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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
LEW LEW '1-beta-D-glucopyranosyl-4-naphthalen' non-polymer 45 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LEW
#
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
LEW O2 O OH1 0.000 0.000 0.000 0.000
LEW HO2 H H 0.000 0.778 -0.477 -0.319
LEW C2 C CH1 0.000 -0.342 1.029 -0.931
LEW H2 H H 0.000 -0.566 0.580 -1.908
LEW C3 C CH1 0.000 0.833 2.002 -1.072
LEW H3 H H 0.000 1.091 2.413 -0.085
LEW O3 O OH1 0.000 1.961 1.314 -1.614
LEW HO3 H H 0.000 2.215 0.596 -1.019
LEW C4 C CH1 0.000 0.427 3.142 -2.011
LEW H4 H H 0.000 0.219 2.737 -3.011
LEW O4 O OH1 0.000 1.489 4.095 -2.094
LEW HO4 H H 0.000 2.282 3.664 -2.441
LEW C5 C CH1 0.000 -0.829 3.823 -1.462
LEW H5 H H 0.000 -0.608 4.263 -0.479
LEW C6 C CH2 0.000 -1.276 4.924 -2.427
LEW H6 H H 0.000 -1.578 4.476 -3.375
LEW H6A H H 0.000 -0.447 5.614 -2.600
LEW O6 O OH1 0.000 -2.379 5.635 -1.860
LEW HO6 H H 0.000 -2.660 6.330 -2.469
LEW O5 O O2 0.000 -1.873 2.857 -1.328
LEW C1 C CH1 0.000 -1.569 1.792 -0.424
LEW H1 H H 0.000 -1.358 2.206 0.572
LEW N1 N NR5 0.000 -2.712 0.879 -0.342
LEW C7 C CR15 0.000 -3.466 0.655 0.758
LEW H7 H H 0.000 -3.345 1.108 1.734
LEW N2 N NRD5 0.000 -3.164 0.153 -1.303
LEW N3 N NRD5 0.000 -4.174 -0.539 -0.907
LEW C8 C CR5 0.000 -4.412 -0.258 0.387
LEW C9 C CR6 0.000 -5.481 -0.829 1.239
LEW C18 C CR66 0.000 -6.388 -1.777 0.710
LEW C10 C CR16 0.000 -5.601 -0.443 2.562
LEW H10 H H 0.000 -4.910 0.282 2.973
LEW C11 C CR16 0.000 -6.601 -0.974 3.370
LEW H11 H H 0.000 -6.676 -0.657 4.402
LEW C12 C CR16 0.000 -7.486 -1.888 2.884
LEW H12 H H 0.000 -8.258 -2.290 3.530
LEW C13 C CR66 0.000 -7.400 -2.310 1.545
LEW C14 C CR16 0.000 -8.299 -3.254 1.021
LEW H14 H H 0.000 -9.079 -3.669 1.647
LEW C15 C CR16 0.000 -8.183 -3.646 -0.277
LEW H15 H H 0.000 -8.876 -4.376 -0.678
LEW C16 C CR16 0.000 -7.187 -3.122 -1.098
LEW H16 H H 0.000 -7.116 -3.449 -2.128
LEW C17 C CR16 0.000 -6.300 -2.204 -0.623
LEW H17 H H 0.000 -5.530 -1.805 -1.272
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
LEW O2 n/a C2 START
LEW HO2 O2 . .
LEW C2 O2 C1 .
LEW H2 C2 . .
LEW C3 C2 C4 .
LEW H3 C3 . .
LEW O3 C3 HO3 .
LEW HO3 O3 . .
LEW C4 C3 C5 .
LEW H4 C4 . .
LEW O4 C4 HO4 .
LEW HO4 O4 . .
LEW C5 C4 O5 .
LEW H5 C5 . .
LEW C6 C5 O6 .
LEW H6 C6 . .
LEW H6A C6 . .
LEW O6 C6 HO6 .
LEW HO6 O6 . .
LEW O5 C5 . .
LEW C1 C2 N1 .
LEW H1 C1 . .
LEW N1 C1 N2 .
LEW C7 N1 H7 .
LEW H7 C7 . .
LEW N2 N1 N3 .
LEW N3 N2 C8 .
LEW C8 N3 C9 .
LEW C9 C8 C10 .
LEW C18 C9 . .
LEW C10 C9 C11 .
LEW H10 C10 . .
LEW C11 C10 C12 .
LEW H11 C11 . .
LEW C12 C11 C13 .
LEW H12 C12 . .
LEW C13 C12 C14 .
LEW C14 C13 C15 .
LEW H14 C14 . .
LEW C15 C14 C16 .
LEW H15 C15 . .
LEW C16 C15 C17 .
LEW H16 C16 . .
LEW C17 C16 H17 .
LEW H17 C17 . END
LEW C18 C17 . ADD
LEW C18 C13 . ADD
LEW C8 C7 . ADD
LEW C1 O5 . 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
LEW C18 C17 double 1.390 0.020
LEW C18 C13 single 1.490 0.020
LEW C18 C9 single 1.490 0.020
LEW C17 C16 single 1.390 0.020
LEW H17 C17 single 1.083 0.020
LEW C16 C15 double 1.390 0.020
LEW H16 C16 single 1.083 0.020
LEW C15 C14 single 1.390 0.020
LEW H15 C15 single 1.083 0.020
LEW C14 C13 double 1.390 0.020
LEW H14 C14 single 1.083 0.020
LEW C13 C12 single 1.390 0.020
LEW C12 C11 double 1.390 0.020
LEW H12 C12 single 1.083 0.020
LEW C11 C10 single 1.390 0.020
LEW H11 C11 single 1.083 0.020
LEW C10 C9 double 1.390 0.020
LEW H10 C10 single 1.083 0.020
LEW C9 C8 single 1.490 0.020
LEW C8 C7 double 1.387 0.020
LEW C8 N3 single 1.350 0.020
LEW C7 N1 single 1.337 0.020
LEW H7 C7 single 1.083 0.020
LEW N3 N2 double 1.404 0.020
LEW N2 N1 single 1.402 0.020
LEW N1 C1 single 1.485 0.020
LEW C1 C2 single 1.524 0.020
LEW C1 O5 single 1.426 0.020
LEW H1 C1 single 1.099 0.020
LEW O5 C5 single 1.426 0.020
LEW C5 C4 single 1.524 0.020
LEW C6 C5 single 1.524 0.020
LEW H5 C5 single 1.099 0.020
LEW O6 C6 single 1.432 0.020
LEW H6 C6 single 1.092 0.020
LEW H6A C6 single 1.092 0.020
LEW HO6 O6 single 0.967 0.020
LEW O4 C4 single 1.432 0.020
LEW C4 C3 single 1.524 0.020
LEW H4 C4 single 1.099 0.020
LEW HO4 O4 single 0.967 0.020
LEW O3 C3 single 1.432 0.020
LEW C3 C2 single 1.524 0.020
LEW H3 C3 single 1.099 0.020
LEW HO3 O3 single 0.967 0.020
LEW C2 O2 single 1.432 0.020
LEW H2 C2 single 1.099 0.020
LEW HO2 O2 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
LEW HO2 O2 C2 109.470 3.000
LEW O2 C2 H2 109.470 3.000
LEW O2 C2 C3 109.470 3.000
LEW O2 C2 C1 109.470 3.000
LEW H2 C2 C3 108.340 3.000
LEW H2 C2 C1 108.340 3.000
LEW C3 C2 C1 111.000 3.000
LEW C2 C3 H3 108.340 3.000
LEW C2 C3 O3 109.470 3.000
LEW C2 C3 C4 111.000 3.000
LEW H3 C3 O3 109.470 3.000
LEW H3 C3 C4 108.340 3.000
LEW O3 C3 C4 109.470 3.000
LEW C3 O3 HO3 109.470 3.000
LEW C3 C4 H4 108.340 3.000
LEW C3 C4 O4 109.470 3.000
LEW C3 C4 C5 111.000 3.000
LEW H4 C4 O4 109.470 3.000
LEW H4 C4 C5 108.340 3.000
LEW O4 C4 C5 109.470 3.000
LEW C4 O4 HO4 109.470 3.000
LEW C4 C5 H5 108.340 3.000
LEW C4 C5 C6 111.000 3.000
LEW C4 C5 O5 109.470 3.000
LEW H5 C5 C6 108.340 3.000
LEW H5 C5 O5 109.470 3.000
LEW C6 C5 O5 109.470 3.000
LEW C5 C6 H6 109.470 3.000
LEW C5 C6 H6A 109.470 3.000
LEW C5 C6 O6 109.470 3.000
LEW H6 C6 H6A 107.900 3.000
LEW H6 C6 O6 109.470 3.000
LEW H6A C6 O6 109.470 3.000
LEW C6 O6 HO6 109.470 3.000
LEW C5 O5 C1 111.800 3.000
LEW C2 C1 H1 108.340 3.000
LEW C2 C1 N1 109.470 3.000
LEW C2 C1 O5 109.470 3.000
LEW H1 C1 N1 109.470 3.000
LEW H1 C1 O5 109.470 3.000
LEW N1 C1 O5 109.470 3.000
LEW C1 N1 C7 126.000 3.000
LEW C1 N1 N2 108.000 3.000
LEW C7 N1 N2 108.000 3.000
LEW N1 C7 H7 126.000 3.000
LEW N1 C7 C8 108.000 3.000
LEW H7 C7 C8 126.000 3.000
LEW N1 N2 N3 108.000 3.000
LEW N2 N3 C8 108.000 3.000
LEW N3 C8 C9 126.000 3.000
LEW N3 C8 C7 108.000 3.000
LEW C9 C8 C7 126.000 3.000
LEW C8 C9 C18 120.000 3.000
LEW C8 C9 C10 120.000 3.000
LEW C18 C9 C10 120.000 3.000
LEW C9 C18 C17 120.000 3.000
LEW C9 C18 C13 120.000 3.000
LEW C17 C18 C13 120.000 3.000
LEW C9 C10 H10 120.000 3.000
LEW C9 C10 C11 120.000 3.000
LEW H10 C10 C11 120.000 3.000
LEW C10 C11 H11 120.000 3.000
LEW C10 C11 C12 120.000 3.000
LEW H11 C11 C12 120.000 3.000
LEW C11 C12 H12 120.000 3.000
LEW C11 C12 C13 120.000 3.000
LEW H12 C12 C13 120.000 3.000
LEW C12 C13 C14 120.000 3.000
LEW C12 C13 C18 120.000 3.000
LEW C14 C13 C18 120.000 3.000
LEW C13 C14 H14 120.000 3.000
LEW C13 C14 C15 120.000 3.000
LEW H14 C14 C15 120.000 3.000
LEW C14 C15 H15 120.000 3.000
LEW C14 C15 C16 120.000 3.000
LEW H15 C15 C16 120.000 3.000
LEW C15 C16 H16 120.000 3.000
LEW C15 C16 C17 120.000 3.000
LEW H16 C16 C17 120.000 3.000
LEW C16 C17 H17 120.000 3.000
LEW C16 C17 C18 120.000 3.000
LEW H17 C17 C18 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
LEW var_1 HO2 O2 C2 C1 -179.687 20.000 1
LEW var_2 O2 C2 C3 C4 180.000 20.000 3
LEW var_3 C2 C3 O3 HO3 -60.458 20.000 1
LEW var_4 C2 C3 C4 C5 60.000 20.000 3
LEW var_5 C3 C4 O4 HO4 60.277 20.000 1
LEW var_6 C3 C4 C5 O5 -60.000 20.000 3
LEW var_7 C4 C5 C6 O6 -175.054 20.000 3
LEW var_8 C5 C6 O6 HO6 179.994 20.000 1
LEW var_9 C4 C5 O5 C1 60.000 20.000 1
LEW var_10 O2 C2 C1 N1 -60.000 20.000 3
LEW var_11 C2 C1 O5 C5 -60.000 20.000 1
LEW var_12 C2 C1 N1 N2 -54.806 20.000 1
LEW CONST_1 C1 N1 C7 C8 180.000 0.000 0
LEW CONST_2 C1 N1 N2 N3 180.000 0.000 0
LEW CONST_3 N1 N2 N3 C8 0.000 0.000 0
LEW CONST_4 N2 N3 C8 C9 180.000 0.000 0
LEW CONST_5 N3 C8 C7 N1 0.000 0.000 0
LEW var_13 N3 C8 C9 C10 179.904 20.000 1
LEW CONST_6 C8 C9 C18 C17 0.000 0.000 0
LEW CONST_7 C9 C18 C17 C16 180.000 0.000 0
LEW CONST_8 C9 C18 C13 C12 0.000 0.000 0
LEW CONST_9 C8 C9 C10 C11 180.000 0.000 0
LEW CONST_10 C9 C10 C11 C12 0.000 0.000 0
LEW CONST_11 C10 C11 C12 C13 0.000 0.000 0
LEW CONST_12 C11 C12 C13 C14 180.000 0.000 0
LEW CONST_13 C12 C13 C14 C15 180.000 0.000 0
LEW CONST_14 C13 C14 C15 C16 0.000 0.000 0
LEW CONST_15 C14 C15 C16 C17 0.000 0.000 0
LEW CONST_16 C15 C16 C17 C18 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
LEW chir_01 C1 N1 O5 C2 positiv
LEW chir_02 C5 O5 C6 C4 positiv
LEW chir_03 C4 C5 O4 C3 negativ
LEW chir_04 C3 C4 O3 C2 positiv
LEW chir_05 C2 C1 C3 O2 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
LEW plan-1 C18 0.020
LEW plan-1 C17 0.020
LEW plan-1 C13 0.020
LEW plan-1 C9 0.020
LEW plan-1 C12 0.020
LEW plan-1 C11 0.020
LEW plan-1 C10 0.020
LEW plan-1 C16 0.020
LEW plan-1 H17 0.020
LEW plan-1 C15 0.020
LEW plan-1 C14 0.020
LEW plan-1 H16 0.020
LEW plan-1 H15 0.020
LEW plan-1 H14 0.020
LEW plan-1 H12 0.020
LEW plan-1 H11 0.020
LEW plan-1 H10 0.020
LEW plan-1 C8 0.020
LEW plan-2 C8 0.020
LEW plan-2 C9 0.020
LEW plan-2 C7 0.020
LEW plan-2 N3 0.020
LEW plan-2 N2 0.020
LEW plan-2 N1 0.020
LEW plan-2 H7 0.020
LEW plan-2 C1 0.020
# ------------------------------------------------------
|
