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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
PM4 PM4 '"S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXI' non-polymer 61 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PM4
#
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
PM4 O1 O O 0.000 0.000 0.000 0.000
PM4 C1 C C 0.000 0.233 -1.029 -0.598
PM4 C2 C CH2 0.000 1.652 -1.378 -0.970
PM4 H21 H H 0.000 1.731 -1.470 -2.056
PM4 H22 H H 0.000 1.927 -2.327 -0.505
PM4 C3 C CH2 0.000 2.594 -0.277 -0.480
PM4 H31 H H 0.000 2.513 -0.185 0.605
PM4 H32A H H 0.000 2.317 0.672 -0.946
PM4 C4 C CH2 0.000 4.033 -0.632 -0.858
PM4 H41A H H 0.000 4.112 -0.725 -1.944
PM4 H42 H H 0.000 4.307 -1.581 -0.393
PM4 C5 C CH2 0.000 4.976 0.469 -0.369
PM4 H51 H H 0.000 4.894 0.561 0.716
PM4 H52 H H 0.000 4.699 1.417 -0.836
PM4 C6 C CH3 0.000 6.415 0.115 -0.746
PM4 H63 H H 0.000 6.686 -0.805 -0.294
PM4 H62 H H 0.000 6.497 0.024 -1.800
PM4 H61 H H 0.000 7.071 0.877 -0.409
PM4 S1 S S2 0.000 -1.046 -2.085 -1.020
PM4 C43 C CH2 0.000 -2.448 -1.167 -0.335
PM4 H431 H H 0.000 -2.506 -0.185 -0.809
PM4 H432 H H 0.000 -2.311 -1.042 0.741
PM4 C42 C CH2 0.000 -3.742 -1.940 -0.599
PM4 H421 H H 0.000 -3.681 -2.922 -0.125
PM4 H422 H H 0.000 -3.877 -2.064 -1.675
PM4 N41 N NH1 0.000 -4.877 -1.197 -0.044
PM4 H41 H H 0.000 -4.723 -0.315 0.424
PM4 C39 C C 0.000 -6.126 -1.690 -0.159
PM4 O40 O O 0.000 -6.311 -2.749 -0.721
PM4 C38 C CH2 0.000 -7.293 -0.925 0.410
PM4 H381 H H 0.000 -7.351 0.056 -0.064
PM4 H382 H H 0.000 -7.155 -0.800 1.486
PM4 C37 C CH2 0.000 -8.587 -1.699 0.146
PM4 H371 H H 0.000 -8.527 -2.681 0.620
PM4 H372 H H 0.000 -8.723 -1.824 -0.930
PM4 N36 N NH1 0.000 -9.721 -0.956 0.701
PM4 H36 H H 0.000 -9.567 -0.075 1.169
PM4 C34 C C 0.000 -10.970 -1.449 0.586
PM4 O35 O O 0.000 -11.152 -2.525 0.055
PM4 C32 C CH1 0.000 -12.142 -0.664 1.117
PM4 H32 H H 0.000 -11.908 -0.295 2.126
PM4 O33 O OH1 0.000 -13.295 -1.508 1.173
PM4 H33 H H 0.000 -13.500 -1.832 0.286
PM4 C29 C CT 0.000 -12.422 0.522 0.192
PM4 C31 C CH3 0.000 -12.601 0.020 -1.241
PM4 H313 H H 0.000 -12.795 0.840 -1.883
PM4 H312 H H 0.000 -11.717 -0.472 -1.557
PM4 H311 H H 0.000 -13.414 -0.658 -1.280
PM4 C30 C CH3 0.000 -11.248 1.500 0.247
PM4 H303 H H 0.000 -11.494 2.380 -0.290
PM4 H302 H H 0.000 -11.041 1.750 1.256
PM4 H301 H H 0.000 -10.392 1.051 -0.186
PM4 C28 C CH2 0.000 -13.699 1.232 0.647
PM4 H281 H H 0.000 -13.572 1.590 1.671
PM4 H282 H H 0.000 -14.538 0.533 0.609
PM4 O27 O O2 0.000 -13.961 2.340 -0.217
PM4 P24 P P 0.000 -15.311 3.037 0.317
PM4 H24 H H 0.000 -16.401 2.261 -0.034
PM4 O26 O O 0.000 -15.251 3.165 1.791
PM4 O23 O OH1 0.000 -15.458 4.498 -0.343
PM4 H23 H H 0.000 -16.220 5.053 -0.126
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
PM4 O1 n/a C1 START
PM4 C1 O1 S1 .
PM4 C2 C1 C3 .
PM4 H21 C2 . .
PM4 H22 C2 . .
PM4 C3 C2 C4 .
PM4 H31 C3 . .
PM4 H32A C3 . .
PM4 C4 C3 C5 .
PM4 H41A C4 . .
PM4 H42 C4 . .
PM4 C5 C4 C6 .
PM4 H51 C5 . .
PM4 H52 C5 . .
PM4 C6 C5 H61 .
PM4 H63 C6 . .
PM4 H62 C6 . .
PM4 H61 C6 . .
PM4 S1 C1 C43 .
PM4 C43 S1 C42 .
PM4 H431 C43 . .
PM4 H432 C43 . .
PM4 C42 C43 N41 .
PM4 H421 C42 . .
PM4 H422 C42 . .
PM4 N41 C42 C39 .
PM4 H41 N41 . .
PM4 C39 N41 C38 .
PM4 O40 C39 . .
PM4 C38 C39 C37 .
PM4 H381 C38 . .
PM4 H382 C38 . .
PM4 C37 C38 N36 .
PM4 H371 C37 . .
PM4 H372 C37 . .
PM4 N36 C37 C34 .
PM4 H36 N36 . .
PM4 C34 N36 C32 .
PM4 O35 C34 . .
PM4 C32 C34 C29 .
PM4 H32 C32 . .
PM4 O33 C32 H33 .
PM4 H33 O33 . .
PM4 C29 C32 C28 .
PM4 C31 C29 H311 .
PM4 H313 C31 . .
PM4 H312 C31 . .
PM4 H311 C31 . .
PM4 C30 C29 H301 .
PM4 H303 C30 . .
PM4 H302 C30 . .
PM4 H301 C30 . .
PM4 C28 C29 O27 .
PM4 H281 C28 . .
PM4 H282 C28 . .
PM4 O27 C28 P24 .
PM4 P24 O27 O23 .
PM4 H24 P24 . .
PM4 O26 P24 . .
PM4 O23 P24 H23 .
PM4 H23 O23 . END
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
PM4 O23 P24 single 1.610 0.020
PM4 H23 O23 single 0.967 0.020
PM4 O26 P24 double 1.480 0.020
PM4 P24 O27 single 1.610 0.020
PM4 H24 P24 single 1.383 0.020
PM4 O27 C28 single 1.426 0.020
PM4 C28 C29 single 1.524 0.020
PM4 H281 C28 single 1.092 0.020
PM4 H282 C28 single 1.092 0.020
PM4 C30 C29 single 1.524 0.020
PM4 C31 C29 single 1.524 0.020
PM4 C29 C32 single 1.524 0.020
PM4 H301 C30 single 1.059 0.020
PM4 H302 C30 single 1.059 0.020
PM4 H303 C30 single 1.059 0.020
PM4 H311 C31 single 1.059 0.020
PM4 H312 C31 single 1.059 0.020
PM4 H313 C31 single 1.059 0.020
PM4 O33 C32 single 1.432 0.020
PM4 C32 C34 single 1.500 0.020
PM4 H32 C32 single 1.099 0.020
PM4 H33 O33 single 0.967 0.020
PM4 O35 C34 double 1.220 0.020
PM4 C34 N36 single 1.330 0.020
PM4 N36 C37 single 1.450 0.020
PM4 H36 N36 single 1.010 0.020
PM4 C37 C38 single 1.524 0.020
PM4 H371 C37 single 1.092 0.020
PM4 H372 C37 single 1.092 0.020
PM4 C38 C39 single 1.510 0.020
PM4 H381 C38 single 1.092 0.020
PM4 H382 C38 single 1.092 0.020
PM4 O40 C39 double 1.220 0.020
PM4 C39 N41 single 1.330 0.020
PM4 N41 C42 single 1.450 0.020
PM4 H41 N41 single 1.010 0.020
PM4 C42 C43 single 1.524 0.020
PM4 H421 C42 single 1.092 0.020
PM4 H422 C42 single 1.092 0.020
PM4 C43 S1 single 1.762 0.020
PM4 H431 C43 single 1.092 0.020
PM4 H432 C43 single 1.092 0.020
PM4 S1 C1 single 1.665 0.020
PM4 C1 O1 double 1.220 0.020
PM4 C2 C1 single 1.510 0.020
PM4 C3 C2 single 1.524 0.020
PM4 H21 C2 single 1.092 0.020
PM4 H22 C2 single 1.092 0.020
PM4 C4 C3 single 1.524 0.020
PM4 H31 C3 single 1.092 0.020
PM4 H32A C3 single 1.092 0.020
PM4 C5 C4 single 1.524 0.020
PM4 H41A C4 single 1.092 0.020
PM4 H42 C4 single 1.092 0.020
PM4 C6 C5 single 1.513 0.020
PM4 H51 C5 single 1.092 0.020
PM4 H52 C5 single 1.092 0.020
PM4 H61 C6 single 1.059 0.020
PM4 H62 C6 single 1.059 0.020
PM4 H63 C6 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
PM4 O1 C1 C2 120.500 3.000
PM4 O1 C1 S1 120.000 3.000
PM4 C2 C1 S1 120.000 3.000
PM4 C1 C2 H21 109.470 3.000
PM4 C1 C2 H22 109.470 3.000
PM4 C1 C2 C3 109.470 3.000
PM4 H21 C2 H22 107.900 3.000
PM4 H21 C2 C3 109.470 3.000
PM4 H22 C2 C3 109.470 3.000
PM4 C2 C3 H31 109.470 3.000
PM4 C2 C3 H32A 109.470 3.000
PM4 C2 C3 C4 111.000 3.000
PM4 H31 C3 H32A 107.900 3.000
PM4 H31 C3 C4 109.470 3.000
PM4 H32A C3 C4 109.470 3.000
PM4 C3 C4 H41A 109.470 3.000
PM4 C3 C4 H42 109.470 3.000
PM4 C3 C4 C5 111.000 3.000
PM4 H41A C4 H42 107.900 3.000
PM4 H41A C4 C5 109.470 3.000
PM4 H42 C4 C5 109.470 3.000
PM4 C4 C5 H51 109.470 3.000
PM4 C4 C5 H52 109.470 3.000
PM4 C4 C5 C6 111.000 3.000
PM4 H51 C5 H52 107.900 3.000
PM4 H51 C5 C6 109.470 3.000
PM4 H52 C5 C6 109.470 3.000
PM4 C5 C6 H63 109.470 3.000
PM4 C5 C6 H62 109.470 3.000
PM4 C5 C6 H61 109.470 3.000
PM4 H63 C6 H62 109.470 3.000
PM4 H63 C6 H61 109.470 3.000
PM4 H62 C6 H61 109.470 3.000
PM4 C1 S1 C43 99.966 3.000
PM4 S1 C43 H431 109.500 3.000
PM4 S1 C43 H432 109.500 3.000
PM4 S1 C43 C42 109.500 3.000
PM4 H431 C43 H432 107.900 3.000
PM4 H431 C43 C42 109.470 3.000
PM4 H432 C43 C42 109.470 3.000
PM4 C43 C42 H421 109.470 3.000
PM4 C43 C42 H422 109.470 3.000
PM4 C43 C42 N41 112.000 3.000
PM4 H421 C42 H422 107.900 3.000
PM4 H421 C42 N41 109.470 3.000
PM4 H422 C42 N41 109.470 3.000
PM4 C42 N41 H41 118.500 3.000
PM4 C42 N41 C39 121.500 3.000
PM4 H41 N41 C39 120.000 3.000
PM4 N41 C39 O40 123.000 3.000
PM4 N41 C39 C38 116.500 3.000
PM4 O40 C39 C38 120.500 3.000
PM4 C39 C38 H381 109.470 3.000
PM4 C39 C38 H382 109.470 3.000
PM4 C39 C38 C37 109.470 3.000
PM4 H381 C38 H382 107.900 3.000
PM4 H381 C38 C37 109.470 3.000
PM4 H382 C38 C37 109.470 3.000
PM4 C38 C37 H371 109.470 3.000
PM4 C38 C37 H372 109.470 3.000
PM4 C38 C37 N36 112.000 3.000
PM4 H371 C37 H372 107.900 3.000
PM4 H371 C37 N36 109.470 3.000
PM4 H372 C37 N36 109.470 3.000
PM4 C37 N36 H36 118.500 3.000
PM4 C37 N36 C34 121.500 3.000
PM4 H36 N36 C34 120.000 3.000
PM4 N36 C34 O35 123.000 3.000
PM4 N36 C34 C32 116.500 3.000
PM4 O35 C34 C32 120.500 3.000
PM4 C34 C32 H32 108.810 3.000
PM4 C34 C32 O33 109.470 3.000
PM4 C34 C32 C29 109.470 3.000
PM4 H32 C32 O33 109.470 3.000
PM4 H32 C32 C29 108.340 3.000
PM4 O33 C32 C29 109.470 3.000
PM4 C32 O33 H33 109.470 3.000
PM4 C32 C29 C31 111.000 3.000
PM4 C32 C29 C30 111.000 3.000
PM4 C32 C29 C28 111.000 3.000
PM4 C31 C29 C30 111.000 3.000
PM4 C31 C29 C28 111.000 3.000
PM4 C30 C29 C28 111.000 3.000
PM4 C29 C31 H313 109.470 3.000
PM4 C29 C31 H312 109.470 3.000
PM4 C29 C31 H311 109.470 3.000
PM4 H313 C31 H312 109.470 3.000
PM4 H313 C31 H311 109.470 3.000
PM4 H312 C31 H311 109.470 3.000
PM4 C29 C30 H303 109.470 3.000
PM4 C29 C30 H302 109.470 3.000
PM4 C29 C30 H301 109.470 3.000
PM4 H303 C30 H302 109.470 3.000
PM4 H303 C30 H301 109.470 3.000
PM4 H302 C30 H301 109.470 3.000
PM4 C29 C28 H281 109.470 3.000
PM4 C29 C28 H282 109.470 3.000
PM4 C29 C28 O27 109.500 3.000
PM4 H281 C28 H282 107.900 3.000
PM4 H281 C28 O27 109.470 3.000
PM4 H282 C28 O27 109.470 3.000
PM4 C28 O27 P24 120.500 3.000
PM4 O27 P24 H24 109.500 3.000
PM4 O27 P24 O26 109.500 3.000
PM4 O27 P24 O23 109.500 3.000
PM4 H24 P24 O26 109.500 3.000
PM4 H24 P24 O23 109.500 3.000
PM4 O26 P24 O23 109.500 3.000
PM4 P24 O23 H23 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
PM4 var_1 O1 C1 C2 C3 0.037 20.000 3
PM4 var_2 C1 C2 C3 C4 179.979 20.000 3
PM4 var_3 C2 C3 C4 C5 179.970 20.000 3
PM4 var_4 C3 C4 C5 C6 179.983 20.000 3
PM4 var_5 C4 C5 C6 H61 179.975 20.000 3
PM4 var_6 O1 C1 S1 C43 -0.025 20.000 1
PM4 var_7 C1 S1 C43 C42 179.992 20.000 1
PM4 var_8 S1 C43 C42 N41 179.982 20.000 3
PM4 var_9 C43 C42 N41 C39 180.000 20.000 3
PM4 CONST_1 C42 N41 C39 C38 180.000 0.000 0
PM4 var_10 N41 C39 C38 C37 -179.992 20.000 3
PM4 var_11 C39 C38 C37 N36 179.969 20.000 3
PM4 var_12 C38 C37 N36 C34 179.963 20.000 3
PM4 CONST_2 C37 N36 C34 C32 180.000 0.000 0
PM4 var_13 N36 C34 C32 C29 73.760 20.000 3
PM4 var_14 C34 C32 O33 H33 -59.996 20.000 1
PM4 var_15 C34 C32 C29 C28 174.062 20.000 1
PM4 var_16 C32 C29 C31 H311 60.015 20.000 1
PM4 var_17 C32 C29 C30 H301 67.431 20.000 1
PM4 var_18 C32 C29 C28 O27 179.992 20.000 1
PM4 var_19 C29 C28 O27 P24 179.999 20.000 1
PM4 var_20 C28 O27 P24 O23 165.003 20.000 1
PM4 var_21 O27 P24 O23 H23 -179.992 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
PM4 chir_01 C29 C28 C30 C31 positiv
PM4 chir_02 C32 C29 O33 C34 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
PM4 plan-1 C34 0.020
PM4 plan-1 C32 0.020
PM4 plan-1 O35 0.020
PM4 plan-1 N36 0.020
PM4 plan-1 H36 0.020
PM4 plan-2 N36 0.020
PM4 plan-2 C34 0.020
PM4 plan-2 C37 0.020
PM4 plan-2 H36 0.020
PM4 plan-3 C39 0.020
PM4 plan-3 C38 0.020
PM4 plan-3 O40 0.020
PM4 plan-3 N41 0.020
PM4 plan-3 H41 0.020
PM4 plan-4 N41 0.020
PM4 plan-4 C39 0.020
PM4 plan-4 C42 0.020
PM4 plan-4 H41 0.020
PM4 plan-5 C1 0.020
PM4 plan-5 S1 0.020
PM4 plan-5 O1 0.020
PM4 plan-5 C2 0.020
# ------------------------------------------------------
|
