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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
PR1 PR1 '4-HYDROXY-3-[2-OXO-3-(THIENO[3,2-B]P' non-polymer 49 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PR1
#
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
PR1 O41 O O 0.000 0.000 0.000 0.000
PR1 C29 C C 0.000 -0.945 0.568 0.504
PR1 C30 C CH1 0.000 -2.358 0.544 -0.036
PR1 H301 H H 0.000 -2.453 1.228 -0.891
PR1 N37 N NH1 0.000 -2.742 -0.814 -0.424
PR1 H371 H H 0.000 -2.674 -1.568 0.244
PR1 S38 S ST 0.000 -3.288 -1.114 -1.959
PR1 O39 O OS 0.000 -3.404 -2.527 -2.059
PR1 O40 O OS 0.000 -4.340 -0.185 -2.183
PR1 C26 C CR5 0.000 -2.002 -0.658 -3.074
PR1 C25 C CR15 0.000 -1.002 -1.418 -3.543
PR1 H251 H H 0.000 -0.912 -2.453 -3.237
PR1 C21 C CR56 0.000 -0.040 -0.840 -4.467
PR1 N20 N NRD6 0.000 1.024 -1.431 -5.051
PR1 C19 C CR16 0.000 1.821 -0.793 -5.868
PR1 H191 H H 0.000 2.657 -1.325 -6.305
PR1 C18 C CR16 0.000 1.633 0.542 -6.194
PR1 H181 H H 0.000 2.309 1.046 -6.873
PR1 C17 C CR16 0.000 0.558 1.216 -5.632
PR1 H171 H H 0.000 0.373 2.258 -5.860
PR1 S27 S S2 0.000 -1.716 0.925 -3.841
PR1 C16 C CR56 0.000 -0.266 0.519 -4.775
PR1 C31 C CH2 0.000 -3.226 1.035 1.145
PR1 H311 H H 0.000 -3.612 0.220 1.761
PR1 H312 H H 0.000 -4.052 1.677 0.833
PR1 C32 C CH2 0.000 -2.208 1.862 1.961
PR1 H321 H H 0.000 -2.384 1.765 3.034
PR1 H322 H H 0.000 -2.237 2.917 1.682
PR1 N28 N N 0.000 -0.893 1.303 1.627
PR1 C13 C CH2 0.000 0.323 1.524 2.415
PR1 H131 H H 0.000 0.228 2.455 2.978
PR1 H132 H H 0.000 1.183 1.591 1.745
PR1 C4 C CR6 0.000 0.517 0.375 3.370
PR1 C3 C CR6 0.000 -0.202 0.332 4.559
PR1 O44 O OH1 0.000 -1.077 1.325 4.857
PR1 H441 H H 0.000 -0.619 2.022 5.346
PR1 C2 C CR16 0.000 -0.025 -0.724 5.443
PR1 H21 H H 0.000 -0.585 -0.753 6.370
PR1 C5 C CR16 0.000 1.411 -0.629 3.068
PR1 H51 H H 0.000 1.977 -0.591 2.145
PR1 C6 C CR6 0.000 1.586 -1.694 3.951
PR1 C1 C CR16 0.000 0.863 -1.734 5.145
PR1 H11 H H 0.000 1.000 -2.557 5.835
PR1 C10 C C 0.000 2.541 -2.777 3.626
PR1 N12 N NH2 0.000 2.717 -3.826 4.502
PR1 H122 H H 0.000 2.196 -3.869 5.377
PR1 H121 H H 0.000 3.371 -4.578 4.292
PR1 N11 N N 0.000 3.215 -2.738 2.513
PR1 H111 H H 0.000 3.102 -2.011 1.893
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
PR1 O41 n/a C29 START
PR1 C29 O41 C30 .
PR1 C30 C29 C31 .
PR1 H301 C30 . .
PR1 N37 C30 S38 .
PR1 H371 N37 . .
PR1 S38 N37 C26 .
PR1 O39 S38 . .
PR1 O40 S38 . .
PR1 C26 S38 S27 .
PR1 C25 C26 C21 .
PR1 H251 C25 . .
PR1 C21 C25 N20 .
PR1 N20 C21 C19 .
PR1 C19 N20 C18 .
PR1 H191 C19 . .
PR1 C18 C19 C17 .
PR1 H181 C18 . .
PR1 C17 C18 H171 .
PR1 H171 C17 . .
PR1 S27 C26 C16 .
PR1 C16 S27 . .
PR1 C31 C30 C32 .
PR1 H311 C31 . .
PR1 H312 C31 . .
PR1 C32 C31 N28 .
PR1 H321 C32 . .
PR1 H322 C32 . .
PR1 N28 C32 C13 .
PR1 C13 N28 C4 .
PR1 H131 C13 . .
PR1 H132 C13 . .
PR1 C4 C13 C5 .
PR1 C3 C4 C2 .
PR1 O44 C3 H441 .
PR1 H441 O44 . .
PR1 C2 C3 H21 .
PR1 H21 C2 . .
PR1 C5 C4 C6 .
PR1 H51 C5 . .
PR1 C6 C5 C10 .
PR1 C1 C6 H11 .
PR1 H11 C1 . .
PR1 C10 C6 N11 .
PR1 N12 C10 H121 .
PR1 H122 N12 . .
PR1 H121 N12 . .
PR1 N11 C10 H111 .
PR1 H111 N11 . END
PR1 C1 C2 . ADD
PR1 C16 C17 . ADD
PR1 C16 C21 . ADD
PR1 N28 C29 . 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
PR1 C1 C2 double 1.390 0.020
PR1 C1 C6 single 1.390 0.020
PR1 H11 C1 single 1.083 0.020
PR1 C2 C3 single 1.390 0.020
PR1 H21 C2 single 1.083 0.020
PR1 C3 C4 double 1.487 0.020
PR1 O44 C3 single 1.362 0.020
PR1 C5 C4 single 1.390 0.020
PR1 C4 C13 single 1.511 0.020
PR1 C6 C5 double 1.390 0.020
PR1 H51 C5 single 1.083 0.020
PR1 C10 C6 single 1.500 0.020
PR1 N11 C10 double 1.260 0.020
PR1 N12 C10 single 1.332 0.020
PR1 H111 N11 single 0.954 0.020
PR1 H121 N12 single 1.010 0.020
PR1 H122 N12 single 1.010 0.020
PR1 C13 N28 single 1.455 0.020
PR1 H131 C13 single 1.092 0.020
PR1 H132 C13 single 1.092 0.020
PR1 H441 O44 single 0.967 0.020
PR1 C16 C17 single 1.390 0.020
PR1 C16 C21 double 1.490 0.020
PR1 C16 S27 single 1.695 0.020
PR1 C17 C18 double 1.390 0.020
PR1 H171 C17 single 1.083 0.020
PR1 C18 C19 single 1.390 0.020
PR1 H181 C18 single 1.083 0.020
PR1 C19 N20 double 1.337 0.020
PR1 H191 C19 single 1.083 0.020
PR1 N20 C21 single 1.355 0.020
PR1 C21 C25 single 1.440 0.020
PR1 C25 C26 double 1.387 0.020
PR1 H251 C25 single 1.083 0.020
PR1 S27 C26 single 1.745 0.020
PR1 C26 S38 single 1.645 0.020
PR1 N28 C29 single 1.330 0.020
PR1 N28 C32 single 1.455 0.020
PR1 C30 C29 single 1.500 0.020
PR1 C29 O41 double 1.220 0.020
PR1 C31 C30 single 1.524 0.020
PR1 N37 C30 single 1.450 0.020
PR1 H301 C30 single 1.099 0.020
PR1 C32 C31 single 1.524 0.020
PR1 H311 C31 single 1.092 0.020
PR1 H312 C31 single 1.092 0.020
PR1 H321 C32 single 1.092 0.020
PR1 H322 C32 single 1.092 0.020
PR1 S38 N37 single 1.600 0.020
PR1 H371 N37 single 1.010 0.020
PR1 O39 S38 double 1.436 0.020
PR1 O40 S38 double 1.436 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
PR1 O41 C29 C30 120.500 3.000
PR1 O41 C29 N28 123.000 3.000
PR1 C30 C29 N28 116.500 3.000
PR1 C29 C30 H301 108.810 3.000
PR1 C29 C30 N37 111.600 3.000
PR1 C29 C30 C31 109.470 3.000
PR1 H301 C30 N37 108.550 3.000
PR1 H301 C30 C31 108.340 3.000
PR1 N37 C30 C31 110.000 3.000
PR1 C30 N37 H371 118.500 3.000
PR1 C30 N37 S38 120.000 3.000
PR1 H371 N37 S38 120.000 3.000
PR1 N37 S38 O39 109.500 3.000
PR1 N37 S38 O40 109.500 3.000
PR1 N37 S38 C26 109.500 3.000
PR1 O39 S38 O40 109.500 3.000
PR1 O39 S38 C26 109.500 3.000
PR1 O40 S38 C26 109.500 3.000
PR1 S38 C26 C25 108.000 3.000
PR1 S38 C26 S27 108.000 3.000
PR1 C25 C26 S27 108.000 3.000
PR1 C26 C25 H251 126.000 3.000
PR1 C26 C25 C21 108.000 3.000
PR1 H251 C25 C21 108.000 3.000
PR1 C25 C21 N20 120.000 3.000
PR1 C25 C21 C16 120.000 3.000
PR1 N20 C21 C16 120.000 3.000
PR1 C21 N20 C19 120.000 3.000
PR1 N20 C19 H191 120.000 3.000
PR1 N20 C19 C18 120.000 3.000
PR1 H191 C19 C18 120.000 3.000
PR1 C19 C18 H181 120.000 3.000
PR1 C19 C18 C17 120.000 3.000
PR1 H181 C18 C17 120.000 3.000
PR1 C18 C17 H171 120.000 3.000
PR1 C18 C17 C16 120.000 3.000
PR1 H171 C17 C16 120.000 3.000
PR1 C26 S27 C16 98.862 3.000
PR1 S27 C16 C17 120.000 3.000
PR1 S27 C16 C21 120.000 3.000
PR1 C17 C16 C21 120.000 3.000
PR1 C30 C31 H311 109.470 3.000
PR1 C30 C31 H312 109.470 3.000
PR1 C30 C31 C32 111.000 3.000
PR1 H311 C31 H312 107.900 3.000
PR1 H311 C31 C32 109.470 3.000
PR1 H312 C31 C32 109.470 3.000
PR1 C31 C32 H321 109.470 3.000
PR1 C31 C32 H322 109.470 3.000
PR1 C31 C32 N28 105.000 3.000
PR1 H321 C32 H322 107.900 3.000
PR1 H321 C32 N28 109.470 3.000
PR1 H322 C32 N28 109.470 3.000
PR1 C32 N28 C13 120.000 3.000
PR1 C32 N28 C29 127.000 3.000
PR1 C13 N28 C29 127.000 3.000
PR1 N28 C13 H131 109.470 3.000
PR1 N28 C13 H132 109.470 3.000
PR1 N28 C13 C4 109.470 3.000
PR1 H131 C13 H132 107.900 3.000
PR1 H131 C13 C4 109.470 3.000
PR1 H132 C13 C4 109.470 3.000
PR1 C13 C4 C3 120.000 3.000
PR1 C13 C4 C5 120.000 3.000
PR1 C3 C4 C5 120.000 3.000
PR1 C4 C3 O44 120.000 3.000
PR1 C4 C3 C2 120.000 3.000
PR1 O44 C3 C2 120.000 3.000
PR1 C3 O44 H441 109.470 3.000
PR1 C3 C2 H21 120.000 3.000
PR1 C3 C2 C1 120.000 3.000
PR1 H21 C2 C1 120.000 3.000
PR1 C4 C5 H51 120.000 3.000
PR1 C4 C5 C6 120.000 3.000
PR1 H51 C5 C6 120.000 3.000
PR1 C5 C6 C1 120.000 3.000
PR1 C5 C6 C10 120.000 3.000
PR1 C1 C6 C10 120.000 3.000
PR1 C6 C1 H11 120.000 3.000
PR1 C6 C1 C2 120.000 3.000
PR1 H11 C1 C2 120.000 3.000
PR1 C6 C10 N12 120.000 3.000
PR1 C6 C10 N11 120.000 3.000
PR1 N12 C10 N11 120.000 3.000
PR1 C10 N12 H122 120.000 3.000
PR1 C10 N12 H121 120.000 3.000
PR1 H122 N12 H121 120.000 3.000
PR1 C10 N11 H111 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
PR1 var_1 O41 C29 C30 C31 150.000 20.000 3
PR1 var_2 C29 C30 N37 S38 -124.979 20.000 3
PR1 var_3 C30 N37 S38 C26 59.992 20.000 1
PR1 var_4 N37 S38 C26 S27 -89.985 20.000 1
PR1 CONST_1 S38 C26 C25 C21 180.000 0.000 0
PR1 CONST_2 C26 C25 C21 N20 180.000 0.000 0
PR1 CONST_3 C25 C21 N20 C19 180.000 0.000 0
PR1 CONST_4 C21 N20 C19 C18 0.000 0.000 0
PR1 CONST_5 N20 C19 C18 C17 0.000 0.000 0
PR1 CONST_6 C19 C18 C17 C16 0.000 0.000 0
PR1 CONST_7 S38 C26 S27 C16 180.000 0.000 0
PR1 CONST_8 C26 S27 C16 C17 180.000 0.000 0
PR1 CONST_9 S27 C16 C17 C18 180.000 0.000 0
PR1 CONST_10 S27 C16 C21 C25 0.000 0.000 0
PR1 var_5 C29 C30 C31 C32 30.000 20.000 3
PR1 var_6 C30 C31 C32 N28 -30.000 20.000 3
PR1 var_7 C31 C32 N28 C13 -150.000 20.000 1
PR1 CONST_11 C32 N28 C29 O41 180.000 0.000 0
PR1 var_8 C32 N28 C13 C4 95.466 20.000 1
PR1 var_9 N28 C13 C4 C5 100.154 20.000 2
PR1 CONST_12 C13 C4 C3 C2 180.000 0.000 0
PR1 var_10 C4 C3 O44 H441 -89.933 20.000 1
PR1 CONST_13 C4 C3 C2 C1 0.000 0.000 0
PR1 CONST_14 C13 C4 C5 C6 180.000 0.000 0
PR1 CONST_15 C4 C5 C6 C10 180.000 0.000 0
PR1 CONST_16 C5 C6 C1 C2 0.000 0.000 0
PR1 CONST_17 C6 C1 C2 C3 0.000 0.000 0
PR1 var_11 C5 C6 C10 N11 -0.237 20.000 1
PR1 CONST_18 C6 C10 N12 H121 180.000 0.000 0
PR1 CONST_19 C6 C10 N11 H111 0.000 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
PR1 chir_01 C30 C29 C31 N37 positiv
PR1 chir_02 S38 C26 N37 O39 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
PR1 plan-1 C1 0.020
PR1 plan-1 C2 0.020
PR1 plan-1 C6 0.020
PR1 plan-1 H11 0.020
PR1 plan-1 C3 0.020
PR1 plan-1 C4 0.020
PR1 plan-1 C5 0.020
PR1 plan-1 H21 0.020
PR1 plan-1 O44 0.020
PR1 plan-1 C13 0.020
PR1 plan-1 H51 0.020
PR1 plan-1 C10 0.020
PR1 plan-2 C10 0.020
PR1 plan-2 C6 0.020
PR1 plan-2 N11 0.020
PR1 plan-2 N12 0.020
PR1 plan-2 H111 0.020
PR1 plan-2 H122 0.020
PR1 plan-2 H121 0.020
PR1 plan-3 N12 0.020
PR1 plan-3 C10 0.020
PR1 plan-3 H121 0.020
PR1 plan-3 H122 0.020
PR1 plan-4 C16 0.020
PR1 plan-4 C17 0.020
PR1 plan-4 C21 0.020
PR1 plan-4 S27 0.020
PR1 plan-4 C25 0.020
PR1 plan-4 C26 0.020
PR1 plan-4 C18 0.020
PR1 plan-4 H171 0.020
PR1 plan-4 C19 0.020
PR1 plan-4 N20 0.020
PR1 plan-4 H181 0.020
PR1 plan-4 H191 0.020
PR1 plan-4 H251 0.020
PR1 plan-4 S38 0.020
PR1 plan-5 N28 0.020
PR1 plan-5 C13 0.020
PR1 plan-5 C29 0.020
PR1 plan-5 C32 0.020
PR1 plan-6 C29 0.020
PR1 plan-6 N28 0.020
PR1 plan-6 C30 0.020
PR1 plan-6 O41 0.020
PR1 plan-7 N37 0.020
PR1 plan-7 C30 0.020
PR1 plan-7 S38 0.020
PR1 plan-7 H371 0.020
# ------------------------------------------------------
|
