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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
R12 R12 '9-(4-HYDROXY-2,6-DIMETHYL-PHENYL)-3,' non-polymer 45 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_R12
#
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
R12 O3 O OC -0.500 0.000 0.000 0.000
R12 C15 C C 0.000 -1.075 0.283 -0.573
R12 O2 O OC -0.500 -1.115 0.375 -1.820
R12 C14 C CH2 0.000 -2.324 0.512 0.240
R12 H141 H H 0.000 -2.162 1.345 0.927
R12 H142 H H 0.000 -2.556 -0.389 0.810
R12 C13 C CH1 0.000 -3.488 0.840 -0.695
R12 H13 H H 0.000 -3.651 0.001 -1.386
R12 C18 C CH3 0.000 -3.160 2.103 -1.495
R12 H183 H H 0.000 -2.283 1.942 -2.067
R12 H182 H H 0.000 -3.967 2.331 -2.143
R12 H181 H H 0.000 -3.003 2.913 -0.830
R12 C12 C C1 0.000 -4.737 1.070 0.116
R12 H12 H H 0.000 -4.764 1.859 0.850
R12 C11 C C1 0.000 -5.808 0.300 -0.072
R12 H11 H H 0.000 -5.781 -0.488 -0.806
R12 C10 C C1 0.000 -7.020 0.523 0.716
R12 H10 H H 0.000 -7.047 1.310 1.449
R12 C9 C C 0.000 -8.107 -0.259 0.524
R12 C19 C CH3 0.000 -8.069 -1.361 -0.503
R12 H193 H H 0.000 -7.964 -0.941 -1.471
R12 H192 H H 0.000 -7.248 -2.001 -0.307
R12 H191 H H 0.000 -8.969 -1.919 -0.458
R12 C8 C C1 0.000 -9.277 -0.043 1.287
R12 H8 H H 0.000 -9.335 0.797 1.958
R12 C7 C C1 0.000 -10.323 -0.890 1.173
R12 H7 H H 0.000 -10.235 -1.775 0.566
R12 C4 C CR6 0.000 -11.581 -0.605 1.879
R12 C3 C CR6 0.000 -12.769 -0.438 1.159
R12 C23 C CH3 0.000 -12.762 -0.553 -0.344
R12 H233 H H 0.000 -13.519 0.067 -0.750
R12 H232 H H 0.000 -11.819 -0.247 -0.718
R12 H231 H H 0.000 -12.942 -1.559 -0.623
R12 C2 C CR16 0.000 -13.944 -0.172 1.825
R12 H2 H H 0.000 -14.864 -0.045 1.267
R12 C5 C CR6 0.000 -11.595 -0.504 3.274
R12 C20 C CH3 0.000 -10.320 -0.682 4.057
R12 H203 H H 0.000 -9.497 -0.374 3.466
R12 H202 H H 0.000 -10.361 -0.094 4.937
R12 H201 H H 0.000 -10.205 -1.701 4.318
R12 C6 C CR16 0.000 -12.776 -0.231 3.931
R12 H6 H H 0.000 -12.786 -0.145 5.010
R12 C1 C CR6 0.000 -13.952 -0.066 3.210
R12 O1 O OH1 0.000 -15.115 0.197 3.862
R12 HO1 H H 0.000 -15.554 -0.635 4.083
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
R12 O3 n/a C15 START
R12 C15 O3 C14 .
R12 O2 C15 . .
R12 C14 C15 C13 .
R12 H141 C14 . .
R12 H142 C14 . .
R12 C13 C14 C12 .
R12 H13 C13 . .
R12 C18 C13 H181 .
R12 H183 C18 . .
R12 H182 C18 . .
R12 H181 C18 . .
R12 C12 C13 C11 .
R12 H12 C12 . .
R12 C11 C12 C10 .
R12 H11 C11 . .
R12 C10 C11 C9 .
R12 H10 C10 . .
R12 C9 C10 C8 .
R12 C19 C9 H191 .
R12 H193 C19 . .
R12 H192 C19 . .
R12 H191 C19 . .
R12 C8 C9 C7 .
R12 H8 C8 . .
R12 C7 C8 C4 .
R12 H7 C7 . .
R12 C4 C7 C5 .
R12 C3 C4 C2 .
R12 C23 C3 H231 .
R12 H233 C23 . .
R12 H232 C23 . .
R12 H231 C23 . .
R12 C2 C3 H2 .
R12 H2 C2 . .
R12 C5 C4 C6 .
R12 C20 C5 H201 .
R12 H203 C20 . .
R12 H202 C20 . .
R12 H201 C20 . .
R12 C6 C5 C1 .
R12 H6 C6 . .
R12 C1 C6 O1 .
R12 O1 C1 HO1 .
R12 HO1 O1 . END
R12 C1 C2 . 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
R12 C1 C2 double 1.390 0.020
R12 C1 C6 single 1.390 0.020
R12 O1 C1 single 1.362 0.020
R12 C2 C3 single 1.390 0.020
R12 H2 C2 single 1.083 0.020
R12 C3 C4 double 1.487 0.020
R12 C23 C3 single 1.506 0.020
R12 C5 C4 single 1.487 0.020
R12 C4 C7 single 1.480 0.020
R12 C6 C5 double 1.390 0.020
R12 C20 C5 single 1.506 0.020
R12 H6 C6 single 1.083 0.020
R12 C7 C8 double 1.330 0.020
R12 H7 C7 single 1.077 0.020
R12 C8 C9 single 1.475 0.020
R12 H8 C8 single 1.077 0.020
R12 C9 C10 double 1.340 0.020
R12 C19 C9 single 1.500 0.020
R12 C10 C11 single 1.460 0.020
R12 H10 C10 single 1.077 0.020
R12 C11 C12 double 1.330 0.020
R12 H11 C11 single 1.077 0.020
R12 C12 C13 single 1.510 0.020
R12 H12 C12 single 1.077 0.020
R12 C13 C14 single 1.524 0.020
R12 C18 C13 single 1.524 0.020
R12 H13 C13 single 1.099 0.020
R12 C14 C15 single 1.510 0.020
R12 H141 C14 single 1.092 0.020
R12 H142 C14 single 1.092 0.020
R12 O2 C15 deloc 1.250 0.020
R12 C15 O3 deloc 1.250 0.020
R12 H181 C18 single 1.059 0.020
R12 H182 C18 single 1.059 0.020
R12 H183 C18 single 1.059 0.020
R12 H191 C19 single 1.059 0.020
R12 H192 C19 single 1.059 0.020
R12 H193 C19 single 1.059 0.020
R12 H201 C20 single 1.059 0.020
R12 H202 C20 single 1.059 0.020
R12 H203 C20 single 1.059 0.020
R12 H231 C23 single 1.059 0.020
R12 H232 C23 single 1.059 0.020
R12 H233 C23 single 1.059 0.020
R12 HO1 O1 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
R12 O3 C15 O2 123.000 3.000
R12 O3 C15 C14 118.500 3.000
R12 O2 C15 C14 118.500 3.000
R12 C15 C14 H141 109.470 3.000
R12 C15 C14 H142 109.470 3.000
R12 C15 C14 C13 109.470 3.000
R12 H141 C14 H142 107.900 3.000
R12 H141 C14 C13 109.470 3.000
R12 H142 C14 C13 109.470 3.000
R12 C14 C13 H13 108.340 3.000
R12 C14 C13 C18 111.000 3.000
R12 C14 C13 C12 109.470 3.000
R12 H13 C13 C18 108.340 3.000
R12 H13 C13 C12 108.810 3.000
R12 C18 C13 C12 109.470 3.000
R12 C13 C18 H183 109.470 3.000
R12 C13 C18 H182 109.470 3.000
R12 C13 C18 H181 109.470 3.000
R12 H183 C18 H182 109.470 3.000
R12 H183 C18 H181 109.470 3.000
R12 H182 C18 H181 109.470 3.000
R12 C13 C12 H12 120.000 3.000
R12 C13 C12 C11 120.000 3.000
R12 H12 C12 C11 120.000 3.000
R12 C12 C11 H11 120.000 3.000
R12 C12 C11 C10 120.000 3.000
R12 H11 C11 C10 120.000 3.000
R12 C11 C10 H10 120.000 3.000
R12 C11 C10 C9 120.000 3.000
R12 H10 C10 C9 120.000 3.000
R12 C10 C9 C19 120.000 3.000
R12 C10 C9 C8 120.000 3.000
R12 C19 C9 C8 120.000 3.000
R12 C9 C19 H193 109.470 3.000
R12 C9 C19 H192 109.470 3.000
R12 C9 C19 H191 109.470 3.000
R12 H193 C19 H192 109.470 3.000
R12 H193 C19 H191 109.470 3.000
R12 H192 C19 H191 109.470 3.000
R12 C9 C8 H8 120.000 3.000
R12 C9 C8 C7 120.000 3.000
R12 H8 C8 C7 120.000 3.000
R12 C8 C7 H7 120.000 3.000
R12 C8 C7 C4 120.000 3.000
R12 H7 C7 C4 120.000 3.000
R12 C7 C4 C3 120.000 3.000
R12 C7 C4 C5 120.000 3.000
R12 C3 C4 C5 120.000 3.000
R12 C4 C3 C23 120.000 3.000
R12 C4 C3 C2 120.000 3.000
R12 C23 C3 C2 120.000 3.000
R12 C3 C23 H233 109.470 3.000
R12 C3 C23 H232 109.470 3.000
R12 C3 C23 H231 109.470 3.000
R12 H233 C23 H232 109.470 3.000
R12 H233 C23 H231 109.470 3.000
R12 H232 C23 H231 109.470 3.000
R12 C3 C2 H2 120.000 3.000
R12 C3 C2 C1 120.000 3.000
R12 H2 C2 C1 120.000 3.000
R12 C4 C5 C20 120.000 3.000
R12 C4 C5 C6 120.000 3.000
R12 C20 C5 C6 120.000 3.000
R12 C5 C20 H203 109.470 3.000
R12 C5 C20 H202 109.470 3.000
R12 C5 C20 H201 109.470 3.000
R12 H203 C20 H202 109.470 3.000
R12 H203 C20 H201 109.470 3.000
R12 H202 C20 H201 109.470 3.000
R12 C5 C6 H6 120.000 3.000
R12 C5 C6 C1 120.000 3.000
R12 H6 C6 C1 120.000 3.000
R12 C6 C1 O1 120.000 3.000
R12 C6 C1 C2 120.000 3.000
R12 O1 C1 C2 120.000 3.000
R12 C1 O1 HO1 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
R12 var_1 O3 C15 C14 C13 179.993 20.000 3
R12 var_2 C15 C14 C13 C12 -179.968 20.000 3
R12 var_3 C14 C13 C18 H181 -60.006 20.000 3
R12 var_4 C14 C13 C12 C11 -119.931 20.000 1
R12 CONST_1 C13 C12 C11 C10 179.997 0.000 0
R12 var_5 C12 C11 C10 C9 179.979 20.000 1
R12 CONST_2 C11 C10 C9 C8 179.944 0.000 0
R12 var_6 C10 C9 C19 H191 175.123 20.000 1
R12 var_7 C10 C9 C8 C7 -174.604 20.000 1
R12 CONST_3 C9 C8 C7 C4 -174.862 0.000 0
R12 var_8 C8 C7 C4 C5 -60.222 20.000 1
R12 CONST_4 C7 C4 C3 C2 180.000 0.000 0
R12 var_9 C4 C3 C23 H231 90.002 20.000 1
R12 CONST_5 C4 C3 C2 C1 0.000 0.000 0
R12 CONST_6 C7 C4 C5 C6 180.000 0.000 0
R12 var_10 C4 C5 C20 H201 -90.587 20.000 1
R12 CONST_7 C4 C5 C6 C1 0.000 0.000 0
R12 CONST_8 C5 C6 C1 O1 180.000 0.000 0
R12 CONST_9 C6 C1 C2 C3 0.000 0.000 0
R12 var_11 C6 C1 O1 HO1 -89.907 20.000 1
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
R12 chir_01 C13 C12 C14 C18 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
R12 plan-1 C1 0.020
R12 plan-1 C2 0.020
R12 plan-1 C6 0.020
R12 plan-1 O1 0.020
R12 plan-1 C3 0.020
R12 plan-1 C4 0.020
R12 plan-1 C5 0.020
R12 plan-1 H2 0.020
R12 plan-1 C23 0.020
R12 plan-1 C7 0.020
R12 plan-1 C20 0.020
R12 plan-1 H6 0.020
R12 plan-1 H7 0.020
R12 plan-2 C7 0.020
R12 plan-2 C4 0.020
R12 plan-2 C8 0.020
R12 plan-2 H7 0.020
R12 plan-2 C9 0.020
R12 plan-2 H8 0.020
R12 plan-3 C9 0.020
R12 plan-3 C8 0.020
R12 plan-3 C10 0.020
R12 plan-3 C19 0.020
R12 plan-3 C11 0.020
R12 plan-3 H10 0.020
R12 plan-3 H8 0.020
R12 plan-3 H11 0.020
R12 plan-4 C11 0.020
R12 plan-4 C10 0.020
R12 plan-4 C12 0.020
R12 plan-4 H11 0.020
R12 plan-4 C13 0.020
R12 plan-4 H12 0.020
R12 plan-4 H10 0.020
R12 plan-5 C15 0.020
R12 plan-5 C14 0.020
R12 plan-5 O2 0.020
R12 plan-5 O3 0.020
# ------------------------------------------------------
|
