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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
VZZ VZZ '11-[(MERCAPTOCARBONYL)OXY]UNDECANOIC' non-polymer 38 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VZZ
#
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
VZZ O1 O O 0.000 0.000 0.000 0.000
VZZ C1 C C 0.000 -0.325 1.171 -0.001
VZZ S1 S SH1 0.000 0.911 2.427 -0.001
VZZ HS1 H H 0.000 2.129 1.878 -0.001
VZZ O2 O O2 0.000 -1.629 1.509 -0.001
VZZ C2 C CH2 0.000 -2.591 0.422 -0.001
VZZ H21 H H 0.000 -2.445 -0.192 0.891
VZZ H22 H H 0.000 -2.446 -0.192 -0.892
VZZ C3 C CH2 0.000 -4.009 0.996 0.000
VZZ H31 H H 0.000 -4.153 1.611 -0.892
VZZ H32 H H 0.000 -4.152 1.611 0.891
VZZ C4 C CH2 0.000 -5.024 -0.150 0.000
VZZ H41 H H 0.000 -4.879 -0.763 0.891
VZZ H42 H H 0.000 -4.878 -0.764 -0.891
VZZ C5 C CH2 0.000 -6.442 0.425 -0.001
VZZ H51 H H 0.000 -6.585 1.039 -0.893
VZZ H52 H H 0.000 -6.585 1.041 0.890
VZZ C6 C CH2 0.000 -7.456 -0.720 0.000
VZZ H61 H H 0.000 -7.311 -1.333 0.892
VZZ H62 H H 0.000 -7.311 -1.336 -0.890
VZZ C7 C CH2 0.000 -8.874 -0.145 -0.001
VZZ H71 H H 0.000 -9.017 0.469 -0.892
VZZ H72 H H 0.000 -9.017 0.470 0.890
VZZ C8 C CH2 0.000 -9.888 -1.291 0.000
VZZ H81 H H 0.000 -9.742 -1.905 0.891
VZZ H82 H H 0.000 -9.743 -1.905 -0.892
VZZ C9 C CH2 0.000 -11.306 -0.717 0.000
VZZ H91 H H 0.000 -11.449 -0.103 -0.891
VZZ H92 H H 0.000 -11.449 -0.102 0.891
VZZ C10 C CH2 0.000 -12.321 -1.862 0.000
VZZ H101 H H 0.000 -12.175 -2.476 0.891
VZZ H102 H H 0.000 -12.175 -2.476 -0.891
VZZ C11 C CH2 0.000 -13.739 -1.288 0.000
VZZ H111 H H 0.000 -13.882 -0.673 -0.891
VZZ H112 H H 0.000 -13.882 -0.673 0.892
VZZ C12 C C 0.000 -14.738 -2.416 0.001
VZZ O3 O OC -0.500 -14.341 -3.603 0.001
VZZ O4 O OC -0.500 -15.964 -2.166 0.005
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
VZZ O1 n/a C1 START
VZZ C1 O1 O2 .
VZZ S1 C1 HS1 .
VZZ HS1 S1 . .
VZZ O2 C1 C2 .
VZZ C2 O2 C3 .
VZZ H21 C2 . .
VZZ H22 C2 . .
VZZ C3 C2 C4 .
VZZ H31 C3 . .
VZZ H32 C3 . .
VZZ C4 C3 C5 .
VZZ H41 C4 . .
VZZ H42 C4 . .
VZZ C5 C4 C6 .
VZZ H51 C5 . .
VZZ H52 C5 . .
VZZ C6 C5 C7 .
VZZ H61 C6 . .
VZZ H62 C6 . .
VZZ C7 C6 C8 .
VZZ H71 C7 . .
VZZ H72 C7 . .
VZZ C8 C7 C9 .
VZZ H81 C8 . .
VZZ H82 C8 . .
VZZ C9 C8 C10 .
VZZ H91 C9 . .
VZZ H92 C9 . .
VZZ C10 C9 C11 .
VZZ H101 C10 . .
VZZ H102 C10 . .
VZZ C11 C10 C12 .
VZZ H111 C11 . .
VZZ H112 C11 . .
VZZ C12 C11 O4 .
VZZ O3 C12 . .
VZZ O4 C12 . 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
VZZ O3 C12 deloc 1.250 0.020
VZZ O4 C12 deloc 1.250 0.020
VZZ C12 C11 single 1.510 0.020
VZZ C11 C10 single 1.524 0.020
VZZ H111 C11 single 1.092 0.020
VZZ H112 C11 single 1.092 0.020
VZZ C10 C9 single 1.524 0.020
VZZ H101 C10 single 1.092 0.020
VZZ H102 C10 single 1.092 0.020
VZZ C9 C8 single 1.524 0.020
VZZ H91 C9 single 1.092 0.020
VZZ H92 C9 single 1.092 0.020
VZZ C8 C7 single 1.524 0.020
VZZ H81 C8 single 1.092 0.020
VZZ H82 C8 single 1.092 0.020
VZZ C7 C6 single 1.524 0.020
VZZ H71 C7 single 1.092 0.020
VZZ H72 C7 single 1.092 0.020
VZZ C6 C5 single 1.524 0.020
VZZ H61 C6 single 1.092 0.020
VZZ H62 C6 single 1.092 0.020
VZZ C5 C4 single 1.524 0.020
VZZ H51 C5 single 1.092 0.020
VZZ H52 C5 single 1.092 0.020
VZZ C4 C3 single 1.524 0.020
VZZ H41 C4 single 1.092 0.020
VZZ H42 C4 single 1.092 0.020
VZZ C3 C2 single 1.524 0.020
VZZ H31 C3 single 1.092 0.020
VZZ H32 C3 single 1.092 0.020
VZZ C2 O2 single 1.426 0.020
VZZ H21 C2 single 1.092 0.020
VZZ H22 C2 single 1.092 0.020
VZZ O2 C1 single 1.454 0.020
VZZ C1 O1 double 1.220 0.020
VZZ S1 C1 single 1.690 0.020
VZZ HS1 S1 single 1.330 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
VZZ O1 C1 S1 120.000 3.000
VZZ O1 C1 O2 119.000 3.000
VZZ S1 C1 O2 120.000 3.000
VZZ C1 S1 HS1 109.500 3.000
VZZ C1 O2 C2 120.000 3.000
VZZ O2 C2 H21 109.470 3.000
VZZ O2 C2 H22 109.470 3.000
VZZ O2 C2 C3 109.470 3.000
VZZ H21 C2 H22 107.900 3.000
VZZ H21 C2 C3 109.470 3.000
VZZ H22 C2 C3 109.470 3.000
VZZ C2 C3 H31 109.470 3.000
VZZ C2 C3 H32 109.470 3.000
VZZ C2 C3 C4 111.000 3.000
VZZ H31 C3 H32 107.900 3.000
VZZ H31 C3 C4 109.470 3.000
VZZ H32 C3 C4 109.470 3.000
VZZ C3 C4 H41 109.470 3.000
VZZ C3 C4 H42 109.470 3.000
VZZ C3 C4 C5 111.000 3.000
VZZ H41 C4 H42 107.900 3.000
VZZ H41 C4 C5 109.470 3.000
VZZ H42 C4 C5 109.470 3.000
VZZ C4 C5 H51 109.470 3.000
VZZ C4 C5 H52 109.470 3.000
VZZ C4 C5 C6 111.000 3.000
VZZ H51 C5 H52 107.900 3.000
VZZ H51 C5 C6 109.470 3.000
VZZ H52 C5 C6 109.470 3.000
VZZ C5 C6 H61 109.470 3.000
VZZ C5 C6 H62 109.470 3.000
VZZ C5 C6 C7 111.000 3.000
VZZ H61 C6 H62 107.900 3.000
VZZ H61 C6 C7 109.470 3.000
VZZ H62 C6 C7 109.470 3.000
VZZ C6 C7 H71 109.470 3.000
VZZ C6 C7 H72 109.470 3.000
VZZ C6 C7 C8 111.000 3.000
VZZ H71 C7 H72 107.900 3.000
VZZ H71 C7 C8 109.470 3.000
VZZ H72 C7 C8 109.470 3.000
VZZ C7 C8 H81 109.470 3.000
VZZ C7 C8 H82 109.470 3.000
VZZ C7 C8 C9 111.000 3.000
VZZ H81 C8 H82 107.900 3.000
VZZ H81 C8 C9 109.470 3.000
VZZ H82 C8 C9 109.470 3.000
VZZ C8 C9 H91 109.470 3.000
VZZ C8 C9 H92 109.470 3.000
VZZ C8 C9 C10 111.000 3.000
VZZ H91 C9 H92 107.900 3.000
VZZ H91 C9 C10 109.470 3.000
VZZ H92 C9 C10 109.470 3.000
VZZ C9 C10 H101 109.470 3.000
VZZ C9 C10 H102 109.470 3.000
VZZ C9 C10 C11 111.000 3.000
VZZ H101 C10 H102 107.900 3.000
VZZ H101 C10 C11 109.470 3.000
VZZ H102 C10 C11 109.470 3.000
VZZ C10 C11 H111 109.470 3.000
VZZ C10 C11 H112 109.470 3.000
VZZ C10 C11 C12 109.470 3.000
VZZ H111 C11 H112 107.900 3.000
VZZ H111 C11 C12 109.470 3.000
VZZ H112 C11 C12 109.470 3.000
VZZ C11 C12 O3 118.500 3.000
VZZ C11 C12 O4 118.500 3.000
VZZ O3 C12 O4 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
VZZ var_1 O1 C1 S1 HS1 0.013 20.000 1
VZZ var_2 O1 C1 O2 C2 -0.054 20.000 1
VZZ var_3 C1 O2 C2 C3 180.000 20.000 1
VZZ var_4 O2 C2 C3 C4 180.000 20.000 3
VZZ var_5 C2 C3 C4 C5 -179.960 20.000 3
VZZ var_6 C3 C4 C5 C6 -179.960 20.000 3
VZZ var_7 C4 C5 C6 C7 180.000 20.000 3
VZZ var_8 C5 C6 C7 C8 179.960 20.000 3
VZZ var_9 C6 C7 C8 C9 179.960 20.000 3
VZZ var_10 C7 C8 C9 C10 180.000 20.000 3
VZZ var_11 C8 C9 C10 C11 180.000 20.000 3
VZZ var_12 C9 C10 C11 C12 180.000 20.000 3
VZZ var_13 C10 C11 C12 O4 179.751 20.000 3
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
VZZ plan-1 C12 0.020
VZZ plan-1 O3 0.020
VZZ plan-1 O4 0.020
VZZ plan-1 C11 0.020
VZZ plan-2 C1 0.020
VZZ plan-2 O2 0.020
VZZ plan-2 O1 0.020
VZZ plan-2 S1 0.020
# ------------------------------------------------------
|
