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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
IX1 IX1 '"5-(3-{3-[3-HYDROXY-2-(METHOXYCARBON' non-polymer 49 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IX1
#
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
IX1 O11 O O -0.500 0.000 0.000 0.000
IX1 C38 C C 0.000 -0.136 -1.239 -0.110
IX1 O13 O O2 -0.500 0.282 -1.996 0.794
IX1 C39 C CH3 0.000 0.956 -1.496 2.041
IX1 H393 H H 0.000 1.837 -0.951 1.794
IX1 H392 H H 0.000 0.303 -0.854 2.585
IX1 H391 H H 0.000 1.228 -2.312 2.669
IX1 C37 C CR6 0.000 -0.787 -1.806 -1.300
IX1 C36 C CR6 0.000 -0.024 -2.146 -2.427
IX1 O14 O OH1 0.000 1.319 -1.956 -2.424
IX1 H14 H H 0.000 1.755 -2.751 -2.088
IX1 C35 C CR16 0.000 -0.647 -2.679 -3.543
IX1 H35 H H 0.000 -0.060 -2.944 -4.414
IX1 C34 C CR16 0.000 -2.016 -2.874 -3.550
IX1 H34 H H 0.000 -2.496 -3.290 -4.428
IX1 C33 C CR16 0.000 -2.777 -2.542 -2.445
IX1 H33 H H 0.000 -3.849 -2.695 -2.463
IX1 C32 C CR6 0.000 -2.174 -2.013 -1.315
IX1 O3 O O2 0.000 -2.923 -1.687 -0.234
IX1 C40 C CH2 0.000 -4.278 -2.001 -0.559
IX1 H401 H H 0.000 -4.360 -3.067 -0.782
IX1 H402 H H 0.000 -4.585 -1.423 -1.432
IX1 C41 C C1 0.000 -5.168 -1.661 0.609
IX1 H41 H H 0.000 -5.013 -2.140 1.561
IX1 C8 C C1 0.000 -6.142 -0.773 0.465
IX1 H8 H H 0.000 -6.297 -0.294 -0.487
IX1 C4 C CR6 0.000 -7.014 -0.441 1.609
IX1 C5 C CR16 0.000 -6.814 -1.059 2.844
IX1 H5 H H 0.000 -6.017 -1.784 2.963
IX1 C6 C CR16 0.000 -7.628 -0.749 3.916
IX1 H6 H H 0.000 -7.469 -1.233 4.872
IX1 C1 C CR16 0.000 -8.644 0.175 3.774
IX1 H1 H H 0.000 -9.279 0.414 4.618
IX1 C3 C CR16 0.000 -8.034 0.496 1.461
IX1 H3 H H 0.000 -8.189 0.985 0.507
IX1 C2 C CR6 0.000 -8.856 0.801 2.544
IX1 C7 C CR5 0.000 -9.945 1.789 2.394
IX1 C15 C CR5 0.000 -11.201 1.713 2.927
IX1 C9 C CH2 0.000 -11.777 0.623 3.793
IX1 H91 H H 0.000 -12.520 1.050 4.470
IX1 H92 H H 0.000 -10.978 0.161 4.376
IX1 O4 O OH1 0.000 -12.397 -0.365 2.965
IX1 HO4 H H 0.000 -12.767 -1.064 3.521
IX1 C14 C CR5 0.000 -11.832 2.904 2.483
IX1 N13 N NRD5 0.000 -10.944 3.541 1.759
IX1 O12 O O2 0.000 -9.898 2.940 1.700
IX1 C16 C C 0.000 -13.218 3.337 2.775
IX1 O1 O OC -0.500 -13.648 4.415 2.309
IX1 O2 O OC -0.500 -13.960 2.623 3.486
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
IX1 O11 n/a C38 START
IX1 C38 O11 C37 .
IX1 O13 C38 C39 .
IX1 C39 O13 H391 .
IX1 H393 C39 . .
IX1 H392 C39 . .
IX1 H391 C39 . .
IX1 C37 C38 C32 .
IX1 C36 C37 C35 .
IX1 O14 C36 H14 .
IX1 H14 O14 . .
IX1 C35 C36 C34 .
IX1 H35 C35 . .
IX1 C34 C35 C33 .
IX1 H34 C34 . .
IX1 C33 C34 H33 .
IX1 H33 C33 . .
IX1 C32 C37 O3 .
IX1 O3 C32 C40 .
IX1 C40 O3 C41 .
IX1 H401 C40 . .
IX1 H402 C40 . .
IX1 C41 C40 C8 .
IX1 H41 C41 . .
IX1 C8 C41 C4 .
IX1 H8 C8 . .
IX1 C4 C8 C3 .
IX1 C5 C4 C6 .
IX1 H5 C5 . .
IX1 C6 C5 C1 .
IX1 H6 C6 . .
IX1 C1 C6 H1 .
IX1 H1 C1 . .
IX1 C3 C4 C2 .
IX1 H3 C3 . .
IX1 C2 C3 C7 .
IX1 C7 C2 C15 .
IX1 C15 C7 C14 .
IX1 C9 C15 O4 .
IX1 H91 C9 . .
IX1 H92 C9 . .
IX1 O4 C9 HO4 .
IX1 HO4 O4 . .
IX1 C14 C15 C16 .
IX1 N13 C14 O12 .
IX1 O12 N13 . .
IX1 C16 C14 O2 .
IX1 O1 C16 . .
IX1 O2 C16 . END
IX1 C1 C2 . ADD
IX1 C7 O12 . ADD
IX1 C32 C33 . 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
IX1 C1 C2 double 1.390 0.020
IX1 C1 C6 single 1.390 0.020
IX1 H1 C1 single 1.083 0.020
IX1 C2 C3 single 1.390 0.020
IX1 C7 C2 single 1.490 0.020
IX1 C3 C4 double 1.390 0.020
IX1 H3 C3 single 1.083 0.020
IX1 C5 C4 single 1.390 0.020
IX1 C4 C8 single 1.480 0.020
IX1 C6 C5 double 1.390 0.020
IX1 H5 C5 single 1.083 0.020
IX1 H6 C6 single 1.083 0.020
IX1 C7 O12 single 1.370 0.020
IX1 C15 C7 double 1.490 0.020
IX1 O12 N13 single 1.337 0.020
IX1 N13 C14 double 1.350 0.020
IX1 C14 C15 single 1.490 0.020
IX1 C16 C14 single 1.490 0.020
IX1 C9 C15 single 1.510 0.020
IX1 O1 C16 deloc 1.250 0.020
IX1 O2 C16 deloc 1.250 0.020
IX1 C8 C41 double 1.330 0.020
IX1 H8 C8 single 1.077 0.020
IX1 C32 C33 double 1.390 0.020
IX1 C32 C37 single 1.487 0.020
IX1 O3 C32 single 1.370 0.020
IX1 C33 C34 single 1.390 0.020
IX1 H33 C33 single 1.083 0.020
IX1 C34 C35 double 1.390 0.020
IX1 H34 C34 single 1.083 0.020
IX1 C35 C36 single 1.390 0.020
IX1 H35 C35 single 1.083 0.020
IX1 C36 C37 double 1.487 0.020
IX1 O14 C36 single 1.362 0.020
IX1 C37 C38 single 1.500 0.020
IX1 C38 O11 deloc 1.220 0.020
IX1 O13 C38 deloc 1.454 0.020
IX1 C39 O13 single 1.426 0.020
IX1 H391 C39 single 1.059 0.020
IX1 H392 C39 single 1.059 0.020
IX1 H393 C39 single 1.059 0.020
IX1 H14 O14 single 0.967 0.020
IX1 C40 O3 single 1.426 0.020
IX1 C41 C40 single 1.510 0.020
IX1 H401 C40 single 1.092 0.020
IX1 H402 C40 single 1.092 0.020
IX1 H41 C41 single 1.077 0.020
IX1 O4 C9 single 1.432 0.020
IX1 H91 C9 single 1.092 0.020
IX1 H92 C9 single 1.092 0.020
IX1 HO4 O4 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
IX1 O11 C38 O13 119.000 3.000
IX1 O11 C38 C37 120.500 3.000
IX1 O13 C38 C37 120.000 3.000
IX1 C38 O13 C39 120.000 3.000
IX1 O13 C39 H393 109.470 3.000
IX1 O13 C39 H392 109.470 3.000
IX1 O13 C39 H391 109.470 3.000
IX1 H393 C39 H392 109.470 3.000
IX1 H393 C39 H391 109.470 3.000
IX1 H392 C39 H391 109.470 3.000
IX1 C38 C37 C36 120.000 3.000
IX1 C38 C37 C32 120.000 3.000
IX1 C36 C37 C32 120.000 3.000
IX1 C37 C36 O14 120.000 3.000
IX1 C37 C36 C35 120.000 3.000
IX1 O14 C36 C35 120.000 3.000
IX1 C36 O14 H14 109.470 3.000
IX1 C36 C35 H35 120.000 3.000
IX1 C36 C35 C34 120.000 3.000
IX1 H35 C35 C34 120.000 3.000
IX1 C35 C34 H34 120.000 3.000
IX1 C35 C34 C33 120.000 3.000
IX1 H34 C34 C33 120.000 3.000
IX1 C34 C33 H33 120.000 3.000
IX1 C34 C33 C32 120.000 3.000
IX1 H33 C33 C32 120.000 3.000
IX1 C37 C32 O3 120.000 3.000
IX1 C37 C32 C33 120.000 3.000
IX1 O3 C32 C33 120.000 3.000
IX1 C32 O3 C40 120.000 3.000
IX1 O3 C40 H401 109.470 3.000
IX1 O3 C40 H402 109.470 3.000
IX1 O3 C40 C41 109.500 3.000
IX1 H401 C40 H402 107.900 3.000
IX1 H401 C40 C41 109.470 3.000
IX1 H402 C40 C41 109.470 3.000
IX1 C40 C41 H41 120.000 3.000
IX1 C40 C41 C8 120.000 3.000
IX1 H41 C41 C8 120.000 3.000
IX1 C41 C8 H8 120.000 3.000
IX1 C41 C8 C4 120.000 3.000
IX1 H8 C8 C4 120.000 3.000
IX1 C8 C4 C5 120.000 3.000
IX1 C8 C4 C3 120.000 3.000
IX1 C5 C4 C3 120.000 3.000
IX1 C4 C5 H5 120.000 3.000
IX1 C4 C5 C6 120.000 3.000
IX1 H5 C5 C6 120.000 3.000
IX1 C5 C6 H6 120.000 3.000
IX1 C5 C6 C1 120.000 3.000
IX1 H6 C6 C1 120.000 3.000
IX1 C6 C1 H1 120.000 3.000
IX1 C6 C1 C2 120.000 3.000
IX1 H1 C1 C2 120.000 3.000
IX1 C4 C3 H3 120.000 3.000
IX1 C4 C3 C2 120.000 3.000
IX1 H3 C3 C2 120.000 3.000
IX1 C3 C2 C7 120.000 3.000
IX1 C3 C2 C1 120.000 3.000
IX1 C7 C2 C1 120.000 3.000
IX1 C2 C7 C15 126.000 3.000
IX1 C2 C7 O12 126.000 3.000
IX1 C15 C7 O12 108.000 3.000
IX1 C7 C15 C9 126.000 3.000
IX1 C7 C15 C14 108.000 3.000
IX1 C9 C15 C14 126.000 3.000
IX1 C15 C9 H91 109.470 3.000
IX1 C15 C9 H92 109.470 3.000
IX1 C15 C9 O4 109.500 3.000
IX1 H91 C9 H92 107.900 3.000
IX1 H91 C9 O4 109.470 3.000
IX1 H92 C9 O4 109.470 3.000
IX1 C9 O4 HO4 109.470 3.000
IX1 C15 C14 N13 108.000 3.000
IX1 C15 C14 C16 117.000 3.000
IX1 N13 C14 C16 126.000 3.000
IX1 C14 N13 O12 108.000 3.000
IX1 N13 O12 C7 120.000 3.000
IX1 C14 C16 O1 120.000 3.000
IX1 C14 C16 O2 120.000 3.000
IX1 O1 C16 O2 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
IX1 var_1 O11 C38 O13 C39 0.085 20.000 1
IX1 var_2 C38 O13 C39 H391 179.994 20.000 1
IX1 var_3 O11 C38 C37 C32 -90.197 20.000 1
IX1 CONST_1 C38 C37 C36 C35 180.000 0.000 0
IX1 var_4 C37 C36 O14 H14 89.911 20.000 1
IX1 CONST_2 C37 C36 C35 C34 0.000 0.000 0
IX1 CONST_3 C36 C35 C34 C33 0.000 0.000 0
IX1 CONST_4 C35 C34 C33 C32 0.000 0.000 0
IX1 CONST_5 C38 C37 C32 O3 0.000 0.000 0
IX1 CONST_6 C37 C32 C33 C34 0.000 0.000 0
IX1 var_5 C37 C32 O3 C40 179.522 20.000 1
IX1 var_6 C32 O3 C40 C41 179.981 20.000 1
IX1 var_7 O3 C40 C41 C8 119.905 20.000 1
IX1 CONST_7 C40 C41 C8 C4 179.979 0.000 0
IX1 var_8 C41 C8 C4 C3 179.738 20.000 1
IX1 CONST_8 C8 C4 C5 C6 180.000 0.000 0
IX1 CONST_9 C4 C5 C6 C1 0.000 0.000 0
IX1 CONST_10 C5 C6 C1 C2 0.000 0.000 0
IX1 CONST_11 C6 C1 C2 C3 0.000 0.000 0
IX1 CONST_12 C8 C4 C3 C2 180.000 0.000 0
IX1 CONST_13 C4 C3 C2 C7 180.000 0.000 0
IX1 var_9 C3 C2 C7 C15 140.238 20.000 1
IX1 CONST_14 C2 C7 O12 N13 180.000 0.000 0
IX1 CONST_15 C2 C7 C15 C14 180.000 0.000 0
IX1 var_10 C7 C15 C9 O4 -90.453 20.000 2
IX1 var_11 C15 C9 O4 HO4 -179.954 20.000 1
IX1 CONST_16 C7 C15 C14 C16 180.000 0.000 0
IX1 CONST_17 C15 C14 N13 O12 0.000 0.000 0
IX1 CONST_18 C14 N13 O12 C7 0.000 0.000 0
IX1 var_12 C15 C14 C16 O2 0.282 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
IX1 plan-1 C1 0.020
IX1 plan-1 C2 0.020
IX1 plan-1 C6 0.020
IX1 plan-1 H1 0.020
IX1 plan-1 C3 0.020
IX1 plan-1 C4 0.020
IX1 plan-1 C5 0.020
IX1 plan-1 C7 0.020
IX1 plan-1 H3 0.020
IX1 plan-1 C8 0.020
IX1 plan-1 H5 0.020
IX1 plan-1 H6 0.020
IX1 plan-1 H8 0.020
IX1 plan-2 C7 0.020
IX1 plan-2 C2 0.020
IX1 plan-2 O12 0.020
IX1 plan-2 C15 0.020
IX1 plan-2 N13 0.020
IX1 plan-2 C14 0.020
IX1 plan-2 C16 0.020
IX1 plan-2 C9 0.020
IX1 plan-3 C16 0.020
IX1 plan-3 C14 0.020
IX1 plan-3 O1 0.020
IX1 plan-3 O2 0.020
IX1 plan-4 C8 0.020
IX1 plan-4 C4 0.020
IX1 plan-4 C41 0.020
IX1 plan-4 H8 0.020
IX1 plan-4 C40 0.020
IX1 plan-4 H41 0.020
IX1 plan-5 C32 0.020
IX1 plan-5 C33 0.020
IX1 plan-5 C37 0.020
IX1 plan-5 O3 0.020
IX1 plan-5 C34 0.020
IX1 plan-5 C35 0.020
IX1 plan-5 C36 0.020
IX1 plan-5 H33 0.020
IX1 plan-5 H34 0.020
IX1 plan-5 H35 0.020
IX1 plan-5 O14 0.020
IX1 plan-5 C38 0.020
IX1 plan-6 C38 0.020
IX1 plan-6 C37 0.020
IX1 plan-6 O11 0.020
IX1 plan-6 O13 0.020
# ------------------------------------------------------
|
