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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
3TP 3TP '(2S,3S)-3-{3-[4-(METHYLSULFONYL)PHEN' non-polymer 48 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3TP
#
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
3TP O36 O OS 0.000 0.000 0.000 0.000
3TP S34 S ST 0.000 -1.149 0.562 -0.695
3TP O35 O OS 0.000 -1.303 2.007 -0.785
3TP C37 C CH3 0.000 -1.123 -0.089 -2.350
3TP H373 H H 0.000 -0.953 0.690 -3.060
3TP H372 H H 0.000 -0.347 -0.814 -2.460
3TP H371 H H 0.000 -2.053 -0.558 -2.587
3TP C28 C CR6 0.000 -2.609 -0.092 0.005
3TP C27 C CR16 0.000 -2.575 -1.316 0.674
3TP H27 H H 0.000 -1.643 -1.861 0.758
3TP C26 C CR16 0.000 -3.741 -1.838 1.233
3TP H26 H H 0.000 -3.714 -2.788 1.752
3TP C29 C CR16 0.000 -3.810 0.610 -0.103
3TP H29 H H 0.000 -3.837 1.560 -0.622
3TP C30 C CR16 0.000 -4.975 0.088 0.456
3TP H30 H H 0.000 -5.907 0.634 0.372
3TP C25 C CR6 0.000 -4.943 -1.136 1.125
3TP C22 C CR5 0.000 -6.142 -1.674 1.699
3TP N21 N NRD5 0.000 -7.335 -1.016 1.613
3TP N23 N NRD5 0.000 -6.169 -2.841 2.350
3TP O24 O O2 0.000 -7.513 -2.953 2.724
3TP C20 C CR5 0.000 -8.075 -1.842 2.241
3TP C1 C CH1 0.000 -9.568 -1.721 2.521
3TP H1 H H 0.000 -9.879 -2.621 3.069
3TP C44 C CH3 0.000 -9.828 -0.510 3.430
3TP H443 H H 0.000 -10.371 -0.818 4.287
3TP H442 H H 0.000 -8.905 -0.087 3.732
3TP H441 H H 0.000 -10.390 0.217 2.901
3TP C2 C CH1 0.000 -10.394 -1.659 1.216
3TP H2 H H 0.000 -10.096 -0.773 0.637
3TP N6 N NH2 0.000 -11.834 -1.623 1.448
3TP HN62 H H 0.000 -12.288 -0.753 1.692
3TP HN61 H H 0.000 -12.382 -2.469 1.365
3TP C3 C C 0.000 -10.171 -2.897 0.385
3TP O5 O O 0.000 -10.412 -4.012 0.850
3TP N4 N N 0.000 -9.682 -2.679 -0.890
3TP C10 C CH2 0.000 -9.408 -3.769 -1.814
3TP H10A H H 0.000 -10.243 -4.470 -1.876
3TP H10 H H 0.000 -8.498 -4.311 -1.545
3TP C13 C CH2 0.000 -9.380 -1.388 -1.500
3TP H13 H H 0.000 -8.746 -0.772 -0.859
3TP H13A H H 0.000 -10.286 -0.834 -1.753
3TP C12 C CH2 0.000 -8.626 -1.738 -2.775
3TP H12 H H 0.000 -7.551 -1.842 -2.611
3TP H12A H H 0.000 -8.803 -1.020 -3.578
3TP C11 C CH2 0.000 -9.214 -3.089 -3.161
3TP H11A H H 0.000 -8.536 -3.683 -3.776
3TP H11 H H 0.000 -10.178 -2.999 -3.666
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
3TP O36 n/a S34 START
3TP S34 O36 C28 .
3TP O35 S34 . .
3TP C37 S34 H371 .
3TP H373 C37 . .
3TP H372 C37 . .
3TP H371 C37 . .
3TP C28 S34 C29 .
3TP C27 C28 C26 .
3TP H27 C27 . .
3TP C26 C27 H26 .
3TP H26 C26 . .
3TP C29 C28 C30 .
3TP H29 C29 . .
3TP C30 C29 C25 .
3TP H30 C30 . .
3TP C25 C30 C22 .
3TP C22 C25 N23 .
3TP N21 C22 . .
3TP N23 C22 O24 .
3TP O24 N23 C20 .
3TP C20 O24 C1 .
3TP C1 C20 C2 .
3TP H1 C1 . .
3TP C44 C1 H441 .
3TP H443 C44 . .
3TP H442 C44 . .
3TP H441 C44 . .
3TP C2 C1 C3 .
3TP H2 C2 . .
3TP N6 C2 HN61 .
3TP HN62 N6 . .
3TP HN61 N6 . .
3TP C3 C2 N4 .
3TP O5 C3 . .
3TP N4 C3 C13 .
3TP C10 N4 H10 .
3TP H10A C10 . .
3TP H10 C10 . .
3TP C13 N4 C12 .
3TP H13 C13 . .
3TP H13A C13 . .
3TP C12 C13 C11 .
3TP H12 C12 . .
3TP H12A C12 . .
3TP C11 C12 H11 .
3TP H11A C11 . .
3TP H11 C11 . END
3TP C10 C11 . ADD
3TP C20 N21 . ADD
3TP C25 C26 . 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
3TP C3 C2 single 1.500 0.020
3TP C2 C1 single 1.524 0.020
3TP N6 C2 single 1.450 0.020
3TP H2 C2 single 1.099 0.020
3TP O5 C3 double 1.220 0.020
3TP N4 C3 single 1.330 0.020
3TP C10 C11 single 1.524 0.020
3TP C10 N4 single 1.455 0.020
3TP H10 C10 single 1.092 0.020
3TP C11 C12 single 1.524 0.020
3TP H11 C11 single 1.092 0.020
3TP C12 C13 single 1.524 0.020
3TP H12 C12 single 1.092 0.020
3TP C13 N4 single 1.455 0.020
3TP H13 C13 single 1.092 0.020
3TP C1 C20 single 1.480 0.020
3TP C20 N21 double 1.350 0.020
3TP C20 O24 single 1.370 0.020
3TP C22 C25 single 1.490 0.020
3TP N21 C22 single 1.350 0.020
3TP N23 C22 double 1.350 0.020
3TP C25 C26 single 1.390 0.020
3TP C25 C30 double 1.390 0.020
3TP C26 C27 double 1.390 0.020
3TP H26 C26 single 1.083 0.020
3TP C27 C28 single 1.390 0.020
3TP H27 C27 single 1.083 0.020
3TP C30 C29 single 1.390 0.020
3TP C29 C28 double 1.390 0.020
3TP H29 C29 single 1.083 0.020
3TP H30 C30 single 1.083 0.020
3TP C44 C1 single 1.524 0.020
3TP H1 C1 single 1.099 0.020
3TP HN61 N6 single 1.010 0.020
3TP HN62 N6 single 1.010 0.020
3TP O24 N23 single 1.337 0.020
3TP C28 S34 single 1.595 0.020
3TP O35 S34 double 1.436 0.020
3TP S34 O36 double 1.436 0.020
3TP C37 S34 single 1.662 0.020
3TP H371 C37 single 1.059 0.020
3TP H372 C37 single 1.059 0.020
3TP H373 C37 single 1.059 0.020
3TP H441 C44 single 1.059 0.020
3TP H442 C44 single 1.059 0.020
3TP H443 C44 single 1.059 0.020
3TP H10A C10 single 1.092 0.020
3TP H11A C11 single 1.092 0.020
3TP H12A C12 single 1.092 0.020
3TP H13A C13 single 1.092 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
3TP O36 S34 O35 109.500 3.000
3TP O36 S34 C37 109.500 3.000
3TP O36 S34 C28 109.500 3.000
3TP O35 S34 C37 109.500 3.000
3TP O35 S34 C28 109.500 3.000
3TP C37 S34 C28 109.500 3.000
3TP S34 C37 H373 109.500 3.000
3TP S34 C37 H372 109.500 3.000
3TP S34 C37 H371 109.500 3.000
3TP H373 C37 H372 109.470 3.000
3TP H373 C37 H371 109.470 3.000
3TP H372 C37 H371 109.470 3.000
3TP S34 C28 C27 120.000 3.000
3TP S34 C28 C29 120.000 3.000
3TP C27 C28 C29 120.000 3.000
3TP C28 C27 H27 120.000 3.000
3TP C28 C27 C26 120.000 3.000
3TP H27 C27 C26 120.000 3.000
3TP C27 C26 H26 120.000 3.000
3TP C27 C26 C25 120.000 3.000
3TP H26 C26 C25 120.000 3.000
3TP C28 C29 H29 120.000 3.000
3TP C28 C29 C30 120.000 3.000
3TP H29 C29 C30 120.000 3.000
3TP C29 C30 H30 120.000 3.000
3TP C29 C30 C25 120.000 3.000
3TP H30 C30 C25 120.000 3.000
3TP C30 C25 C22 120.000 3.000
3TP C30 C25 C26 120.000 3.000
3TP C22 C25 C26 120.000 3.000
3TP C25 C22 N21 126.000 3.000
3TP C25 C22 N23 126.000 3.000
3TP N21 C22 N23 108.000 3.000
3TP C22 N21 C20 108.000 3.000
3TP C22 N23 O24 108.000 3.000
3TP N23 O24 C20 120.000 3.000
3TP O24 C20 C1 108.000 3.000
3TP O24 C20 N21 108.000 3.000
3TP C1 C20 N21 126.000 3.000
3TP C20 C1 H1 109.470 3.000
3TP C20 C1 C44 109.470 3.000
3TP C20 C1 C2 109.470 3.000
3TP H1 C1 C44 108.340 3.000
3TP H1 C1 C2 108.340 3.000
3TP C44 C1 C2 111.000 3.000
3TP C1 C44 H443 109.470 3.000
3TP C1 C44 H442 109.470 3.000
3TP C1 C44 H441 109.470 3.000
3TP H443 C44 H442 109.470 3.000
3TP H443 C44 H441 109.470 3.000
3TP H442 C44 H441 109.470 3.000
3TP C1 C2 H2 108.340 3.000
3TP C1 C2 N6 109.470 3.000
3TP C1 C2 C3 109.470 3.000
3TP H2 C2 N6 109.470 3.000
3TP H2 C2 C3 108.810 3.000
3TP N6 C2 C3 109.470 3.000
3TP C2 N6 HN62 120.000 3.000
3TP C2 N6 HN61 120.000 3.000
3TP HN62 N6 HN61 120.000 3.000
3TP C2 C3 O5 120.500 3.000
3TP C2 C3 N4 116.500 3.000
3TP O5 C3 N4 123.000 3.000
3TP C3 N4 C10 127.000 3.000
3TP C3 N4 C13 127.000 3.000
3TP C10 N4 C13 120.000 3.000
3TP N4 C10 H10A 109.470 3.000
3TP N4 C10 H10 109.470 3.000
3TP N4 C10 C11 105.000 3.000
3TP H10A C10 H10 107.900 3.000
3TP H10A C10 C11 109.470 3.000
3TP H10 C10 C11 109.470 3.000
3TP N4 C13 H13 109.470 3.000
3TP N4 C13 H13A 109.470 3.000
3TP N4 C13 C12 105.000 3.000
3TP H13 C13 H13A 107.900 3.000
3TP H13 C13 C12 109.470 3.000
3TP H13A C13 C12 109.470 3.000
3TP C13 C12 H12 109.470 3.000
3TP C13 C12 H12A 109.470 3.000
3TP C13 C12 C11 111.000 3.000
3TP H12 C12 H12A 107.900 3.000
3TP H12 C12 C11 109.470 3.000
3TP H12A C12 C11 109.470 3.000
3TP C12 C11 H11A 109.470 3.000
3TP C12 C11 H11 109.470 3.000
3TP C12 C11 C10 111.000 3.000
3TP H11A C11 H11 107.900 3.000
3TP H11A C11 C10 109.470 3.000
3TP H11 C11 C10 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
3TP var_1 O36 S34 C37 H371 125.557 20.000 1
3TP var_2 O36 S34 C28 C29 156.051 20.000 1
3TP CONST_1 S34 C28 C27 C26 180.000 0.000 0
3TP CONST_2 C28 C27 C26 C25 0.000 0.000 0
3TP CONST_3 S34 C28 C29 C30 180.000 0.000 0
3TP CONST_4 C28 C29 C30 C25 0.000 0.000 0
3TP CONST_5 C29 C30 C25 C22 180.000 0.000 0
3TP CONST_6 C30 C25 C26 C27 0.000 0.000 0
3TP var_3 C30 C25 C22 N23 179.956 20.000 1
3TP CONST_7 C25 C22 N21 C20 180.000 0.000 0
3TP CONST_8 C25 C22 N23 O24 180.000 0.000 0
3TP CONST_9 C22 N23 O24 C20 0.000 0.000 0
3TP CONST_10 N23 O24 C20 C1 180.000 0.000 0
3TP CONST_11 O24 C20 N21 C22 0.000 0.000 0
3TP var_4 O24 C20 C1 C2 -119.010 20.000 1
3TP var_5 C20 C1 C44 H441 114.621 20.000 3
3TP var_6 C20 C1 C2 C3 59.362 20.000 3
3TP var_7 C1 C2 N6 HN61 -99.209 20.000 1
3TP var_8 C1 C2 C3 N4 -121.774 20.000 3
3TP CONST_12 C2 C3 N4 C13 0.000 0.000 0
3TP var_9 C3 N4 C10 C11 180.000 20.000 1
3TP var_10 N4 C10 C11 C12 30.000 20.000 3
3TP var_11 C3 N4 C13 C12 180.000 20.000 1
3TP var_12 N4 C13 C12 C11 30.000 20.000 3
3TP var_13 C13 C12 C11 C10 -30.000 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
3TP chir_01 C2 C3 C1 N6 positiv
3TP chir_02 C1 C2 C20 C44 negativ
3TP chir_03 S34 C28 O35 O36 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
3TP plan-1 C3 0.020
3TP plan-1 C2 0.020
3TP plan-1 O5 0.020
3TP plan-1 N4 0.020
3TP plan-2 C20 0.020
3TP plan-2 C1 0.020
3TP plan-2 N21 0.020
3TP plan-2 O24 0.020
3TP plan-2 C22 0.020
3TP plan-2 N23 0.020
3TP plan-2 C25 0.020
3TP plan-3 C25 0.020
3TP plan-3 C22 0.020
3TP plan-3 C26 0.020
3TP plan-3 C30 0.020
3TP plan-3 C27 0.020
3TP plan-3 C29 0.020
3TP plan-3 C28 0.020
3TP plan-3 H26 0.020
3TP plan-3 H27 0.020
3TP plan-3 H29 0.020
3TP plan-3 H30 0.020
3TP plan-3 S34 0.020
3TP plan-4 N4 0.020
3TP plan-4 C3 0.020
3TP plan-4 C10 0.020
3TP plan-4 C13 0.020
3TP plan-5 N6 0.020
3TP plan-5 C2 0.020
3TP plan-5 HN61 0.020
3TP plan-5 HN62 0.020
# ------------------------------------------------------
|
