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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
096 096 '(2R)-2-{4-hydroxy-5-methoxy-2-[3-(4-' non-polymer 61 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_096
#
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
096 O2 O O 0.000 0.000 0.000 0.000
096 C7 C C 0.000 -0.950 0.041 -0.755
096 C6 C CH2 0.000 -0.778 0.279 -2.242
096 H6A H H 0.000 -0.458 -0.614 -2.782
096 H6 H H 0.000 -0.095 1.102 -2.465
096 S S S2 0.000 -2.480 0.735 -2.762
096 N1 N N 0.000 -2.194 -0.119 -0.324
096 C8 C CR6 0.000 -2.465 -0.338 1.033
096 C9 C CR16 0.000 -3.082 -1.514 1.450
096 H9 H H 0.000 -3.361 -2.278 0.734
096 C10 C CR16 0.000 -3.329 -1.684 2.802
096 H10 H H 0.000 -3.807 -2.586 3.162
096 C11 C CR16 0.000 -2.958 -0.688 3.686
096 H11 H H 0.000 -3.149 -0.816 4.745
096 C12 C CR16 0.000 -2.123 0.617 1.981
096 H12 H H 0.000 -1.644 1.537 1.668
096 N2 N NRD6 0.000 -2.375 0.415 3.259
096 C5 C CH1 0.000 -3.280 -0.061 -1.312
096 H5 H H 0.000 -3.628 -1.072 -1.567
096 C4 C CR6 0.000 -4.419 0.784 -0.803
096 C3 C CR16 0.000 -4.160 1.896 -0.025
096 H3 H H 0.000 -3.138 2.161 0.218
096 C13 C CR6 0.000 -5.723 0.444 -1.115
096 C22 C CR16 0.000 -6.772 1.215 -0.650
096 H22 H H 0.000 -7.792 0.948 -0.898
096 C23 C CR6 0.000 -6.518 2.329 0.134
096 O3 O OH1 0.000 -7.549 3.086 0.597
096 HO3 H H 0.000 -7.752 3.781 -0.045
096 C2 C CR6 0.000 -5.207 2.674 0.444
096 O1 O O2 0.000 -4.951 3.770 1.208
096 C1 C CH3 0.000 -3.581 4.063 1.485
096 H1B H H 0.000 -3.520 4.934 2.086
096 H1A H H 0.000 -3.141 3.248 2.000
096 H1 H H 0.000 -3.063 4.226 0.576
096 C14 C CH2 0.000 -6.001 -0.771 -1.963
096 H14 H H 0.000 -5.212 -0.882 -2.709
096 H14A H H 0.000 -6.962 -0.650 -2.467
096 C15 C CH2 0.000 -6.044 -2.015 -1.074
096 H15 H H 0.000 -6.833 -1.901 -0.328
096 H15A H H 0.000 -5.082 -2.134 -0.569
096 C16 C CH2 0.000 -6.326 -3.248 -1.934
096 H16 H H 0.000 -5.536 -3.359 -2.680
096 H16A H H 0.000 -7.287 -3.127 -2.439
096 N3 N NT 0.000 -6.367 -4.442 -1.079
096 C21 C CH2 0.000 -7.178 -4.203 0.122
096 H21 H H 0.000 -8.211 -4.003 -0.170
096 H21A H H 0.000 -6.781 -3.342 0.664
096 C20 C CH2 0.000 -7.130 -5.440 1.021
096 H20 H H 0.000 -7.754 -5.275 1.902
096 H20A H H 0.000 -6.100 -5.622 1.336
096 N4 N NT 0.000 -7.629 -6.603 0.276
096 C19 C CH3 0.000 -7.670 -7.798 1.131
096 H19B H H 0.000 -8.033 -8.621 0.571
096 H19A H H 0.000 -6.695 -8.014 1.483
096 H19 H H 0.000 -8.312 -7.622 1.954
096 C18 C CH2 0.000 -6.819 -6.843 -0.926
096 H18 H H 0.000 -7.217 -7.704 -1.467
096 H18A H H 0.000 -5.786 -7.044 -0.635
096 C17 C CH2 0.000 -6.866 -5.606 -1.825
096 H17A H H 0.000 -7.896 -5.424 -2.140
096 H17 H H 0.000 -6.242 -5.772 -2.705
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
096 O2 n/a C7 START
096 C7 O2 N1 .
096 C6 C7 S .
096 H6A C6 . .
096 H6 C6 . .
096 S C6 . .
096 N1 C7 C5 .
096 C8 N1 C12 .
096 C9 C8 C10 .
096 H9 C9 . .
096 C10 C9 C11 .
096 H10 C10 . .
096 C11 C10 H11 .
096 H11 C11 . .
096 C12 C8 N2 .
096 H12 C12 . .
096 N2 C12 . .
096 C5 N1 C4 .
096 H5 C5 . .
096 C4 C5 C13 .
096 C3 C4 H3 .
096 H3 C3 . .
096 C13 C4 C14 .
096 C22 C13 C23 .
096 H22 C22 . .
096 C23 C22 C2 .
096 O3 C23 HO3 .
096 HO3 O3 . .
096 C2 C23 O1 .
096 O1 C2 C1 .
096 C1 O1 H1 .
096 H1B C1 . .
096 H1A C1 . .
096 H1 C1 . .
096 C14 C13 C15 .
096 H14 C14 . .
096 H14A C14 . .
096 C15 C14 C16 .
096 H15 C15 . .
096 H15A C15 . .
096 C16 C15 N3 .
096 H16 C16 . .
096 H16A C16 . .
096 N3 C16 C21 .
096 C21 N3 C20 .
096 H21 C21 . .
096 H21A C21 . .
096 C20 C21 N4 .
096 H20 C20 . .
096 H20A C20 . .
096 N4 C20 C18 .
096 C19 N4 H19 .
096 H19B C19 . .
096 H19A C19 . .
096 H19 C19 . .
096 C18 N4 C17 .
096 H18 C18 . .
096 H18A C18 . .
096 C17 C18 H17 .
096 H17A C17 . .
096 H17 C17 . END
096 S C5 . ADD
096 C2 C3 . ADD
096 N2 C11 . ADD
096 N3 C17 . 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
096 S C6 single 1.762 0.020
096 S C5 single 1.765 0.020
096 C1 O1 single 1.426 0.020
096 H1 C1 single 1.059 0.020
096 H1A C1 single 1.059 0.020
096 H1B C1 single 1.059 0.020
096 C8 N1 single 1.400 0.020
096 N1 C7 single 1.330 0.020
096 C5 N1 single 1.455 0.020
096 O1 C2 single 1.370 0.020
096 C2 C23 double 1.487 0.020
096 C2 C3 single 1.390 0.020
096 N2 C11 double 1.337 0.020
096 N2 C12 single 1.337 0.020
096 C7 O2 double 1.220 0.020
096 C3 C4 double 1.390 0.020
096 H3 C3 single 1.083 0.020
096 C21 N3 single 1.469 0.020
096 N3 C17 single 1.469 0.020
096 N3 C16 single 1.469 0.020
096 O3 C23 single 1.362 0.020
096 HO3 O3 single 0.967 0.020
096 C13 C4 single 1.487 0.020
096 C4 C5 single 1.480 0.020
096 C19 N4 single 1.469 0.020
096 C18 N4 single 1.469 0.020
096 N4 C20 single 1.469 0.020
096 H5 C5 single 1.099 0.020
096 C6 C7 single 1.510 0.020
096 H6 C6 single 1.092 0.020
096 H6A C6 single 1.092 0.020
096 C9 C8 single 1.390 0.020
096 C12 C8 double 1.390 0.020
096 C10 C9 double 1.390 0.020
096 H9 C9 single 1.083 0.020
096 C11 C10 single 1.390 0.020
096 H10 C10 single 1.083 0.020
096 H11 C11 single 1.083 0.020
096 H12 C12 single 1.083 0.020
096 C22 C13 double 1.390 0.020
096 C14 C13 single 1.511 0.020
096 C15 C14 single 1.524 0.020
096 H14 C14 single 1.092 0.020
096 H14A C14 single 1.092 0.020
096 C16 C15 single 1.524 0.020
096 H15 C15 single 1.092 0.020
096 H15A C15 single 1.092 0.020
096 H16 C16 single 1.092 0.020
096 H16A C16 single 1.092 0.020
096 C17 C18 single 1.524 0.020
096 H17 C17 single 1.092 0.020
096 H17A C17 single 1.092 0.020
096 H18 C18 single 1.092 0.020
096 H18A C18 single 1.092 0.020
096 H19 C19 single 1.059 0.020
096 H19A C19 single 1.059 0.020
096 H19B C19 single 1.059 0.020
096 C20 C21 single 1.524 0.020
096 H20 C20 single 1.092 0.020
096 H20A C20 single 1.092 0.020
096 H21 C21 single 1.092 0.020
096 H21A C21 single 1.092 0.020
096 C23 C22 single 1.390 0.020
096 H22 C22 single 1.083 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
096 O2 C7 C6 120.500 3.000
096 O2 C7 N1 123.000 3.000
096 C6 C7 N1 116.500 3.000
096 C7 C6 H6A 109.470 3.000
096 C7 C6 H6 109.470 3.000
096 C7 C6 S 109.500 3.000
096 H6A C6 H6 107.900 3.000
096 H6A C6 S 109.500 3.000
096 H6 C6 S 109.500 3.000
096 C6 S C5 94.164 3.000
096 C7 N1 C8 120.000 3.000
096 C7 N1 C5 121.000 3.000
096 C8 N1 C5 120.000 3.000
096 N1 C8 C9 120.000 3.000
096 N1 C8 C12 120.000 3.000
096 C9 C8 C12 120.000 3.000
096 C8 C9 H9 120.000 3.000
096 C8 C9 C10 120.000 3.000
096 H9 C9 C10 120.000 3.000
096 C9 C10 H10 120.000 3.000
096 C9 C10 C11 120.000 3.000
096 H10 C10 C11 120.000 3.000
096 C10 C11 H11 120.000 3.000
096 C10 C11 N2 120.000 3.000
096 H11 C11 N2 120.000 3.000
096 C8 C12 H12 120.000 3.000
096 C8 C12 N2 120.000 3.000
096 H12 C12 N2 120.000 3.000
096 C12 N2 C11 120.000 3.000
096 N1 C5 H5 109.470 3.000
096 N1 C5 C4 109.500 3.000
096 N1 C5 S 109.500 3.000
096 H5 C5 C4 109.470 3.000
096 H5 C5 S 109.500 3.000
096 C4 C5 S 109.500 3.000
096 C5 C4 C3 120.000 3.000
096 C5 C4 C13 120.000 3.000
096 C3 C4 C13 120.000 3.000
096 C4 C3 H3 120.000 3.000
096 C4 C3 C2 120.000 3.000
096 H3 C3 C2 120.000 3.000
096 C4 C13 C22 120.000 3.000
096 C4 C13 C14 120.000 3.000
096 C22 C13 C14 120.000 3.000
096 C13 C22 H22 120.000 3.000
096 C13 C22 C23 120.000 3.000
096 H22 C22 C23 120.000 3.000
096 C22 C23 O3 120.000 3.000
096 C22 C23 C2 120.000 3.000
096 O3 C23 C2 120.000 3.000
096 C23 O3 HO3 109.470 3.000
096 C23 C2 O1 120.000 3.000
096 C23 C2 C3 120.000 3.000
096 O1 C2 C3 120.000 3.000
096 C2 O1 C1 120.000 3.000
096 O1 C1 H1B 109.470 3.000
096 O1 C1 H1A 109.470 3.000
096 O1 C1 H1 109.470 3.000
096 H1B C1 H1A 109.470 3.000
096 H1B C1 H1 109.470 3.000
096 H1A C1 H1 109.470 3.000
096 C13 C14 H14 109.470 3.000
096 C13 C14 H14A 109.470 3.000
096 C13 C14 C15 109.470 3.000
096 H14 C14 H14A 107.900 3.000
096 H14 C14 C15 109.470 3.000
096 H14A C14 C15 109.470 3.000
096 C14 C15 H15 109.470 3.000
096 C14 C15 H15A 109.470 3.000
096 C14 C15 C16 111.000 3.000
096 H15 C15 H15A 107.900 3.000
096 H15 C15 C16 109.470 3.000
096 H15A C15 C16 109.470 3.000
096 C15 C16 H16 109.470 3.000
096 C15 C16 H16A 109.470 3.000
096 C15 C16 N3 109.470 3.000
096 H16 C16 H16A 107.900 3.000
096 H16 C16 N3 109.470 3.000
096 H16A C16 N3 109.470 3.000
096 C16 N3 C21 109.470 3.000
096 C16 N3 C17 109.470 3.000
096 C21 N3 C17 109.470 3.000
096 N3 C21 H21 109.470 3.000
096 N3 C21 H21A 109.470 3.000
096 N3 C21 C20 109.470 3.000
096 H21 C21 H21A 107.900 3.000
096 H21 C21 C20 109.470 3.000
096 H21A C21 C20 109.470 3.000
096 C21 C20 H20 109.470 3.000
096 C21 C20 H20A 109.470 3.000
096 C21 C20 N4 109.470 3.000
096 H20 C20 H20A 107.900 3.000
096 H20 C20 N4 109.470 3.000
096 H20A C20 N4 109.470 3.000
096 C20 N4 C19 109.470 3.000
096 C20 N4 C18 109.470 3.000
096 C19 N4 C18 109.470 3.000
096 N4 C19 H19B 109.470 3.000
096 N4 C19 H19A 109.470 3.000
096 N4 C19 H19 109.470 3.000
096 H19B C19 H19A 109.470 3.000
096 H19B C19 H19 109.470 3.000
096 H19A C19 H19 109.470 3.000
096 N4 C18 H18 109.470 3.000
096 N4 C18 H18A 109.470 3.000
096 N4 C18 C17 109.470 3.000
096 H18 C18 H18A 107.900 3.000
096 H18 C18 C17 109.470 3.000
096 H18A C18 C17 109.470 3.000
096 C18 C17 H17A 109.470 3.000
096 C18 C17 H17 109.470 3.000
096 C18 C17 N3 109.470 3.000
096 H17A C17 H17 107.900 3.000
096 H17A C17 N3 109.470 3.000
096 H17 C17 N3 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
096 var_1 O2 C7 C6 S -150.000 20.000 3
096 var_2 C7 C6 S C5 -30.000 20.000 1
096 var_3 C6 S C5 N1 30.000 20.000 1
096 CONST_1 O2 C7 N1 C5 180.000 0.000 0
096 var_4 C7 N1 C8 C12 61.470 20.000 1
096 CONST_2 N1 C8 C9 C10 180.000 0.000 0
096 CONST_3 C8 C9 C10 C11 0.000 0.000 0
096 CONST_4 C9 C10 C11 N2 0.000 0.000 0
096 CONST_5 N1 C8 C12 N2 180.000 0.000 0
096 CONST_6 C8 C12 N2 C11 0.000 0.000 0
096 CONST_7 C12 N2 C11 C10 0.000 0.000 0
096 var_5 C7 N1 C5 C4 -150.000 20.000 3
096 var_6 N1 C5 C4 C13 -144.762 20.000 1
096 CONST_8 C5 C4 C3 C2 180.000 0.000 0
096 CONST_9 C5 C4 C13 C14 0.000 0.000 0
096 CONST_10 C4 C13 C22 C23 0.000 0.000 0
096 CONST_11 C13 C22 C23 C2 0.000 0.000 0
096 var_7 C22 C23 O3 HO3 -89.786 20.000 1
096 CONST_12 C22 C23 C2 O1 180.000 0.000 0
096 CONST_13 C23 C2 C3 C4 0.000 0.000 0
096 var_8 C23 C2 O1 C1 -179.991 20.000 1
096 var_9 C2 O1 C1 H1 60.087 20.000 1
096 var_10 C4 C13 C14 C15 84.964 20.000 2
096 var_11 C13 C14 C15 C16 -179.981 20.000 3
096 var_12 C14 C15 C16 N3 -179.989 20.000 3
096 var_13 C15 C16 N3 C21 46.241 20.000 1
096 var_14 C16 N3 C17 C18 180.000 20.000 1
096 var_15 C16 N3 C21 C20 180.000 20.000 1
096 var_16 N3 C21 C20 N4 -60.000 20.000 3
096 var_17 C21 C20 N4 C18 60.000 20.000 1
096 var_18 C20 N4 C19 H19 59.981 20.000 1
096 var_19 C20 N4 C18 C17 -60.000 20.000 1
096 var_20 N4 C18 C17 N3 60.000 20.000 3
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
096 chir_01 N3 C16 C17 C21 positiv
096 chir_02 N4 C18 C19 C20 negativ
096 chir_03 C5 S N1 C4 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
096 plan-1 N1 0.020
096 plan-1 C5 0.020
096 plan-1 C7 0.020
096 plan-1 C8 0.020
096 plan-2 C2 0.020
096 plan-2 O1 0.020
096 plan-2 C3 0.020
096 plan-2 C23 0.020
096 plan-2 C4 0.020
096 plan-2 C13 0.020
096 plan-2 C22 0.020
096 plan-2 H3 0.020
096 plan-2 C5 0.020
096 plan-2 C14 0.020
096 plan-2 H22 0.020
096 plan-2 O3 0.020
096 plan-3 N2 0.020
096 plan-3 C11 0.020
096 plan-3 C12 0.020
096 plan-3 C8 0.020
096 plan-3 C9 0.020
096 plan-3 C10 0.020
096 plan-3 N1 0.020
096 plan-3 H9 0.020
096 plan-3 H10 0.020
096 plan-3 H11 0.020
096 plan-3 H12 0.020
096 plan-4 C7 0.020
096 plan-4 N1 0.020
096 plan-4 O2 0.020
096 plan-4 C6 0.020
# ------------------------------------------------------
|
