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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
SYR SYR 'SYRINGATE ' non-polymer 27 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SYR
#
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
SYR O3 O O -0.500 0.000 0.000 0.000
SYR C8 C C 0.000 -0.702 -0.002 -1.035
SYR O4 O O2 -0.500 -0.157 -0.001 -2.161
SYR C10 C CH3 0.000 1.334 0.000 -2.353
SYR H103 H H 0.000 1.766 0.865 -1.905
SYR H102 H H 0.000 1.767 -0.864 -1.906
SYR H101 H H 0.000 1.575 0.001 -3.391
SYR C6 C CR6 0.000 -2.173 -0.003 -0.929
SYR C1 C CR16 0.000 -2.959 0.000 -2.084
SYR H1 H H 0.000 -2.488 0.008 -3.059
SYR C2 C CR6 0.000 -4.336 -0.006 -1.981
SYR O5 O O2 0.000 -5.101 -0.006 -3.106
SYR C9 C CH3 0.000 -4.202 -0.005 -4.216
SYR H9C3 H H 0.000 -3.593 0.860 -4.177
SYR H9C2 H H 0.000 -3.590 -0.869 -4.177
SYR H9C1 H H 0.000 -4.756 -0.006 -5.119
SYR C3 C CR6 0.000 -4.941 -0.007 -0.727
SYR O1 O OH1 0.000 -6.297 -0.009 -0.629
SYR HA H H 0.000 -6.619 0.902 -0.605
SYR C4 C CR6 0.000 -4.162 -0.005 0.425
SYR C5 C CR16 0.000 -2.783 -0.004 0.329
SYR H5 H H 0.000 -2.176 -0.003 1.226
SYR O2 O O2 0.000 -4.756 -0.005 1.648
SYR C7 C CH3 0.000 -3.707 -0.003 2.618
SYR H7C3 H H 0.000 -3.107 -0.867 2.492
SYR H7C2 H H 0.000 -3.110 0.862 2.491
SYR H7C1 H H 0.000 -4.126 -0.003 3.591
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
SYR O3 n/a C8 START
SYR C8 O3 C6 .
SYR O4 C8 C10 .
SYR C10 O4 H101 .
SYR H103 C10 . .
SYR H102 C10 . .
SYR H101 C10 . .
SYR C6 C8 C1 .
SYR C1 C6 C2 .
SYR H1 C1 . .
SYR C2 C1 C3 .
SYR O5 C2 C9 .
SYR C9 O5 H9C1 .
SYR H9C3 C9 . .
SYR H9C2 C9 . .
SYR H9C1 C9 . .
SYR C3 C2 C4 .
SYR O1 C3 HA .
SYR HA O1 . .
SYR C4 C3 O2 .
SYR C5 C4 H5 .
SYR H5 C5 . .
SYR O2 C4 C7 .
SYR C7 O2 H7C1 .
SYR H7C3 C7 . .
SYR H7C2 C7 . .
SYR H7C1 C7 . END
SYR C6 C5 . 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
SYR C8 O3 deloc 1.220 0.020
SYR O4 C8 deloc 1.454 0.020
SYR C6 C8 single 1.500 0.020
SYR C10 O4 single 1.426 0.020
SYR H101 C10 single 1.059 0.020
SYR H102 C10 single 1.059 0.020
SYR H103 C10 single 1.059 0.020
SYR C6 C5 double 1.390 0.020
SYR C1 C6 single 1.390 0.020
SYR C5 C4 single 1.390 0.020
SYR H5 C5 single 1.083 0.020
SYR O2 C4 single 1.370 0.020
SYR C4 C3 double 1.487 0.020
SYR C7 O2 single 1.426 0.020
SYR H7C1 C7 single 1.059 0.020
SYR H7C2 C7 single 1.059 0.020
SYR H7C3 C7 single 1.059 0.020
SYR C2 C1 double 1.390 0.020
SYR H1 C1 single 1.083 0.020
SYR O5 C2 single 1.370 0.020
SYR C3 C2 single 1.487 0.020
SYR C9 O5 single 1.426 0.020
SYR H9C1 C9 single 1.059 0.020
SYR H9C2 C9 single 1.059 0.020
SYR H9C3 C9 single 1.059 0.020
SYR O1 C3 single 1.362 0.020
SYR HA O1 single 0.967 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
SYR O3 C8 O4 119.000 3.000
SYR O3 C8 C6 120.500 3.000
SYR O4 C8 C6 120.000 3.000
SYR C8 O4 C10 120.000 3.000
SYR O4 C10 H103 109.470 3.000
SYR O4 C10 H102 109.470 3.000
SYR O4 C10 H101 109.470 3.000
SYR H103 C10 H102 109.470 3.000
SYR H103 C10 H101 109.470 3.000
SYR H102 C10 H101 109.470 3.000
SYR C8 C6 C1 120.000 3.000
SYR C8 C6 C5 120.000 3.000
SYR C1 C6 C5 120.000 3.000
SYR C6 C1 H1 120.000 3.000
SYR C6 C1 C2 120.000 3.000
SYR H1 C1 C2 120.000 3.000
SYR C1 C2 O5 120.000 3.000
SYR C1 C2 C3 120.000 3.000
SYR O5 C2 C3 120.000 3.000
SYR C2 O5 C9 120.000 3.000
SYR O5 C9 H9C3 109.470 3.000
SYR O5 C9 H9C2 109.470 3.000
SYR O5 C9 H9C1 109.470 3.000
SYR H9C3 C9 H9C2 109.470 3.000
SYR H9C3 C9 H9C1 109.470 3.000
SYR H9C2 C9 H9C1 109.470 3.000
SYR C2 C3 O1 120.000 3.000
SYR C2 C3 C4 120.000 3.000
SYR O1 C3 C4 120.000 3.000
SYR C3 O1 HA 109.470 3.000
SYR C3 C4 C5 120.000 3.000
SYR C3 C4 O2 120.000 3.000
SYR C5 C4 O2 120.000 3.000
SYR C4 C5 H5 120.000 3.000
SYR C4 C5 C6 120.000 3.000
SYR H5 C5 C6 120.000 3.000
SYR C4 O2 C7 120.000 3.000
SYR O2 C7 H7C3 109.470 3.000
SYR O2 C7 H7C2 109.470 3.000
SYR O2 C7 H7C1 109.470 3.000
SYR H7C3 C7 H7C2 109.470 3.000
SYR H7C3 C7 H7C1 109.470 3.000
SYR H7C2 C7 H7C1 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
SYR var_1 O3 C8 O4 C10 0.084 20.000 1
SYR var_2 C8 O4 C10 H101 179.990 20.000 1
SYR var_3 O3 C8 C6 C1 179.741 20.000 1
SYR CONST_1 C8 C6 C5 C4 180.000 0.000 0
SYR CONST_2 C8 C6 C1 C2 180.000 0.000 0
SYR CONST_3 C6 C1 C2 C3 0.000 0.000 0
SYR var_4 C1 C2 O5 C9 0.231 20.000 1
SYR var_5 C2 O5 C9 H9C1 179.970 20.000 1
SYR CONST_4 C1 C2 C3 C4 0.000 0.000 0
SYR var_6 C2 C3 O1 HA -90.045 20.000 1
SYR CONST_5 C2 C3 C4 O2 180.000 0.000 0
SYR CONST_6 C3 C4 C5 C6 0.000 0.000 0
SYR var_7 C3 C4 O2 C7 -179.987 20.000 1
SYR var_8 C4 O2 C7 H7C1 -179.980 20.000 1
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
SYR plan-1 C8 0.020
SYR plan-1 O3 0.020
SYR plan-1 O4 0.020
SYR plan-1 C6 0.020
SYR plan-2 C6 0.020
SYR plan-2 C8 0.020
SYR plan-2 C5 0.020
SYR plan-2 C1 0.020
SYR plan-2 C4 0.020
SYR plan-2 C2 0.020
SYR plan-2 C3 0.020
SYR plan-2 H5 0.020
SYR plan-2 O2 0.020
SYR plan-2 H1 0.020
SYR plan-2 O5 0.020
SYR plan-2 O1 0.020
# ------------------------------------------------------
|
