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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
APG APG 'ATROLACTIC ACID (2-PHENYL-LACTIC ACI' non-polymer 21 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_APG
#
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
APG O15 O OC -0.500 0.000 0.000 0.000
APG C13 C C 0.000 -0.979 0.146 -0.765
APG O14 O OC -0.500 -0.979 -0.401 -1.890
APG C12 C CT 0.000 -2.156 0.979 -0.330
APG O17 O OH1 0.000 -3.138 0.993 -1.368
APG HO17 H H 0.000 -3.430 0.089 -1.546
APG C14 C CH3 0.000 -1.693 2.408 -0.047
APG H143 H H 0.000 -1.272 2.824 -0.926
APG H142 H H 0.000 -2.521 2.995 0.258
APG H141 H H 0.000 -0.965 2.399 0.722
APG C3 C CR6 0.000 -2.756 0.388 0.920
APG C2 C CR16 0.000 -3.756 -0.560 0.824
APG H2 H H 0.000 -4.110 -0.878 -0.149
APG C4 C CR16 0.000 -2.301 0.790 2.161
APG H4 H H 0.000 -1.512 1.528 2.235
APG C5 C CR16 0.000 -2.854 0.251 3.308
APG H5 H H 0.000 -2.501 0.571 4.281
APG C6 C CR16 0.000 -3.856 -0.696 3.212
APG H6 H H 0.000 -4.289 -1.119 4.111
APG C1 C CR16 0.000 -4.306 -1.102 1.971
APG H1 H H 0.000 -5.090 -1.845 1.896
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
APG O15 n/a C13 START
APG C13 O15 C12 .
APG O14 C13 . .
APG C12 C13 C3 .
APG O17 C12 HO17 .
APG HO17 O17 . .
APG C14 C12 H141 .
APG H143 C14 . .
APG H142 C14 . .
APG H141 C14 . .
APG C3 C12 C4 .
APG C2 C3 H2 .
APG H2 C2 . .
APG C4 C3 C5 .
APG H4 C4 . .
APG C5 C4 C6 .
APG H5 C5 . .
APG C6 C5 C1 .
APG H6 C6 . .
APG C1 C6 H1 .
APG H1 C1 . END
APG C1 C2 . 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
APG C1 C2 double 1.390 0.020
APG C1 C6 single 1.390 0.020
APG H1 C1 single 1.083 0.020
APG C2 C3 single 1.390 0.020
APG H2 C2 single 1.083 0.020
APG C4 C3 double 1.390 0.020
APG C3 C12 single 1.500 0.020
APG C5 C4 single 1.390 0.020
APG H4 C4 single 1.083 0.020
APG C6 C5 double 1.390 0.020
APG H5 C5 single 1.083 0.020
APG H6 C6 single 1.083 0.020
APG O17 C12 single 1.432 0.020
APG C12 C13 single 1.507 0.020
APG C14 C12 single 1.524 0.020
APG HO17 O17 single 0.967 0.020
APG O14 C13 deloc 1.250 0.020
APG C13 O15 deloc 1.250 0.020
APG H141 C14 single 1.059 0.020
APG H142 C14 single 1.059 0.020
APG H143 C14 single 1.059 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
APG O15 C13 O14 123.000 3.000
APG O15 C13 C12 118.500 3.000
APG O14 C13 C12 118.500 3.000
APG C13 C12 O17 109.470 3.000
APG C13 C12 C14 109.470 3.000
APG C13 C12 C3 109.500 3.000
APG O17 C12 C14 109.470 3.000
APG O17 C12 C3 109.500 3.000
APG C14 C12 C3 109.500 3.000
APG C12 O17 HO17 109.470 3.000
APG C12 C14 H143 109.470 3.000
APG C12 C14 H142 109.470 3.000
APG C12 C14 H141 109.470 3.000
APG H143 C14 H142 109.470 3.000
APG H143 C14 H141 109.470 3.000
APG H142 C14 H141 109.470 3.000
APG C12 C3 C2 120.000 3.000
APG C12 C3 C4 120.000 3.000
APG C2 C3 C4 120.000 3.000
APG C3 C2 H2 120.000 3.000
APG C3 C2 C1 120.000 3.000
APG H2 C2 C1 120.000 3.000
APG C3 C4 H4 120.000 3.000
APG C3 C4 C5 120.000 3.000
APG H4 C4 C5 120.000 3.000
APG C4 C5 H5 120.000 3.000
APG C4 C5 C6 120.000 3.000
APG H5 C5 C6 120.000 3.000
APG C5 C6 H6 120.000 3.000
APG C5 C6 C1 120.000 3.000
APG H6 C6 C1 120.000 3.000
APG C6 C1 H1 120.000 3.000
APG C6 C1 C2 120.000 3.000
APG H1 C1 C2 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
APG var_1 O15 C13 C12 C3 -60.056 20.000 1
APG var_2 C13 C12 O17 HO17 60.012 20.000 1
APG var_3 C13 C12 C14 H141 -60.060 20.000 1
APG var_4 C13 C12 C3 C4 89.777 20.000 1
APG CONST_1 C12 C3 C2 C1 180.000 0.000 0
APG CONST_2 C12 C3 C4 C5 180.000 0.000 0
APG CONST_3 C3 C4 C5 C6 0.000 0.000 0
APG CONST_4 C4 C5 C6 C1 0.000 0.000 0
APG CONST_5 C5 C6 C1 C2 0.000 0.000 0
APG CONST_6 C6 C1 C2 C3 0.000 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
APG chir_01 C12 C3 O17 C13 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
APG plan-1 C1 0.020
APG plan-1 C2 0.020
APG plan-1 C6 0.020
APG plan-1 H1 0.020
APG plan-1 C3 0.020
APG plan-1 C4 0.020
APG plan-1 C5 0.020
APG plan-1 H2 0.020
APG plan-1 C12 0.020
APG plan-1 H4 0.020
APG plan-1 H5 0.020
APG plan-1 H6 0.020
APG plan-2 C13 0.020
APG plan-2 C12 0.020
APG plan-2 O14 0.020
APG plan-2 O15 0.020
# ------------------------------------------------------
|
