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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
PR2 PR2 '"THIENO[3,2-B]PYRIDINE-2-SULFONIC AC' non-polymer 46 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PR2
#
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
PR2 O41 O O 0.000 0.000 0.000 0.000
PR2 C29 C C 0.000 0.391 -1.049 -0.464
PR2 C30 C CH1 0.000 0.401 -2.372 0.271
PR2 H301 H H 0.000 0.794 -2.242 1.289
PR2 N37 N NH1 0.000 -0.944 -2.947 0.312
PR2 H371 H H 0.000 -1.436 -3.143 -0.548
PR2 S38 S ST 0.000 -1.660 -3.276 1.768
PR2 O39 O OS 0.000 -2.997 -3.650 1.465
PR2 O40 O OS 0.000 -0.726 -4.071 2.487
PR2 C26 C CR5 0.000 -1.777 -1.757 2.654
PR2 C25 C CR15 0.000 -2.777 -0.863 2.641
PR2 H251 H H 0.000 -3.654 -1.033 2.029
PR2 C21 C CR56 0.000 -2.673 0.335 3.457
PR2 N20 N NRD6 0.000 -3.560 1.342 3.587
PR2 C19 C CR16 0.000 -3.341 2.377 4.358
PR2 H191 H H 0.000 -4.095 3.153 4.419
PR2 C18 C CR16 0.000 -2.178 2.513 5.101
PR2 H181 H H 0.000 -2.022 3.380 5.731
PR2 C17 C CR16 0.000 -1.219 1.515 5.019
PR2 H171 H H 0.000 -0.297 1.580 5.582
PR2 S27 S S2 0.000 -0.592 -1.039 3.774
PR2 C16 C CR56 0.000 -1.474 0.437 4.198
PR2 C31 C CH2 0.000 1.349 -3.263 -0.564
PR2 H311 H H 0.000 1.018 -4.302 -0.626
PR2 H312 H H 0.000 2.384 -3.232 -0.217
PR2 C32 C CH2 0.000 1.252 -2.604 -1.959
PR2 H321 H H 0.000 0.490 -3.087 -2.574
PR2 H322 H H 0.000 2.211 -2.633 -2.480
PR2 N28 N N 0.000 0.871 -1.209 -1.709
PR2 C1 C CH2 0.000 1.007 -0.127 -2.687
PR2 H11 H H 0.000 1.852 -0.336 -3.346
PR2 H12 H H 0.000 1.179 0.816 -2.164
PR2 C28 C CR5 0.000 -0.256 -0.028 -3.503
PR2 C27 C CR15 0.000 -0.485 -0.685 -4.653
PR2 H271 H H 0.000 0.192 -1.367 -5.152
PR2 C2 C CR56 0.000 -1.820 -0.304 -5.103
PR2 N29 N NR15 0.000 -1.334 0.748 -3.186
PR2 H29 H H 0.000 -1.406 1.357 -2.346
PR2 C5 C CR56 0.000 -2.312 0.604 -4.143
PR2 C6 C CR16 0.000 -3.580 1.139 -4.326
PR2 H61 H H 0.000 -3.979 1.839 -3.602
PR2 N5 N NRD6 0.000 -4.299 0.798 -5.376
PR2 C4 C CR16 0.000 -3.864 -0.051 -6.292
PR2 H41 H H 0.000 -4.500 -0.294 -7.134
PR2 C3 C CR16 0.000 -2.629 -0.627 -6.196
PR2 H31 H H 0.000 -2.284 -1.321 -6.953
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
PR2 O41 n/a C29 START
PR2 C29 O41 C30 .
PR2 C30 C29 C31 .
PR2 H301 C30 . .
PR2 N37 C30 S38 .
PR2 H371 N37 . .
PR2 S38 N37 C26 .
PR2 O39 S38 . .
PR2 O40 S38 . .
PR2 C26 S38 S27 .
PR2 C25 C26 C21 .
PR2 H251 C25 . .
PR2 C21 C25 N20 .
PR2 N20 C21 C19 .
PR2 C19 N20 C18 .
PR2 H191 C19 . .
PR2 C18 C19 C17 .
PR2 H181 C18 . .
PR2 C17 C18 H171 .
PR2 H171 C17 . .
PR2 S27 C26 C16 .
PR2 C16 S27 . .
PR2 C31 C30 C32 .
PR2 H311 C31 . .
PR2 H312 C31 . .
PR2 C32 C31 N28 .
PR2 H321 C32 . .
PR2 H322 C32 . .
PR2 N28 C32 C1 .
PR2 C1 N28 C28 .
PR2 H11 C1 . .
PR2 H12 C1 . .
PR2 C28 C1 N29 .
PR2 C27 C28 C2 .
PR2 H271 C27 . .
PR2 C2 C27 . .
PR2 N29 C28 C5 .
PR2 H29 N29 . .
PR2 C5 N29 C6 .
PR2 C6 C5 N5 .
PR2 H61 C6 . .
PR2 N5 C6 C4 .
PR2 C4 N5 C3 .
PR2 H41 C4 . .
PR2 C3 C4 H31 .
PR2 H31 C3 . END
PR2 C16 C17 . ADD
PR2 C16 C21 . ADD
PR2 N28 C29 . ADD
PR2 C5 C2 . ADD
PR2 C2 C3 . 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
PR2 C16 C17 single 1.390 0.020
PR2 C16 C21 double 1.490 0.020
PR2 C16 S27 single 1.695 0.020
PR2 C17 C18 double 1.390 0.020
PR2 H171 C17 single 1.083 0.020
PR2 C18 C19 single 1.390 0.020
PR2 H181 C18 single 1.083 0.020
PR2 C19 N20 double 1.337 0.020
PR2 H191 C19 single 1.083 0.020
PR2 N20 C21 single 1.355 0.020
PR2 C21 C25 single 1.440 0.020
PR2 C25 C26 double 1.387 0.020
PR2 H251 C25 single 1.083 0.020
PR2 S27 C26 single 1.745 0.020
PR2 C26 S38 single 1.645 0.020
PR2 N28 C29 single 1.330 0.020
PR2 N28 C32 single 1.455 0.020
PR2 C1 N28 single 1.455 0.020
PR2 C30 C29 single 1.500 0.020
PR2 C29 O41 double 1.220 0.020
PR2 C31 C30 single 1.524 0.020
PR2 N37 C30 single 1.450 0.020
PR2 H301 C30 single 1.099 0.020
PR2 C32 C31 single 1.524 0.020
PR2 H311 C31 single 1.092 0.020
PR2 H312 C31 single 1.092 0.020
PR2 H321 C32 single 1.092 0.020
PR2 H322 C32 single 1.092 0.020
PR2 S38 N37 single 1.600 0.020
PR2 H371 N37 single 1.010 0.020
PR2 O39 S38 double 1.436 0.020
PR2 O40 S38 double 1.436 0.020
PR2 C28 C1 single 1.510 0.020
PR2 H11 C1 single 1.092 0.020
PR2 H12 C1 single 1.092 0.020
PR2 C5 C2 double 1.490 0.020
PR2 C6 C5 single 1.390 0.020
PR2 C5 N29 single 1.340 0.020
PR2 C2 C3 single 1.390 0.020
PR2 C2 C27 single 1.440 0.020
PR2 C3 C4 double 1.390 0.020
PR2 H31 C3 single 1.083 0.020
PR2 C4 N5 single 1.337 0.020
PR2 H41 C4 single 1.083 0.020
PR2 N5 C6 double 1.337 0.020
PR2 H61 C6 single 1.083 0.020
PR2 C27 C28 double 1.387 0.020
PR2 H271 C27 single 1.083 0.020
PR2 N29 C28 single 1.340 0.020
PR2 H29 N29 single 1.040 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
PR2 O41 C29 C30 120.500 3.000
PR2 O41 C29 N28 123.000 3.000
PR2 C30 C29 N28 116.500 3.000
PR2 C29 C30 H301 108.810 3.000
PR2 C29 C30 N37 111.600 3.000
PR2 C29 C30 C31 109.470 3.000
PR2 H301 C30 N37 108.550 3.000
PR2 H301 C30 C31 108.340 3.000
PR2 N37 C30 C31 110.000 3.000
PR2 C30 N37 H371 118.500 3.000
PR2 C30 N37 S38 120.000 3.000
PR2 H371 N37 S38 120.000 3.000
PR2 N37 S38 O39 109.500 3.000
PR2 N37 S38 O40 109.500 3.000
PR2 N37 S38 C26 109.500 3.000
PR2 O39 S38 O40 109.500 3.000
PR2 O39 S38 C26 109.500 3.000
PR2 O40 S38 C26 109.500 3.000
PR2 S38 C26 C25 108.000 3.000
PR2 S38 C26 S27 108.000 3.000
PR2 C25 C26 S27 108.000 3.000
PR2 C26 C25 H251 126.000 3.000
PR2 C26 C25 C21 108.000 3.000
PR2 H251 C25 C21 108.000 3.000
PR2 C25 C21 N20 120.000 3.000
PR2 C25 C21 C16 120.000 3.000
PR2 N20 C21 C16 120.000 3.000
PR2 C21 N20 C19 120.000 3.000
PR2 N20 C19 H191 120.000 3.000
PR2 N20 C19 C18 120.000 3.000
PR2 H191 C19 C18 120.000 3.000
PR2 C19 C18 H181 120.000 3.000
PR2 C19 C18 C17 120.000 3.000
PR2 H181 C18 C17 120.000 3.000
PR2 C18 C17 H171 120.000 3.000
PR2 C18 C17 C16 120.000 3.000
PR2 H171 C17 C16 120.000 3.000
PR2 C26 S27 C16 98.919 3.000
PR2 S27 C16 C17 120.000 3.000
PR2 S27 C16 C21 120.000 3.000
PR2 C17 C16 C21 120.000 3.000
PR2 C30 C31 H311 109.470 3.000
PR2 C30 C31 H312 109.470 3.000
PR2 C30 C31 C32 111.000 3.000
PR2 H311 C31 H312 107.900 3.000
PR2 H311 C31 C32 109.470 3.000
PR2 H312 C31 C32 109.470 3.000
PR2 C31 C32 H321 109.470 3.000
PR2 C31 C32 H322 109.470 3.000
PR2 C31 C32 N28 105.000 3.000
PR2 H321 C32 H322 107.900 3.000
PR2 H321 C32 N28 109.470 3.000
PR2 H322 C32 N28 109.470 3.000
PR2 C32 N28 C1 120.000 3.000
PR2 C32 N28 C29 127.000 3.000
PR2 C1 N28 C29 127.000 3.000
PR2 N28 C1 H11 109.470 3.000
PR2 N28 C1 H12 109.470 3.000
PR2 N28 C1 C28 109.500 3.000
PR2 H11 C1 H12 107.900 3.000
PR2 H11 C1 C28 109.470 3.000
PR2 H12 C1 C28 109.470 3.000
PR2 C1 C28 C27 126.000 3.000
PR2 C1 C28 N29 126.000 3.000
PR2 C27 C28 N29 108.000 3.000
PR2 C28 C27 H271 126.000 3.000
PR2 C28 C27 C2 108.000 3.000
PR2 H271 C27 C2 108.000 3.000
PR2 C27 C2 C5 120.000 3.000
PR2 C27 C2 C3 126.000 3.000
PR2 C5 C2 C3 120.000 3.000
PR2 C28 N29 H29 126.000 3.000
PR2 C28 N29 C5 108.000 3.000
PR2 H29 N29 C5 126.000 3.000
PR2 N29 C5 C6 132.000 3.000
PR2 N29 C5 C2 108.000 3.000
PR2 C6 C5 C2 120.000 3.000
PR2 C5 C6 H61 120.000 3.000
PR2 C5 C6 N5 120.000 3.000
PR2 H61 C6 N5 120.000 3.000
PR2 C6 N5 C4 120.000 3.000
PR2 N5 C4 H41 120.000 3.000
PR2 N5 C4 C3 120.000 3.000
PR2 H41 C4 C3 120.000 3.000
PR2 C4 C3 H31 120.000 3.000
PR2 C4 C3 C2 120.000 3.000
PR2 H31 C3 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
PR2 var_1 O41 C29 C30 C31 -150.000 20.000 3
PR2 var_2 C29 C30 N37 S38 -121.380 20.000 3
PR2 var_3 C30 N37 S38 C26 59.968 20.000 1
PR2 var_4 N37 S38 C26 S27 -89.964 20.000 1
PR2 CONST_1 S38 C26 C25 C21 180.000 0.000 0
PR2 CONST_2 C26 C25 C21 N20 180.000 0.000 0
PR2 CONST_3 C25 C21 N20 C19 180.000 0.000 0
PR2 CONST_4 C21 N20 C19 C18 0.000 0.000 0
PR2 CONST_5 N20 C19 C18 C17 0.000 0.000 0
PR2 CONST_6 C19 C18 C17 C16 0.000 0.000 0
PR2 CONST_7 S38 C26 S27 C16 180.000 0.000 0
PR2 CONST_8 C26 S27 C16 C17 180.000 0.000 0
PR2 CONST_9 S27 C16 C17 C18 180.000 0.000 0
PR2 CONST_10 S27 C16 C21 C25 0.000 0.000 0
PR2 var_5 C29 C30 C31 C32 -30.000 20.000 3
PR2 var_6 C30 C31 C32 N28 30.000 20.000 3
PR2 var_7 C31 C32 N28 C1 150.000 20.000 1
PR2 CONST_11 C32 N28 C29 O41 180.000 0.000 0
PR2 var_8 C32 N28 C1 C28 90.013 20.000 1
PR2 var_9 N28 C1 C28 N29 90.060 20.000 2
PR2 CONST_12 C1 C28 C27 C2 180.000 0.000 0
PR2 CONST_13 C28 C27 C2 C5 0.000 0.000 0
PR2 CONST_14 C27 C2 C3 C4 180.000 0.000 0
PR2 CONST_15 C1 C28 N29 C5 180.000 0.000 0
PR2 CONST_16 C28 N29 C5 C6 180.000 0.000 0
PR2 CONST_17 N29 C5 C2 C27 0.000 0.000 0
PR2 CONST_18 N29 C5 C6 N5 180.000 0.000 0
PR2 CONST_19 C5 C6 N5 C4 0.000 0.000 0
PR2 CONST_20 C6 N5 C4 C3 0.000 0.000 0
PR2 CONST_21 N5 C4 C3 C2 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
PR2 chir_01 C30 C29 C31 N37 positiv
PR2 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
PR2 plan-1 C16 0.020
PR2 plan-1 C17 0.020
PR2 plan-1 C21 0.020
PR2 plan-1 S27 0.020
PR2 plan-1 C25 0.020
PR2 plan-1 C26 0.020
PR2 plan-1 C18 0.020
PR2 plan-1 H171 0.020
PR2 plan-1 C19 0.020
PR2 plan-1 N20 0.020
PR2 plan-1 H181 0.020
PR2 plan-1 H191 0.020
PR2 plan-1 H251 0.020
PR2 plan-1 S38 0.020
PR2 plan-2 N28 0.020
PR2 plan-2 C29 0.020
PR2 plan-2 C32 0.020
PR2 plan-2 C1 0.020
PR2 plan-3 C29 0.020
PR2 plan-3 N28 0.020
PR2 plan-3 C30 0.020
PR2 plan-3 O41 0.020
PR2 plan-4 N37 0.020
PR2 plan-4 C30 0.020
PR2 plan-4 S38 0.020
PR2 plan-4 H371 0.020
PR2 plan-5 C5 0.020
PR2 plan-5 C2 0.020
PR2 plan-5 C6 0.020
PR2 plan-5 N29 0.020
PR2 plan-5 C27 0.020
PR2 plan-5 C28 0.020
PR2 plan-5 C3 0.020
PR2 plan-5 C4 0.020
PR2 plan-5 H31 0.020
PR2 plan-5 N5 0.020
PR2 plan-5 H41 0.020
PR2 plan-5 H61 0.020
PR2 plan-5 H271 0.020
PR2 plan-5 C1 0.020
PR2 plan-5 H29 0.020
# ------------------------------------------------------
|
