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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
P10 P10 '"[1-(3-HYDROXY-2-OXO-1-PHENETHYL-PRO' non-polymer 64 35 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P10
#
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
P10 O36 O O 0.000 0.000 0.000 0.000
P10 C35 C C 0.000 -0.364 1.142 0.202
P10 O37 O O2 0.000 0.525 2.152 0.140
P10 C38 C CH2 0.000 1.917 1.878 -0.169
P10 H381 H H 0.000 1.984 1.404 -1.151
P10 H382 H H 0.000 2.332 1.207 0.586
P10 C39 C CR6 0.000 2.694 3.168 -0.178
P10 C44 C CR16 0.000 2.827 3.897 -1.344
P10 H44 H H 0.000 2.373 3.533 -2.258
P10 N43 N NRD6 0.000 3.501 5.030 -1.358
P10 C42 C CR16 0.000 4.080 5.507 -0.273
P10 H42 H H 0.000 4.628 6.439 -0.324
P10 C41 C CR16 0.000 3.994 4.829 0.929
P10 H41 H H 0.000 4.471 5.225 1.817
P10 C40 C CR16 0.000 3.288 3.637 0.984
P10 H40 H H 0.000 3.203 3.085 1.913
P10 N34 N NH1 0.000 -1.655 1.397 0.489
P10 H34 H H 0.000 -1.957 2.346 0.658
P10 C26 C CH1 0.000 -2.621 0.298 0.557
P10 H26 H H 0.000 -2.362 -0.464 -0.191
P10 C27 C CH2 0.000 -2.587 -0.326 1.954
P10 H271 H H 0.000 -3.369 -1.084 2.033
P10 H272 H H 0.000 -2.758 0.450 2.703
P10 C28 C CR6 0.000 -1.241 -0.963 2.186
P10 C33 C CR16 0.000 -1.036 -2.288 1.849
P10 H33 H H 0.000 -1.843 -2.869 1.420
P10 C32 C CR16 0.000 0.200 -2.871 2.057
P10 H32 H H 0.000 0.364 -3.907 1.786
P10 C31 C CR16 0.000 1.228 -2.132 2.613
P10 H31 H H 0.000 2.195 -2.589 2.780
P10 C30 C CR16 0.000 1.021 -0.809 2.957
P10 H30 H H 0.000 1.826 -0.231 3.393
P10 C29 C CR16 0.000 -0.213 -0.224 2.743
P10 H29 H H 0.000 -0.376 0.812 3.012
P10 C24 C C 0.000 -4.004 0.826 0.277
P10 O25 O O 0.000 -4.167 2.006 0.044
P10 N23 N NH1 0.000 -5.060 -0.011 0.287
P10 H23 H H 0.000 -4.925 -0.993 0.481
P10 C14 C CH1 0.000 -6.405 0.503 0.015
P10 H14 H H 0.000 -6.345 1.309 -0.731
P10 C12 C C 0.000 -7.004 1.042 1.288
P10 O13 O O 0.000 -6.508 0.765 2.353
P10 C2 C CH2 0.000 -8.224 1.926 1.232
P10 H021 H H 0.000 -9.046 1.381 0.762
P10 H022 H H 0.000 -8.000 2.820 0.648
P10 O1 O OH1 0.000 -8.599 2.303 2.559
P10 H01 H H 0.000 -9.381 2.871 2.522
P10 C15 C CH2 0.000 -7.284 -0.626 -0.525
P10 H151 H H 0.000 -8.308 -0.265 -0.643
P10 H152 H H 0.000 -7.272 -1.462 0.177
P10 C16 C CH2 0.000 -6.746 -1.089 -1.881
P10 H161 H H 0.000 -5.721 -1.447 -1.761
P10 H162 H H 0.000 -6.758 -0.251 -2.581
P10 C17 C CR6 0.000 -7.611 -2.202 -2.412
P10 C22 C CR16 0.000 -7.309 -3.516 -2.110
P10 H22 H H 0.000 -6.448 -3.746 -1.493
P10 C21 C CR16 0.000 -8.105 -4.538 -2.594
P10 H21 H H 0.000 -7.872 -5.567 -2.352
P10 C20 C CR16 0.000 -9.198 -4.245 -3.387
P10 H20 H H 0.000 -9.820 -5.045 -3.769
P10 C19 C CR16 0.000 -9.497 -2.930 -3.694
P10 H19 H H 0.000 -10.354 -2.700 -4.315
P10 C18 C CR16 0.000 -8.703 -1.909 -3.207
P10 H18 H H 0.000 -8.937 -0.880 -3.447
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
P10 O36 n/a C35 START
P10 C35 O36 N34 .
P10 O37 C35 C38 .
P10 C38 O37 C39 .
P10 H381 C38 . .
P10 H382 C38 . .
P10 C39 C38 C44 .
P10 C44 C39 N43 .
P10 H44 C44 . .
P10 N43 C44 C42 .
P10 C42 N43 C41 .
P10 H42 C42 . .
P10 C41 C42 C40 .
P10 H41 C41 . .
P10 C40 C41 H40 .
P10 H40 C40 . .
P10 N34 C35 C26 .
P10 H34 N34 . .
P10 C26 N34 C24 .
P10 H26 C26 . .
P10 C27 C26 C28 .
P10 H271 C27 . .
P10 H272 C27 . .
P10 C28 C27 C33 .
P10 C33 C28 C32 .
P10 H33 C33 . .
P10 C32 C33 C31 .
P10 H32 C32 . .
P10 C31 C32 C30 .
P10 H31 C31 . .
P10 C30 C31 C29 .
P10 H30 C30 . .
P10 C29 C30 H29 .
P10 H29 C29 . .
P10 C24 C26 N23 .
P10 O25 C24 . .
P10 N23 C24 C14 .
P10 H23 N23 . .
P10 C14 N23 C15 .
P10 H14 C14 . .
P10 C12 C14 C2 .
P10 O13 C12 . .
P10 C2 C12 O1 .
P10 H021 C2 . .
P10 H022 C2 . .
P10 O1 C2 H01 .
P10 H01 O1 . .
P10 C15 C14 C16 .
P10 H151 C15 . .
P10 H152 C15 . .
P10 C16 C15 C17 .
P10 H161 C16 . .
P10 H162 C16 . .
P10 C17 C16 C22 .
P10 C22 C17 C21 .
P10 H22 C22 . .
P10 C21 C22 C20 .
P10 H21 C21 . .
P10 C20 C21 C19 .
P10 H20 C20 . .
P10 C19 C20 C18 .
P10 H19 C19 . .
P10 C18 C19 H18 .
P10 H18 C18 . END
P10 C17 C18 . ADD
P10 C28 C29 . ADD
P10 C39 C40 . 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
P10 C2 C12 single 1.510 0.020
P10 O13 C12 double 1.220 0.020
P10 C12 C14 single 1.500 0.020
P10 O1 C2 single 1.432 0.020
P10 H021 C2 single 1.092 0.020
P10 H022 C2 single 1.092 0.020
P10 H01 O1 single 0.967 0.020
P10 C15 C14 single 1.524 0.020
P10 C14 N23 single 1.450 0.020
P10 H14 C14 single 1.099 0.020
P10 C16 C15 single 1.524 0.020
P10 H151 C15 single 1.092 0.020
P10 H152 C15 single 1.092 0.020
P10 C17 C16 single 1.511 0.020
P10 H161 C16 single 1.092 0.020
P10 H162 C16 single 1.092 0.020
P10 C17 C18 double 1.390 0.020
P10 C22 C17 single 1.390 0.020
P10 C18 C19 single 1.390 0.020
P10 H18 C18 single 1.083 0.020
P10 C19 C20 double 1.390 0.020
P10 H19 C19 single 1.083 0.020
P10 C20 C21 single 1.390 0.020
P10 H20 C20 single 1.083 0.020
P10 C21 C22 double 1.390 0.020
P10 H21 C21 single 1.083 0.020
P10 H22 C22 single 1.083 0.020
P10 N23 C24 single 1.330 0.020
P10 H23 N23 single 1.010 0.020
P10 O25 C24 double 1.220 0.020
P10 C24 C26 single 1.500 0.020
P10 C27 C26 single 1.524 0.020
P10 C26 N34 single 1.450 0.020
P10 H26 C26 single 1.099 0.020
P10 C28 C27 single 1.511 0.020
P10 H271 C27 single 1.092 0.020
P10 H272 C27 single 1.092 0.020
P10 C28 C29 double 1.390 0.020
P10 C33 C28 single 1.390 0.020
P10 C29 C30 single 1.390 0.020
P10 H29 C29 single 1.083 0.020
P10 C30 C31 double 1.390 0.020
P10 H30 C30 single 1.083 0.020
P10 C31 C32 single 1.390 0.020
P10 H31 C31 single 1.083 0.020
P10 C32 C33 double 1.390 0.020
P10 H32 C32 single 1.083 0.020
P10 H33 C33 single 1.083 0.020
P10 N34 C35 single 1.330 0.020
P10 H34 N34 single 1.010 0.020
P10 C35 O36 double 1.220 0.020
P10 O37 C35 single 1.454 0.020
P10 C38 O37 single 1.426 0.020
P10 C39 C38 single 1.511 0.020
P10 H381 C38 single 1.092 0.020
P10 H382 C38 single 1.092 0.020
P10 C39 C40 double 1.390 0.020
P10 C44 C39 single 1.390 0.020
P10 C40 C41 single 1.390 0.020
P10 H40 C40 single 1.083 0.020
P10 C41 C42 double 1.390 0.020
P10 H41 C41 single 1.083 0.020
P10 C42 N43 single 1.337 0.020
P10 H42 C42 single 1.083 0.020
P10 N43 C44 double 1.337 0.020
P10 H44 C44 single 1.083 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
P10 O36 C35 O37 119.000 3.000
P10 O36 C35 N34 123.000 3.000
P10 O37 C35 N34 118.000 3.000
P10 C35 O37 C38 120.000 3.000
P10 O37 C38 H381 109.470 3.000
P10 O37 C38 H382 109.470 3.000
P10 O37 C38 C39 109.470 3.000
P10 H381 C38 H382 107.900 3.000
P10 H381 C38 C39 109.470 3.000
P10 H382 C38 C39 109.470 3.000
P10 C38 C39 C44 120.000 3.000
P10 C38 C39 C40 120.000 3.000
P10 C44 C39 C40 120.000 3.000
P10 C39 C44 H44 120.000 3.000
P10 C39 C44 N43 120.000 3.000
P10 H44 C44 N43 120.000 3.000
P10 C44 N43 C42 120.000 3.000
P10 N43 C42 H42 120.000 3.000
P10 N43 C42 C41 120.000 3.000
P10 H42 C42 C41 120.000 3.000
P10 C42 C41 H41 120.000 3.000
P10 C42 C41 C40 120.000 3.000
P10 H41 C41 C40 120.000 3.000
P10 C41 C40 H40 120.000 3.000
P10 C41 C40 C39 120.000 3.000
P10 H40 C40 C39 120.000 3.000
P10 C35 N34 H34 120.000 3.000
P10 C35 N34 C26 121.500 3.000
P10 H34 N34 C26 118.500 3.000
P10 N34 C26 H26 108.550 3.000
P10 N34 C26 C27 110.000 3.000
P10 N34 C26 C24 111.600 3.000
P10 H26 C26 C27 108.340 3.000
P10 H26 C26 C24 108.810 3.000
P10 C27 C26 C24 109.470 3.000
P10 C26 C27 H271 109.470 3.000
P10 C26 C27 H272 109.470 3.000
P10 C26 C27 C28 109.470 3.000
P10 H271 C27 H272 107.900 3.000
P10 H271 C27 C28 109.470 3.000
P10 H272 C27 C28 109.470 3.000
P10 C27 C28 C33 120.000 3.000
P10 C27 C28 C29 120.000 3.000
P10 C33 C28 C29 120.000 3.000
P10 C28 C33 H33 120.000 3.000
P10 C28 C33 C32 120.000 3.000
P10 H33 C33 C32 120.000 3.000
P10 C33 C32 H32 120.000 3.000
P10 C33 C32 C31 120.000 3.000
P10 H32 C32 C31 120.000 3.000
P10 C32 C31 H31 120.000 3.000
P10 C32 C31 C30 120.000 3.000
P10 H31 C31 C30 120.000 3.000
P10 C31 C30 H30 120.000 3.000
P10 C31 C30 C29 120.000 3.000
P10 H30 C30 C29 120.000 3.000
P10 C30 C29 H29 120.000 3.000
P10 C30 C29 C28 120.000 3.000
P10 H29 C29 C28 120.000 3.000
P10 C26 C24 O25 120.500 3.000
P10 C26 C24 N23 116.500 3.000
P10 O25 C24 N23 123.000 3.000
P10 C24 N23 H23 120.000 3.000
P10 C24 N23 C14 121.500 3.000
P10 H23 N23 C14 118.500 3.000
P10 N23 C14 H14 108.550 3.000
P10 N23 C14 C12 111.600 3.000
P10 N23 C14 C15 110.000 3.000
P10 H14 C14 C12 108.810 3.000
P10 H14 C14 C15 108.340 3.000
P10 C12 C14 C15 109.470 3.000
P10 C14 C12 O13 120.500 3.000
P10 C14 C12 C2 120.000 3.000
P10 O13 C12 C2 120.500 3.000
P10 C12 C2 H021 109.470 3.000
P10 C12 C2 H022 109.470 3.000
P10 C12 C2 O1 109.500 3.000
P10 H021 C2 H022 107.900 3.000
P10 H021 C2 O1 109.470 3.000
P10 H022 C2 O1 109.470 3.000
P10 C2 O1 H01 109.470 3.000
P10 C14 C15 H151 109.470 3.000
P10 C14 C15 H152 109.470 3.000
P10 C14 C15 C16 111.000 3.000
P10 H151 C15 H152 107.900 3.000
P10 H151 C15 C16 109.470 3.000
P10 H152 C15 C16 109.470 3.000
P10 C15 C16 H161 109.470 3.000
P10 C15 C16 H162 109.470 3.000
P10 C15 C16 C17 109.470 3.000
P10 H161 C16 H162 107.900 3.000
P10 H161 C16 C17 109.470 3.000
P10 H162 C16 C17 109.470 3.000
P10 C16 C17 C22 120.000 3.000
P10 C16 C17 C18 120.000 3.000
P10 C22 C17 C18 120.000 3.000
P10 C17 C22 H22 120.000 3.000
P10 C17 C22 C21 120.000 3.000
P10 H22 C22 C21 120.000 3.000
P10 C22 C21 H21 120.000 3.000
P10 C22 C21 C20 120.000 3.000
P10 H21 C21 C20 120.000 3.000
P10 C21 C20 H20 120.000 3.000
P10 C21 C20 C19 120.000 3.000
P10 H20 C20 C19 120.000 3.000
P10 C20 C19 H19 120.000 3.000
P10 C20 C19 C18 120.000 3.000
P10 H19 C19 C18 120.000 3.000
P10 C19 C18 H18 120.000 3.000
P10 C19 C18 C17 120.000 3.000
P10 H18 C18 C17 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
P10 var_1 O36 C35 O37 C38 0.065 20.000 1
P10 var_2 C35 O37 C38 C39 179.968 20.000 1
P10 var_3 O37 C38 C39 C44 -90.280 20.000 2
P10 CONST_1 C38 C39 C40 C41 180.000 0.000 0
P10 CONST_2 C38 C39 C44 N43 180.000 0.000 0
P10 CONST_3 C39 C44 N43 C42 0.000 0.000 0
P10 CONST_4 C44 N43 C42 C41 0.000 0.000 0
P10 CONST_5 N43 C42 C41 C40 0.000 0.000 0
P10 CONST_6 C42 C41 C40 C39 0.000 0.000 0
P10 CONST_7 O36 C35 N34 C26 0.000 0.000 0
P10 var_4 C35 N34 C26 C24 -154.975 20.000 3
P10 var_5 N34 C26 C27 C28 -64.984 20.000 3
P10 var_6 C26 C27 C28 C33 -90.330 20.000 2
P10 CONST_8 C27 C28 C29 C30 180.000 0.000 0
P10 CONST_9 C27 C28 C33 C32 180.000 0.000 0
P10 CONST_10 C28 C33 C32 C31 0.000 0.000 0
P10 CONST_11 C33 C32 C31 C30 0.000 0.000 0
P10 CONST_12 C32 C31 C30 C29 0.000 0.000 0
P10 CONST_13 C31 C30 C29 C28 0.000 0.000 0
P10 var_7 N34 C26 C24 N23 -179.997 20.000 3
P10 CONST_14 C26 C24 N23 C14 180.000 0.000 0
P10 var_8 C24 N23 C14 C15 154.971 20.000 3
P10 var_9 N23 C14 C12 C2 165.031 20.000 3
P10 var_10 C14 C12 C2 O1 179.940 20.000 3
P10 var_11 C12 C2 O1 H01 179.939 20.000 1
P10 var_12 N23 C14 C15 C16 -64.982 20.000 3
P10 var_13 C14 C15 C16 C17 179.943 20.000 3
P10 var_14 C15 C16 C17 C22 -90.219 20.000 2
P10 CONST_15 C16 C17 C18 C19 180.000 0.000 0
P10 CONST_16 C16 C17 C22 C21 180.000 0.000 0
P10 CONST_17 C17 C22 C21 C20 0.000 0.000 0
P10 CONST_18 C22 C21 C20 C19 0.000 0.000 0
P10 CONST_19 C21 C20 C19 C18 0.000 0.000 0
P10 CONST_20 C20 C19 C18 C17 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
P10 chir_01 C14 C12 C15 N23 positiv
P10 chir_02 C26 C24 C27 N34 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
P10 plan-1 C12 0.020
P10 plan-1 C2 0.020
P10 plan-1 O13 0.020
P10 plan-1 C14 0.020
P10 plan-2 C17 0.020
P10 plan-2 C16 0.020
P10 plan-2 C18 0.020
P10 plan-2 C22 0.020
P10 plan-2 C19 0.020
P10 plan-2 C20 0.020
P10 plan-2 C21 0.020
P10 plan-2 H18 0.020
P10 plan-2 H19 0.020
P10 plan-2 H20 0.020
P10 plan-2 H21 0.020
P10 plan-2 H22 0.020
P10 plan-3 N23 0.020
P10 plan-3 C14 0.020
P10 plan-3 C24 0.020
P10 plan-3 H23 0.020
P10 plan-4 C24 0.020
P10 plan-4 N23 0.020
P10 plan-4 O25 0.020
P10 plan-4 C26 0.020
P10 plan-4 H23 0.020
P10 plan-5 C28 0.020
P10 plan-5 C27 0.020
P10 plan-5 C29 0.020
P10 plan-5 C33 0.020
P10 plan-5 C30 0.020
P10 plan-5 C31 0.020
P10 plan-5 C32 0.020
P10 plan-5 H29 0.020
P10 plan-5 H30 0.020
P10 plan-5 H31 0.020
P10 plan-5 H32 0.020
P10 plan-5 H33 0.020
P10 plan-6 N34 0.020
P10 plan-6 C26 0.020
P10 plan-6 C35 0.020
P10 plan-6 H34 0.020
P10 plan-7 C35 0.020
P10 plan-7 N34 0.020
P10 plan-7 O36 0.020
P10 plan-7 O37 0.020
P10 plan-7 H34 0.020
P10 plan-8 C39 0.020
P10 plan-8 C38 0.020
P10 plan-8 C40 0.020
P10 plan-8 C44 0.020
P10 plan-8 C41 0.020
P10 plan-8 C42 0.020
P10 plan-8 N43 0.020
P10 plan-8 H40 0.020
P10 plan-8 H41 0.020
P10 plan-8 H42 0.020
P10 plan-8 H44 0.020
# ------------------------------------------------------
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