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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
PSS PSS '(2S)-2-[(3R)-3-benzyl-2-oxopiperazin' non-polymer 45 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PSS
#
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
PSS OXT O OC -0.500 0.000 0.000 0.000
PSS C C C 0.000 -1.205 0.194 0.275
PSS O O OC -0.500 -1.729 1.305 0.039
PSS C12 C CH1 0.000 -2.026 -0.913 0.883
PSS H12 H H 0.000 -1.580 -1.215 1.841
PSS C13 C CH2 0.000 -2.052 -2.111 -0.068
PSS H13 H H 0.000 -1.028 -2.408 -0.306
PSS H13A H H 0.000 -2.573 -1.835 -0.987
PSS C14 C CH2 0.000 -2.780 -3.278 0.602
PSS H14 H H 0.000 -3.803 -2.979 0.841
PSS H14A H H 0.000 -2.258 -3.552 1.521
PSS C15 C CH2 0.000 -2.806 -4.477 -0.349
PSS H15 H H 0.000 -1.782 -4.773 -0.588
PSS H15A H H 0.000 -3.327 -4.200 -1.268
PSS C16 C CH3 0.000 -3.533 -5.645 0.321
PSS H16B H H 0.000 -4.528 -5.359 0.554
PSS H16A H H 0.000 -3.553 -6.477 -0.335
PSS H16 H H 0.000 -3.029 -5.915 1.214
PSS N N N 0.000 -3.393 -0.440 1.109
PSS C4 C C 0.000 -4.107 -0.024 0.057
PSS O1 O O 0.000 -3.609 -0.090 -1.046
PSS C3 C CH1 0.000 -5.502 0.521 0.185
PSS H3 H H 0.000 -5.475 1.616 0.100
PSS N1 N NH1 0.000 -6.070 0.147 1.487
PSS HN1 H H 0.000 -6.974 -0.282 1.622
PSS C1 C CH2 0.000 -5.129 0.490 2.567
PSS H1 H H 0.000 -5.615 0.357 3.536
PSS H1A H H 0.000 -4.807 1.528 2.461
PSS C2 C CH2 0.000 -3.915 -0.435 2.472
PSS H2A H H 0.000 -4.213 -1.447 2.753
PSS H2 H H 0.000 -3.141 -0.082 3.158
PSS C5 C CH2 0.000 -6.375 -0.053 -0.933
PSS H5 H H 0.000 -6.479 -1.131 -0.797
PSS H5A H H 0.000 -5.907 0.147 -1.899
PSS C6 C CR6 0.000 -7.736 0.594 -0.889
PSS C11 C CR16 0.000 -7.975 1.749 -1.610
PSS H11 H H 0.000 -7.184 2.192 -2.202
PSS C10 C CR16 0.000 -9.225 2.341 -1.575
PSS H10 H H 0.000 -9.415 3.241 -2.146
PSS C9 C CR16 0.000 -10.231 1.782 -0.809
PSS H9 H H 0.000 -11.209 2.246 -0.778
PSS C8 C CR16 0.000 -9.990 0.630 -0.084
PSS H8 H H 0.000 -10.779 0.193 0.516
PSS C7 C CR16 0.000 -8.742 0.036 -0.124
PSS H7 H H 0.000 -8.553 -0.866 0.445
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
PSS OXT n/a C START
PSS C OXT C12 .
PSS O C . .
PSS C12 C N .
PSS H12 C12 . .
PSS C13 C12 C14 .
PSS H13 C13 . .
PSS H13A C13 . .
PSS C14 C13 C15 .
PSS H14 C14 . .
PSS H14A C14 . .
PSS C15 C14 C16 .
PSS H15 C15 . .
PSS H15A C15 . .
PSS C16 C15 H16 .
PSS H16B C16 . .
PSS H16A C16 . .
PSS H16 C16 . .
PSS N C12 C4 .
PSS C4 N C3 .
PSS O1 C4 . .
PSS C3 C4 C5 .
PSS H3 C3 . .
PSS N1 C3 C1 .
PSS HN1 N1 . .
PSS C1 N1 C2 .
PSS H1 C1 . .
PSS H1A C1 . .
PSS C2 C1 H2 .
PSS H2A C2 . .
PSS H2 C2 . .
PSS C5 C3 C6 .
PSS H5 C5 . .
PSS H5A C5 . .
PSS C6 C5 C11 .
PSS C11 C6 C10 .
PSS H11 C11 . .
PSS C10 C11 C9 .
PSS H10 C10 . .
PSS C9 C10 C8 .
PSS H9 C9 . .
PSS C8 C9 C7 .
PSS H8 C8 . .
PSS C7 C8 H7 .
PSS H7 C7 . END
PSS N C2 . ADD
PSS C6 C7 . 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
PSS C12 C single 1.500 0.020
PSS C OXT deloc 1.250 0.020
PSS C4 N single 1.330 0.020
PSS O C deloc 1.250 0.020
PSS C1 N1 single 1.450 0.020
PSS H1 C1 single 1.092 0.020
PSS H1A C1 single 1.092 0.020
PSS N1 C3 single 1.450 0.020
PSS HN1 N1 single 1.010 0.020
PSS N C2 single 1.455 0.020
PSS C2 C1 single 1.524 0.020
PSS H2 C2 single 1.092 0.020
PSS H2A C2 single 1.092 0.020
PSS C5 C3 single 1.524 0.020
PSS H3 C3 single 1.099 0.020
PSS O1 C4 double 1.220 0.020
PSS C3 C4 single 1.500 0.020
PSS H5 C5 single 1.092 0.020
PSS H5A C5 single 1.092 0.020
PSS C6 C5 single 1.511 0.020
PSS C11 C6 single 1.390 0.020
PSS C6 C7 double 1.390 0.020
PSS H7 C7 single 1.083 0.020
PSS C7 C8 single 1.390 0.020
PSS C8 C9 double 1.390 0.020
PSS H8 C8 single 1.083 0.020
PSS C9 C10 single 1.390 0.020
PSS H9 C9 single 1.083 0.020
PSS C10 C11 double 1.390 0.020
PSS H10 C10 single 1.083 0.020
PSS H11 C11 single 1.083 0.020
PSS N C12 single 1.455 0.020
PSS C13 C12 single 1.524 0.020
PSS H12 C12 single 1.099 0.020
PSS H13 C13 single 1.092 0.020
PSS H13A C13 single 1.092 0.020
PSS C14 C13 single 1.524 0.020
PSS C15 C14 single 1.524 0.020
PSS H14 C14 single 1.092 0.020
PSS H14A C14 single 1.092 0.020
PSS C16 C15 single 1.513 0.020
PSS H15 C15 single 1.092 0.020
PSS H15A C15 single 1.092 0.020
PSS H16 C16 single 1.059 0.020
PSS H16A C16 single 1.059 0.020
PSS H16B C16 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
PSS OXT C O 123.000 3.000
PSS OXT C C12 118.500 3.000
PSS O C C12 118.500 3.000
PSS C C12 H12 108.810 3.000
PSS C C12 C13 109.470 3.000
PSS C C12 N 111.600 3.000
PSS H12 C12 C13 108.340 3.000
PSS H12 C12 N 109.470 3.000
PSS C13 C12 N 105.000 3.000
PSS C12 C13 H13 109.470 3.000
PSS C12 C13 H13A 109.470 3.000
PSS C12 C13 C14 111.000 3.000
PSS H13 C13 H13A 107.900 3.000
PSS H13 C13 C14 109.470 3.000
PSS H13A C13 C14 109.470 3.000
PSS C13 C14 H14 109.470 3.000
PSS C13 C14 H14A 109.470 3.000
PSS C13 C14 C15 111.000 3.000
PSS H14 C14 H14A 107.900 3.000
PSS H14 C14 C15 109.470 3.000
PSS H14A C14 C15 109.470 3.000
PSS C14 C15 H15 109.470 3.000
PSS C14 C15 H15A 109.470 3.000
PSS C14 C15 C16 111.000 3.000
PSS H15 C15 H15A 107.900 3.000
PSS H15 C15 C16 109.470 3.000
PSS H15A C15 C16 109.470 3.000
PSS C15 C16 H16B 109.470 3.000
PSS C15 C16 H16A 109.470 3.000
PSS C15 C16 H16 109.470 3.000
PSS H16B C16 H16A 109.470 3.000
PSS H16B C16 H16 109.470 3.000
PSS H16A C16 H16 109.470 3.000
PSS C12 N C4 121.000 3.000
PSS C12 N C2 112.000 3.000
PSS C4 N C2 127.000 3.000
PSS N C4 O1 123.000 3.000
PSS N C4 C3 116.500 3.000
PSS O1 C4 C3 120.500 3.000
PSS C4 C3 H3 108.810 3.000
PSS C4 C3 N1 111.600 3.000
PSS C4 C3 C5 109.470 3.000
PSS H3 C3 N1 108.550 3.000
PSS H3 C3 C5 108.340 3.000
PSS N1 C3 C5 110.000 3.000
PSS C3 N1 HN1 118.500 3.000
PSS C3 N1 C1 120.000 3.000
PSS HN1 N1 C1 118.500 3.000
PSS N1 C1 H1 109.470 3.000
PSS N1 C1 H1A 109.470 3.000
PSS N1 C1 C2 112.000 3.000
PSS H1 C1 H1A 107.900 3.000
PSS H1 C1 C2 109.470 3.000
PSS H1A C1 C2 109.470 3.000
PSS C1 C2 H2A 109.470 3.000
PSS C1 C2 H2 109.470 3.000
PSS C1 C2 N 105.000 3.000
PSS H2A C2 H2 107.900 3.000
PSS H2A C2 N 109.470 3.000
PSS H2 C2 N 109.470 3.000
PSS C3 C5 H5 109.470 3.000
PSS C3 C5 H5A 109.470 3.000
PSS C3 C5 C6 109.470 3.000
PSS H5 C5 H5A 107.900 3.000
PSS H5 C5 C6 109.470 3.000
PSS H5A C5 C6 109.470 3.000
PSS C5 C6 C11 120.000 3.000
PSS C5 C6 C7 120.000 3.000
PSS C11 C6 C7 120.000 3.000
PSS C6 C11 H11 120.000 3.000
PSS C6 C11 C10 120.000 3.000
PSS H11 C11 C10 120.000 3.000
PSS C11 C10 H10 120.000 3.000
PSS C11 C10 C9 120.000 3.000
PSS H10 C10 C9 120.000 3.000
PSS C10 C9 H9 120.000 3.000
PSS C10 C9 C8 120.000 3.000
PSS H9 C9 C8 120.000 3.000
PSS C9 C8 H8 120.000 3.000
PSS C9 C8 C7 120.000 3.000
PSS H8 C8 C7 120.000 3.000
PSS C8 C7 H7 120.000 3.000
PSS C8 C7 C6 120.000 3.000
PSS H7 C7 C6 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
PSS var_1 OXT C C12 N -179.993 20.000 3
PSS var_2 C C12 C13 C14 175.024 20.000 3
PSS var_3 C12 C13 C14 C15 180.000 20.000 3
PSS var_4 C13 C14 C15 C16 179.964 20.000 3
PSS var_5 C14 C15 C16 H16 -59.995 20.000 3
PSS var_6 C C12 N C4 59.973 20.000 3
PSS var_7 C12 N C2 C1 150.000 20.000 1
PSS CONST_1 C12 N C4 C3 180.000 0.000 0
PSS var_8 N C4 C3 C5 -150.000 20.000 3
PSS var_9 C4 C3 N1 C1 60.000 20.000 3
PSS var_10 C3 N1 C1 C2 -60.000 20.000 3
PSS var_11 N1 C1 C2 N 60.000 20.000 3
PSS var_12 C4 C3 C5 C6 -174.469 20.000 3
PSS var_13 C3 C5 C6 C11 89.990 20.000 2
PSS CONST_2 C5 C6 C7 C8 180.000 0.000 0
PSS CONST_3 C5 C6 C11 C10 180.000 0.000 0
PSS CONST_4 C6 C11 C10 C9 0.000 0.000 0
PSS CONST_5 C11 C10 C9 C8 0.000 0.000 0
PSS CONST_6 C10 C9 C8 C7 0.000 0.000 0
PSS CONST_7 C9 C8 C7 C6 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
PSS chir_01 C3 N1 C4 C5 negativ
PSS chir_02 C12 C N C13 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
PSS plan-1 C 0.020
PSS plan-1 O 0.020
PSS plan-1 C12 0.020
PSS plan-1 OXT 0.020
PSS plan-2 N 0.020
PSS plan-2 C2 0.020
PSS plan-2 C4 0.020
PSS plan-2 C12 0.020
PSS plan-3 N1 0.020
PSS plan-3 C1 0.020
PSS plan-3 C3 0.020
PSS plan-3 HN1 0.020
PSS plan-4 C4 0.020
PSS plan-4 N 0.020
PSS plan-4 O1 0.020
PSS plan-4 C3 0.020
PSS plan-5 C6 0.020
PSS plan-5 C5 0.020
PSS plan-5 C7 0.020
PSS plan-5 C11 0.020
PSS plan-5 C8 0.020
PSS plan-5 C9 0.020
PSS plan-5 C10 0.020
PSS plan-5 H7 0.020
PSS plan-5 H8 0.020
PSS plan-5 H9 0.020
PSS plan-5 H10 0.020
PSS plan-5 H11 0.020
# ------------------------------------------------------
|
