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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
AMF AMF '"(3Z,5S,6R,7S,8R,8aS)-3-(octylimino)' non-polymer 50 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AMF
#
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
AMF O1 O OH1 0.000 0.000 0.000 0.000
AMF H154 H H 0.000 0.895 -0.319 -0.177
AMF C1 C CH1 0.000 -0.536 0.593 -1.184
AMF H155 H H 0.000 0.086 1.447 -1.488
AMF C2 C CH1 0.000 -0.581 -0.444 -2.310
AMF H2 H H 0.000 -1.110 -1.341 -1.960
AMF O2 O OH1 0.000 0.752 -0.794 -2.687
AMF HC H H 0.000 1.216 -1.163 -1.924
AMF C3 C CH1 0.000 -1.315 0.139 -3.519
AMF H3 H H 0.000 -0.815 1.064 -3.838
AMF O3 O OH1 0.000 -1.293 -0.807 -4.589
AMF HB H H 0.000 -0.376 -1.004 -4.826
AMF C4 C CH1 0.000 -2.768 0.450 -3.145
AMF HA H H 0.000 -3.262 -0.468 -2.795
AMF O4 O OH1 0.000 -3.458 0.958 -4.290
AMF H4 H H 0.000 -3.445 0.295 -4.994
AMF N1 N N 0.000 -1.933 1.047 -0.934
AMF C5 C CH1 0.000 -2.784 1.499 -2.030
AMF H5 H H 0.000 -2.365 2.433 -2.430
AMF C7 C C 0.000 -2.470 1.047 0.310
AMF S1 S S2 0.000 -4.172 1.503 0.226
AMF C6 C CH2 0.000 -4.214 1.771 -1.572
AMF H62C H H 0.000 -4.489 2.797 -1.825
AMF H61C H H 0.000 -4.896 1.080 -2.071
AMF N2 N N 0.000 -1.829 0.748 1.406
AMF C8 C CH2 0.000 -2.527 0.775 2.693
AMF H81C H H 0.000 -3.542 1.153 2.548
AMF H82C H H 0.000 -1.992 1.431 3.383
AMF C9 C CH2 0.000 -2.586 -0.639 3.273
AMF H91C H H 0.000 -1.571 -1.015 3.416
AMF H92C H H 0.000 -3.121 -1.293 2.581
AMF C10 C CH2 0.000 -3.315 -0.611 4.617
AMF H101 H H 0.000 -4.329 -0.234 4.472
AMF H102 H H 0.000 -2.779 0.044 5.307
AMF C11 C CH2 0.000 -3.373 -2.026 5.196
AMF H111 H H 0.000 -2.358 -2.402 5.339
AMF H112 H H 0.000 -3.908 -2.680 4.504
AMF C12 C CH2 0.000 -4.102 -1.998 6.540
AMF H121 H H 0.000 -5.117 -1.621 6.395
AMF H122 H H 0.000 -3.567 -1.343 7.230
AMF C13 C CH2 0.000 -4.161 -3.413 7.119
AMF H131 H H 0.000 -3.145 -3.789 7.262
AMF H132 H H 0.000 -4.696 -4.066 6.427
AMF C14 C CH2 0.000 -4.890 -3.385 8.463
AMF H141 H H 0.000 -5.904 -3.007 8.318
AMF H142 H H 0.000 -4.354 -2.729 9.153
AMF C15 C CH3 0.000 -4.948 -4.799 9.043
AMF H153 H H 0.000 -3.964 -5.168 9.185
AMF H152 H H 0.000 -5.454 -4.783 9.974
AMF H151 H H 0.000 -5.467 -5.438 8.374
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
AMF O1 n/a C1 START
AMF H154 O1 . .
AMF C1 O1 N1 .
AMF H155 C1 . .
AMF C2 C1 C3 .
AMF H2 C2 . .
AMF O2 C2 HC .
AMF HC O2 . .
AMF C3 C2 C4 .
AMF H3 C3 . .
AMF O3 C3 HB .
AMF HB O3 . .
AMF C4 C3 O4 .
AMF HA C4 . .
AMF O4 C4 H4 .
AMF H4 O4 . .
AMF N1 C1 C7 .
AMF C5 N1 H5 .
AMF H5 C5 . .
AMF C7 N1 N2 .
AMF S1 C7 C6 .
AMF C6 S1 H61C .
AMF H62C C6 . .
AMF H61C C6 . .
AMF N2 C7 C8 .
AMF C8 N2 C9 .
AMF H81C C8 . .
AMF H82C C8 . .
AMF C9 C8 C10 .
AMF H91C C9 . .
AMF H92C C9 . .
AMF C10 C9 C11 .
AMF H101 C10 . .
AMF H102 C10 . .
AMF C11 C10 C12 .
AMF H111 C11 . .
AMF H112 C11 . .
AMF C12 C11 C13 .
AMF H121 C12 . .
AMF H122 C12 . .
AMF C13 C12 C14 .
AMF H131 C13 . .
AMF H132 C13 . .
AMF C14 C13 C15 .
AMF H141 C14 . .
AMF H142 C14 . .
AMF C15 C14 H151 .
AMF H153 C15 . .
AMF H152 C15 . .
AMF H151 C15 . END
AMF C4 C5 . ADD
AMF C5 C6 . 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
AMF C11 C10 single 1.524 0.020
AMF C12 C11 single 1.524 0.020
AMF C13 C12 single 1.524 0.020
AMF C14 C13 single 1.524 0.020
AMF C15 C14 single 1.513 0.020
AMF H4 O4 single 0.967 0.020
AMF HA C4 single 1.099 0.020
AMF H5 C5 single 1.099 0.020
AMF H3 C3 single 1.099 0.020
AMF H61C C6 single 1.092 0.020
AMF H62C C6 single 1.092 0.020
AMF HB O3 single 0.967 0.020
AMF H2 C2 single 1.099 0.020
AMF HC O2 single 0.967 0.020
AMF H81C C8 single 1.092 0.020
AMF H82C C8 single 1.092 0.020
AMF H91C C9 single 1.092 0.020
AMF H92C C9 single 1.092 0.020
AMF H101 C10 single 1.092 0.020
AMF H102 C10 single 1.092 0.020
AMF H111 C11 single 1.092 0.020
AMF H112 C11 single 1.092 0.020
AMF H121 C12 single 1.092 0.020
AMF H122 C12 single 1.092 0.020
AMF H131 C13 single 1.092 0.020
AMF H132 C13 single 1.092 0.020
AMF H141 C14 single 1.092 0.020
AMF H142 C14 single 1.092 0.020
AMF H151 C15 single 1.059 0.020
AMF H152 C15 single 1.059 0.020
AMF H153 C15 single 1.059 0.020
AMF H154 O1 single 0.967 0.020
AMF H155 C1 single 1.099 0.020
AMF O4 C4 single 1.432 0.020
AMF C4 C5 single 1.524 0.020
AMF C5 C6 single 1.524 0.020
AMF C6 S1 single 1.762 0.020
AMF C4 C3 single 1.524 0.020
AMF O3 C3 single 1.432 0.020
AMF C3 C2 single 1.524 0.020
AMF O2 C2 single 1.432 0.020
AMF C2 C1 single 1.524 0.020
AMF C1 O1 single 1.432 0.020
AMF C5 N1 single 1.455 0.020
AMF N1 C1 single 1.455 0.020
AMF S1 C7 single 1.665 0.020
AMF C7 N1 single 1.330 0.020
AMF N2 C7 double 1.260 0.020
AMF C8 N2 single 1.455 0.020
AMF C9 C8 single 1.524 0.020
AMF C10 C9 single 1.524 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
AMF H154 O1 C1 109.470 3.000
AMF O1 C1 H155 109.470 3.000
AMF O1 C1 C2 109.470 3.000
AMF O1 C1 N1 109.500 3.000
AMF H155 C1 C2 108.340 3.000
AMF H155 C1 N1 109.470 3.000
AMF C2 C1 N1 105.000 3.000
AMF C1 C2 H2 108.340 3.000
AMF C1 C2 O2 109.470 3.000
AMF C1 C2 C3 111.000 3.000
AMF H2 C2 O2 109.470 3.000
AMF H2 C2 C3 108.340 3.000
AMF O2 C2 C3 109.470 3.000
AMF C2 O2 HC 109.470 3.000
AMF C2 C3 H3 108.340 3.000
AMF C2 C3 O3 109.470 3.000
AMF C2 C3 C4 111.000 3.000
AMF H3 C3 O3 109.470 3.000
AMF H3 C3 C4 108.340 3.000
AMF O3 C3 C4 109.470 3.000
AMF C3 O3 HB 109.470 3.000
AMF C3 C4 HA 108.340 3.000
AMF C3 C4 O4 109.470 3.000
AMF C3 C4 C5 111.000 3.000
AMF HA C4 O4 109.470 3.000
AMF HA C4 C5 108.340 3.000
AMF O4 C4 C5 109.470 3.000
AMF C4 O4 H4 109.470 3.000
AMF C1 N1 C5 120.000 3.000
AMF C1 N1 C7 121.000 3.000
AMF C5 N1 C7 121.000 3.000
AMF N1 C5 H5 109.470 3.000
AMF N1 C5 C4 105.000 3.000
AMF N1 C5 C6 105.000 3.000
AMF C4 C5 C6 111.000 3.000
AMF H5 C5 C4 108.340 3.000
AMF H5 C5 C6 108.340 3.000
AMF N1 C7 S1 120.000 3.000
AMF N1 C7 N2 120.000 3.000
AMF S1 C7 N2 120.000 3.000
AMF C7 S1 C6 96.172 3.000
AMF S1 C6 H62C 109.500 3.000
AMF S1 C6 H61C 109.500 3.000
AMF S1 C6 C5 109.500 3.000
AMF H62C C6 H61C 107.900 3.000
AMF H62C C6 C5 109.470 3.000
AMF H61C C6 C5 109.470 3.000
AMF C7 N2 C8 127.000 3.000
AMF N2 C8 H81C 109.470 3.000
AMF N2 C8 H82C 109.470 3.000
AMF N2 C8 C9 105.000 3.000
AMF H81C C8 H82C 107.900 3.000
AMF H81C C8 C9 109.470 3.000
AMF H82C C8 C9 109.470 3.000
AMF C8 C9 H91C 109.470 3.000
AMF C8 C9 H92C 109.470 3.000
AMF C8 C9 C10 111.000 3.000
AMF H91C C9 H92C 107.900 3.000
AMF H91C C9 C10 109.470 3.000
AMF H92C C9 C10 109.470 3.000
AMF C9 C10 H101 109.470 3.000
AMF C9 C10 H102 109.470 3.000
AMF C9 C10 C11 111.000 3.000
AMF H101 C10 H102 107.900 3.000
AMF H101 C10 C11 109.470 3.000
AMF H102 C10 C11 109.470 3.000
AMF C10 C11 H111 109.470 3.000
AMF C10 C11 H112 109.470 3.000
AMF C10 C11 C12 111.000 3.000
AMF H111 C11 H112 107.900 3.000
AMF H111 C11 C12 109.470 3.000
AMF H112 C11 C12 109.470 3.000
AMF C11 C12 H121 109.470 3.000
AMF C11 C12 H122 109.470 3.000
AMF C11 C12 C13 111.000 3.000
AMF H121 C12 H122 107.900 3.000
AMF H121 C12 C13 109.470 3.000
AMF H122 C12 C13 109.470 3.000
AMF C12 C13 H131 109.470 3.000
AMF C12 C13 H132 109.470 3.000
AMF C12 C13 C14 111.000 3.000
AMF H131 C13 H132 107.900 3.000
AMF H131 C13 C14 109.470 3.000
AMF H132 C13 C14 109.470 3.000
AMF C13 C14 H141 109.470 3.000
AMF C13 C14 H142 109.470 3.000
AMF C13 C14 C15 111.000 3.000
AMF H141 C14 H142 107.900 3.000
AMF H141 C14 C15 109.470 3.000
AMF H142 C14 C15 109.470 3.000
AMF C14 C15 H153 109.470 3.000
AMF C14 C15 H152 109.470 3.000
AMF C14 C15 H151 109.470 3.000
AMF H153 C15 H152 109.470 3.000
AMF H153 C15 H151 109.470 3.000
AMF H152 C15 H151 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
AMF var_1 H154 O1 C1 N1 178.099 20.000 1
AMF var_2 O1 C1 C2 C3 180.000 20.000 3
AMF var_3 C1 C2 O2 HC 59.841 20.000 1
AMF var_4 C1 C2 C3 C4 -60.000 20.000 3
AMF var_5 C2 C3 O3 HB -59.645 20.000 1
AMF var_6 C2 C3 C4 O4 180.000 20.000 3
AMF var_7 C3 C4 C5 N1 -60.000 20.000 3
AMF var_8 C3 C4 O4 H4 60.282 20.000 1
AMF var_9 O1 C1 N1 C7 0.000 20.000 3
AMF var_10 C1 N1 C5 C4 60.000 20.000 3
AMF var_11 N1 C5 C6 S1 0.000 20.000 3
AMF CONST_1 C1 N1 C7 N2 0.000 0.000 0
AMF var_12 N1 C7 S1 C6 0.000 20.000 1
AMF var_13 C7 S1 C6 C5 0.000 20.000 1
AMF CONST_2 N1 C7 N2 C8 180.000 0.000 0
AMF var_14 C7 N2 C8 C9 115.011 20.000 1
AMF var_15 N2 C8 C9 C10 -179.998 20.000 3
AMF var_16 C8 C9 C10 C11 179.993 20.000 3
AMF var_17 C9 C10 C11 C12 180.000 20.000 3
AMF var_18 C10 C11 C12 C13 180.000 20.000 3
AMF var_19 C11 C12 C13 C14 180.000 20.000 3
AMF var_20 C12 C13 C14 C15 -179.993 20.000 3
AMF var_21 C13 C14 C15 H151 -59.952 20.000 3
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
AMF chir_01 C4 O4 C5 C3 positiv
AMF chir_02 C5 C4 C6 N1 negativ
AMF chir_03 C3 C4 O3 C2 positiv
AMF chir_04 C2 C3 O2 C1 negativ
AMF chir_05 C1 C2 O1 N1 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
AMF plan-1 N1 0.020
AMF plan-1 C5 0.020
AMF plan-1 C1 0.020
AMF plan-1 C7 0.020
AMF plan-2 C7 0.020
AMF plan-2 S1 0.020
AMF plan-2 N1 0.020
AMF plan-2 N2 0.020
AMF plan-2 C8 0.020
# ------------------------------------------------------
|
