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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
PDM PDM '4-[4-(2,5-DIOXO-PYRROLIDIN-1-YL)-PHE' non-polymer 36 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PDM
#
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
PDM OP5 O OC -0.500 0.000 0.000 0.000
PDM C10 C C 0.000 -0.508 -0.211 -1.124
PDM OP4 O OC -0.500 0.216 -0.573 -2.078
PDM CP9 C CH2 0.000 -1.990 -0.031 -1.327
PDM HP91 H H 0.000 -2.430 -0.977 -1.650
PDM HP92 H H 0.000 -2.162 0.729 -2.091
PDM CP8 C CH2 0.000 -2.636 0.410 -0.013
PDM HP81 H H 0.000 -2.193 1.355 0.310
PDM HP82 H H 0.000 -2.462 -0.352 0.751
PDM CP7 C CH1 0.000 -4.140 0.594 -0.219
PDM HP7 H H 0.000 -4.584 -0.358 -0.543
PDM OP3 O OH1 0.000 -4.366 1.588 -1.218
PDM HP3O H H 0.000 -3.976 2.425 -0.933
PDM NP2 N NH1 0.000 -4.758 1.016 1.040
PDM HP2N H H 0.000 -4.228 1.562 1.704
PDM CP4 C CR6 0.000 -6.082 0.665 1.322
PDM CP3 C CR16 0.000 -6.667 1.066 2.515
PDM HP3 H H 0.000 -6.098 1.650 3.228
PDM CP2 C CR16 0.000 -7.974 0.720 2.793
PDM HP2 H H 0.000 -8.431 1.034 3.723
PDM CP5 C CR16 0.000 -6.812 -0.080 0.406
PDM HP5 H H 0.000 -6.358 -0.385 -0.529
PDM CP6 C CR16 0.000 -8.117 -0.432 0.688
PDM HP6 H H 0.000 -8.684 -1.021 -0.022
PDM CP1 C CR6 0.000 -8.703 -0.031 1.880
PDM NP1 N N 0.000 -10.031 -0.382 2.164
PDM C14 C C 0.000 -10.437 -0.761 3.382
PDM OP2 O O 0.000 -9.730 -0.840 4.364
PDM C13 C CH2 0.000 -11.919 -1.065 3.342
PDM H131 H H 0.000 -12.495 -0.404 3.992
PDM H132 H H 0.000 -12.136 -2.104 3.597
PDM C12 C CH2 0.000 -12.301 -0.804 1.872
PDM H121 H H 0.000 -13.038 -0.005 1.771
PDM H122 H H 0.000 -12.671 -1.703 1.374
PDM C11 C C 0.000 -10.996 -0.374 1.236
PDM OP1 O O 0.000 -10.848 -0.072 0.072
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
PDM OP5 n/a C10 START
PDM C10 OP5 CP9 .
PDM OP4 C10 . .
PDM CP9 C10 CP8 .
PDM HP91 CP9 . .
PDM HP92 CP9 . .
PDM CP8 CP9 CP7 .
PDM HP81 CP8 . .
PDM HP82 CP8 . .
PDM CP7 CP8 NP2 .
PDM HP7 CP7 . .
PDM OP3 CP7 HP3O .
PDM HP3O OP3 . .
PDM NP2 CP7 CP4 .
PDM HP2N NP2 . .
PDM CP4 NP2 CP5 .
PDM CP3 CP4 CP2 .
PDM HP3 CP3 . .
PDM CP2 CP3 HP2 .
PDM HP2 CP2 . .
PDM CP5 CP4 CP6 .
PDM HP5 CP5 . .
PDM CP6 CP5 CP1 .
PDM HP6 CP6 . .
PDM CP1 CP6 NP1 .
PDM NP1 CP1 C14 .
PDM C14 NP1 C13 .
PDM OP2 C14 . .
PDM C13 C14 C12 .
PDM H131 C13 . .
PDM H132 C13 . .
PDM C12 C13 C11 .
PDM H121 C12 . .
PDM H122 C12 . .
PDM C11 C12 OP1 .
PDM OP1 C11 . END
PDM CP1 CP2 . ADD
PDM C11 NP1 . 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
PDM CP1 CP2 double 1.390 0.020
PDM CP1 CP6 single 1.390 0.020
PDM NP1 CP1 single 1.400 0.020
PDM CP2 CP3 single 1.390 0.020
PDM HP2 CP2 single 1.083 0.020
PDM CP3 CP4 double 1.390 0.020
PDM HP3 CP3 single 1.083 0.020
PDM CP5 CP4 single 1.390 0.020
PDM CP4 NP2 single 1.350 0.020
PDM CP6 CP5 double 1.390 0.020
PDM HP5 CP5 single 1.083 0.020
PDM HP6 CP6 single 1.083 0.020
PDM CP7 CP8 single 1.524 0.020
PDM NP2 CP7 single 1.450 0.020
PDM OP3 CP7 single 1.432 0.020
PDM HP7 CP7 single 1.099 0.020
PDM CP8 CP9 single 1.524 0.020
PDM HP81 CP8 single 1.092 0.020
PDM HP82 CP8 single 1.092 0.020
PDM CP9 C10 single 1.510 0.020
PDM HP91 CP9 single 1.092 0.020
PDM HP92 CP9 single 1.092 0.020
PDM OP4 C10 deloc 1.250 0.020
PDM C10 OP5 deloc 1.250 0.020
PDM C11 NP1 single 1.330 0.020
PDM OP1 C11 double 1.220 0.020
PDM C11 C12 single 1.510 0.020
PDM C14 NP1 single 1.330 0.020
PDM HP2N NP2 single 1.010 0.020
PDM OP2 C14 double 1.220 0.020
PDM HP3O OP3 single 0.967 0.020
PDM C12 C13 single 1.524 0.020
PDM H121 C12 single 1.092 0.020
PDM H122 C12 single 1.092 0.020
PDM C13 C14 single 1.510 0.020
PDM H131 C13 single 1.092 0.020
PDM H132 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
PDM OP5 C10 OP4 123.000 3.000
PDM OP5 C10 CP9 118.500 3.000
PDM OP4 C10 CP9 118.500 3.000
PDM C10 CP9 HP91 109.470 3.000
PDM C10 CP9 HP92 109.470 3.000
PDM C10 CP9 CP8 109.470 3.000
PDM HP91 CP9 HP92 107.900 3.000
PDM HP91 CP9 CP8 109.470 3.000
PDM HP92 CP9 CP8 109.470 3.000
PDM CP9 CP8 HP81 109.470 3.000
PDM CP9 CP8 HP82 109.470 3.000
PDM CP9 CP8 CP7 111.000 3.000
PDM HP81 CP8 HP82 107.900 3.000
PDM HP81 CP8 CP7 109.470 3.000
PDM HP82 CP8 CP7 109.470 3.000
PDM CP8 CP7 HP7 108.340 3.000
PDM CP8 CP7 OP3 109.470 3.000
PDM CP8 CP7 NP2 110.000 3.000
PDM HP7 CP7 OP3 109.470 3.000
PDM HP7 CP7 NP2 108.550 3.000
PDM OP3 CP7 NP2 109.470 3.000
PDM CP7 OP3 HP3O 109.470 3.000
PDM CP7 NP2 HP2N 118.500 3.000
PDM CP7 NP2 CP4 120.000 3.000
PDM HP2N NP2 CP4 120.000 3.000
PDM NP2 CP4 CP3 120.000 3.000
PDM NP2 CP4 CP5 120.000 3.000
PDM CP3 CP4 CP5 120.000 3.000
PDM CP4 CP3 HP3 120.000 3.000
PDM CP4 CP3 CP2 120.000 3.000
PDM HP3 CP3 CP2 120.000 3.000
PDM CP3 CP2 HP2 120.000 3.000
PDM CP3 CP2 CP1 120.000 3.000
PDM HP2 CP2 CP1 120.000 3.000
PDM CP4 CP5 HP5 120.000 3.000
PDM CP4 CP5 CP6 120.000 3.000
PDM HP5 CP5 CP6 120.000 3.000
PDM CP5 CP6 HP6 120.000 3.000
PDM CP5 CP6 CP1 120.000 3.000
PDM HP6 CP6 CP1 120.000 3.000
PDM CP6 CP1 NP1 120.000 3.000
PDM CP6 CP1 CP2 120.000 3.000
PDM NP1 CP1 CP2 120.000 3.000
PDM CP1 NP1 C14 120.000 3.000
PDM CP1 NP1 C11 120.000 3.000
PDM C14 NP1 C11 120.000 3.000
PDM NP1 C14 OP2 123.000 3.000
PDM NP1 C14 C13 116.500 3.000
PDM OP2 C14 C13 120.500 3.000
PDM C14 C13 H131 109.470 3.000
PDM C14 C13 H132 109.470 3.000
PDM C14 C13 C12 109.470 3.000
PDM H131 C13 H132 107.900 3.000
PDM H131 C13 C12 109.470 3.000
PDM H132 C13 C12 109.470 3.000
PDM C13 C12 H121 109.470 3.000
PDM C13 C12 H122 109.470 3.000
PDM C13 C12 C11 109.470 3.000
PDM H121 C12 H122 107.900 3.000
PDM H121 C12 C11 109.470 3.000
PDM H122 C12 C11 109.470 3.000
PDM C12 C11 OP1 120.500 3.000
PDM C12 C11 NP1 116.500 3.000
PDM OP1 C11 NP1 123.000 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
PDM var_1 OP5 C10 CP9 CP8 -0.017 20.000 3
PDM var_2 C10 CP9 CP8 CP7 179.964 20.000 3
PDM var_3 CP9 CP8 CP7 NP2 -179.980 20.000 3
PDM var_4 CP8 CP7 OP3 HP3O -60.035 20.000 1
PDM var_5 CP8 CP7 NP2 CP4 -149.989 20.000 3
PDM var_6 CP7 NP2 CP4 CP5 -0.273 20.000 1
PDM CONST_1 NP2 CP4 CP3 CP2 180.000 0.000 0
PDM CONST_2 CP4 CP3 CP2 CP1 0.000 0.000 0
PDM CONST_3 NP2 CP4 CP5 CP6 180.000 0.000 0
PDM CONST_4 CP4 CP5 CP6 CP1 0.000 0.000 0
PDM CONST_5 CP5 CP6 CP1 NP1 180.000 0.000 0
PDM CONST_6 CP6 CP1 CP2 CP3 0.000 0.000 0
PDM var_7 CP6 CP1 NP1 C14 139.927 20.000 1
PDM CONST_7 CP1 NP1 C14 C13 180.000 0.000 0
PDM var_8 NP1 C14 C13 C12 0.000 20.000 3
PDM var_9 C14 C13 C12 C11 0.000 20.000 3
PDM var_10 C13 C12 C11 OP1 180.000 20.000 3
PDM CONST_8 C12 C11 NP1 CP1 180.000 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
PDM chir_01 CP7 CP8 NP2 OP3 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
PDM plan-1 CP1 0.020
PDM plan-1 CP2 0.020
PDM plan-1 CP6 0.020
PDM plan-1 NP1 0.020
PDM plan-1 CP3 0.020
PDM plan-1 CP4 0.020
PDM plan-1 CP5 0.020
PDM plan-1 HP2 0.020
PDM plan-1 HP3 0.020
PDM plan-1 NP2 0.020
PDM plan-1 HP5 0.020
PDM plan-1 HP6 0.020
PDM plan-1 HP2N 0.020
PDM plan-2 C10 0.020
PDM plan-2 CP9 0.020
PDM plan-2 OP4 0.020
PDM plan-2 OP5 0.020
PDM plan-3 C11 0.020
PDM plan-3 NP1 0.020
PDM plan-3 OP1 0.020
PDM plan-3 C12 0.020
PDM plan-4 NP1 0.020
PDM plan-4 CP1 0.020
PDM plan-4 C11 0.020
PDM plan-4 C14 0.020
PDM plan-5 NP2 0.020
PDM plan-5 CP4 0.020
PDM plan-5 CP7 0.020
PDM plan-5 HP2N 0.020
PDM plan-6 C14 0.020
PDM plan-6 NP1 0.020
PDM plan-6 OP2 0.020
PDM plan-6 C13 0.020
# ------------------------------------------------------
|
