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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
PC5 PC5 '1,2-DI-N-PENTANOYL-SN-GLYCERO-3-DITH' non-polymer 64 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PC5
#
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
PC5 S3 S S1 0.000 0.000 0.000 0.000
PC5 P1 P P 0.000 -1.459 0.700 1.161
PC5 S2 S S1 -1.000 -1.263 2.672 1.358
PC5 O4 O O2 0.000 -1.372 0.005 2.611
PC5 C5 C CH2 0.000 0.004 0.027 2.997
PC5 H51 H H 0.000 0.352 1.061 3.041
PC5 H52 H H 0.000 0.597 -0.524 2.264
PC5 C4 C CH2 0.000 0.158 -0.623 4.373
PC5 H41 H H 0.000 -0.522 -0.143 5.080
PC5 H42 H H 0.000 1.186 -0.502 4.719
PC5 N1 N NT 1.000 -0.163 -2.053 4.278
PC5 C3 C CH3 0.000 -1.584 -2.214 3.941
PC5 H33 H H 0.000 -1.862 -3.230 4.058
PC5 H32 H H 0.000 -2.171 -1.612 4.585
PC5 H31 H H 0.000 -1.745 -1.918 2.937
PC5 C2 C CH3 0.000 0.111 -2.704 5.566
PC5 H23 H H 0.000 -0.120 -3.735 5.497
PC5 H22 H H 0.000 1.135 -2.587 5.809
PC5 H21 H H 0.000 -0.484 -2.258 6.320
PC5 C1 C CH3 0.000 0.661 -2.671 3.232
PC5 H13 H H 0.000 0.429 -3.702 3.162
PC5 H12 H H 0.000 0.463 -2.202 2.303
PC5 H11 H H 0.000 1.685 -2.556 3.475
PC5 O1 O O2 0.000 -2.885 0.367 0.490
PC5 C7 C CH2 0.000 -3.050 1.275 -0.600
PC5 H71 H H 0.000 -2.240 1.132 -1.318
PC5 H72 H H 0.000 -3.027 2.300 -0.226
PC5 C8 C CH1 0.000 -4.393 1.010 -1.284
PC5 H8 H H 0.000 -5.192 1.098 -0.535
PC5 O5 O O2 -0.500 -4.456 -0.359 -1.892
PC5 C15 C C 0.000 -5.520 -1.010 -1.997
PC5 C16 C CH2 0.000 -5.505 -2.383 -2.619
PC5 H161 H H 0.000 -4.851 -3.038 -2.040
PC5 H162 H H 0.000 -5.134 -2.314 -3.644
PC5 C17 C CH2 0.000 -6.925 -2.954 -2.627
PC5 H171 H H 0.000 -7.578 -2.298 -3.206
PC5 H172 H H 0.000 -7.295 -3.022 -1.602
PC5 C18 C CH2 0.000 -6.909 -4.348 -3.258
PC5 H181 H H 0.000 -6.255 -5.002 -2.678
PC5 H182 H H 0.000 -6.538 -4.279 -4.282
PC5 C19 C CH3 0.000 -8.329 -4.919 -3.265
PC5 H193 H H 0.000 -8.692 -4.987 -2.271
PC5 H192 H H 0.000 -8.966 -4.285 -3.828
PC5 H191 H H 0.000 -8.323 -5.885 -3.702
PC5 O8 O O -0.500 -6.595 -0.521 -1.587
PC5 C9 C CH2 0.000 -4.627 2.060 -2.372
PC5 H91 H H 0.000 -3.854 1.933 -3.133
PC5 H92 H H 0.000 -4.527 3.046 -1.914
PC5 O6 O O2 -0.500 -5.980 1.937 -3.007
PC5 C10 C C 0.000 -6.377 2.696 -3.919
PC5 O7 O O -0.500 -5.633 3.609 -4.341
PC5 C11 C CH2 0.000 -7.751 2.511 -4.509
PC5 H111 H H 0.000 -8.502 2.625 -3.724
PC5 H112 H H 0.000 -7.829 1.512 -4.943
PC5 C12 C CH2 0.000 -7.985 3.561 -5.596
PC5 H121 H H 0.000 -7.233 3.447 -6.380
PC5 H122 H H 0.000 -7.906 4.560 -5.161
PC5 C13 C CH2 0.000 -9.380 3.373 -6.195
PC5 H131 H H 0.000 -10.131 3.487 -5.411
PC5 H132 H H 0.000 -9.458 2.374 -6.629
PC5 C14 C CH3 0.000 -9.614 4.423 -7.284
PC5 H143 H H 0.000 -8.886 4.314 -8.047
PC5 H142 H H 0.000 -10.580 4.296 -7.702
PC5 H141 H H 0.000 -9.539 5.395 -6.865
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
PC5 S3 n/a P1 START
PC5 P1 S3 O1 .
PC5 S2 P1 . .
PC5 O4 P1 C5 .
PC5 C5 O4 C4 .
PC5 H51 C5 . .
PC5 H52 C5 . .
PC5 C4 C5 N1 .
PC5 H41 C4 . .
PC5 H42 C4 . .
PC5 N1 C4 C1 .
PC5 C3 N1 H31 .
PC5 H33 C3 . .
PC5 H32 C3 . .
PC5 H31 C3 . .
PC5 C2 N1 H21 .
PC5 H23 C2 . .
PC5 H22 C2 . .
PC5 H21 C2 . .
PC5 C1 N1 H11 .
PC5 H13 C1 . .
PC5 H12 C1 . .
PC5 H11 C1 . .
PC5 O1 P1 C7 .
PC5 C7 O1 C8 .
PC5 H71 C7 . .
PC5 H72 C7 . .
PC5 C8 C7 C9 .
PC5 H8 C8 . .
PC5 O5 C8 C15 .
PC5 C15 O5 O8 .
PC5 C16 C15 C17 .
PC5 H161 C16 . .
PC5 H162 C16 . .
PC5 C17 C16 C18 .
PC5 H171 C17 . .
PC5 H172 C17 . .
PC5 C18 C17 C19 .
PC5 H181 C18 . .
PC5 H182 C18 . .
PC5 C19 C18 H191 .
PC5 H193 C19 . .
PC5 H192 C19 . .
PC5 H191 C19 . .
PC5 O8 C15 . .
PC5 C9 C8 O6 .
PC5 H91 C9 . .
PC5 H92 C9 . .
PC5 O6 C9 C10 .
PC5 C10 O6 C11 .
PC5 O7 C10 . .
PC5 C11 C10 C12 .
PC5 H111 C11 . .
PC5 H112 C11 . .
PC5 C12 C11 C13 .
PC5 H121 C12 . .
PC5 H122 C12 . .
PC5 C13 C12 C14 .
PC5 H131 C13 . .
PC5 H132 C13 . .
PC5 C14 C13 H141 .
PC5 H143 C14 . .
PC5 H142 C14 . .
PC5 H141 C14 . 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
PC5 C14 C13 single 1.513 0.020
PC5 H141 C14 single 1.059 0.020
PC5 H142 C14 single 1.059 0.020
PC5 H143 C14 single 1.059 0.020
PC5 C13 C12 single 1.524 0.020
PC5 H131 C13 single 1.092 0.020
PC5 H132 C13 single 1.092 0.020
PC5 C12 C11 single 1.524 0.020
PC5 H121 C12 single 1.092 0.020
PC5 H122 C12 single 1.092 0.020
PC5 C11 C10 single 1.510 0.020
PC5 H111 C11 single 1.092 0.020
PC5 H112 C11 single 1.092 0.020
PC5 O7 C10 deloc 1.220 0.020
PC5 C10 O6 deloc 1.454 0.020
PC5 O6 C9 single 1.426 0.020
PC5 C9 C8 single 1.524 0.020
PC5 H91 C9 single 1.092 0.020
PC5 H92 C9 single 1.092 0.020
PC5 O5 C8 single 1.426 0.020
PC5 C8 C7 single 1.524 0.020
PC5 H8 C8 single 1.099 0.020
PC5 C15 O5 deloc 1.454 0.020
PC5 O8 C15 deloc 1.220 0.020
PC5 C16 C15 single 1.510 0.020
PC5 C17 C16 single 1.524 0.020
PC5 H161 C16 single 1.092 0.020
PC5 H162 C16 single 1.092 0.020
PC5 C18 C17 single 1.524 0.020
PC5 H171 C17 single 1.092 0.020
PC5 H172 C17 single 1.092 0.020
PC5 C19 C18 single 1.513 0.020
PC5 H181 C18 single 1.092 0.020
PC5 H182 C18 single 1.092 0.020
PC5 H191 C19 single 1.059 0.020
PC5 H192 C19 single 1.059 0.020
PC5 H193 C19 single 1.059 0.020
PC5 C7 O1 single 1.426 0.020
PC5 H71 C7 single 1.092 0.020
PC5 H72 C7 single 1.092 0.020
PC5 O1 P1 single 1.610 0.020
PC5 S2 P1 single 1.950 0.020
PC5 P1 S3 double 1.950 0.020
PC5 O4 P1 single 1.610 0.020
PC5 C5 O4 single 1.426 0.020
PC5 C4 C5 single 1.524 0.020
PC5 H51 C5 single 1.092 0.020
PC5 H52 C5 single 1.092 0.020
PC5 N1 C4 single 1.469 0.020
PC5 H41 C4 single 1.092 0.020
PC5 H42 C4 single 1.092 0.020
PC5 C1 N1 single 1.469 0.020
PC5 C2 N1 single 1.469 0.020
PC5 C3 N1 single 1.469 0.020
PC5 H11 C1 single 1.059 0.020
PC5 H12 C1 single 1.059 0.020
PC5 H13 C1 single 1.059 0.020
PC5 H21 C2 single 1.059 0.020
PC5 H22 C2 single 1.059 0.020
PC5 H23 C2 single 1.059 0.020
PC5 H31 C3 single 1.059 0.020
PC5 H32 C3 single 1.059 0.020
PC5 H33 C3 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
PC5 S3 P1 S2 109.500 3.000
PC5 S3 P1 O4 109.500 3.000
PC5 S3 P1 O1 109.500 3.000
PC5 S2 P1 O4 109.500 3.000
PC5 S2 P1 O1 109.500 3.000
PC5 O4 P1 O1 102.600 3.000
PC5 P1 O4 C5 120.500 3.000
PC5 O4 C5 H51 109.470 3.000
PC5 O4 C5 H52 109.470 3.000
PC5 O4 C5 C4 109.470 3.000
PC5 H51 C5 H52 107.900 3.000
PC5 H51 C5 C4 109.470 3.000
PC5 H52 C5 C4 109.470 3.000
PC5 C5 C4 H41 109.470 3.000
PC5 C5 C4 H42 109.470 3.000
PC5 C5 C4 N1 109.470 3.000
PC5 H41 C4 H42 107.900 3.000
PC5 H41 C4 N1 109.470 3.000
PC5 H42 C4 N1 109.470 3.000
PC5 C4 N1 C3 109.470 3.000
PC5 C4 N1 C2 109.470 3.000
PC5 C4 N1 C1 109.470 3.000
PC5 C3 N1 C2 109.470 3.000
PC5 C3 N1 C1 109.470 3.000
PC5 C2 N1 C1 109.470 3.000
PC5 N1 C3 H33 109.470 3.000
PC5 N1 C3 H32 109.470 3.000
PC5 N1 C3 H31 109.470 3.000
PC5 H33 C3 H32 109.470 3.000
PC5 H33 C3 H31 109.470 3.000
PC5 H32 C3 H31 109.470 3.000
PC5 N1 C2 H23 109.470 3.000
PC5 N1 C2 H22 109.470 3.000
PC5 N1 C2 H21 109.470 3.000
PC5 H23 C2 H22 109.470 3.000
PC5 H23 C2 H21 109.470 3.000
PC5 H22 C2 H21 109.470 3.000
PC5 N1 C1 H13 109.470 3.000
PC5 N1 C1 H12 109.470 3.000
PC5 N1 C1 H11 109.470 3.000
PC5 H13 C1 H12 109.470 3.000
PC5 H13 C1 H11 109.470 3.000
PC5 H12 C1 H11 109.470 3.000
PC5 P1 O1 C7 120.500 3.000
PC5 O1 C7 H71 109.470 3.000
PC5 O1 C7 H72 109.470 3.000
PC5 O1 C7 C8 109.470 3.000
PC5 H71 C7 H72 107.900 3.000
PC5 H71 C7 C8 109.470 3.000
PC5 H72 C7 C8 109.470 3.000
PC5 C7 C8 H8 108.340 3.000
PC5 C7 C8 O5 109.470 3.000
PC5 C7 C8 C9 109.470 3.000
PC5 H8 C8 O5 109.470 3.000
PC5 H8 C8 C9 108.340 3.000
PC5 O5 C8 C9 109.470 3.000
PC5 C8 O5 C15 111.800 3.000
PC5 O5 C15 C16 120.000 3.000
PC5 O5 C15 O8 119.000 3.000
PC5 C16 C15 O8 120.500 3.000
PC5 C15 C16 H161 109.470 3.000
PC5 C15 C16 H162 109.470 3.000
PC5 C15 C16 C17 109.470 3.000
PC5 H161 C16 H162 107.900 3.000
PC5 H161 C16 C17 109.470 3.000
PC5 H162 C16 C17 109.470 3.000
PC5 C16 C17 H171 109.470 3.000
PC5 C16 C17 H172 109.470 3.000
PC5 C16 C17 C18 111.000 3.000
PC5 H171 C17 H172 107.900 3.000
PC5 H171 C17 C18 109.470 3.000
PC5 H172 C17 C18 109.470 3.000
PC5 C17 C18 H181 109.470 3.000
PC5 C17 C18 H182 109.470 3.000
PC5 C17 C18 C19 111.000 3.000
PC5 H181 C18 H182 107.900 3.000
PC5 H181 C18 C19 109.470 3.000
PC5 H182 C18 C19 109.470 3.000
PC5 C18 C19 H193 109.470 3.000
PC5 C18 C19 H192 109.470 3.000
PC5 C18 C19 H191 109.470 3.000
PC5 H193 C19 H192 109.470 3.000
PC5 H193 C19 H191 109.470 3.000
PC5 H192 C19 H191 109.470 3.000
PC5 C8 C9 H91 109.470 3.000
PC5 C8 C9 H92 109.470 3.000
PC5 C8 C9 O6 109.470 3.000
PC5 H91 C9 H92 107.900 3.000
PC5 H91 C9 O6 109.470 3.000
PC5 H92 C9 O6 109.470 3.000
PC5 C9 O6 C10 120.000 3.000
PC5 O6 C10 O7 119.000 3.000
PC5 O6 C10 C11 120.000 3.000
PC5 O7 C10 C11 120.500 3.000
PC5 C10 C11 H111 109.470 3.000
PC5 C10 C11 H112 109.470 3.000
PC5 C10 C11 C12 109.470 3.000
PC5 H111 C11 H112 107.900 3.000
PC5 H111 C11 C12 109.470 3.000
PC5 H112 C11 C12 109.470 3.000
PC5 C11 C12 H121 109.470 3.000
PC5 C11 C12 H122 109.470 3.000
PC5 C11 C12 C13 111.000 3.000
PC5 H121 C12 H122 107.900 3.000
PC5 H121 C12 C13 109.470 3.000
PC5 H122 C12 C13 109.470 3.000
PC5 C12 C13 H131 109.470 3.000
PC5 C12 C13 H132 109.470 3.000
PC5 C12 C13 C14 111.000 3.000
PC5 H131 C13 H132 107.900 3.000
PC5 H131 C13 C14 109.470 3.000
PC5 H132 C13 C14 109.470 3.000
PC5 C13 C14 H143 109.470 3.000
PC5 C13 C14 H142 109.470 3.000
PC5 C13 C14 H141 109.470 3.000
PC5 H143 C14 H142 109.470 3.000
PC5 H143 C14 H141 109.470 3.000
PC5 H142 C14 H141 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
PC5 var_1 S3 P1 O4 C5 44.990 20.000 1
PC5 var_2 P1 O4 C5 C4 -179.945 20.000 1
PC5 var_3 O4 C5 C4 N1 66.485 20.000 3
PC5 var_4 C5 C4 N1 C1 54.428 20.000 1
PC5 var_5 C4 N1 C3 H31 71.001 20.000 1
PC5 var_6 C4 N1 C2 H21 60.035 20.000 1
PC5 var_7 C4 N1 C1 H11 60.070 20.000 1
PC5 var_8 S3 P1 O1 C7 -75.055 20.000 1
PC5 var_9 P1 O1 C7 C8 -179.993 20.000 1
PC5 var_10 O1 C7 C8 C9 175.019 20.000 3
PC5 var_11 C7 C8 O5 C15 149.382 20.000 1
PC5 var_12 C8 O5 C15 O8 0.057 20.000 1
PC5 var_13 O5 C15 C16 C17 -179.972 20.000 3
PC5 var_14 C15 C16 C17 C18 -179.990 20.000 3
PC5 var_15 C16 C17 C18 C19 180.000 20.000 3
PC5 var_16 C17 C18 C19 H191 179.989 20.000 3
PC5 var_17 C7 C8 C9 O6 -174.986 20.000 3
PC5 var_18 C8 C9 O6 C10 179.990 20.000 1
PC5 var_19 C9 O6 C10 C11 179.997 20.000 1
PC5 var_20 O6 C10 C11 C12 -179.993 20.000 3
PC5 var_21 C10 C11 C12 C13 179.992 20.000 3
PC5 var_22 C11 C12 C13 C14 -179.961 20.000 3
PC5 var_23 C12 C13 C14 H141 -60.010 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
PC5 chir_01 C8 C9 O5 C7 negativ
PC5 chir_02 N1 C4 C1 C2 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
PC5 plan-1 C10 0.020
PC5 plan-1 C11 0.020
PC5 plan-1 O7 0.020
PC5 plan-1 O6 0.020
PC5 plan-2 C15 0.020
PC5 plan-2 O5 0.020
PC5 plan-2 O8 0.020
PC5 plan-2 C16 0.020
# ------------------------------------------------------
|
