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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
NPG NPG 'N-SUCCINYL PHENYLGLYCINE ' non-polymer 29 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NPG
#
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
NPG O12 O OC -0.500 0.000 0.000 0.000
NPG C2 C C 0.000 -0.744 -0.975 0.247
NPG O11 O OC -0.500 -0.446 -2.113 -0.176
NPG C1 C CH1 0.000 -2.001 -0.775 1.055
NPG H1 H H 0.000 -2.756 -1.510 0.744
NPG N1 N NH1 0.000 -2.515 0.577 0.834
NPG HN1 H H 0.000 -2.214 1.335 1.429
NPG C3 C C 0.000 -3.389 0.812 -0.164
NPG O31 O O 0.000 -3.750 -0.098 -0.879
NPG C4 C CH2 0.000 -3.918 2.204 -0.392
NPG H41 H H 0.000 -3.085 2.877 -0.604
NPG H42 H H 0.000 -4.440 2.544 0.505
NPG C5 C CH2 0.000 -4.885 2.196 -1.576
NPG H52 H H 0.000 -5.715 1.520 -1.362
NPG H51 H H 0.000 -4.360 1.854 -2.471
NPG C6 C C 0.000 -5.414 3.587 -1.804
NPG O62 O OC -0.500 -6.225 3.805 -2.731
NPG O61 O OC -0.500 -5.042 4.526 -1.065
NPG CG C CR6 0.000 -1.692 -0.963 2.517
NPG CD2 C CR16 0.000 -1.797 -2.217 3.090
NPG HD2 H H 0.000 -2.101 -3.064 2.488
NPG CE2 C CR16 0.000 -1.514 -2.390 4.432
NPG HE2 H H 0.000 -1.598 -3.372 4.881
NPG CZ C CR16 0.000 -1.125 -1.309 5.202
NPG HZ H H 0.000 -0.904 -1.444 6.253
NPG CE1 C CR16 0.000 -1.020 -0.056 4.628
NPG HE1 H H 0.000 -0.719 0.792 5.231
NPG CD1 C CR16 0.000 -1.299 0.116 3.285
NPG HD1 H H 0.000 -1.209 1.096 2.834
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
NPG O12 n/a C2 START
NPG C2 O12 C1 .
NPG O11 C2 . .
NPG C1 C2 CG .
NPG H1 C1 . .
NPG N1 C1 C3 .
NPG HN1 N1 . .
NPG C3 N1 C4 .
NPG O31 C3 . .
NPG C4 C3 C5 .
NPG H41 C4 . .
NPG H42 C4 . .
NPG C5 C4 C6 .
NPG H52 C5 . .
NPG H51 C5 . .
NPG C6 C5 O61 .
NPG O62 C6 . .
NPG O61 C6 . .
NPG CG C1 CD2 .
NPG CD2 CG CE2 .
NPG HD2 CD2 . .
NPG CE2 CD2 CZ .
NPG HE2 CE2 . .
NPG CZ CE2 CE1 .
NPG HZ CZ . .
NPG CE1 CZ CD1 .
NPG HE1 CE1 . .
NPG CD1 CE1 HD1 .
NPG HD1 CD1 . END
NPG 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
NPG O61 C6 deloc 1.250 0.020
NPG O62 C6 deloc 1.250 0.020
NPG C6 C5 single 1.510 0.020
NPG C5 C4 single 1.524 0.020
NPG H51 C5 single 1.092 0.020
NPG H52 C5 single 1.092 0.020
NPG C4 C3 single 1.510 0.020
NPG H41 C4 single 1.092 0.020
NPG H42 C4 single 1.092 0.020
NPG O31 C3 double 1.220 0.020
NPG C3 N1 single 1.330 0.020
NPG N1 C1 single 1.450 0.020
NPG HN1 N1 single 1.010 0.020
NPG O11 C2 deloc 1.250 0.020
NPG C2 O12 deloc 1.250 0.020
NPG C1 C2 single 1.500 0.020
NPG CG C1 single 1.480 0.020
NPG H1 C1 single 1.099 0.020
NPG CG CD1 double 1.390 0.020
NPG CD2 CG single 1.390 0.020
NPG CD1 CE1 single 1.390 0.020
NPG HD1 CD1 single 1.083 0.020
NPG CE2 CD2 double 1.390 0.020
NPG HD2 CD2 single 1.083 0.020
NPG CE1 CZ double 1.390 0.020
NPG HE1 CE1 single 1.083 0.020
NPG CZ CE2 single 1.390 0.020
NPG HE2 CE2 single 1.083 0.020
NPG HZ CZ 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
NPG O12 C2 O11 123.000 3.000
NPG O12 C2 C1 118.500 3.000
NPG O11 C2 C1 118.500 3.000
NPG C2 C1 H1 108.810 3.000
NPG C2 C1 N1 111.600 3.000
NPG C2 C1 CG 109.500 3.000
NPG H1 C1 N1 108.550 3.000
NPG H1 C1 CG 109.470 3.000
NPG N1 C1 CG 109.470 3.000
NPG C1 N1 HN1 118.500 3.000
NPG C1 N1 C3 121.500 3.000
NPG HN1 N1 C3 120.000 3.000
NPG N1 C3 O31 123.000 3.000
NPG N1 C3 C4 116.500 3.000
NPG O31 C3 C4 120.500 3.000
NPG C3 C4 H41 109.470 3.000
NPG C3 C4 H42 109.470 3.000
NPG C3 C4 C5 109.470 3.000
NPG H41 C4 H42 107.900 3.000
NPG H41 C4 C5 109.470 3.000
NPG H42 C4 C5 109.470 3.000
NPG C4 C5 H52 109.470 3.000
NPG C4 C5 H51 109.470 3.000
NPG C4 C5 C6 109.470 3.000
NPG H52 C5 H51 107.900 3.000
NPG H52 C5 C6 109.470 3.000
NPG H51 C5 C6 109.470 3.000
NPG C5 C6 O62 118.500 3.000
NPG C5 C6 O61 118.500 3.000
NPG O62 C6 O61 123.000 3.000
NPG C1 CG CD2 120.000 3.000
NPG C1 CG CD1 120.000 3.000
NPG CD2 CG CD1 120.000 3.000
NPG CG CD2 HD2 120.000 3.000
NPG CG CD2 CE2 120.000 3.000
NPG HD2 CD2 CE2 120.000 3.000
NPG CD2 CE2 HE2 120.000 3.000
NPG CD2 CE2 CZ 120.000 3.000
NPG HE2 CE2 CZ 120.000 3.000
NPG CE2 CZ HZ 120.000 3.000
NPG CE2 CZ CE1 120.000 3.000
NPG HZ CZ CE1 120.000 3.000
NPG CZ CE1 HE1 120.000 3.000
NPG CZ CE1 CD1 120.000 3.000
NPG HE1 CE1 CD1 120.000 3.000
NPG CE1 CD1 HD1 120.000 3.000
NPG CE1 CD1 CG 120.000 3.000
NPG 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
NPG var_1 O12 C2 C1 CG -90.050 20.000 3
NPG var_2 C2 C1 N1 C3 89.942 20.000 3
NPG CONST_1 C1 N1 C3 C4 180.000 0.000 0
NPG var_3 N1 C3 C4 C5 179.996 20.000 3
NPG var_4 C3 C4 C5 C6 179.972 20.000 3
NPG var_5 C4 C5 C6 O61 -0.014 20.000 3
NPG var_6 C2 C1 CG CD2 -89.937 20.000 1
NPG CONST_2 C1 CG CD1 CE1 180.000 0.000 0
NPG CONST_3 C1 CG CD2 CE2 180.000 0.000 0
NPG CONST_4 CG CD2 CE2 CZ 0.000 0.000 0
NPG CONST_5 CD2 CE2 CZ CE1 0.000 0.000 0
NPG CONST_6 CE2 CZ CE1 CD1 0.000 0.000 0
NPG CONST_7 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
NPG chir_01 C1 N1 C2 CG 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
NPG plan-1 C6 0.020
NPG plan-1 O61 0.020
NPG plan-1 O62 0.020
NPG plan-1 C5 0.020
NPG plan-2 C3 0.020
NPG plan-2 C4 0.020
NPG plan-2 O31 0.020
NPG plan-2 N1 0.020
NPG plan-2 HN1 0.020
NPG plan-3 N1 0.020
NPG plan-3 C3 0.020
NPG plan-3 C1 0.020
NPG plan-3 HN1 0.020
NPG plan-4 C2 0.020
NPG plan-4 O11 0.020
NPG plan-4 O12 0.020
NPG plan-4 C1 0.020
NPG plan-5 CG 0.020
NPG plan-5 C1 0.020
NPG plan-5 CD1 0.020
NPG plan-5 CD2 0.020
NPG plan-5 CE1 0.020
NPG plan-5 CE2 0.020
NPG plan-5 CZ 0.020
NPG plan-5 HD1 0.020
NPG plan-5 HD2 0.020
NPG plan-5 HE1 0.020
NPG plan-5 HE2 0.020
NPG plan-5 HZ 0.020
# ------------------------------------------------------
|
