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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
326 326 '"2-{(E)-[5-HYDROXY-3-METHYL-1-(2-MET' non-polymer 48 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_326
#
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
326 O33 O OS 0.000 0.000 0.000 0.000
326 S31 S ST 0.000 -1.058 -0.393 0.864
326 O32 O OS 0.000 -1.413 0.255 2.077
326 O34 O OH1 0.000 -0.770 -1.840 1.237
326 H34 H H 0.000 -0.010 -2.023 1.777
326 C29 C CR6 0.000 -2.514 -0.384 -0.127
326 C28 C CR16 0.000 -2.410 -0.501 -1.504
326 H28 H H 0.000 -1.433 -0.597 -1.963
326 C27 C CR16 0.000 -3.541 -0.496 -2.294
326 H27 H H 0.000 -3.450 -0.584 -3.370
326 C24 C CR6 0.000 -4.801 -0.377 -1.708
326 C23 C C 0.000 -6.013 -0.372 -2.548
326 O26 O OC -0.500 -7.141 -0.265 -2.018
326 O22 O OC -0.500 -5.913 -0.473 -3.791
326 C30 C CR16 0.000 -3.751 -0.260 0.472
326 H30 H H 0.000 -3.824 -0.169 1.548
326 C25 C CR6 0.000 -4.907 -0.251 -0.308
326 N19 N N 0.000 -6.132 -0.129 0.280
326 N20 N N 0.000 -6.224 -0.019 1.562
326 C14 C CR5 0.000 -7.445 0.103 2.147
326 C13 C CR5 0.000 -7.704 0.232 3.532
326 C21 C CH3 0.000 -6.669 0.257 4.627
326 H213 H H 0.000 -5.770 0.672 4.253
326 H212 H H 0.000 -7.022 0.846 5.432
326 H211 H H 0.000 -6.488 -0.731 4.964
326 N12 N NRD5 0.000 -8.994 0.325 3.697
326 C15 C CR5 0.000 -8.676 0.121 1.498
326 O17 O OH1 0.000 -8.884 0.024 0.165
326 H17 H H 0.000 -9.000 -0.841 -0.203
326 N11 N NR5 0.000 -9.624 0.262 2.450
326 C5 C CR6 0.000 -11.006 0.328 2.226
326 C6 C CR6 0.000 -11.881 -0.328 3.080
326 C17 C CH3 0.000 -11.346 -1.110 4.252
326 H173 H H 0.000 -10.440 -0.674 4.583
326 H172 H H 0.000 -12.054 -1.094 5.040
326 H171 H H 0.000 -11.169 -2.112 3.957
326 C1 C CR16 0.000 -13.243 -0.260 2.857
326 H1 H H 0.000 -13.927 -0.768 3.525
326 C4 C CR16 0.000 -11.502 1.043 1.145
326 H4 H H 0.000 -10.821 1.551 0.472
326 C3 C CR16 0.000 -12.864 1.107 0.927
326 H3 H H 0.000 -13.252 1.667 0.086
326 C2 C CR6 0.000 -13.734 0.456 1.783
326 S7 S ST 0.000 -15.471 0.540 1.501
326 O8 O OS 0.000 -16.023 -0.593 2.157
326 O9 O OS 0.000 -15.624 0.847 0.122
326 O10 O OH1 0.000 -15.996 1.752 2.257
326 H10 H H 0.000 -16.926 1.943 2.211
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
326 O33 n/a S31 START
326 S31 O33 C29 .
326 O32 S31 . .
326 O34 S31 H34 .
326 H34 O34 . .
326 C29 S31 C30 .
326 C28 C29 C27 .
326 H28 C28 . .
326 C27 C28 C24 .
326 H27 C27 . .
326 C24 C27 C23 .
326 C23 C24 O22 .
326 O26 C23 . .
326 O22 C23 . .
326 C30 C29 C25 .
326 H30 C30 . .
326 C25 C30 N19 .
326 N19 C25 N20 .
326 N20 N19 C14 .
326 C14 N20 C15 .
326 C13 C14 N12 .
326 C21 C13 H211 .
326 H213 C21 . .
326 H212 C21 . .
326 H211 C21 . .
326 N12 C13 . .
326 C15 C14 N11 .
326 O17 C15 H17 .
326 H17 O17 . .
326 N11 C15 C5 .
326 C5 N11 C4 .
326 C6 C5 C1 .
326 C17 C6 H171 .
326 H173 C17 . .
326 H172 C17 . .
326 H171 C17 . .
326 C1 C6 H1 .
326 H1 C1 . .
326 C4 C5 C3 .
326 H4 C4 . .
326 C3 C4 C2 .
326 H3 C3 . .
326 C2 C3 S7 .
326 S7 C2 O10 .
326 O8 S7 . .
326 O9 S7 . .
326 O10 S7 H10 .
326 H10 O10 . END
326 C1 C2 . ADD
326 N11 N12 . ADD
326 C24 C25 . 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
326 C1 C2 double 1.390 0.020
326 C1 C6 single 1.390 0.020
326 H1 C1 single 1.083 0.020
326 C2 C3 single 1.390 0.020
326 S7 C2 single 1.595 0.020
326 C3 C4 double 1.390 0.020
326 H3 C3 single 1.083 0.020
326 C4 C5 single 1.390 0.020
326 H4 C4 single 1.083 0.020
326 C6 C5 double 1.487 0.020
326 C5 N11 single 1.337 0.020
326 C17 C6 single 1.506 0.020
326 O8 S7 double 1.436 0.020
326 O9 S7 double 1.436 0.020
326 O10 S7 single 1.635 0.020
326 H10 O10 single 0.967 0.020
326 N11 N12 single 1.402 0.020
326 N11 C15 single 1.337 0.020
326 N12 C13 double 1.350 0.020
326 C13 C14 single 1.490 0.020
326 C21 C13 single 1.506 0.020
326 C15 C14 double 1.490 0.020
326 C14 N20 single 1.365 0.020
326 O17 C15 single 1.480 0.020
326 H171 C17 single 1.059 0.020
326 H172 C17 single 1.059 0.020
326 H173 C17 single 1.059 0.020
326 H17 O17 single 0.967 0.020
326 N20 N19 double 1.240 0.020
326 N19 C25 single 1.400 0.020
326 H211 C21 single 1.059 0.020
326 H212 C21 single 1.059 0.020
326 H213 C21 single 1.059 0.020
326 O22 C23 deloc 1.250 0.020
326 C23 C24 single 1.500 0.020
326 O26 C23 deloc 1.250 0.020
326 C24 C25 double 1.487 0.020
326 C24 C27 single 1.390 0.020
326 C25 C30 single 1.390 0.020
326 C27 C28 double 1.390 0.020
326 H27 C27 single 1.083 0.020
326 C28 C29 single 1.390 0.020
326 H28 C28 single 1.083 0.020
326 C30 C29 double 1.390 0.020
326 C29 S31 single 1.595 0.020
326 H30 C30 single 1.083 0.020
326 O32 S31 double 1.436 0.020
326 S31 O33 double 1.436 0.020
326 O34 S31 single 1.635 0.020
326 H34 O34 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
326 O33 S31 O32 109.500 3.000
326 O33 S31 O34 109.500 3.000
326 O33 S31 C29 109.500 3.000
326 O32 S31 O34 109.500 3.000
326 O32 S31 C29 109.500 3.000
326 O34 S31 C29 109.500 3.000
326 S31 O34 H34 120.000 3.000
326 S31 C29 C28 120.000 3.000
326 S31 C29 C30 120.000 3.000
326 C28 C29 C30 120.000 3.000
326 C29 C28 H28 120.000 3.000
326 C29 C28 C27 120.000 3.000
326 H28 C28 C27 120.000 3.000
326 C28 C27 H27 120.000 3.000
326 C28 C27 C24 120.000 3.000
326 H27 C27 C24 120.000 3.000
326 C27 C24 C23 120.000 3.000
326 C27 C24 C25 120.000 3.000
326 C23 C24 C25 120.000 3.000
326 C24 C23 O26 120.000 3.000
326 C24 C23 O22 120.000 3.000
326 O26 C23 O22 123.000 3.000
326 C29 C30 H30 120.000 3.000
326 C29 C30 C25 120.000 3.000
326 H30 C30 C25 120.000 3.000
326 C30 C25 N19 120.000 3.000
326 C30 C25 C24 120.000 3.000
326 N19 C25 C24 120.000 3.000
326 C25 N19 N20 120.000 3.000
326 N19 N20 C14 120.000 3.000
326 N20 C14 C13 108.000 3.000
326 N20 C14 C15 108.000 3.000
326 C13 C14 C15 108.000 3.000
326 C14 C13 C21 126.000 3.000
326 C14 C13 N12 108.000 3.000
326 C21 C13 N12 126.000 3.000
326 C13 C21 H213 109.470 3.000
326 C13 C21 H212 109.470 3.000
326 C13 C21 H211 109.470 3.000
326 H213 C21 H212 109.470 3.000
326 H213 C21 H211 109.470 3.000
326 H212 C21 H211 109.470 3.000
326 C13 N12 N11 108.000 3.000
326 C14 C15 O17 108.000 3.000
326 C14 C15 N11 108.000 3.000
326 O17 C15 N11 108.000 3.000
326 C15 O17 H17 120.000 3.000
326 C15 N11 C5 108.000 3.000
326 C15 N11 N12 108.000 3.000
326 C5 N11 N12 108.000 3.000
326 N11 C5 C6 132.000 3.000
326 N11 C5 C4 132.000 3.000
326 C6 C5 C4 120.000 3.000
326 C5 C6 C17 120.000 3.000
326 C5 C6 C1 120.000 3.000
326 C17 C6 C1 120.000 3.000
326 C6 C17 H173 109.470 3.000
326 C6 C17 H172 109.470 3.000
326 C6 C17 H171 109.470 3.000
326 H173 C17 H172 109.470 3.000
326 H173 C17 H171 109.470 3.000
326 H172 C17 H171 109.470 3.000
326 C6 C1 H1 120.000 3.000
326 C6 C1 C2 120.000 3.000
326 H1 C1 C2 120.000 3.000
326 C5 C4 H4 120.000 3.000
326 C5 C4 C3 120.000 3.000
326 H4 C4 C3 120.000 3.000
326 C4 C3 H3 120.000 3.000
326 C4 C3 C2 120.000 3.000
326 H3 C3 C2 120.000 3.000
326 C3 C2 S7 120.000 3.000
326 C3 C2 C1 120.000 3.000
326 S7 C2 C1 120.000 3.000
326 C2 S7 O8 109.500 3.000
326 C2 S7 O9 109.500 3.000
326 C2 S7 O10 109.500 3.000
326 O8 S7 O9 109.500 3.000
326 O8 S7 O10 109.500 3.000
326 O9 S7 O10 109.500 3.000
326 S7 O10 H10 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
326 var_1 O33 S31 O34 H34 67.406 20.000 1
326 var_2 O33 S31 C29 C30 -157.411 20.000 1
326 CONST_1 S31 C29 C28 C27 180.000 0.000 0
326 CONST_2 C29 C28 C27 C24 0.000 0.000 0
326 CONST_3 C28 C27 C24 C23 180.000 0.000 0
326 CONST_4 C27 C24 C25 C30 0.000 0.000 0
326 var_3 C27 C24 C23 O22 -0.066 20.000 1
326 CONST_5 S31 C29 C30 C25 180.000 0.000 0
326 CONST_6 C29 C30 C25 N19 180.000 0.000 0
326 var_4 C30 C25 N19 N20 0.156 20.000 1
326 CONST_7 C25 N19 N20 C14 179.944 0.000 0
326 var_5 N19 N20 C14 C15 0.229 20.000 1
326 CONST_8 N20 C14 C13 N12 180.000 0.000 0
326 var_6 C14 C13 C21 H211 -90.034 20.000 1
326 CONST_9 C14 C13 N12 N11 0.000 0.000 0
326 CONST_10 N20 C14 C15 N11 180.000 0.000 0
326 var_7 C14 C15 O17 H17 90.022 20.000 1
326 CONST_11 C14 C15 N11 C5 180.000 0.000 0
326 CONST_12 C15 N11 N12 C13 0.000 0.000 0
326 var_8 C15 N11 C5 C4 -40.130 20.000 1
326 CONST_13 N11 C5 C6 C1 180.000 0.000 0
326 var_9 C5 C6 C17 H171 -90.254 20.000 1
326 CONST_14 C5 C6 C1 C2 0.000 0.000 0
326 CONST_15 C6 C1 C2 C3 0.000 0.000 0
326 CONST_16 N11 C5 C4 C3 180.000 0.000 0
326 CONST_17 C5 C4 C3 C2 0.000 0.000 0
326 CONST_18 C4 C3 C2 S7 180.000 0.000 0
326 var_10 C3 C2 S7 O10 -90.013 20.000 1
326 var_11 C2 S7 O10 H10 -179.967 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
326 chir_01 S7 C2 O8 O9 positiv
326 chir_02 S31 C29 O32 O33 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
326 plan-1 C1 0.020
326 plan-1 C2 0.020
326 plan-1 C6 0.020
326 plan-1 H1 0.020
326 plan-1 C3 0.020
326 plan-1 C4 0.020
326 plan-1 C5 0.020
326 plan-1 S7 0.020
326 plan-1 H3 0.020
326 plan-1 H4 0.020
326 plan-1 N11 0.020
326 plan-1 C17 0.020
326 plan-2 N11 0.020
326 plan-2 C5 0.020
326 plan-2 N12 0.020
326 plan-2 C15 0.020
326 plan-2 C13 0.020
326 plan-2 C14 0.020
326 plan-2 C21 0.020
326 plan-2 N20 0.020
326 plan-2 O17 0.020
326 plan-3 N19 0.020
326 plan-3 N20 0.020
326 plan-3 C25 0.020
326 plan-3 C14 0.020
326 plan-4 C23 0.020
326 plan-4 O22 0.020
326 plan-4 C24 0.020
326 plan-4 O26 0.020
326 plan-5 C24 0.020
326 plan-5 C23 0.020
326 plan-5 C25 0.020
326 plan-5 C27 0.020
326 plan-5 C28 0.020
326 plan-5 C29 0.020
326 plan-5 C30 0.020
326 plan-5 N19 0.020
326 plan-5 H27 0.020
326 plan-5 H28 0.020
326 plan-5 S31 0.020
326 plan-5 H30 0.020
# ------------------------------------------------------
|
