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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
LGT LGT 'L-GLUCARIC ACID ' non-polymer 22 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LGT
#
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
LGT O6B O OC -0.500 0.000 0.000 0.000
LGT C6 C C 0.000 -0.999 -0.584 -0.475
LGT O6A O OC -0.500 -0.940 -1.803 -0.749
LGT C5 C CH1 0.000 -2.275 0.181 -0.716
LGT H5 H H 0.000 -2.581 0.062 -1.765
LGT O5 O OH1 0.000 -2.060 1.567 -0.437
LGT HO5 H H 0.000 -1.790 1.671 0.486
LGT C4 C CH1 0.000 -3.374 -0.358 0.201
LGT H4 H H 0.000 -3.069 -0.239 1.249
LGT O4 O OH1 0.000 -3.590 -1.742 -0.079
LGT HO4 H H 0.000 -3.860 -1.846 -1.001
LGT C3 C CH1 0.000 -4.670 0.419 -0.045
LGT H3 H H 0.000 -4.530 1.467 0.254
LGT O3 O OH1 0.000 -5.004 0.361 -1.432
LGT HO3 H H 0.000 -5.127 -0.562 -1.695
LGT C2 C CH1 0.000 -5.800 -0.200 0.780
LGT H2 H H 0.000 -5.584 -0.075 1.850
LGT O2 O OH1 0.000 -5.905 -1.592 0.474
LGT HO2 H H 0.000 -6.095 -1.701 -0.467
LGT C1 C C 0.000 -7.100 0.486 0.446
LGT O1A O OC -0.500 -8.021 -0.154 -0.109
LGT O1B O OC -0.500 -7.259 1.694 0.729
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
LGT O6B n/a C6 START
LGT C6 O6B C5 .
LGT O6A C6 . .
LGT C5 C6 C4 .
LGT H5 C5 . .
LGT O5 C5 HO5 .
LGT HO5 O5 . .
LGT C4 C5 C3 .
LGT H4 C4 . .
LGT O4 C4 HO4 .
LGT HO4 O4 . .
LGT C3 C4 C2 .
LGT H3 C3 . .
LGT O3 C3 HO3 .
LGT HO3 O3 . .
LGT C2 C3 C1 .
LGT H2 C2 . .
LGT O2 C2 HO2 .
LGT HO2 O2 . .
LGT C1 C2 O1B .
LGT O1A C1 . .
LGT O1B C1 . END
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
LGT O1A C1 deloc 1.250 0.020
LGT C1 C2 single 1.500 0.020
LGT O1B C1 deloc 1.250 0.020
LGT C2 C3 single 1.524 0.020
LGT O2 C2 single 1.432 0.020
LGT H2 C2 single 1.099 0.020
LGT HO2 O2 single 0.967 0.020
LGT C3 C4 single 1.524 0.020
LGT O3 C3 single 1.432 0.020
LGT H3 C3 single 1.099 0.020
LGT HO3 O3 single 0.967 0.020
LGT C4 C5 single 1.524 0.020
LGT O4 C4 single 1.432 0.020
LGT H4 C4 single 1.099 0.020
LGT HO4 O4 single 0.967 0.020
LGT O5 C5 single 1.432 0.020
LGT C5 C6 single 1.500 0.020
LGT H5 C5 single 1.099 0.020
LGT HO5 O5 single 0.967 0.020
LGT C6 O6B deloc 1.250 0.020
LGT O6A C6 deloc 1.250 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
LGT O6B C6 O6A 123.000 3.000
LGT O6B C6 C5 118.500 3.000
LGT O6A C6 C5 118.500 3.000
LGT C6 C5 H5 108.810 3.000
LGT C6 C5 O5 109.470 3.000
LGT C6 C5 C4 109.470 3.000
LGT H5 C5 O5 109.470 3.000
LGT H5 C5 C4 108.340 3.000
LGT O5 C5 C4 109.470 3.000
LGT C5 O5 HO5 109.470 3.000
LGT C5 C4 H4 108.340 3.000
LGT C5 C4 O4 109.470 3.000
LGT C5 C4 C3 111.000 3.000
LGT H4 C4 O4 109.470 3.000
LGT H4 C4 C3 108.340 3.000
LGT O4 C4 C3 109.470 3.000
LGT C4 O4 HO4 109.470 3.000
LGT C4 C3 H3 108.340 3.000
LGT C4 C3 O3 109.470 3.000
LGT C4 C3 C2 111.000 3.000
LGT H3 C3 O3 109.470 3.000
LGT H3 C3 C2 108.340 3.000
LGT O3 C3 C2 109.470 3.000
LGT C3 O3 HO3 109.470 3.000
LGT C3 C2 H2 108.340 3.000
LGT C3 C2 O2 109.470 3.000
LGT C3 C2 C1 109.470 3.000
LGT H2 C2 O2 109.470 3.000
LGT H2 C2 C1 108.810 3.000
LGT O2 C2 C1 109.470 3.000
LGT C2 O2 HO2 109.470 3.000
LGT C2 C1 O1A 118.500 3.000
LGT C2 C1 O1B 118.500 3.000
LGT O1A C1 O1B 123.000 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
LGT var_1 O6B C6 C5 C4 -114.989 20.000 3
LGT var_2 C6 C5 O5 HO5 -59.931 20.000 1
LGT var_3 C6 C5 C4 C3 179.996 20.000 3
LGT var_4 C5 C4 O4 HO4 -60.011 20.000 1
LGT var_5 C5 C4 C3 C2 175.007 20.000 3
LGT var_6 C4 C3 O3 HO3 60.031 20.000 1
LGT var_7 C4 C3 C2 C1 -174.992 20.000 3
LGT var_8 C3 C2 O2 HO2 -59.971 20.000 1
LGT var_9 C3 C2 C1 O1B -65.282 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
LGT chir_01 C2 C1 O2 C3 negativ
LGT chir_02 C3 C2 O3 C4 positiv
LGT chir_03 C4 C3 O4 C5 negativ
LGT chir_04 C5 C4 O5 C6 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
LGT plan-1 C1 0.020
LGT plan-1 O1A 0.020
LGT plan-1 O1B 0.020
LGT plan-1 C2 0.020
LGT plan-2 C6 0.020
LGT plan-2 C5 0.020
LGT plan-2 O6A 0.020
LGT plan-2 O6B 0.020
# ------------------------------------------------------
|
