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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
NAT NAT '"ETHYL 4-(3-HYDROXYPHENYL)-6-METHYL-' non-polymer 36 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NAT
#
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
NAT S20 S S1 0.000 0.000 0.000 0.000
NAT C9 C CR6 0.000 -1.683 0.298 -0.093
NAT N8 N NR16 0.000 -2.454 -0.534 -0.819
NAT HN8 H H 0.000 -2.037 -1.344 -1.321
NAT N10 N NR16 0.000 -2.191 1.351 0.560
NAT HN10 H H 0.000 -1.539 1.953 1.102
NAT C11 C CR6 0.000 -3.516 1.680 0.554
NAT C18 C CH3 0.000 -3.983 2.888 1.323
NAT H183 H H 0.000 -3.179 3.567 1.438
NAT H182 H H 0.000 -4.771 3.360 0.795
NAT H181 H H 0.000 -4.329 2.587 2.278
NAT C12 C CR6 0.000 -4.414 0.939 -0.130
NAT C14 C C 0.000 -5.787 1.277 -0.137
NAT O19 O O -0.500 -6.209 2.196 0.600
NAT O15 O O2 -0.500 -6.580 0.658 -0.880
NAT C16 C CH2 0.000 -7.938 1.172 -0.722
NAT H161 H H 0.000 -7.918 2.235 -0.974
NAT H162 H H 0.000 -8.214 1.053 0.328
NAT C17 C CH3 0.000 -8.961 0.455 -1.605
NAT H173 H H 0.000 -8.981 -0.577 -1.362
NAT H172 H H 0.000 -9.923 0.872 -1.447
NAT H171 H H 0.000 -8.693 0.569 -2.625
NAT C7 C CH1 0.000 -3.901 -0.271 -0.886
NAT H7 H H 0.000 -4.171 -0.146 -1.944
NAT C2 C CR6 0.000 -4.620 -1.491 -0.369
NAT C3 C CR16 0.000 -5.777 -1.923 -0.987
NAT H3 H H 0.000 -6.171 -1.384 -1.840
NAT C4 C CR6 0.000 -6.435 -3.049 -0.514
NAT O13 O OH1 0.000 -7.572 -3.479 -1.123
NAT HO13 H H 0.000 -8.337 -3.054 -0.712
NAT C5 C CR16 0.000 -5.935 -3.732 0.584
NAT H5 H H 0.000 -6.449 -4.609 0.958
NAT C6 C CR16 0.000 -4.779 -3.293 1.202
NAT H6 H H 0.000 -4.388 -3.827 2.060
NAT C1 C CR16 0.000 -4.122 -2.174 0.726
NAT H1 H H 0.000 -3.216 -1.831 1.211
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
NAT S20 n/a C9 START
NAT C9 S20 N10 .
NAT N8 C9 HN8 .
NAT HN8 N8 . .
NAT N10 C9 C11 .
NAT HN10 N10 . .
NAT C11 N10 C12 .
NAT C18 C11 H181 .
NAT H183 C18 . .
NAT H182 C18 . .
NAT H181 C18 . .
NAT C12 C11 C7 .
NAT C14 C12 O15 .
NAT O19 C14 . .
NAT O15 C14 C16 .
NAT C16 O15 C17 .
NAT H161 C16 . .
NAT H162 C16 . .
NAT C17 C16 H171 .
NAT H173 C17 . .
NAT H172 C17 . .
NAT H171 C17 . .
NAT C7 C12 C2 .
NAT H7 C7 . .
NAT C2 C7 C3 .
NAT C3 C2 C4 .
NAT H3 C3 . .
NAT C4 C3 C5 .
NAT O13 C4 HO13 .
NAT HO13 O13 . .
NAT C5 C4 C6 .
NAT H5 C5 . .
NAT C6 C5 C1 .
NAT H6 C6 . .
NAT C1 C6 H1 .
NAT H1 C1 . END
NAT C1 C2 . ADD
NAT C7 N8 . 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
NAT C1 C2 double 1.390 0.020
NAT C1 C6 single 1.390 0.020
NAT H1 C1 single 1.083 0.020
NAT C3 C2 single 1.390 0.020
NAT C2 C7 single 1.480 0.020
NAT C4 C3 double 1.390 0.020
NAT H3 C3 single 1.083 0.020
NAT C5 C4 single 1.390 0.020
NAT O13 C4 single 1.362 0.020
NAT C6 C5 double 1.390 0.020
NAT H5 C5 single 1.083 0.020
NAT H6 C6 single 1.083 0.020
NAT C7 N8 single 1.465 0.020
NAT C7 C12 single 1.480 0.020
NAT H7 C7 single 1.099 0.020
NAT N8 C9 single 1.337 0.020
NAT HN8 N8 single 1.040 0.020
NAT N10 C9 single 1.337 0.020
NAT C9 S20 double 1.595 0.020
NAT C11 N10 single 1.337 0.020
NAT HN10 N10 single 1.040 0.020
NAT C12 C11 double 1.487 0.020
NAT C18 C11 single 1.506 0.020
NAT C14 C12 single 1.500 0.020
NAT HO13 O13 single 0.967 0.020
NAT O15 C14 deloc 1.454 0.020
NAT O19 C14 deloc 1.220 0.020
NAT C16 O15 single 1.426 0.020
NAT C17 C16 single 1.513 0.020
NAT H161 C16 single 1.092 0.020
NAT H162 C16 single 1.092 0.020
NAT H171 C17 single 1.059 0.020
NAT H172 C17 single 1.059 0.020
NAT H173 C17 single 1.059 0.020
NAT H181 C18 single 1.059 0.020
NAT H182 C18 single 1.059 0.020
NAT H183 C18 single 1.059 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
NAT S20 C9 N8 120.000 3.000
NAT S20 C9 N10 120.000 3.000
NAT N8 C9 N10 120.000 3.000
NAT C9 N8 HN8 120.000 3.000
NAT C9 N8 C7 120.000 3.000
NAT HN8 N8 C7 120.000 3.000
NAT C9 N10 HN10 120.000 3.000
NAT C9 N10 C11 120.000 3.000
NAT HN10 N10 C11 120.000 3.000
NAT N10 C11 C18 120.000 3.000
NAT N10 C11 C12 120.000 3.000
NAT C18 C11 C12 120.000 3.000
NAT C11 C18 H183 109.470 3.000
NAT C11 C18 H182 109.470 3.000
NAT C11 C18 H181 109.470 3.000
NAT H183 C18 H182 109.470 3.000
NAT H183 C18 H181 109.470 3.000
NAT H182 C18 H181 109.470 3.000
NAT C11 C12 C14 120.000 3.000
NAT C11 C12 C7 120.000 3.000
NAT C14 C12 C7 120.000 3.000
NAT C12 C14 O19 120.500 3.000
NAT C12 C14 O15 120.000 3.000
NAT O19 C14 O15 119.000 3.000
NAT C14 O15 C16 120.000 3.000
NAT O15 C16 H161 109.470 3.000
NAT O15 C16 H162 109.470 3.000
NAT O15 C16 C17 109.470 3.000
NAT H161 C16 H162 107.900 3.000
NAT H161 C16 C17 109.470 3.000
NAT H162 C16 C17 109.470 3.000
NAT C16 C17 H173 109.470 3.000
NAT C16 C17 H172 109.470 3.000
NAT C16 C17 H171 109.470 3.000
NAT H173 C17 H172 109.470 3.000
NAT H173 C17 H171 109.470 3.000
NAT H172 C17 H171 109.470 3.000
NAT C12 C7 H7 109.470 3.000
NAT C12 C7 C2 109.500 3.000
NAT C12 C7 N8 109.500 3.000
NAT H7 C7 C2 109.470 3.000
NAT H7 C7 N8 109.500 3.000
NAT C2 C7 N8 109.500 3.000
NAT C7 C2 C3 120.000 3.000
NAT C7 C2 C1 120.000 3.000
NAT C3 C2 C1 120.000 3.000
NAT C2 C3 H3 120.000 3.000
NAT C2 C3 C4 120.000 3.000
NAT H3 C3 C4 120.000 3.000
NAT C3 C4 O13 120.000 3.000
NAT C3 C4 C5 120.000 3.000
NAT O13 C4 C5 120.000 3.000
NAT C4 O13 HO13 109.470 3.000
NAT C4 C5 H5 120.000 3.000
NAT C4 C5 C6 120.000 3.000
NAT H5 C5 C6 120.000 3.000
NAT C5 C6 H6 120.000 3.000
NAT C5 C6 C1 120.000 3.000
NAT H6 C6 C1 120.000 3.000
NAT C6 C1 H1 120.000 3.000
NAT C6 C1 C2 120.000 3.000
NAT H1 C1 C2 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
NAT CONST_1 S20 C9 N8 C7 180.000 0.000 0
NAT CONST_2 S20 C9 N10 C11 180.000 0.000 0
NAT CONST_3 C9 N10 C11 C12 0.000 0.000 0
NAT var_1 N10 C11 C18 H181 -95.647 20.000 1
NAT CONST_4 N10 C11 C12 C7 0.000 0.000 0
NAT var_2 C11 C12 C14 O15 172.989 20.000 1
NAT var_3 C12 C14 O15 C16 179.940 20.000 1
NAT var_4 C14 O15 C16 C17 -179.992 20.000 1
NAT var_5 O15 C16 C17 H171 -59.966 20.000 3
NAT CONST_5 C11 C12 C7 C2 120.000 0.000 0
NAT CONST_6 C12 C7 N8 C9 0.000 0.000 0
NAT var_6 C12 C7 C2 C3 92.284 20.000 1
NAT CONST_7 C7 C2 C3 C4 180.000 0.000 0
NAT CONST_8 C2 C3 C4 C5 0.000 0.000 0
NAT var_7 C3 C4 O13 HO13 -89.801 20.000 1
NAT CONST_9 C3 C4 C5 C6 0.000 0.000 0
NAT CONST_10 C4 C5 C6 C1 0.000 0.000 0
NAT CONST_11 C5 C6 C1 C2 0.000 0.000 0
NAT CONST_12 C6 C1 C2 C7 180.000 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
NAT chir_01 C7 C2 N8 C12 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
NAT plan-1 C1 0.020
NAT plan-1 C2 0.020
NAT plan-1 C6 0.020
NAT plan-1 H1 0.020
NAT plan-1 C3 0.020
NAT plan-1 C4 0.020
NAT plan-1 C5 0.020
NAT plan-1 C7 0.020
NAT plan-1 H3 0.020
NAT plan-1 O13 0.020
NAT plan-1 H5 0.020
NAT plan-1 H6 0.020
NAT plan-2 N8 0.020
NAT plan-2 C7 0.020
NAT plan-2 C9 0.020
NAT plan-2 HN8 0.020
NAT plan-2 N10 0.020
NAT plan-2 C11 0.020
NAT plan-2 C12 0.020
NAT plan-2 S20 0.020
NAT plan-2 HN10 0.020
NAT plan-2 C18 0.020
NAT plan-2 C14 0.020
NAT plan-3 C14 0.020
NAT plan-3 C12 0.020
NAT plan-3 O15 0.020
NAT plan-3 O19 0.020
# ------------------------------------------------------
|
