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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
DPC DPC '"5-ACETYLAMINO-4-AMINO-6-(PHENETHYL-' non-polymer 54 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DPC
#
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
DPC O7 O O 0.000 0.000 0.000 0.000
DPC C7 C C 0.000 -1.089 0.481 -0.232
DPC C6 C CH1 0.000 -1.758 0.226 -1.557
DPC H6 H H 0.000 -2.673 0.830 -1.627
DPC C5 C CH1 0.000 -0.805 0.607 -2.695
DPC H5 H H 0.000 0.035 -0.102 -2.731
DPC N5 N NH1 0.000 -0.298 1.966 -2.492
DPC HN5 H H 0.000 -0.837 2.630 -1.954
DPC C10 C C 0.000 0.886 2.332 -3.022
DPC C11 C CH3 0.000 1.445 3.703 -2.745
DPC H113 H H 0.000 0.733 4.438 -3.020
DPC H112 H H 0.000 1.665 3.794 -1.713
DPC H111 H H 0.000 2.331 3.844 -3.308
DPC O10 O O 0.000 1.501 1.555 -3.721
DPC C4 C CH1 0.000 -1.601 0.536 -4.005
DPC H4 H H 0.000 -2.242 1.423 -4.097
DPC NE N NH2 0.000 -0.678 0.472 -5.147
DPC HNE2 H H 0.000 0.324 0.497 -4.996
DPC HNE1 H H 0.000 -1.037 0.402 -6.092
DPC C3 C C1 0.000 -2.454 -0.705 -3.971
DPC H3 H H 0.000 -2.937 -1.030 -4.877
DPC O6 O O2 0.000 -2.091 -1.153 -1.663
DPC C2 C C 0.000 -2.630 -1.408 -2.869
DPC C1 C C 0.000 -3.503 -2.591 -2.968
DPC O1B O OC -0.500 -3.711 -3.302 -1.960
DPC O1A O OC -0.500 -4.036 -2.885 -4.061
DPC N8 N N 0.000 -1.700 1.242 0.697
DPC C9 C CH2 0.000 -3.089 1.662 0.501
DPC H91 H H 0.000 -3.536 1.903 1.469
DPC H92 H H 0.000 -3.652 0.851 0.035
DPC C91 C CH2 0.000 -3.127 2.896 -0.401
DPC H911 H H 0.000 -2.793 2.623 -1.404
DPC H912 H H 0.000 -2.465 3.664 0.005
DPC C92 C CH3 0.000 -4.556 3.437 -0.468
DPC H923 H H 0.000 -5.185 2.726 -0.941
DPC H922 H H 0.000 -4.913 3.624 0.512
DPC H921 H H 0.000 -4.570 4.340 -1.024
DPC C81 C CH2 0.000 -0.975 1.650 1.903
DPC H811 H H 0.000 -1.353 2.615 2.246
DPC H812 H H 0.000 0.089 1.738 1.675
DPC C82 C CH2 0.000 -1.177 0.603 2.999
DPC H821 H H 0.000 -0.799 -0.362 2.655
DPC H822 H H 0.000 -2.242 0.514 3.226
DPC CG C CR6 0.000 -0.431 1.023 4.239
DPC CD2 C CR16 0.000 0.879 0.622 4.427
DPC HD2 H H 0.000 1.368 0.003 3.684
DPC CE2 C CR16 0.000 1.564 1.010 5.563
DPC HE2 H H 0.000 2.592 0.702 5.707
DPC CZ C CR16 0.000 0.938 1.792 6.515
DPC HZ H H 0.000 1.474 2.093 7.406
DPC CE1 C CR16 0.000 -0.373 2.189 6.329
DPC HE1 H H 0.000 -0.863 2.802 7.075
DPC CD1 C CR16 0.000 -1.057 1.804 5.192
DPC HD1 H H 0.000 -2.085 2.113 5.047
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
DPC O7 n/a C7 START
DPC C7 O7 N8 .
DPC C6 C7 O6 .
DPC H6 C6 . .
DPC C5 C6 C4 .
DPC H5 C5 . .
DPC N5 C5 C10 .
DPC HN5 N5 . .
DPC C10 N5 O10 .
DPC C11 C10 H111 .
DPC H113 C11 . .
DPC H112 C11 . .
DPC H111 C11 . .
DPC O10 C10 . .
DPC C4 C5 C3 .
DPC H4 C4 . .
DPC NE C4 HNE1 .
DPC HNE2 NE . .
DPC HNE1 NE . .
DPC C3 C4 H3 .
DPC H3 C3 . .
DPC O6 C6 C2 .
DPC C2 O6 C1 .
DPC C1 C2 O1A .
DPC O1B C1 . .
DPC O1A C1 . .
DPC N8 C7 C81 .
DPC C9 N8 C91 .
DPC H91 C9 . .
DPC H92 C9 . .
DPC C91 C9 C92 .
DPC H911 C91 . .
DPC H912 C91 . .
DPC C92 C91 H921 .
DPC H923 C92 . .
DPC H922 C92 . .
DPC H921 C92 . .
DPC C81 N8 C82 .
DPC H811 C81 . .
DPC H812 C81 . .
DPC C82 C81 CG .
DPC H821 C82 . .
DPC H822 C82 . .
DPC CG C82 CD2 .
DPC CD2 CG CE2 .
DPC HD2 CD2 . .
DPC CE2 CD2 CZ .
DPC HE2 CE2 . .
DPC CZ CE2 CE1 .
DPC HZ CZ . .
DPC CE1 CZ CD1 .
DPC HE1 CE1 . .
DPC CD1 CE1 HD1 .
DPC HD1 CD1 . END
DPC C2 C3 . ADD
DPC CG CD1 . 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
DPC O1A C1 deloc 1.250 0.020
DPC O1B C1 deloc 1.250 0.020
DPC C1 C2 single 1.460 0.020
DPC C2 C3 double 1.340 0.020
DPC C2 O6 single 1.454 0.020
DPC C3 C4 single 1.510 0.020
DPC H3 C3 single 1.077 0.020
DPC C4 C5 single 1.524 0.020
DPC NE C4 single 1.450 0.020
DPC H4 C4 single 1.099 0.020
DPC N5 C5 single 1.450 0.020
DPC C5 C6 single 1.524 0.020
DPC H5 C5 single 1.099 0.020
DPC C10 N5 single 1.330 0.020
DPC HN5 N5 single 1.010 0.020
DPC O10 C10 double 1.220 0.020
DPC C11 C10 single 1.500 0.020
DPC H111 C11 single 1.059 0.020
DPC H112 C11 single 1.059 0.020
DPC H113 C11 single 1.059 0.020
DPC O6 C6 single 1.426 0.020
DPC C6 C7 single 1.500 0.020
DPC H6 C6 single 1.099 0.020
DPC C7 O7 double 1.220 0.020
DPC N8 C7 single 1.330 0.020
DPC C81 N8 single 1.455 0.020
DPC C9 N8 single 1.455 0.020
DPC C82 C81 single 1.524 0.020
DPC H811 C81 single 1.092 0.020
DPC H812 C81 single 1.092 0.020
DPC CG C82 single 1.511 0.020
DPC H821 C82 single 1.092 0.020
DPC H822 C82 single 1.092 0.020
DPC CG CD1 double 1.390 0.020
DPC CD2 CG single 1.390 0.020
DPC CD1 CE1 single 1.390 0.020
DPC HD1 CD1 single 1.083 0.020
DPC CE2 CD2 double 1.390 0.020
DPC HD2 CD2 single 1.083 0.020
DPC CE1 CZ double 1.390 0.020
DPC HE1 CE1 single 1.083 0.020
DPC CZ CE2 single 1.390 0.020
DPC HE2 CE2 single 1.083 0.020
DPC HZ CZ single 1.083 0.020
DPC C91 C9 single 1.524 0.020
DPC H91 C9 single 1.092 0.020
DPC H92 C9 single 1.092 0.020
DPC C92 C91 single 1.513 0.020
DPC H911 C91 single 1.092 0.020
DPC H912 C91 single 1.092 0.020
DPC H921 C92 single 1.059 0.020
DPC H922 C92 single 1.059 0.020
DPC H923 C92 single 1.059 0.020
DPC HNE1 NE single 1.010 0.020
DPC HNE2 NE single 1.010 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
DPC O7 C7 C6 120.500 3.000
DPC O7 C7 N8 123.000 3.000
DPC C6 C7 N8 116.500 3.000
DPC C7 C6 H6 108.810 3.000
DPC C7 C6 C5 109.470 3.000
DPC C7 C6 O6 109.470 3.000
DPC H6 C6 C5 108.340 3.000
DPC H6 C6 O6 109.470 3.000
DPC C5 C6 O6 109.470 3.000
DPC C6 C5 H5 108.340 3.000
DPC C6 C5 N5 110.000 3.000
DPC C6 C5 C4 111.000 3.000
DPC H5 C5 N5 108.550 3.000
DPC H5 C5 C4 108.340 3.000
DPC N5 C5 C4 110.000 3.000
DPC C5 N5 HN5 118.500 3.000
DPC C5 N5 C10 121.500 3.000
DPC HN5 N5 C10 120.000 3.000
DPC N5 C10 C11 116.500 3.000
DPC N5 C10 O10 123.000 3.000
DPC C11 C10 O10 123.000 3.000
DPC C10 C11 H113 109.470 3.000
DPC C10 C11 H112 109.470 3.000
DPC C10 C11 H111 109.470 3.000
DPC H113 C11 H112 109.470 3.000
DPC H113 C11 H111 109.470 3.000
DPC H112 C11 H111 109.470 3.000
DPC C5 C4 H4 108.340 3.000
DPC C5 C4 NE 109.470 3.000
DPC C5 C4 C3 109.470 3.000
DPC H4 C4 NE 109.470 3.000
DPC H4 C4 C3 108.810 3.000
DPC NE C4 C3 109.470 3.000
DPC C4 NE HNE2 120.000 3.000
DPC C4 NE HNE1 120.000 3.000
DPC HNE2 NE HNE1 120.000 3.000
DPC C4 C3 H3 120.000 3.000
DPC C4 C3 C2 120.500 3.000
DPC H3 C3 C2 120.000 3.000
DPC C6 O6 C2 111.800 3.000
DPC O6 C2 C1 120.000 3.000
DPC O6 C2 C3 120.000 3.000
DPC C1 C2 C3 120.000 3.000
DPC C2 C1 O1B 120.000 3.000
DPC C2 C1 O1A 120.000 3.000
DPC O1B C1 O1A 123.000 3.000
DPC C7 N8 C9 127.000 3.000
DPC C7 N8 C81 127.000 3.000
DPC C9 N8 C81 120.000 3.000
DPC N8 C9 H91 109.470 3.000
DPC N8 C9 H92 109.470 3.000
DPC N8 C9 C91 105.000 3.000
DPC H91 C9 H92 107.900 3.000
DPC H91 C9 C91 109.470 3.000
DPC H92 C9 C91 109.470 3.000
DPC C9 C91 H911 109.470 3.000
DPC C9 C91 H912 109.470 3.000
DPC C9 C91 C92 111.000 3.000
DPC H911 C91 H912 107.900 3.000
DPC H911 C91 C92 109.470 3.000
DPC H912 C91 C92 109.470 3.000
DPC C91 C92 H923 109.470 3.000
DPC C91 C92 H922 109.470 3.000
DPC C91 C92 H921 109.470 3.000
DPC H923 C92 H922 109.470 3.000
DPC H923 C92 H921 109.470 3.000
DPC H922 C92 H921 109.470 3.000
DPC N8 C81 H811 109.470 3.000
DPC N8 C81 H812 109.470 3.000
DPC N8 C81 C82 105.000 3.000
DPC H811 C81 H812 107.900 3.000
DPC H811 C81 C82 109.470 3.000
DPC H812 C81 C82 109.470 3.000
DPC C81 C82 H821 109.470 3.000
DPC C81 C82 H822 109.470 3.000
DPC C81 C82 CG 109.470 3.000
DPC H821 C82 H822 107.900 3.000
DPC H821 C82 CG 109.470 3.000
DPC H822 C82 CG 109.470 3.000
DPC C82 CG CD2 120.000 3.000
DPC C82 CG CD1 120.000 3.000
DPC CD2 CG CD1 120.000 3.000
DPC CG CD2 HD2 120.000 3.000
DPC CG CD2 CE2 120.000 3.000
DPC HD2 CD2 CE2 120.000 3.000
DPC CD2 CE2 HE2 120.000 3.000
DPC CD2 CE2 CZ 120.000 3.000
DPC HE2 CE2 CZ 120.000 3.000
DPC CE2 CZ HZ 120.000 3.000
DPC CE2 CZ CE1 120.000 3.000
DPC HZ CZ CE1 120.000 3.000
DPC CZ CE1 HE1 120.000 3.000
DPC CZ CE1 CD1 120.000 3.000
DPC HE1 CE1 CD1 120.000 3.000
DPC CE1 CD1 HD1 120.000 3.000
DPC CE1 CD1 CG 120.000 3.000
DPC HD1 CD1 CG 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
DPC var_1 O7 C7 C6 O6 66.404 20.000 3
DPC var_2 C7 C6 C5 C4 180.000 20.000 3
DPC var_3 C6 C5 N5 C10 154.541 20.000 3
DPC CONST_1 C5 N5 C10 O10 0.000 0.000 0
DPC var_4 N5 C10 C11 H111 -175.014 20.000 1
DPC var_5 C6 C5 C4 C3 -30.000 20.000 3
DPC var_6 C5 C4 NE HNE1 178.810 20.000 1
DPC var_7 C5 C4 C3 C2 0.000 20.000 1
DPC var_8 C7 C6 O6 C2 180.000 20.000 1
DPC var_9 C6 O6 C2 C1 -150.000 20.000 1
DPC var_10 O6 C2 C3 C4 0.000 20.000 1
DPC var_11 O6 C2 C1 O1A -179.998 20.000 1
DPC CONST_2 O7 C7 N8 C81 0.000 0.000 0
DPC var_12 C7 N8 C9 C91 -82.516 20.000 1
DPC var_13 N8 C9 C91 C92 -173.137 20.000 3
DPC var_14 C9 C91 C92 H921 175.067 20.000 3
DPC var_15 C7 N8 C81 C82 -89.989 20.000 1
DPC var_16 N8 C81 C82 CG -179.982 20.000 3
DPC var_17 C81 C82 CG CD2 -90.306 20.000 2
DPC CONST_3 C82 CG CD1 CE1 180.000 0.000 0
DPC CONST_4 C82 CG CD2 CE2 180.000 0.000 0
DPC CONST_5 CG CD2 CE2 CZ 0.000 0.000 0
DPC CONST_6 CD2 CE2 CZ CE1 0.000 0.000 0
DPC CONST_7 CE2 CZ CE1 CD1 0.000 0.000 0
DPC CONST_8 CZ CE1 CD1 CG 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
DPC chir_01 C4 C3 C5 NE negativ
DPC chir_02 C5 C4 N5 C6 negativ
DPC chir_03 C6 C5 O6 C7 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
DPC plan-1 C1 0.020
DPC plan-1 O1A 0.020
DPC plan-1 O1B 0.020
DPC plan-1 C2 0.020
DPC plan-2 C2 0.020
DPC plan-2 C1 0.020
DPC plan-2 C3 0.020
DPC plan-2 O6 0.020
DPC plan-2 H3 0.020
DPC plan-3 C3 0.020
DPC plan-3 C2 0.020
DPC plan-3 C4 0.020
DPC plan-3 H3 0.020
DPC plan-4 N5 0.020
DPC plan-4 C5 0.020
DPC plan-4 C10 0.020
DPC plan-4 HN5 0.020
DPC plan-5 C10 0.020
DPC plan-5 N5 0.020
DPC plan-5 O10 0.020
DPC plan-5 C11 0.020
DPC plan-5 HN5 0.020
DPC plan-6 C7 0.020
DPC plan-6 C6 0.020
DPC plan-6 O7 0.020
DPC plan-6 N8 0.020
DPC plan-7 N8 0.020
DPC plan-7 C7 0.020
DPC plan-7 C81 0.020
DPC plan-7 C9 0.020
DPC plan-8 CG 0.020
DPC plan-8 C82 0.020
DPC plan-8 CD1 0.020
DPC plan-8 CD2 0.020
DPC plan-8 CE1 0.020
DPC plan-8 CE2 0.020
DPC plan-8 CZ 0.020
DPC plan-8 HD1 0.020
DPC plan-8 HD2 0.020
DPC plan-8 HE1 0.020
DPC plan-8 HE2 0.020
DPC plan-8 HZ 0.020
DPC plan-9 NE 0.020
DPC plan-9 C4 0.020
DPC plan-9 HNE1 0.020
DPC plan-9 HNE2 0.020
# ------------------------------------------------------
|
