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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
VPR VPR '2-PROPYLPENTANAMIDE ' non-polymer 27 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VPR
#
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
VPR O O O 0.000 0.000 0.000 0.000
VPR C1 C C 0.000 -1.109 0.453 0.189
VPR N N NH2 0.000 -1.307 1.361 1.163
VPR HN2 H H 0.000 -2.232 1.743 1.326
VPR HN1 H H 0.000 -0.534 1.669 1.740
VPR C2 C CH1 0.000 -2.262 0.000 -0.667
VPR H2 H H 0.000 -3.040 0.776 -0.671
VPR C3A C CH2 0.000 -2.840 -1.298 -0.100
VPR H3A1 H H 0.000 -3.097 -1.152 0.952
VPR H3A2 H H 0.000 -2.096 -2.093 -0.184
VPR C4A C CH2 0.000 -4.094 -1.685 -0.884
VPR H4A1 H H 0.000 -3.821 -1.906 -1.918
VPR H4A2 H H 0.000 -4.804 -0.856 -0.865
VPR C5A C CH3 0.000 -4.733 -2.921 -0.248
VPR H5A3 H H 0.000 -4.045 -3.727 -0.266
VPR H5A2 H H 0.000 -4.998 -2.709 0.756
VPR H5A1 H H 0.000 -5.603 -3.192 -0.790
VPR C3 C CH2 0.000 -1.775 -0.241 -2.096
VPR H31 H H 0.000 -2.612 -0.569 -2.715
VPR H32 H H 0.000 -1.002 -1.012 -2.092
VPR C4 C CH2 0.000 -1.198 1.057 -2.663
VPR H41 H H 0.000 -0.362 1.385 -2.042
VPR H42 H H 0.000 -1.972 1.828 -2.666
VPR C5 C CH3 0.000 -0.711 0.817 -4.093
VPR H53 H H 0.000 0.041 0.069 -4.093
VPR H52 H H 0.000 -1.521 0.500 -4.698
VPR H51 H H 0.000 -0.310 1.716 -4.489
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
VPR O n/a C1 START
VPR C1 O C2 .
VPR N C1 HN1 .
VPR HN2 N . .
VPR HN1 N . .
VPR C2 C1 C3 .
VPR H2 C2 . .
VPR C3A C2 C4A .
VPR H3A1 C3A . .
VPR H3A2 C3A . .
VPR C4A C3A C5A .
VPR H4A1 C4A . .
VPR H4A2 C4A . .
VPR C5A C4A H5A1 .
VPR H5A3 C5A . .
VPR H5A2 C5A . .
VPR H5A1 C5A . .
VPR C3 C2 C4 .
VPR H31 C3 . .
VPR H32 C3 . .
VPR C4 C3 C5 .
VPR H41 C4 . .
VPR H42 C4 . .
VPR C5 C4 H51 .
VPR H53 C5 . .
VPR H52 C5 . .
VPR H51 C5 . END
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
VPR C5 C4 single 1.513 0.020
VPR H51 C5 single 1.059 0.020
VPR H52 C5 single 1.059 0.020
VPR H53 C5 single 1.059 0.020
VPR C4 C3 single 1.524 0.020
VPR H41 C4 single 1.092 0.020
VPR H42 C4 single 1.092 0.020
VPR C3 C2 single 1.524 0.020
VPR H31 C3 single 1.092 0.020
VPR H32 C3 single 1.092 0.020
VPR C3A C2 single 1.524 0.020
VPR C2 C1 single 1.500 0.020
VPR H2 C2 single 1.099 0.020
VPR C4A C3A single 1.524 0.020
VPR H3A1 C3A single 1.092 0.020
VPR H3A2 C3A single 1.092 0.020
VPR C5A C4A single 1.513 0.020
VPR H4A1 C4A single 1.092 0.020
VPR H4A2 C4A single 1.092 0.020
VPR H5A1 C5A single 1.059 0.020
VPR H5A2 C5A single 1.059 0.020
VPR H5A3 C5A single 1.059 0.020
VPR N C1 single 1.332 0.020
VPR C1 O double 1.220 0.020
VPR HN1 N single 1.010 0.020
VPR HN2 N 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
VPR O C1 N 123.000 3.000
VPR O C1 C2 120.500 3.000
VPR N C1 C2 120.000 3.000
VPR C1 N HN2 120.000 3.000
VPR C1 N HN1 120.000 3.000
VPR HN2 N HN1 120.000 3.000
VPR C1 C2 H2 108.810 3.000
VPR C1 C2 C3A 109.470 3.000
VPR C1 C2 C3 109.470 3.000
VPR H2 C2 C3A 108.340 3.000
VPR H2 C2 C3 108.340 3.000
VPR C3A C2 C3 109.470 3.000
VPR C2 C3A H3A1 109.470 3.000
VPR C2 C3A H3A2 109.470 3.000
VPR C2 C3A C4A 111.000 3.000
VPR H3A1 C3A H3A2 107.900 3.000
VPR H3A1 C3A C4A 109.470 3.000
VPR H3A2 C3A C4A 109.470 3.000
VPR C3A C4A H4A1 109.470 3.000
VPR C3A C4A H4A2 109.470 3.000
VPR C3A C4A C5A 111.000 3.000
VPR H4A1 C4A H4A2 107.900 3.000
VPR H4A1 C4A C5A 109.470 3.000
VPR H4A2 C4A C5A 109.470 3.000
VPR C4A C5A H5A3 109.470 3.000
VPR C4A C5A H5A2 109.470 3.000
VPR C4A C5A H5A1 109.470 3.000
VPR H5A3 C5A H5A2 109.470 3.000
VPR H5A3 C5A H5A1 109.470 3.000
VPR H5A2 C5A H5A1 109.470 3.000
VPR C2 C3 H31 109.470 3.000
VPR C2 C3 H32 109.470 3.000
VPR C2 C3 C4 111.000 3.000
VPR H31 C3 H32 107.900 3.000
VPR H31 C3 C4 109.470 3.000
VPR H32 C3 C4 109.470 3.000
VPR C3 C4 H41 109.470 3.000
VPR C3 C4 H42 109.470 3.000
VPR C3 C4 C5 111.000 3.000
VPR H41 C4 H42 107.900 3.000
VPR H41 C4 C5 109.470 3.000
VPR H42 C4 C5 109.470 3.000
VPR C4 C5 H53 109.470 3.000
VPR C4 C5 H52 109.470 3.000
VPR C4 C5 H51 109.470 3.000
VPR H53 C5 H52 109.470 3.000
VPR H53 C5 H51 109.470 3.000
VPR H52 C5 H51 109.470 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
VPR CONST_1 O C1 N HN1 0.000 0.000 0
VPR var_1 O C1 C2 C3 -35.710 20.000 3
VPR var_2 C1 C2 C3A C4A 174.465 20.000 3
VPR var_3 C2 C3A C4A C5A -175.599 20.000 3
VPR var_4 C3A C4A C5A H5A1 -179.998 20.000 3
VPR var_5 C1 C2 C3 C4 -59.964 20.000 3
VPR var_6 C2 C3 C4 C5 179.986 20.000 3
VPR var_7 C3 C4 C5 H51 -179.971 20.000 3
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
VPR chir_01 C2 C3 C3A C1 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
VPR plan-1 C1 0.020
VPR plan-1 C2 0.020
VPR plan-1 N 0.020
VPR plan-1 O 0.020
VPR plan-1 HN2 0.020
VPR plan-1 HN1 0.020
VPR plan-2 N 0.020
VPR plan-2 C1 0.020
VPR plan-2 HN1 0.020
VPR plan-2 HN2 0.020
# ------------------------------------------------------
|
