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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
AS5 AS5 '2-(acetylamino)-4-O-[2-(acetylamino)' non-polymer 56 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AS5
#
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
AS5 O7A O O 0.000 0.000 0.000 0.000
AS5 C7A C C 0.000 -0.893 -0.308 0.762
AS5 C8A C CH3 0.000 -0.563 -0.894 2.111
AS5 H8A3 H H 0.000 0.367 -0.512 2.445
AS5 H8A2 H H 0.000 -1.320 -0.634 2.805
AS5 H8A1 H H 0.000 -0.503 -1.949 2.035
AS5 N2A N NH1 0.000 -2.179 -0.128 0.401
AS5 HD H H 0.000 -2.922 -0.385 1.035
AS5 C2A C CH1 0.000 -2.499 0.441 -0.910
AS5 H2A H H 0.000 -1.761 0.099 -1.649
AS5 C3A C CH1 0.000 -3.899 -0.012 -1.337
AS5 H3A H H 0.000 -4.120 0.372 -2.342
AS5 O3A O OH1 0.000 -3.956 -1.440 -1.348
AS5 HC H H 0.000 -3.307 -1.784 -1.977
AS5 C1A C CH2 0.000 -2.469 1.969 -0.826
AS5 H1A1 H H 0.000 -2.667 2.392 -1.813
AS5 H1A2 H H 0.000 -1.485 2.295 -0.482
AS5 O5A O O2 0.000 -3.469 2.414 0.094
AS5 C5A C CH1 0.000 -4.802 2.060 -0.279
AS5 H5A H H 0.000 -5.033 2.487 -1.264
AS5 C6A C CH2 0.000 -5.784 2.609 0.759
AS5 H6A1 H H 0.000 -5.505 2.248 1.750
AS5 H6A2 H H 0.000 -6.794 2.268 0.519
AS5 O6A O OH1 0.000 -5.746 4.037 0.742
AS5 H6A H H 0.000 -6.366 4.383 1.397
AS5 C4A C CH1 0.000 -4.926 0.535 -0.342
AS5 H4A H H 0.000 -4.736 0.110 0.654
AS5 O4A O O2 0.000 -6.242 0.179 -0.770
AS5 C1B C CH1 0.000 -7.118 -0.193 0.296
AS5 H1B H H 0.000 -7.054 0.552 1.101
AS5 C2B C CH1 0.000 -8.557 -0.258 -0.227
AS5 HA H H 0.000 -9.237 -0.504 0.601
AS5 N2B N NH1 0.000 -8.929 1.038 -0.798
AS5 H2B H H 0.000 -8.829 1.200 -1.789
AS5 C7B C C 0.000 -9.407 2.014 -0.001
AS5 C8B C CH3 0.000 -9.783 3.350 -0.588
AS5 H8B3 H H 0.000 -8.935 3.786 -1.051
AS5 H8B2 H H 0.000 -10.548 3.218 -1.309
AS5 H8B1 H H 0.000 -10.132 3.990 0.181
AS5 O7B O O 0.000 -9.528 1.820 1.190
AS5 O5B O O2 0.000 -6.738 -1.475 0.800
AS5 C5B C CH1 0.000 -6.762 -2.517 -0.176
AS5 H5B H H 0.000 -6.082 -2.261 -1.002
AS5 C6B C CH2 0.000 -6.312 -3.830 0.467
AS5 H6B1 H H 0.000 -6.417 -4.643 -0.254
AS5 H6B2 H H 0.000 -6.932 -4.038 1.342
AS5 O6B O OH1 0.000 -4.944 -3.720 0.867
AS5 H6B H H 0.000 -4.660 -4.549 1.273
AS5 C4B C CH1 0.000 -8.186 -2.675 -0.717
AS5 H4B H H 0.000 -8.198 -3.446 -1.500
AS5 O4B O OH1 0.000 -9.060 -3.060 0.346
AS5 HB H H 0.000 -8.765 -3.902 0.716
AS5 C3B C CH1 0.000 -8.651 -1.340 -1.306
AS5 H3B1 H H 0.000 -8.010 -1.068 -2.156
AS5 O3B O OH1 0.000 -10.005 -1.458 -1.747
AS5 H3B H H 0.000 -10.063 -2.142 -2.428
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
AS5 O7A n/a C7A START
AS5 C7A O7A N2A .
AS5 C8A C7A H8A1 .
AS5 H8A3 C8A . .
AS5 H8A2 C8A . .
AS5 H8A1 C8A . .
AS5 N2A C7A C2A .
AS5 HD N2A . .
AS5 C2A N2A C1A .
AS5 H2A C2A . .
AS5 C3A C2A O3A .
AS5 H3A C3A . .
AS5 O3A C3A HC .
AS5 HC O3A . .
AS5 C1A C2A O5A .
AS5 H1A1 C1A . .
AS5 H1A2 C1A . .
AS5 O5A C1A C5A .
AS5 C5A O5A C4A .
AS5 H5A C5A . .
AS5 C6A C5A O6A .
AS5 H6A1 C6A . .
AS5 H6A2 C6A . .
AS5 O6A C6A H6A .
AS5 H6A O6A . .
AS5 C4A C5A O4A .
AS5 H4A C4A . .
AS5 O4A C4A C1B .
AS5 C1B O4A O5B .
AS5 H1B C1B . .
AS5 C2B C1B N2B .
AS5 HA C2B . .
AS5 N2B C2B C7B .
AS5 H2B N2B . .
AS5 C7B N2B O7B .
AS5 C8B C7B H8B1 .
AS5 H8B3 C8B . .
AS5 H8B2 C8B . .
AS5 H8B1 C8B . .
AS5 O7B C7B . .
AS5 O5B C1B C5B .
AS5 C5B O5B C4B .
AS5 H5B C5B . .
AS5 C6B C5B O6B .
AS5 H6B1 C6B . .
AS5 H6B2 C6B . .
AS5 O6B C6B H6B .
AS5 H6B O6B . .
AS5 C4B C5B C3B .
AS5 H4B C4B . .
AS5 O4B C4B HB .
AS5 HB O4B . .
AS5 C3B C4B O3B .
AS5 H3B1 C3B . .
AS5 O3B C3B H3B .
AS5 H3B O3B . END
AS5 C2B C3B . ADD
AS5 C4A C3A . 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
AS5 O7B C7B double 1.220 0.020
AS5 C8B C7B single 1.500 0.020
AS5 C7B N2B single 1.330 0.020
AS5 N2B C2B single 1.450 0.020
AS5 C2B C3B single 1.524 0.020
AS5 C2B C1B single 1.524 0.020
AS5 O3B C3B single 1.432 0.020
AS5 C3B C4B single 1.524 0.020
AS5 C4B C5B single 1.524 0.020
AS5 O4B C4B single 1.432 0.020
AS5 C6B C5B single 1.524 0.020
AS5 C5B O5B single 1.426 0.020
AS5 O6B C6B single 1.432 0.020
AS5 O5B C1B single 1.426 0.020
AS5 C1B O4A single 1.426 0.020
AS5 O4A C4A single 1.426 0.020
AS5 C4A C3A single 1.524 0.020
AS5 C4A C5A single 1.524 0.020
AS5 O3A C3A single 1.432 0.020
AS5 C3A C2A single 1.524 0.020
AS5 C2A N2A single 1.450 0.020
AS5 C1A C2A single 1.524 0.020
AS5 N2A C7A single 1.330 0.020
AS5 C7A O7A double 1.220 0.020
AS5 C8A C7A single 1.500 0.020
AS5 C6A C5A single 1.524 0.020
AS5 C5A O5A single 1.426 0.020
AS5 O6A C6A single 1.432 0.020
AS5 O5A C1A single 1.426 0.020
AS5 H8B1 C8B single 1.059 0.020
AS5 H8B2 C8B single 1.059 0.020
AS5 H8B3 C8B single 1.059 0.020
AS5 H2B N2B single 1.010 0.020
AS5 HA C2B single 1.099 0.020
AS5 H1B C1B single 1.099 0.020
AS5 H3B O3B single 0.967 0.020
AS5 H4B C4B single 1.099 0.020
AS5 H5B C5B single 1.099 0.020
AS5 HB O4B single 0.967 0.020
AS5 H6B1 C6B single 1.092 0.020
AS5 H6B2 C6B single 1.092 0.020
AS5 H6B O6B single 0.967 0.020
AS5 H4A C4A single 1.099 0.020
AS5 H3A C3A single 1.099 0.020
AS5 H5A C5A single 1.099 0.020
AS5 HC O3A single 0.967 0.020
AS5 H2A C2A single 1.099 0.020
AS5 HD N2A single 1.010 0.020
AS5 H1A1 C1A single 1.092 0.020
AS5 H1A2 C1A single 1.092 0.020
AS5 H8A1 C8A single 1.059 0.020
AS5 H8A2 C8A single 1.059 0.020
AS5 H8A3 C8A single 1.059 0.020
AS5 H6A1 C6A single 1.092 0.020
AS5 H6A2 C6A single 1.092 0.020
AS5 H6A O6A single 0.967 0.020
AS5 H3B1 C3B single 1.099 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
AS5 O7A C7A C8A 123.000 3.000
AS5 O7A C7A N2A 123.000 3.000
AS5 C8A C7A N2A 116.500 3.000
AS5 C7A C8A H8A3 109.470 3.000
AS5 C7A C8A H8A2 109.470 3.000
AS5 C7A C8A H8A1 109.470 3.000
AS5 H8A3 C8A H8A2 109.470 3.000
AS5 H8A3 C8A H8A1 109.470 3.000
AS5 H8A2 C8A H8A1 109.470 3.000
AS5 C7A N2A HD 120.000 3.000
AS5 C7A N2A C2A 121.500 3.000
AS5 HD N2A C2A 118.500 3.000
AS5 N2A C2A H2A 108.550 3.000
AS5 N2A C2A C3A 110.000 3.000
AS5 N2A C2A C1A 110.000 3.000
AS5 H2A C2A C3A 108.340 3.000
AS5 H2A C2A C1A 108.340 3.000
AS5 C3A C2A C1A 111.000 3.000
AS5 C2A C3A H3A 108.340 3.000
AS5 C2A C3A O3A 109.470 3.000
AS5 C2A C3A C4A 111.000 3.000
AS5 H3A C3A O3A 109.470 3.000
AS5 H3A C3A C4A 108.340 3.000
AS5 O3A C3A C4A 109.470 3.000
AS5 C3A O3A HC 109.470 3.000
AS5 C2A C1A H1A1 109.470 3.000
AS5 C2A C1A H1A2 109.470 3.000
AS5 C2A C1A O5A 109.470 3.000
AS5 H1A1 C1A H1A2 107.900 3.000
AS5 H1A1 C1A O5A 109.470 3.000
AS5 H1A2 C1A O5A 109.470 3.000
AS5 C1A O5A C5A 111.800 3.000
AS5 O5A C5A H5A 109.470 3.000
AS5 O5A C5A C6A 109.470 3.000
AS5 O5A C5A C4A 109.470 3.000
AS5 H5A C5A C6A 108.340 3.000
AS5 H5A C5A C4A 108.340 3.000
AS5 C6A C5A C4A 111.000 3.000
AS5 C5A C6A H6A1 109.470 3.000
AS5 C5A C6A H6A2 109.470 3.000
AS5 C5A C6A O6A 109.470 3.000
AS5 H6A1 C6A H6A2 107.900 3.000
AS5 H6A1 C6A O6A 109.470 3.000
AS5 H6A2 C6A O6A 109.470 3.000
AS5 C6A O6A H6A 109.470 3.000
AS5 C5A C4A H4A 108.340 3.000
AS5 C5A C4A O4A 109.470 3.000
AS5 C5A C4A C3A 111.000 3.000
AS5 H4A C4A O4A 109.470 3.000
AS5 H4A C4A C3A 108.340 3.000
AS5 O4A C4A C3A 109.470 3.000
AS5 C4A O4A C1B 111.800 3.000
AS5 O4A C1B H1B 109.470 3.000
AS5 O4A C1B C2B 109.470 3.000
AS5 O4A C1B O5B 109.470 3.000
AS5 H1B C1B C2B 108.340 3.000
AS5 H1B C1B O5B 109.470 3.000
AS5 C2B C1B O5B 109.470 3.000
AS5 C1B C2B HA 108.340 3.000
AS5 C1B C2B N2B 110.000 3.000
AS5 C1B C2B C3B 111.000 3.000
AS5 HA C2B N2B 108.550 3.000
AS5 HA C2B C3B 108.340 3.000
AS5 N2B C2B C3B 110.000 3.000
AS5 C2B N2B H2B 118.500 3.000
AS5 C2B N2B C7B 121.500 3.000
AS5 H2B N2B C7B 120.000 3.000
AS5 N2B C7B C8B 116.500 3.000
AS5 N2B C7B O7B 123.000 3.000
AS5 C8B C7B O7B 123.000 3.000
AS5 C7B C8B H8B3 109.470 3.000
AS5 C7B C8B H8B2 109.470 3.000
AS5 C7B C8B H8B1 109.470 3.000
AS5 H8B3 C8B H8B2 109.470 3.000
AS5 H8B3 C8B H8B1 109.470 3.000
AS5 H8B2 C8B H8B1 109.470 3.000
AS5 C1B O5B C5B 111.800 3.000
AS5 O5B C5B H5B 109.470 3.000
AS5 O5B C5B C6B 109.470 3.000
AS5 O5B C5B C4B 109.470 3.000
AS5 H5B C5B C6B 108.340 3.000
AS5 H5B C5B C4B 108.340 3.000
AS5 C6B C5B C4B 111.000 3.000
AS5 C5B C6B H6B1 109.470 3.000
AS5 C5B C6B H6B2 109.470 3.000
AS5 C5B C6B O6B 109.470 3.000
AS5 H6B1 C6B H6B2 107.900 3.000
AS5 H6B1 C6B O6B 109.470 3.000
AS5 H6B2 C6B O6B 109.470 3.000
AS5 C6B O6B H6B 109.470 3.000
AS5 C5B C4B H4B 108.340 3.000
AS5 C5B C4B O4B 109.470 3.000
AS5 C5B C4B C3B 111.000 3.000
AS5 H4B C4B O4B 109.470 3.000
AS5 H4B C4B C3B 108.340 3.000
AS5 O4B C4B C3B 109.470 3.000
AS5 C4B O4B HB 109.470 3.000
AS5 C4B C3B H3B1 108.340 3.000
AS5 C4B C3B O3B 109.470 3.000
AS5 C4B C3B C2B 111.000 3.000
AS5 H3B1 C3B O3B 109.470 3.000
AS5 H3B1 C3B C2B 108.340 3.000
AS5 O3B C3B C2B 109.470 3.000
AS5 C3B O3B H3B 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
AS5 var_1 O7A C7A C8A H8A1 -89.965 20.000 1
AS5 CONST_1 O7A C7A N2A C2A 0.000 0.000 0
AS5 var_2 C7A N2A C2A C1A -85.309 20.000 3
AS5 var_3 N2A C2A C3A O3A -60.000 20.000 3
AS5 var_4 C2A C3A O3A HC -60.432 20.000 1
AS5 var_5 N2A C2A C1A O5A -60.000 20.000 3
AS5 var_6 C2A C1A O5A C5A -60.000 20.000 1
AS5 var_7 C1A O5A C5A C4A 60.000 20.000 1
AS5 var_8 O5A C5A C6A O6A 64.637 20.000 3
AS5 var_9 C5A C6A O6A H6A 179.987 20.000 1
AS5 var_10 O5A C5A C4A O4A 180.000 20.000 3
AS5 var_11 C5A C4A C3A C2A 60.000 20.000 3
AS5 var_12 C5A C4A O4A C1B -99.527 20.000 1
AS5 var_13 C4A O4A C1B O5B -72.200 20.000 1
AS5 var_14 O4A C1B C2B N2B -60.000 20.000 3
AS5 var_15 C1B C2B C3B C4B 60.000 20.000 3
AS5 var_16 C1B C2B N2B C7B -85.267 20.000 3
AS5 CONST_2 C2B N2B C7B O7B 0.000 0.000 0
AS5 var_17 N2B C7B C8B H8B1 -179.748 20.000 1
AS5 var_18 O4A C1B O5B C5B -60.000 20.000 1
AS5 var_19 C1B O5B C5B C4B -60.000 20.000 1
AS5 var_20 O5B C5B C6B O6B -65.095 20.000 3
AS5 var_21 C5B C6B O6B H6B 179.998 20.000 1
AS5 var_22 O5B C5B C4B C3B 60.000 20.000 3
AS5 var_23 C5B C4B O4B HB -60.302 20.000 1
AS5 var_24 C5B C4B C3B O3B 180.000 20.000 3
AS5 var_25 C4B C3B O3B H3B -60.404 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
AS5 chir_01 C2B N2B C3B C1B negativ
AS5 chir_02 C3B C2B O3B C4B positiv
AS5 chir_03 C4B C3B C5B O4B negativ
AS5 chir_04 C5B C4B C6B O5B positiv
AS5 chir_05 C1B C2B O5B O4A negativ
AS5 chir_06 C4A O4A C3A C5A negativ
AS5 chir_07 C3A C4A O3A C2A positiv
AS5 chir_08 C2A C3A N2A C1A positiv
AS5 chir_09 C5A C4A C6A O5A 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
AS5 plan-1 C7B 0.020
AS5 plan-1 O7B 0.020
AS5 plan-1 C8B 0.020
AS5 plan-1 N2B 0.020
AS5 plan-1 H2B 0.020
AS5 plan-2 N2B 0.020
AS5 plan-2 C7B 0.020
AS5 plan-2 C2B 0.020
AS5 plan-2 H2B 0.020
AS5 plan-3 N2A 0.020
AS5 plan-3 C2A 0.020
AS5 plan-3 C7A 0.020
AS5 plan-3 HD 0.020
AS5 plan-4 C7A 0.020
AS5 plan-4 N2A 0.020
AS5 plan-4 O7A 0.020
AS5 plan-4 C8A 0.020
AS5 plan-4 HD 0.020
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