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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
RDA RDA '"METHYL 3-CHLORO-2-{3-[(2,5-DIHYDROX' non-polymer 46 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RDA
#
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
RDA O5 O O 0.000 0.000 0.000 0.000
RDA C11 C C 0.000 -1.164 -0.307 0.155
RDA N1 N NH1 0.000 -1.951 -0.529 -0.916
RDA HN1 H H 0.000 -2.893 -0.869 -0.788
RDA C12 C CR6 0.000 -1.460 -0.289 -2.209
RDA C13 C CR6 0.000 -2.004 -0.965 -3.297
RDA O6 O OH1 0.000 -3.015 -1.856 -3.108
RDA HO6 H H 0.000 -2.645 -2.737 -2.961
RDA C14 C CR16 0.000 -1.523 -0.723 -4.574
RDA H14 H H 0.000 -1.952 -1.243 -5.422
RDA C15 C CR6 0.000 -0.493 0.184 -4.766
RDA O7 O O2 0.000 -0.017 0.417 -6.019
RDA C16 C CH3 0.000 -0.772 -0.411 -6.907
RDA H163 H H 0.000 -1.798 -0.158 -6.841
RDA H162 H H 0.000 -0.436 -0.262 -7.901
RDA H161 H H 0.000 -0.642 -1.427 -6.639
RDA C17 C CR6 0.000 0.055 0.856 -3.678
RDA O8 O OH1 0.000 1.066 1.747 -3.867
RDA HO8 H H 0.000 1.915 1.288 -3.806
RDA C18 C CR16 0.000 -0.429 0.619 -2.402
RDA H18 H H 0.000 -0.003 1.143 -1.555
RDA C10 C CH2 0.000 -1.729 -0.438 1.545
RDA H101 H H 0.000 -2.097 -1.456 1.693
RDA H102 H H 0.000 -2.553 0.267 1.670
RDA C9 C CH2 0.000 -0.636 -0.135 2.572
RDA H91 H H 0.000 -0.270 0.883 2.422
RDA H92 H H 0.000 0.188 -0.840 2.444
RDA C8 C CR6 0.000 -1.201 -0.267 3.962
RDA C5 C CR6 0.000 -1.766 0.845 4.597
RDA C6 C C 0.000 -1.815 2.144 3.907
RDA O3 O O -0.500 -0.869 2.953 4.032
RDA O4 O O2 -0.500 -2.801 2.438 3.196
RDA C7 C CH3 0.000 -2.925 3.742 2.461
RDA H73 H H 0.000 -2.130 3.851 1.760
RDA H72 H H 0.000 -3.849 3.786 1.933
RDA H71 H H 0.000 -2.887 4.559 3.144
RDA C1 C CR6 0.000 -1.154 -1.479 4.613
RDA CL CL CL 0.000 -0.448 -2.857 3.827
RDA C2 C CR6 0.000 -1.676 -1.606 5.898
RDA O1 O OH1 0.000 -1.629 -2.805 6.531
RDA HO1 H H 0.000 -2.431 -3.306 6.329
RDA C3 C CR16 0.000 -2.243 -0.511 6.533
RDA H3 H H 0.000 -2.647 -0.615 7.533
RDA C4 C CR6 0.000 -2.292 0.714 5.893
RDA O2 O OH1 0.000 -2.846 1.786 6.513
RDA HO2 H H 0.000 -3.790 1.823 6.309
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
RDA O5 n/a C11 START
RDA C11 O5 C10 .
RDA N1 C11 C12 .
RDA HN1 N1 . .
RDA C12 N1 C13 .
RDA C13 C12 C14 .
RDA O6 C13 HO6 .
RDA HO6 O6 . .
RDA C14 C13 C15 .
RDA H14 C14 . .
RDA C15 C14 C17 .
RDA O7 C15 C16 .
RDA C16 O7 H161 .
RDA H163 C16 . .
RDA H162 C16 . .
RDA H161 C16 . .
RDA C17 C15 C18 .
RDA O8 C17 HO8 .
RDA HO8 O8 . .
RDA C18 C17 H18 .
RDA H18 C18 . .
RDA C10 C11 C9 .
RDA H101 C10 . .
RDA H102 C10 . .
RDA C9 C10 C8 .
RDA H91 C9 . .
RDA H92 C9 . .
RDA C8 C9 C1 .
RDA C5 C8 C6 .
RDA C6 C5 O4 .
RDA O3 C6 . .
RDA O4 C6 C7 .
RDA C7 O4 H71 .
RDA H73 C7 . .
RDA H72 C7 . .
RDA H71 C7 . .
RDA C1 C8 C2 .
RDA CL C1 . .
RDA C2 C1 C3 .
RDA O1 C2 HO1 .
RDA HO1 O1 . .
RDA C3 C2 C4 .
RDA H3 C3 . .
RDA C4 C3 O2 .
RDA O2 C4 HO2 .
RDA HO2 O2 . END
RDA C5 C4 . ADD
RDA C12 C18 . 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
RDA C7 O4 single 1.426 0.020
RDA H71 C7 single 1.059 0.020
RDA H72 C7 single 1.059 0.020
RDA H73 C7 single 1.059 0.020
RDA O4 C6 deloc 1.454 0.020
RDA O3 C6 deloc 1.220 0.020
RDA C6 C5 single 1.500 0.020
RDA C5 C4 single 1.487 0.020
RDA C5 C8 double 1.487 0.020
RDA O2 C4 single 1.362 0.020
RDA C4 C3 double 1.390 0.020
RDA HO2 O2 single 0.967 0.020
RDA C3 C2 single 1.390 0.020
RDA H3 C3 single 1.083 0.020
RDA O1 C2 single 1.362 0.020
RDA C2 C1 double 1.487 0.020
RDA HO1 O1 single 0.967 0.020
RDA CL C1 single 1.795 0.020
RDA C1 C8 single 1.487 0.020
RDA C8 C9 single 1.511 0.020
RDA C9 C10 single 1.524 0.020
RDA H91 C9 single 1.092 0.020
RDA H92 C9 single 1.092 0.020
RDA C10 C11 single 1.510 0.020
RDA H101 C10 single 1.092 0.020
RDA H102 C10 single 1.092 0.020
RDA C11 O5 double 1.220 0.020
RDA N1 C11 single 1.330 0.020
RDA C12 N1 single 1.350 0.020
RDA HN1 N1 single 1.010 0.020
RDA C12 C18 single 1.390 0.020
RDA C13 C12 double 1.487 0.020
RDA C18 C17 double 1.390 0.020
RDA H18 C18 single 1.083 0.020
RDA O8 C17 single 1.362 0.020
RDA C17 C15 single 1.487 0.020
RDA HO8 O8 single 0.967 0.020
RDA O7 C15 single 1.370 0.020
RDA C15 C14 double 1.390 0.020
RDA C16 O7 single 1.426 0.020
RDA H161 C16 single 1.059 0.020
RDA H162 C16 single 1.059 0.020
RDA H163 C16 single 1.059 0.020
RDA C14 C13 single 1.390 0.020
RDA H14 C14 single 1.083 0.020
RDA O6 C13 single 1.362 0.020
RDA 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
RDA O5 C11 N1 123.000 3.000
RDA O5 C11 C10 120.500 3.000
RDA N1 C11 C10 116.500 3.000
RDA C11 N1 HN1 120.000 3.000
RDA C11 N1 C12 120.000 3.000
RDA HN1 N1 C12 120.000 3.000
RDA N1 C12 C13 120.000 3.000
RDA N1 C12 C18 120.000 3.000
RDA C13 C12 C18 120.000 3.000
RDA C12 C13 O6 120.000 3.000
RDA C12 C13 C14 120.000 3.000
RDA O6 C13 C14 120.000 3.000
RDA C13 O6 HO6 109.470 3.000
RDA C13 C14 H14 120.000 3.000
RDA C13 C14 C15 120.000 3.000
RDA H14 C14 C15 120.000 3.000
RDA C14 C15 O7 120.000 3.000
RDA C14 C15 C17 120.000 3.000
RDA O7 C15 C17 120.000 3.000
RDA C15 O7 C16 120.000 3.000
RDA O7 C16 H163 109.470 3.000
RDA O7 C16 H162 109.470 3.000
RDA O7 C16 H161 109.470 3.000
RDA H163 C16 H162 109.470 3.000
RDA H163 C16 H161 109.470 3.000
RDA H162 C16 H161 109.470 3.000
RDA C15 C17 O8 120.000 3.000
RDA C15 C17 C18 120.000 3.000
RDA O8 C17 C18 120.000 3.000
RDA C17 O8 HO8 109.470 3.000
RDA C17 C18 H18 120.000 3.000
RDA C17 C18 C12 120.000 3.000
RDA H18 C18 C12 120.000 3.000
RDA C11 C10 H101 109.470 3.000
RDA C11 C10 H102 109.470 3.000
RDA C11 C10 C9 109.470 3.000
RDA H101 C10 H102 107.900 3.000
RDA H101 C10 C9 109.470 3.000
RDA H102 C10 C9 109.470 3.000
RDA C10 C9 H91 109.470 3.000
RDA C10 C9 H92 109.470 3.000
RDA C10 C9 C8 109.470 3.000
RDA H91 C9 H92 107.900 3.000
RDA H91 C9 C8 109.470 3.000
RDA H92 C9 C8 109.470 3.000
RDA C9 C8 C5 120.000 3.000
RDA C9 C8 C1 120.000 3.000
RDA C5 C8 C1 120.000 3.000
RDA C8 C5 C6 120.000 3.000
RDA C8 C5 C4 120.000 3.000
RDA C6 C5 C4 120.000 3.000
RDA C5 C6 O3 120.500 3.000
RDA C5 C6 O4 120.000 3.000
RDA O3 C6 O4 119.000 3.000
RDA C6 O4 C7 120.000 3.000
RDA O4 C7 H73 109.470 3.000
RDA O4 C7 H72 109.470 3.000
RDA O4 C7 H71 109.470 3.000
RDA H73 C7 H72 109.470 3.000
RDA H73 C7 H71 109.470 3.000
RDA H72 C7 H71 109.470 3.000
RDA C8 C1 CL 120.000 3.000
RDA C8 C1 C2 120.000 3.000
RDA CL C1 C2 120.000 3.000
RDA C1 C2 O1 120.000 3.000
RDA C1 C2 C3 120.000 3.000
RDA O1 C2 C3 120.000 3.000
RDA C2 O1 HO1 109.470 3.000
RDA C2 C3 H3 120.000 3.000
RDA C2 C3 C4 120.000 3.000
RDA H3 C3 C4 120.000 3.000
RDA C3 C4 O2 120.000 3.000
RDA C3 C4 C5 120.000 3.000
RDA O2 C4 C5 120.000 3.000
RDA C4 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
RDA CONST_1 O5 C11 N1 C12 0.000 0.000 0
RDA var_1 C11 N1 C12 C13 155.006 20.000 1
RDA CONST_2 N1 C12 C18 C17 180.000 0.000 0
RDA CONST_3 N1 C12 C13 C14 180.000 0.000 0
RDA var_2 C12 C13 O6 HO6 -90.560 20.000 1
RDA CONST_4 C12 C13 C14 C15 0.000 0.000 0
RDA CONST_5 C13 C14 C15 C17 0.000 0.000 0
RDA var_3 C14 C15 O7 C16 0.037 20.000 1
RDA var_4 C15 O7 C16 H161 -60.057 20.000 1
RDA CONST_6 C14 C15 C17 C18 0.000 0.000 0
RDA var_5 C15 C17 O8 HO8 -89.982 20.000 1
RDA CONST_7 C15 C17 C18 C12 0.000 0.000 0
RDA var_6 O5 C11 C10 C9 -0.035 20.000 3
RDA var_7 C11 C10 C9 C8 -179.960 20.000 3
RDA var_8 C10 C9 C8 C1 90.012 20.000 2
RDA CONST_8 C9 C8 C5 C6 0.000 0.000 0
RDA CONST_9 C8 C5 C4 C3 0.000 0.000 0
RDA var_9 C8 C5 C6 O4 89.696 20.000 1
RDA var_10 C5 C6 O4 C7 179.977 20.000 1
RDA var_11 C6 O4 C7 H71 -59.082 20.000 1
RDA CONST_10 C9 C8 C1 C2 180.000 0.000 0
RDA CONST_11 C8 C1 C2 C3 0.000 0.000 0
RDA var_12 C1 C2 O1 HO1 -90.010 20.000 1
RDA CONST_12 C1 C2 C3 C4 0.000 0.000 0
RDA CONST_13 C2 C3 C4 O2 180.000 0.000 0
RDA var_13 C3 C4 O2 HO2 -89.977 20.000 1
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
RDA plan-1 C6 0.020
RDA plan-1 O4 0.020
RDA plan-1 O3 0.020
RDA plan-1 C5 0.020
RDA plan-2 C5 0.020
RDA plan-2 C6 0.020
RDA plan-2 C4 0.020
RDA plan-2 C8 0.020
RDA plan-2 C3 0.020
RDA plan-2 C2 0.020
RDA plan-2 C1 0.020
RDA plan-2 O2 0.020
RDA plan-2 H3 0.020
RDA plan-2 O1 0.020
RDA plan-2 CL 0.020
RDA plan-2 C9 0.020
RDA plan-3 C11 0.020
RDA plan-3 C10 0.020
RDA plan-3 O5 0.020
RDA plan-3 N1 0.020
RDA plan-3 HN1 0.020
RDA plan-4 N1 0.020
RDA plan-4 C11 0.020
RDA plan-4 C12 0.020
RDA plan-4 HN1 0.020
RDA plan-5 C12 0.020
RDA plan-5 N1 0.020
RDA plan-5 C18 0.020
RDA plan-5 C13 0.020
RDA plan-5 C17 0.020
RDA plan-5 C15 0.020
RDA plan-5 C14 0.020
RDA plan-5 H18 0.020
RDA plan-5 O8 0.020
RDA plan-5 O7 0.020
RDA plan-5 H14 0.020
RDA plan-5 O6 0.020
RDA plan-5 HN1 0.020
# ------------------------------------------------------
|
