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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
GAA GAA 'METANITROPHENYL-ALPHA-D-GALACTOSIDE ' non-polymer 36 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GAA
#
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
GAA O8 O O 0.000 0.000 0.000 0.000
GAA N1 N N 1.000 -0.368 0.512 1.042
GAA O7 O O -1.000 0.435 1.088 1.754
GAA C9 C CR6 0.000 -1.791 0.434 1.443
GAA C8 C CR16 0.000 -2.700 -0.224 0.638
GAA H8 H H 0.000 -2.371 -0.687 -0.284
GAA C10 C CR16 0.000 -2.207 1.016 2.626
GAA H10 H H 0.000 -1.492 1.529 3.257
GAA C11 C CR16 0.000 -3.536 0.945 3.004
GAA H11 H H 0.000 -3.859 1.400 3.932
GAA C12 C CR16 0.000 -4.450 0.293 2.198
GAA H12 H H 0.000 -5.490 0.239 2.494
GAA C7 C CR6 0.000 -4.034 -0.291 1.011
GAA O1 O O2 0.000 -4.931 -0.934 0.218
GAA C1 C CH1 0.000 -6.220 -0.722 0.798
GAA H1 H H 0.000 -6.203 -1.038 1.850
GAA O5 O O2 0.000 -6.553 0.663 0.723
GAA C5 C CH1 0.000 -6.388 1.074 -0.632
GAA H5 H H 0.000 -5.386 0.789 -0.981
GAA C6 C CH2 0.000 -6.548 2.593 -0.726
GAA H61 H H 0.000 -7.510 2.885 -0.298
GAA H62 H H 0.000 -6.509 2.899 -1.774
GAA O6 O OH1 0.000 -5.491 3.228 -0.003
GAA HO6 H H 0.000 -5.592 4.188 -0.062
GAA C4 C CH1 0.000 -7.443 0.396 -1.510
GAA H4 H H 0.000 -7.327 0.732 -2.550
GAA O4 O OH1 0.000 -8.750 0.737 -1.042
GAA HO4 H H 0.000 -9.413 0.303 -1.595
GAA C3 C CH1 0.000 -7.253 -1.122 -1.437
GAA H3 H H 0.000 -6.292 -1.396 -1.895
GAA O3 O OH1 0.000 -8.318 -1.776 -2.131
GAA HO3 H H 0.000 -8.200 -2.733 -2.072
GAA C2 C CH1 0.000 -7.261 -1.547 0.036
GAA H2 H H 0.000 -8.257 -1.369 0.465
GAA O2 O OH1 0.000 -6.938 -2.935 0.137
GAA HO2 H H 0.000 -6.937 -3.198 1.067
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
GAA O8 n/a N1 START
GAA N1 O8 C9 .
GAA O7 N1 . .
GAA C9 N1 C10 .
GAA C8 C9 H8 .
GAA H8 C8 . .
GAA C10 C9 C11 .
GAA H10 C10 . .
GAA C11 C10 C12 .
GAA H11 C11 . .
GAA C12 C11 C7 .
GAA H12 C12 . .
GAA C7 C12 O1 .
GAA O1 C7 C1 .
GAA C1 O1 O5 .
GAA H1 C1 . .
GAA O5 C1 C5 .
GAA C5 O5 C4 .
GAA H5 C5 . .
GAA C6 C5 O6 .
GAA H61 C6 . .
GAA H62 C6 . .
GAA O6 C6 HO6 .
GAA HO6 O6 . .
GAA C4 C5 C3 .
GAA H4 C4 . .
GAA O4 C4 HO4 .
GAA HO4 O4 . .
GAA C3 C4 C2 .
GAA H3 C3 . .
GAA O3 C3 HO3 .
GAA HO3 O3 . .
GAA C2 C3 O2 .
GAA H2 C2 . .
GAA O2 C2 HO2 .
GAA HO2 O2 . END
GAA C1 C2 . ADD
GAA C7 C8 . 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
GAA C1 C2 single 1.524 0.020
GAA C1 O1 single 1.426 0.020
GAA O5 C1 single 1.426 0.020
GAA H1 C1 single 1.099 0.020
GAA C2 C3 single 1.524 0.020
GAA O2 C2 single 1.432 0.020
GAA H2 C2 single 1.099 0.020
GAA C3 C4 single 1.524 0.020
GAA O3 C3 single 1.432 0.020
GAA H3 C3 single 1.099 0.020
GAA C4 C5 single 1.524 0.020
GAA O4 C4 single 1.432 0.020
GAA H4 C4 single 1.099 0.020
GAA C6 C5 single 1.524 0.020
GAA C5 O5 single 1.426 0.020
GAA H5 C5 single 1.099 0.020
GAA O6 C6 single 1.432 0.020
GAA H61 C6 single 1.092 0.020
GAA H62 C6 single 1.092 0.020
GAA C7 C8 double 1.390 0.020
GAA C7 C12 single 1.390 0.020
GAA O1 C7 single 1.370 0.020
GAA C8 C9 single 1.390 0.020
GAA H8 C8 single 1.083 0.020
GAA C10 C9 double 1.390 0.020
GAA C9 N1 single 1.400 0.020
GAA C11 C10 single 1.390 0.020
GAA H10 C10 single 1.083 0.020
GAA C12 C11 double 1.390 0.020
GAA H11 C11 single 1.083 0.020
GAA H12 C12 single 1.083 0.020
GAA O7 N1 single 1.400 0.020
GAA N1 O8 double 1.220 0.020
GAA HO2 O2 single 0.967 0.020
GAA HO3 O3 single 0.967 0.020
GAA HO4 O4 single 0.967 0.020
GAA HO6 O6 single 0.967 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
GAA O8 N1 O7 120.000 3.000
GAA O8 N1 C9 120.000 3.000
GAA O7 N1 C9 120.000 3.000
GAA N1 C9 C8 120.000 3.000
GAA N1 C9 C10 120.000 3.000
GAA C8 C9 C10 120.000 3.000
GAA C9 C8 H8 120.000 3.000
GAA C9 C8 C7 120.000 3.000
GAA H8 C8 C7 120.000 3.000
GAA C9 C10 H10 120.000 3.000
GAA C9 C10 C11 120.000 3.000
GAA H10 C10 C11 120.000 3.000
GAA C10 C11 H11 120.000 3.000
GAA C10 C11 C12 120.000 3.000
GAA H11 C11 C12 120.000 3.000
GAA C11 C12 H12 120.000 3.000
GAA C11 C12 C7 120.000 3.000
GAA H12 C12 C7 120.000 3.000
GAA C12 C7 O1 120.000 3.000
GAA C12 C7 C8 120.000 3.000
GAA O1 C7 C8 120.000 3.000
GAA C7 O1 C1 120.000 3.000
GAA O1 C1 H1 109.470 3.000
GAA O1 C1 O5 109.470 3.000
GAA O1 C1 C2 109.470 3.000
GAA H1 C1 O5 109.470 3.000
GAA H1 C1 C2 108.340 3.000
GAA O5 C1 C2 109.470 3.000
GAA C1 O5 C5 111.800 3.000
GAA O5 C5 H5 109.470 3.000
GAA O5 C5 C6 109.470 3.000
GAA O5 C5 C4 109.470 3.000
GAA H5 C5 C6 108.340 3.000
GAA H5 C5 C4 108.340 3.000
GAA C6 C5 C4 111.000 3.000
GAA C5 C6 H61 109.470 3.000
GAA C5 C6 H62 109.470 3.000
GAA C5 C6 O6 109.470 3.000
GAA H61 C6 H62 107.900 3.000
GAA H61 C6 O6 109.470 3.000
GAA H62 C6 O6 109.470 3.000
GAA C6 O6 HO6 109.470 3.000
GAA C5 C4 H4 108.340 3.000
GAA C5 C4 O4 109.470 3.000
GAA C5 C4 C3 111.000 3.000
GAA H4 C4 O4 109.470 3.000
GAA H4 C4 C3 108.340 3.000
GAA O4 C4 C3 109.470 3.000
GAA C4 O4 HO4 109.470 3.000
GAA C4 C3 H3 108.340 3.000
GAA C4 C3 O3 109.470 3.000
GAA C4 C3 C2 111.000 3.000
GAA H3 C3 O3 109.470 3.000
GAA H3 C3 C2 108.340 3.000
GAA O3 C3 C2 109.470 3.000
GAA C3 O3 HO3 109.470 3.000
GAA C3 C2 H2 108.340 3.000
GAA C3 C2 O2 109.470 3.000
GAA C3 C2 C1 111.000 3.000
GAA H2 C2 O2 109.470 3.000
GAA H2 C2 C1 108.340 3.000
GAA O2 C2 C1 109.470 3.000
GAA C2 O2 HO2 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
GAA var_1 O8 N1 C9 C10 -179.988 20.000 1
GAA CONST_1 N1 C9 C8 C7 180.000 0.000 0
GAA CONST_2 N1 C9 C10 C11 180.000 0.000 0
GAA CONST_3 C9 C10 C11 C12 0.000 0.000 0
GAA CONST_4 C10 C11 C12 C7 0.000 0.000 0
GAA CONST_5 C11 C12 C7 O1 180.000 0.000 0
GAA CONST_6 C12 C7 C8 C9 0.000 0.000 0
GAA var_2 C12 C7 O1 C1 5.733 20.000 1
GAA var_3 C7 O1 C1 O5 65.729 20.000 1
GAA var_4 O1 C1 C2 C3 -60.000 20.000 3
GAA var_5 O1 C1 O5 C5 60.000 20.000 1
GAA var_6 C1 O5 C5 C4 60.000 20.000 1
GAA var_7 O5 C5 C6 O6 64.872 20.000 3
GAA var_8 C5 C6 O6 HO6 -179.941 20.000 1
GAA var_9 O5 C5 C4 C3 -60.000 20.000 3
GAA var_10 C5 C4 O4 HO4 -179.602 20.000 1
GAA var_11 C5 C4 C3 C2 60.000 20.000 3
GAA var_12 C4 C3 O3 HO3 -179.222 20.000 1
GAA var_13 C4 C3 C2 O2 180.000 20.000 3
GAA var_14 C3 C2 O2 HO2 179.600 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
GAA chir_01 C1 C2 O1 O5 negativ
GAA chir_02 C2 C1 C3 O2 negativ
GAA chir_03 C3 C2 C4 O3 positiv
GAA chir_04 C4 C3 C5 O4 positiv
GAA chir_05 C5 C4 C6 O5 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
GAA plan-1 C7 0.020
GAA plan-1 C8 0.020
GAA plan-1 C12 0.020
GAA plan-1 O1 0.020
GAA plan-1 C9 0.020
GAA plan-1 C10 0.020
GAA plan-1 C11 0.020
GAA plan-1 H8 0.020
GAA plan-1 N1 0.020
GAA plan-1 H10 0.020
GAA plan-1 H11 0.020
GAA plan-1 H12 0.020
GAA plan-2 N1 0.020
GAA plan-2 C9 0.020
GAA plan-2 O7 0.020
GAA plan-2 O8 0.020
# ------------------------------------------------------
|
