO2B .
AP5 HO2B O2J . .
AP5 C1J C2J O4J .
AP5 H1J C1J . .
AP5 N9B C1J C4B .
AP5 C4B N9B C5B .
AP5 N3B C4B C2B .
AP5 C2B N3B N1B .
AP5 H2B C2B . .
AP5 N1B C2B C6B .
AP5 C6B N1B N6B .
AP5 N6B C6B H61B .
AP5 H62B N6B . .
AP5 H61B N6B . .
AP5 C5B C4B N7B .
AP5 N7B C5B C8B .
AP5 C8B N7B H8B .
AP5 H8B C8B . .
AP5 O4J C1J . .
AP5 O3D PE PD .
AP5 PD O3D O3G .
AP5 O1D PD . .
AP5 O2D PD . .
AP5 O3G PD PG .
AP5 PG O3G O3B .
AP5 O1G PG . .
AP5 O2G PG . .
AP5 O3B PG PB .
AP5 PB O3B O3A .
AP5 O1B PB . .
AP5 O2B PB . .
AP5 O3A PB PA .
AP5 PA O3A O5F .
AP5 O1A PA . .
AP5 O2A PA . .
AP5 O5F PA C5F .
AP5 C5F O5F C4F .
AP5 H51A C5F . .
AP5 H52A C5F . .
AP5 C4F C5F C3F .
AP5 H4F C4F . .
AP5 C3F C4F C2F .
AP5 H3F C3F . .
AP5 O3F C3F HO3A .
AP5 HO3A O3F . .
AP5 C2F C3F C1F .
AP5 H2F C2F . .
AP5 O2F C2F HO2A .
AP5 HO2A O2F . .
AP5 C1F C2F N9A .
AP5 H1F C1F . .
AP5 O4F C1F . .
AP5 N9A C1F C4A .
AP5 C4A N9A N3A .
AP5 C5A C4A N7A .
AP5 N7A C5A C8A .
AP5 C8A N7A H8A .
AP5 H8A C8A . .
AP5 N3A C4A C2A .
AP5 C2A N3A N1A .
AP5 H2A C2A . .
AP5 N1A C2A C6A .
AP5 C6A N1A N6A .
AP5 N6A C6A H61A .
AP5 H62A N6A . .
AP5 H61A N6A . END
AP5 C4F O4F . ADD
AP5 N9A C8A . ADD
AP5 C5A C6A . ADD
AP5 C4J O4J . ADD
AP5 N9B C8B . ADD
AP5 C5B C6B . 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
AP5 O1A PA deloc 1.510 0.020
AP5 O2A PA deloc 1.510 0.020
AP5 PA O3A single 1.610 0.020
AP5 O5F PA single 1.610 0.020
AP5 O3A PB single 1.610 0.020
AP5 O1B PB deloc 1.510 0.020
AP5 O2B PB deloc 1.510 0.020
AP5 PB O3B single 1.610 0.020
AP5 O3B PG single 1.610 0.020
AP5 O1G PG deloc 1.510 0.020
AP5 O2G PG deloc 1.510 0.020
AP5 PG O3G single 1.610 0.020
AP5 O3G PD single 1.610 0.020
AP5 O1D PD deloc 1.510 0.020
AP5 O2D PD deloc 1.510 0.020
AP5 PD O3D single 1.610 0.020
AP5 O3D PE single 1.610 0.020
AP5 O1E PE deloc 1.510 0.020
AP5 PE O2E deloc 1.510 0.020
AP5 O5J PE single 1.610 0.020
AP5 C5F O5F single 1.426 0.020
AP5 C4F C5F single 1.524 0.020
AP5 H51A C5F single 1.092 0.020
AP5 H52A C5F single 1.092 0.020
AP5 C4F O4F single 1.426 0.020
AP5 C3F C4F single 1.524 0.020
AP5 H4F C4F single 1.099 0.020
AP5 O4F C1F single 1.426 0.020
AP5 O3F C3F single 1.432 0.020
AP5 C2F C3F single 1.524 0.020
AP5 H3F C3F single 1.099 0.020
AP5 HO3A O3F single 0.967 0.020
AP5 O2F C2F single 1.432 0.020
AP5 C1F C2F single 1.524 0.020
AP5 H2F C2F single 1.099 0.020
AP5 HO2A O2F single 0.967 0.020
AP5 N9A C1F single 1.485 0.020
AP5 H1F C1F single 1.099 0.020
AP5 N9A C8A single 1.337 0.020
AP5 C4A N9A single 1.337 0.020
AP5 C8A N7A double 1.350 0.020
AP5 H8A C8A single 1.083 0.020
AP5 N7A C5A single 1.350 0.020
AP5 C5A C6A single 1.490 0.020
AP5 C5A C4A double 1.490 0.020
AP5 N6A C6A single 1.355 0.020
AP5 C6A N1A double 1.350 0.020
AP5 H61A N6A single 1.010 0.020
AP5 H62A N6A single 1.010 0.020
AP5 N1A C2A single 1.337 0.020
AP5 C2A N3A double 1.337 0.020
AP5 H2A C2A single 1.083 0.020
AP5 N3A C4A single 1.355 0.020
AP5 C5J O5J single 1.426 0.020
AP5 C4J C5J single 1.524 0.020
AP5 H51B C5J single 1.092 0.020
AP5 H52B C5J single 1.092 0.020
AP5 C4J O4J single 1.426 0.020
AP5 C3J C4J single 1.524 0.020
AP5 H4J C4J single 1.099 0.020
AP5 O4J C1J single 1.426 0.020
AP5 O3J C3J single 1.432 0.020
AP5 C2J C3J single 1.524 0.020
AP5 H3J C3J single 1.099 0.020
AP5 HO3B O3J single 0.967 0.020
AP5 O2J C2J single 1.432 0.020
AP5 C1J C2J single 1.524 0.020
AP5 H2J C2J single 1.099 0.020
AP5 HO2B O2J single 0.967 0.020
AP5 N9B C1J single 1.485 0.020
AP5 H1J C1J single 1.099 0.020
AP5 N9B C8B single 1.337 0.020
AP5 C4B N9B single 1.337 0.020
AP5 C8B N7B double 1.350 0.020
AP5 H8B C8B single 1.083 0.020
AP5 N7B C5B single 1.350 0.020
AP5 C5B C6B single 1.490 0.020
AP5 C5B C4B double 1.490 0.020
AP5 N6B C6B single 1.355 0.020
AP5 C6B N1B double 1.350 0.020
AP5 H61B N6B single 1.010 0.020
AP5 H62B N6B single 1.010 0.020
AP5 N1B C2B single 1.337 0.020
AP5 C2B N3B double 1.337 0.020
AP5 H2B C2B single 1.083 0.020
AP5 N3B C4B single 1.355 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
AP5 O2E PE O1E 119.900 3.000
AP5 O2E PE O5J 108.200 3.000
AP5 O2E PE O3D 108.200 3.000
AP5 O1E PE O5J 108.200 3.000
AP5 O1E PE O3D 108.200 3.000
AP5 O5J PE O3D 102.600 3.000
AP5 PE O5J C5J 120.500 3.000
AP5 O5J C5J H51B 109.470 3.000
AP5 O5J C5J H52B 109.470 3.000
AP5 O5J C5J C4J 109.470 3.000
AP5 H51B C5J H52B 107.900 3.000
AP5 H51B C5J C4J 109.470 3.000
AP5 H52B C5J C4J 109.470 3.000
AP5 C5J C4J H4J 108.340 3.000
AP5 C5J C4J C3J 111.000 3.000
AP5 C5J C4J O4J 109.470 3.000
AP5 H4J C4J C3J 108.340 3.000
AP5 H4J C4J O4J 109.470 3.000
AP5 C3J C4J O4J 109.470 3.000
AP5 C4J C3J H3J 108.340 3.000
AP5 C4J C3J O3J 109.470 3.000
AP5 C4J C3J C2J 111.000 3.000
AP5 H3J C3J O3J 109.470 3.000
AP5 H3J C3J C2J 108.340 3.000
AP5 O3J C3J C2J 109.470 3.000
AP5 C3J O3J HO3B 109.470 3.000
AP5 C3J C2J H2J 108.340 3.000
AP5 C3J C2J O2J 109.470 3.000
AP5 C3J C2J C1J 111.000 3.000
AP5 H2J C2J O2J 109.470 3.000
AP5 H2J C2J C1J 108.340 3.000
AP5 O2J C2J C1J 109.470 3.000
AP5 C2J O2J HO2B 109.470 3.000
AP5 C2J C1J H1J 108.340 3.000
AP5 C2J C1J N9B 109.470 3.000
AP5 C2J C1J O4J 109.470 3.000
AP5 H1J C1J N9B 109.470 3.000
AP5 H1J C1J O4J 109.470 3.000
AP5 N9B C1J O4J 109.470 3.000
AP5 C1J N9B C4B 126.000 3.000
AP5 C1J N9B C8B 126.000 3.000
AP5 C4B N9B C8B 108.000 3.000
AP5 N9B C4B N3B 132.000 3.000
AP5 N9B C4B C5B 108.000 3.000
AP5 N3B C4B C5B 120.000 3.000
AP5 C4B N3B C2B 120.000 3.000
AP5 N3B C2B H2B 120.000 3.000
AP5 N3B C2B N1B 120.000 3.000
AP5 H2B C2B N1B 120.000 3.000
AP5 C2B N1B C6B 120.000 3.000
AP5 N1B C6B N6B 120.000 3.000
AP5 N1B C6B C5B 120.000 3.000
AP5 N6B C6B C5B 120.000 3.000
AP5 C6B N6B H62B 120.000 3.000
AP5 C6B N6B H61B 120.000 3.000
AP5 H62B N6B H61B 120.000 3.000
AP5 C4B C5B N7B 108.000 3.000
AP5 C4B C5B C6B 120.000 3.000
AP5 N7B C5B C6B 132.000 3.000
AP5 C5B N7B C8B 108.000 3.000
AP5 N7B C8B H8B 126.000 3.000
AP5 N7B C8B N9B 108.000 3.000
AP5 H8B C8B N9B 126.000 3.000
AP5 C1J O4J C4J 111.800 3.000
AP5 PE O3D PD 120.500 3.000
AP5 O3D PD O1D 108.200 3.000
AP5 O3D PD O2D 108.200 3.000
AP5 O3D PD O3G 102.600 3.000
AP5 O1D PD O2D 119.900 3.000
AP5 O1D PD O3G 108.200 3.000
AP5 O2D PD O3G 108.200 3.000
AP5 PD O3G PG 120.500 3.000
AP5 O3G PG O1G 108.200 3.000
AP5 O3G PG O2G 108.200 3.000
AP5 O3G PG O3B 102.600 3.000
AP5 O1G PG O2G 119.900 3.000
AP5 O1G PG O3B 108.200 3.000
AP5 O2G PG O3B 108.200 3.000
AP5 PG O3B PB 120.500 3.000
AP5 O3B PB O1B 108.200 3.000
AP5 O3B PB O2B 108.200 3.000
AP5 O3B PB O3A 102.600 3.000
AP5 O1B PB O2B 119.900 3.000
AP5 O1B PB O3A 108.200 3.000
AP5 O2B PB O3A 108.200 3.000
AP5 PB O3A PA 120.500 3.000
AP5 O3A PA O1A 108.200 3.000
AP5 O3A PA O2A 108.200 3.000
AP5 O3A PA O5F 102.600 3.000
AP5 O1A PA O2A 119.900 3.000
AP5 O1A PA O5F 108.200 3.000
AP5 O2A PA O5F 108.200 3.000
AP5 PA O5F C5F 120.500 3.000
AP5 O5F C5F H51A 109.470 3.000
AP5 O5F C5F H52A 109.470 3.000
AP5 O5F C5F C4F 109.470 3.000
AP5 H51A C5F H52A 107.900 3.000
AP5 H51A C5F C4F 109.470 3.000
AP5 H52A C5F C4F 109.470 3.000
AP5 C5F C4F H4F 108.340 3.000
AP5 C5F C4F C3F 111.000 3.000
AP5 C5F C4F O4F 109.470 3.000
AP5 H4F C4F C3F 108.340 3.000
AP5 H4F C4F O4F 109.470 3.000
AP5 C3F C4F O4F 109.470 3.000
AP5 C4F C3F H3F 108.340 3.000
AP5 C4F C3F O3F 109.470 3.000
AP5 C4F C3F C2F 111.000 3.000
AP5 H3F C3F O3F 109.470 3.000
AP5 H3F C3F C2F 108.340 3.000
AP5 O3F C3F C2F 109.470 3.000
AP5 C3F O3F HO3A 109.470 3.000
AP5 C3F C2F H2F 108.340 3.000
AP5 C3F C2F O2F 109.470 3.000
AP5 C3F C2F C1F 111.000 3.000
AP5 H2F C2F O2F 109.470 3.000
AP5 H2F C2F C1F 108.340 3.000
AP5 O2F C2F C1F 109.470 3.000
AP5 C2F O2F HO2A 109.470 3.000
AP5 C2F C1F H1F 108.340 3.000
AP5 C2F C1F O4F 109.470 3.000
AP5 C2F C1F N9A 109.470 3.000
AP5 H1F C1F O4F 109.470 3.000
AP5 H1F C1F N9A 109.470 3.000
AP5 O4F C1F N9A 109.470 3.000
AP5 C1F O4F C4F 111.800 3.000
AP5 C1F N9A C4A 126.000 3.000
AP5 C1F N9A C8A 126.000 3.000
AP5 C4A N9A C8A 108.000 3.000
AP5 N9A C4A C5A 108.000 3.000
AP5 N9A C4A N3A 132.000 3.000
AP5 C5A C4A N3A 120.000 3.000
AP5 C4A C5A N7A 108.000 3.000
AP5 C4A C5A C6A 120.000 3.000
AP5 N7A C5A C6A 132.000 3.000
AP5 C5A N7A C8A 108.000 3.000
AP5 N7A C8A H8A 126.000 3.000
AP5 N7A C8A N9A 108.000 3.000
AP5 H8A C8A N9A 126.000 3.000
AP5 C4A N3A C2A 120.000 3.000
AP5 N3A C2A H2A 120.000 3.000
AP5 N3A C2A N1A 120.000 3.000
AP5 H2A C2A N1A 120.000 3.000
AP5 C2A N1A C6A 120.000 3.000
AP5 N1A C6A N6A 120.000 3.000
AP5 N1A C6A C5A 120.000 3.000
AP5 N6A C6A C5A 120.000 3.000
AP5 C6A N6A H62A 120.000 3.000
AP5 C6A N6A H61A 120.000 3.000
AP5 H62A N6A H61A 120.000 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
AP5 var_1 O2E PE O5J C5J -60.015 20.000 1
AP5 var_2 PE O5J C5J C4J -179.954 20.000 1
AP5 var_3 O5J C5J C4J C3J 179.722 20.000 3
AP5 var_4 C5J C4J O4J C1J 150.000 20.000 1
AP5 var_5 C5J C4J C3J C2J -120.000 20.000 3
AP5 var_6 C4J C3J O3J HO3B 176.199 20.000 1
AP5 var_7 C4J C3J C2J C1J -30.000 20.000 3
AP5 var_8 C3J C2J O2J HO2B -67.302 20.000 1
AP5 var_9 C3J C2J C1J O4J 30.000 20.000 3
AP5 var_10 C2J C1J N9B C4B 94.078 20.000 1
AP5 CONST_1 C1J N9B C8B N7B 180.000 0.000 0
AP5 CONST_2 C1J N9B C4B C5B 180.000 0.000 0
AP5 CONST_3 N9B C4B N3B C2B 180.000 0.000 0
AP5 CONST_4 C4B N3B C2B N1B 0.000 0.000 0
AP5 CONST_5 N3B C2B N1B C6B 0.000 0.000 0
AP5 CONST_6 C2B N1B C6B N6B 180.000 0.000 0
AP5 CONST_7 N1B C6B N6B H61B -0.056 0.000 0
AP5 CONST_8 N9B C4B C5B N7B 0.000 0.000 0
AP5 CONST_9 C4B C5B C6B N1B 0.000 0.000 0
AP5 CONST_10 C4B C5B N7B C8B 0.000 0.000 0
AP5 CONST_11 C5B N7B C8B N9B 0.000 0.000 0
AP5 var_11 C2J C1J O4J C4J -30.000 20.000 1
AP5 var_12 O2E PE O3D PD 59.986 20.000 1
AP5 var_13 PE O3D PD O3G 179.984 20.000 1
AP5 var_14 O3D PD O3G PG -179.987 20.000 1
AP5 var_15 PD O3G PG O3B -179.970 20.000 1
AP5 var_16 O3G PG O3B PB 179.972 20.000 1
AP5 var_17 PG O3B PB O3A 179.979 20.000 1
AP5 var_18 O3B PB O3A PA -179.989 20.000 1
AP5 var_19 PB O3A PA O5F -179.980 20.000 1
AP5 var_20 O3A PA O5F C5F -179.972 20.000 1
AP5 var_21 PA O5F C5F C4F 179.983 20.000 1
AP5 var_22 O5F C5F C4F C3F 176.878 20.000 3
AP5 var_23 C5F C4F O4F C1F 150.000 20.000 1
AP5 var_24 C5F C4F C3F C2F -150.000 20.000 3
AP5 var_25 C4F C3F O3F HO3A -179.989 20.000 1
AP5 var_26 C4F C3F C2F C1F 0.000 20.000 3
AP5 var_27 C3F C2F O2F HO2A -61.465 20.000 1
AP5 var_28 C3F C2F C1F N9A 150.000 20.000 3
AP5 var_29 C2F C1F O4F C4F -30.000 20.000 1
AP5 var_30 C2F C1F N9A C4A 91.540 20.000 1
AP5 CONST_12 C1F N9A C8A N7A 180.000 0.000 0
AP5 CONST_13 C1F N9A C4A N3A 0.000 0.000 0
AP5 CONST_14 N9A C4A C5A N7A 0.000 0.000 0
AP5 CONST_15 C4A C5A C6A N1A 0.000 0.000 0
AP5 CONST_16 C4A C5A N7A C8A 0.000 0.000 0
AP5 CONST_17 C5A N7A C8A N9A 0.000 0.000 0
AP5 CONST_18 N9A C4A N3A C2A 180.000 0.000 0
AP5 CONST_19 C4A N3A C2A N1A 0.000 0.000 0
AP5 CONST_20 N3A C2A N1A C6A 0.000 0.000 0
AP5 CONST_21 C2A N1A C6A N6A 180.000 0.000 0
AP5 CONST_22 N1A C6A N6A H61A 0.060 0.000 0
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
AP5 chir_01 C4F C5F O4F C3F negativ
AP5 chir_02 C3F C4F O3F C2F negativ
AP5 chir_03 C2F C3F O2F C1F negativ
AP5 chir_04 C1F O4F C2F N9A positiv
AP5 chir_05 C4J C5J O4J C3J negativ
AP5 chir_06 C3J C4J O3J C2J negativ
AP5 chir_07 C2J C3J O2J C1J negativ
AP5 chir_08 C1J O4J C2J N9B positiv
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
AP5 plan-1 N9A 0.020
AP5 plan-1 C1F 0.020
AP5 plan-1 C8A 0.020
AP5 plan-1 C4A 0.020
AP5 plan-1 N7A 0.020
AP5 plan-1 H8A 0.020
AP5 plan-1 C5A 0.020
AP5 plan-1 C6A 0.020
AP5 plan-1 N1A 0.020
AP5 plan-1 C2A 0.020
AP5 plan-1 N3A 0.020
AP5 plan-1 N6A 0.020
AP5 plan-1 H2A 0.020
AP5 plan-1 H62A 0.020
AP5 plan-1 H61A 0.020
AP5 plan-2 N6A 0.020
AP5 plan-2 C6A 0.020
AP5 plan-2 H61A 0.020
AP5 plan-2 H62A 0.020
AP5 plan-3 N9B 0.020
AP5 plan-3 C1J 0.020
AP5 plan-3 C8B 0.020
AP5 plan-3 C4B 0.020
AP5 plan-3 N7B 0.020
AP5 plan-3 H8B 0.020
AP5 plan-3 C5B 0.020
AP5 plan-3 C6B 0.020
AP5 plan-3 N1B 0.020
AP5 plan-3 C2B 0.020
AP5 plan-3 N3B 0.020
AP5 plan-3 N6B 0.020
AP5 plan-3 H2B 0.020
AP5 plan-3 H62B 0.020
AP5 plan-3 H61B 0.020
AP5 plan-4 N6B 0.020
AP5 plan-4 C6B 0.020
AP5 plan-4 H61B 0.020
AP5 plan-4 H62B 0.020
# ------------------------------------------------------
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