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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
VGL VGL 'PYRAZINE-2-CARBOXYLIC ACID ' non-polymer 12 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VGL
#
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
VGL O2 O OC -0.500 0.000 0.000 0.000
VGL C2 C C 0.000 -1.170 0.443 -0.001
VGL O1 O OC -0.500 -1.372 1.677 -0.003
VGL C1 C CR6 0.000 -2.316 -0.494 0.002
VGL N2 N NRD6 0.000 -2.104 -1.807 0.000
VGL C3 C CR16 0.000 -3.127 -2.639 0.002
VGL H3 H H 0.000 -2.954 -3.708 0.000
VGL C4 C CR16 0.000 -4.424 -2.147 0.007
VGL H4 H H 0.000 -5.262 -2.833 0.013
VGL N5 N NRD6 0.000 -4.640 -0.843 0.004
VGL C6 C CR16 0.000 -3.622 -0.003 0.002
VGL H6 H H 0.000 -3.800 1.065 0.001
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
VGL O2 n/a C2 START
VGL C2 O2 C1 .
VGL O1 C2 . .
VGL C1 C2 N2 .
VGL N2 C1 C3 .
VGL C3 N2 C4 .
VGL H3 C3 . .
VGL C4 C3 N5 .
VGL H4 C4 . .
VGL N5 C4 C6 .
VGL C6 N5 H6 .
VGL H6 C6 . END
VGL C1 C6 . 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
VGL C1 C2 single 1.500 0.020
VGL C1 C6 single 1.390 0.020
VGL N2 C1 double 1.350 0.020
VGL C4 C3 double 1.390 0.020
VGL C3 N2 single 1.337 0.020
VGL N5 C4 single 1.337 0.020
VGL O1 C2 deloc 1.250 0.020
VGL C2 O2 deloc 1.250 0.020
VGL C6 N5 double 1.337 0.020
VGL H6 C6 single 1.083 0.020
VGL H3 C3 single 1.083 0.020
VGL H4 C4 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
VGL O2 C2 O1 123.000 3.000
VGL O2 C2 C1 120.000 3.000
VGL O1 C2 C1 120.000 3.000
VGL C2 C1 N2 120.000 3.000
VGL C2 C1 C6 120.000 3.000
VGL N2 C1 C6 120.000 3.000
VGL C1 N2 C3 120.000 3.000
VGL N2 C3 H3 120.000 3.000
VGL N2 C3 C4 120.000 3.000
VGL H3 C3 C4 120.000 3.000
VGL C3 C4 H4 120.000 3.000
VGL C3 C4 N5 120.000 3.000
VGL H4 C4 N5 120.000 3.000
VGL C4 N5 C6 120.000 3.000
VGL N5 C6 H6 120.000 3.000
VGL N5 C6 C1 120.000 3.000
VGL H6 C6 C1 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
VGL var_1 O2 C2 C1 N2 -0.295 20.000 1
VGL CONST_1 C2 C1 C6 N5 180.000 0.000 0
VGL CONST_2 C2 C1 N2 C3 180.000 0.000 0
VGL CONST_3 C1 N2 C3 C4 0.000 0.000 0
VGL CONST_4 N2 C3 C4 N5 0.000 0.000 0
VGL CONST_5 C3 C4 N5 C6 0.000 0.000 0
VGL CONST_6 C4 N5 C6 C1 0.000 0.000 0
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
VGL plan-1 C1 0.020
VGL plan-1 C2 0.020
VGL plan-1 C6 0.020
VGL plan-1 N2 0.020
VGL plan-1 C3 0.020
VGL plan-1 C4 0.020
VGL plan-1 N5 0.020
VGL plan-1 H3 0.020
VGL plan-1 H4 0.020
VGL plan-1 H6 0.020
VGL plan-2 C2 0.020
VGL plan-2 C1 0.020
VGL plan-2 O1 0.020
VGL plan-2 O2 0.020
# ------------------------------------------------------
|
