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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
DEX DEX 'DEXAMETHASONE ' non-polymer 57 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DEX
#
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
DEX O4 O O 0.000 0.000 0.000 0.000
DEX C20 C C 0.000 -0.777 0.887 0.263
DEX C21 C CH2 0.000 -0.730 1.552 1.614
DEX H112 H H 0.000 -1.689 1.418 2.117
DEX H122 H H 0.000 -0.533 2.619 1.486
DEX O5 O OH1 0.000 0.309 0.965 2.400
DEX H5 H H 0.000 0.337 1.393 3.266
DEX C17 C CT 0.000 -1.792 1.326 -0.759
DEX O3 O OH1 0.000 -2.003 2.736 -0.674
DEX H3 H H 0.000 -1.163 3.196 -0.805
DEX C16 C CH1 0.000 -1.300 0.906 -2.166
DEX H16 H H 0.000 -0.354 0.352 -2.085
DEX C22 C CH3 0.000 -1.111 2.141 -3.049
DEX H232 H H 0.000 -2.031 2.661 -3.132
DEX H222 H H 0.000 -0.384 2.778 -2.615
DEX H212 H H 0.000 -0.788 1.842 -4.012
DEX C15 C CH2 0.000 -2.404 -0.010 -2.762
DEX H511 H H 0.000 -2.212 -1.070 -2.582
DEX H521 H H 0.000 -2.554 0.155 -3.831
DEX C14 C CH1 0.000 -3.658 0.421 -1.996
DEX H14 H H 0.000 -4.024 1.386 -2.374
DEX C8 C CH1 0.000 -4.787 -0.590 -1.953
DEX H8 H H 0.000 -4.428 -1.529 -1.508
DEX C7 C CH2 0.000 -5.304 -0.854 -3.369
DEX H71 H H 0.000 -4.483 -1.217 -3.991
DEX H72 H H 0.000 -5.696 0.074 -3.790
DEX C6 C CH2 0.000 -6.417 -1.907 -3.324
DEX H62 H H 0.000 -6.017 -2.862 -2.978
DEX H61 H H 0.000 -6.853 -2.035 -4.317
DEX C13 C CT 0.000 -3.107 0.580 -0.555
DEX C18 C CH3 0.000 -2.840 -0.826 -0.016
DEX H831 H H 0.000 -2.028 -1.258 -0.541
DEX H821 H H 0.000 -2.603 -0.770 1.015
DEX H811 H H 0.000 -3.703 -1.426 -0.147
DEX C12 C CH2 0.000 -4.185 1.262 0.290
DEX H211 H H 0.000 -4.452 2.224 -0.151
DEX H221 H H 0.000 -3.819 1.418 1.307
DEX C11 C CH1 0.000 -5.421 0.351 0.324
DEX H11 H H 0.000 -6.229 0.863 0.864
DEX O2 O OH1 0.000 -5.091 -0.855 1.015
DEX HO2 H H 0.000 -4.785 -0.641 1.907
DEX C9 C CT 0.000 -5.904 0.003 -1.080
DEX F1 F F 0.000 -6.370 1.173 -1.689
DEX C10 C CT 0.000 -7.052 -1.006 -0.985
DEX C1 C CR16 0.000 -8.158 -0.469 -0.144
DEX H1 H H 0.000 -7.910 -0.094 0.842
DEX C19 C CH3 0.000 -6.480 -2.236 -0.279
DEX H931 H H 0.000 -5.493 -2.414 -0.620
DEX H921 H H 0.000 -6.466 -2.070 0.768
DEX H911 H H 0.000 -7.084 -3.080 -0.493
DEX C5 C CR6 0.000 -7.483 -1.424 -2.359
DEX C4 C CR16 0.000 -8.747 -1.392 -2.761
DEX H4 H H 0.000 -9.001 -1.722 -3.761
DEX C3 C CR6 0.000 -9.806 -0.911 -1.861
DEX O1 O O 0.000 -10.971 -0.918 -2.211
DEX C2 C CR16 0.000 -9.424 -0.420 -0.526
DEX H2 H H 0.000 -10.178 -0.021 0.141
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
DEX O4 n/a C20 START
DEX C20 O4 C17 .
DEX C21 C20 O5 .
DEX H112 C21 . .
DEX H122 C21 . .
DEX O5 C21 H5 .
DEX H5 O5 . .
DEX C17 C20 C13 .
DEX O3 C17 H3 .
DEX H3 O3 . .
DEX C16 C17 C15 .
DEX H16 C16 . .
DEX C22 C16 H212 .
DEX H232 C22 . .
DEX H222 C22 . .
DEX H212 C22 . .
DEX C15 C16 C14 .
DEX H511 C15 . .
DEX H521 C15 . .
DEX C14 C15 C8 .
DEX H14 C14 . .
DEX C8 C14 C7 .
DEX H8 C8 . .
DEX C7 C8 C6 .
DEX H71 C7 . .
DEX H72 C7 . .
DEX C6 C7 H61 .
DEX H62 C6 . .
DEX H61 C6 . .
DEX C13 C17 C12 .
DEX C18 C13 H811 .
DEX H831 C18 . .
DEX H821 C18 . .
DEX H811 C18 . .
DEX C12 C13 C11 .
DEX H211 C12 . .
DEX H221 C12 . .
DEX C11 C12 C9 .
DEX H11 C11 . .
DEX O2 C11 HO2 .
DEX HO2 O2 . .
DEX C9 C11 C10 .
DEX F1 C9 . .
DEX C10 C9 C5 .
DEX C1 C10 H1 .
DEX H1 C1 . .
DEX C19 C10 H911 .
DEX H931 C19 . .
DEX H921 C19 . .
DEX H911 C19 . .
DEX C5 C10 C4 .
DEX C4 C5 C3 .
DEX H4 C4 . .
DEX C3 C4 C2 .
DEX O1 C3 . .
DEX C2 C3 H2 .
DEX H2 C2 . END
DEX C1 C2 . ADD
DEX C5 C6 . ADD
DEX C8 C9 . ADD
DEX C13 C14 . 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
DEX C1 C2 double 1.390 0.020
DEX C1 C10 single 1.457 0.020
DEX H1 C1 single 1.083 0.020
DEX C2 C3 single 1.390 0.020
DEX H2 C2 single 1.083 0.020
DEX C3 C4 single 1.390 0.020
DEX O1 C3 double 1.250 0.020
DEX C4 C5 double 1.390 0.020
DEX H4 C4 single 1.083 0.020
DEX C5 C6 single 1.511 0.020
DEX C5 C10 single 1.500 0.020
DEX C6 C7 single 1.524 0.020
DEX H61 C6 single 1.092 0.020
DEX H62 C6 single 1.092 0.020
DEX C7 C8 single 1.524 0.020
DEX H71 C7 single 1.092 0.020
DEX H72 C7 single 1.092 0.020
DEX C8 C9 single 1.524 0.020
DEX C8 C14 single 1.524 0.020
DEX H8 C8 single 1.099 0.020
DEX C10 C9 single 1.524 0.020
DEX C9 C11 single 1.524 0.020
DEX F1 C9 single 1.320 0.020
DEX C19 C10 single 1.524 0.020
DEX C11 C12 single 1.524 0.020
DEX O2 C11 single 1.432 0.020
DEX H11 C11 single 1.099 0.020
DEX C12 C13 single 1.524 0.020
DEX H211 C12 single 1.092 0.020
DEX H221 C12 single 1.092 0.020
DEX C13 C14 single 1.524 0.020
DEX C13 C17 single 1.524 0.020
DEX C18 C13 single 1.524 0.020
DEX C14 C15 single 1.524 0.020
DEX H14 C14 single 1.099 0.020
DEX C15 C16 single 1.524 0.020
DEX H511 C15 single 1.092 0.020
DEX H521 C15 single 1.092 0.020
DEX C16 C17 single 1.524 0.020
DEX C22 C16 single 1.524 0.020
DEX H16 C16 single 1.099 0.020
DEX C17 C20 single 1.507 0.020
DEX O3 C17 single 1.432 0.020
DEX H811 C18 single 1.059 0.020
DEX H821 C18 single 1.059 0.020
DEX H831 C18 single 1.059 0.020
DEX H911 C19 single 1.059 0.020
DEX H921 C19 single 1.059 0.020
DEX H931 C19 single 1.059 0.020
DEX C21 C20 single 1.510 0.020
DEX C20 O4 double 1.220 0.020
DEX O5 C21 single 1.432 0.020
DEX H112 C21 single 1.092 0.020
DEX H122 C21 single 1.092 0.020
DEX H212 C22 single 1.059 0.020
DEX H222 C22 single 1.059 0.020
DEX H232 C22 single 1.059 0.020
DEX HO2 O2 single 0.967 0.020
DEX H3 O3 single 0.967 0.020
DEX H5 O5 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
DEX O4 C20 C21 120.500 3.000
DEX O4 C20 C17 120.500 3.000
DEX C21 C20 C17 120.000 3.000
DEX C20 C21 H112 109.470 3.000
DEX C20 C21 H122 109.470 3.000
DEX C20 C21 O5 109.500 3.000
DEX H112 C21 H122 107.900 3.000
DEX H112 C21 O5 109.470 3.000
DEX H122 C21 O5 109.470 3.000
DEX C21 O5 H5 109.470 3.000
DEX C20 C17 O3 109.470 3.000
DEX C20 C17 C16 109.470 3.000
DEX C20 C17 C13 111.000 3.000
DEX O3 C17 C16 109.470 3.000
DEX O3 C17 C13 109.470 3.000
DEX C16 C17 C13 111.000 3.000
DEX C17 O3 H3 109.470 3.000
DEX C17 C16 H16 108.340 3.000
DEX C17 C16 C22 111.000 3.000
DEX C17 C16 C15 111.000 3.000
DEX H16 C16 C22 108.340 3.000
DEX H16 C16 C15 108.340 3.000
DEX C22 C16 C15 111.000 3.000
DEX C16 C22 H232 109.470 3.000
DEX C16 C22 H222 109.470 3.000
DEX C16 C22 H212 109.470 3.000
DEX H232 C22 H222 109.470 3.000
DEX H232 C22 H212 109.470 3.000
DEX H222 C22 H212 109.470 3.000
DEX C16 C15 H511 109.470 3.000
DEX C16 C15 H521 109.470 3.000
DEX C16 C15 C14 111.000 3.000
DEX H511 C15 H521 107.900 3.000
DEX H511 C15 C14 109.470 3.000
DEX H521 C15 C14 109.470 3.000
DEX C15 C14 H14 108.340 3.000
DEX C15 C14 C8 111.000 3.000
DEX C15 C14 C13 111.000 3.000
DEX H14 C14 C8 108.340 3.000
DEX H14 C14 C13 108.340 3.000
DEX C8 C14 C13 111.000 3.000
DEX C14 C8 H8 108.340 3.000
DEX C14 C8 C7 111.000 3.000
DEX C14 C8 C9 111.000 3.000
DEX H8 C8 C7 108.340 3.000
DEX H8 C8 C9 108.340 3.000
DEX C7 C8 C9 111.000 3.000
DEX C8 C7 H71 109.470 3.000
DEX C8 C7 H72 109.470 3.000
DEX C8 C7 C6 111.000 3.000
DEX H71 C7 H72 107.900 3.000
DEX H71 C7 C6 109.470 3.000
DEX H72 C7 C6 109.470 3.000
DEX C7 C6 H62 109.470 3.000
DEX C7 C6 H61 109.470 3.000
DEX C7 C6 C5 109.470 3.000
DEX H62 C6 H61 107.900 3.000
DEX H62 C6 C5 109.470 3.000
DEX H61 C6 C5 109.470 3.000
DEX C17 C13 C18 111.000 3.000
DEX C17 C13 C12 111.000 3.000
DEX C17 C13 C14 111.000 3.000
DEX C18 C13 C12 111.000 3.000
DEX C18 C13 C14 111.000 3.000
DEX C12 C13 C14 111.000 3.000
DEX C13 C18 H831 109.470 3.000
DEX C13 C18 H821 109.470 3.000
DEX C13 C18 H811 109.470 3.000
DEX H831 C18 H821 109.470 3.000
DEX H831 C18 H811 109.470 3.000
DEX H821 C18 H811 109.470 3.000
DEX C13 C12 H211 109.470 3.000
DEX C13 C12 H221 109.470 3.000
DEX C13 C12 C11 111.000 3.000
DEX H211 C12 H221 107.900 3.000
DEX H211 C12 C11 109.470 3.000
DEX H221 C12 C11 109.470 3.000
DEX C12 C11 H11 108.340 3.000
DEX C12 C11 O2 109.470 3.000
DEX C12 C11 C9 111.000 3.000
DEX H11 C11 O2 109.470 3.000
DEX H11 C11 C9 108.340 3.000
DEX O2 C11 C9 109.470 3.000
DEX C11 O2 HO2 109.470 3.000
DEX C11 C9 F1 109.470 3.000
DEX C11 C9 C10 111.000 3.000
DEX C11 C9 C8 111.000 3.000
DEX F1 C9 C10 109.470 3.000
DEX F1 C9 C8 109.470 3.000
DEX C10 C9 C8 111.000 3.000
DEX C9 C10 C1 109.500 3.000
DEX C9 C10 C19 111.000 3.000
DEX C9 C10 C5 109.500 3.000
DEX C1 C10 C19 109.500 3.000
DEX C1 C10 C5 109.500 3.000
DEX C19 C10 C5 109.500 3.000
DEX C10 C1 H1 120.000 3.000
DEX C10 C1 C2 120.000 3.000
DEX H1 C1 C2 120.000 3.000
DEX C10 C19 H931 109.470 3.000
DEX C10 C19 H921 109.470 3.000
DEX C10 C19 H911 109.470 3.000
DEX H931 C19 H921 109.470 3.000
DEX H931 C19 H911 109.470 3.000
DEX H921 C19 H911 109.470 3.000
DEX C10 C5 C4 120.000 3.000
DEX C10 C5 C6 120.000 3.000
DEX C4 C5 C6 120.000 3.000
DEX C5 C4 H4 120.000 3.000
DEX C5 C4 C3 120.000 3.000
DEX H4 C4 C3 120.000 3.000
DEX C4 C3 O1 120.000 3.000
DEX C4 C3 C2 120.000 3.000
DEX O1 C3 C2 120.000 3.000
DEX C3 C2 H2 120.000 3.000
DEX C3 C2 C1 120.000 3.000
DEX H2 C2 C1 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
DEX var_1 O4 C20 C21 O5 0.055 20.000 3
DEX var_2 C20 C21 O5 H5 179.997 20.000 1
DEX var_3 O4 C20 C17 C13 93.560 20.000 1
DEX var_4 C20 C17 O3 H3 57.886 20.000 1
DEX var_5 C20 C17 C16 C15 120.000 20.000 1
DEX var_6 C17 C16 C22 H212 -179.238 20.000 3
DEX var_7 C17 C16 C15 C14 30.000 20.000 3
DEX var_8 C16 C15 C14 C8 -150.000 20.000 3
DEX var_9 C15 C14 C8 C7 -60.000 20.000 3
DEX var_10 C14 C8 C9 C11 -60.000 20.000 1
DEX var_11 C14 C8 C7 C6 180.000 20.000 3
DEX var_12 C8 C7 C6 C5 60.000 20.000 3
DEX var_13 C20 C17 C13 C12 90.000 20.000 1
DEX var_14 C17 C13 C14 C15 30.000 20.000 1
DEX var_15 C17 C13 C18 H811 -163.322 20.000 1
DEX var_16 C17 C13 C12 C11 180.000 20.000 1
DEX var_17 C13 C12 C11 C9 -60.000 20.000 3
DEX var_18 C12 C11 O2 HO2 57.880 20.000 1
DEX var_19 C12 C11 C9 C10 180.000 20.000 1
DEX var_20 C11 C9 C10 C5 180.000 20.000 1
DEX CONST_1 C9 C10 C1 C2 120.000 0.000 0
DEX CONST_2 C10 C1 C2 C3 0.000 0.000 0
DEX var_21 C9 C10 C19 H911 -159.236 20.000 1
DEX CONST_3 C9 C10 C5 C4 -120.000 0.000 0
DEX var_22 C10 C5 C6 C7 -60.000 20.000 2
DEX CONST_4 C10 C5 C4 C3 0.000 0.000 0
DEX CONST_5 C5 C4 C3 C2 0.000 0.000 0
DEX CONST_6 C4 C3 C2 C1 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
DEX chir_01 C8 C7 C9 C14 positiv
DEX chir_02 C9 C8 C10 C11 negativ
DEX chir_03 C10 C1 C5 C9 negativ
DEX chir_04 C11 C9 C12 O2 positiv
DEX chir_05 C13 C12 C14 C17 negativ
DEX chir_06 C14 C8 C13 C15 negativ
DEX chir_07 C16 C15 C17 C22 positiv
DEX chir_08 C17 C13 C16 C20 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
DEX plan-1 C1 0.020
DEX plan-1 C2 0.020
DEX plan-1 C10 0.020
DEX plan-1 H1 0.020
DEX plan-1 C3 0.020
DEX plan-1 C4 0.020
DEX plan-1 C5 0.020
DEX plan-1 H2 0.020
DEX plan-1 O1 0.020
DEX plan-1 H4 0.020
DEX plan-1 C6 0.020
DEX plan-2 C20 0.020
DEX plan-2 C17 0.020
DEX plan-2 C21 0.020
DEX plan-2 O4 0.020
# ------------------------------------------------------
|
