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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
791 791 '2-PHENYLMALONIC ACID ' non-polymer 19 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_791
#
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
791 O19 O OC -0.500 0.000 0.000 0.000
791 C14 C C 0.000 -1.008 -0.502 -0.545
791 O18 O OC -0.500 -1.107 -1.744 -0.655
791 C12 C CH1 0.000 -2.104 0.391 -1.069
791 H12 H H 0.000 -2.223 0.229 -2.149
791 C13 C C 0.000 -1.743 1.832 -0.814
791 O17 O OC -0.500 -2.487 2.548 -0.107
791 O16 O OC -0.500 -0.699 2.312 -1.309
791 C4 C CR6 0.000 -3.396 0.065 -0.366
791 C3 C CR16 0.000 -4.490 -0.363 -1.095
791 H3 H H 0.000 -4.418 -0.465 -2.171
791 C2 C CR16 0.000 -5.676 -0.662 -0.450
791 H2 H H 0.000 -6.533 -0.998 -1.021
791 C5 C CR16 0.000 -3.487 0.189 1.007
791 H5 H H 0.000 -2.628 0.517 1.579
791 C6 C CR16 0.000 -4.674 -0.105 1.652
791 H6 H H 0.000 -4.747 -0.001 2.727
791 C1 C CR16 0.000 -5.768 -0.532 0.923
791 H1 H H 0.000 -6.697 -0.766 1.428
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
791 O19 n/a C14 START
791 C14 O19 C12 .
791 O18 C14 . .
791 C12 C14 C4 .
791 H12 C12 . .
791 C13 C12 O16 .
791 O17 C13 . .
791 O16 C13 . .
791 C4 C12 C5 .
791 C3 C4 C2 .
791 H3 C3 . .
791 C2 C3 H2 .
791 H2 C2 . .
791 C5 C4 C6 .
791 H5 C5 . .
791 C6 C5 C1 .
791 H6 C6 . .
791 C1 C6 H1 .
791 H1 C1 . END
791 C1 C2 . 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
791 C1 C2 double 1.390 0.020
791 C1 C6 single 1.390 0.020
791 H1 C1 single 1.083 0.020
791 C2 C3 single 1.390 0.020
791 H2 C2 single 1.083 0.020
791 C3 C4 double 1.390 0.020
791 H3 C3 single 1.083 0.020
791 C5 C4 single 1.390 0.020
791 C4 C12 single 1.480 0.020
791 C6 C5 double 1.390 0.020
791 H5 C5 single 1.083 0.020
791 H6 C6 single 1.083 0.020
791 C13 C12 single 1.500 0.020
791 C12 C14 single 1.500 0.020
791 H12 C12 single 1.099 0.020
791 O16 C13 deloc 1.250 0.020
791 O17 C13 deloc 1.250 0.020
791 O18 C14 deloc 1.250 0.020
791 C14 O19 deloc 1.250 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
791 O19 C14 O18 123.000 3.000
791 O19 C14 C12 118.500 3.000
791 O18 C14 C12 118.500 3.000
791 C14 C12 H12 108.810 3.000
791 C14 C12 C13 111.000 3.000
791 C14 C12 C4 109.500 3.000
791 H12 C12 C13 108.810 3.000
791 H12 C12 C4 109.470 3.000
791 C13 C12 C4 109.500 3.000
791 C12 C13 O17 118.500 3.000
791 C12 C13 O16 118.500 3.000
791 O17 C13 O16 123.000 3.000
791 C12 C4 C3 120.000 3.000
791 C12 C4 C5 120.000 3.000
791 C3 C4 C5 120.000 3.000
791 C4 C3 H3 120.000 3.000
791 C4 C3 C2 120.000 3.000
791 H3 C3 C2 120.000 3.000
791 C3 C2 H2 120.000 3.000
791 C3 C2 C1 120.000 3.000
791 H2 C2 C1 120.000 3.000
791 C4 C5 H5 120.000 3.000
791 C4 C5 C6 120.000 3.000
791 H5 C5 C6 120.000 3.000
791 C5 C6 H6 120.000 3.000
791 C5 C6 C1 120.000 3.000
791 H6 C6 C1 120.000 3.000
791 C6 C1 H1 120.000 3.000
791 C6 C1 C2 120.000 3.000
791 H1 C1 C2 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
791 var_1 O19 C14 C12 C4 -119.967 20.000 3
791 var_2 C14 C12 C13 O16 59.989 20.000 3
791 var_3 C14 C12 C4 C5 59.723 20.000 1
791 CONST_1 C12 C4 C3 C2 180.000 0.000 0
791 CONST_2 C4 C3 C2 C1 0.000 0.000 0
791 CONST_3 C12 C4 C5 C6 180.000 0.000 0
791 CONST_4 C4 C5 C6 C1 0.000 0.000 0
791 CONST_5 C5 C6 C1 C2 0.000 0.000 0
791 CONST_6 C6 C1 C2 C3 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
791 chir_01 C12 C4 C13 C14 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
791 plan-1 C1 0.020
791 plan-1 C2 0.020
791 plan-1 C6 0.020
791 plan-1 H1 0.020
791 plan-1 C3 0.020
791 plan-1 C4 0.020
791 plan-1 C5 0.020
791 plan-1 H2 0.020
791 plan-1 H3 0.020
791 plan-1 C12 0.020
791 plan-1 H5 0.020
791 plan-1 H6 0.020
791 plan-2 C13 0.020
791 plan-2 C12 0.020
791 plan-2 O16 0.020
791 plan-2 O17 0.020
791 plan-3 C14 0.020
791 plan-3 C12 0.020
791 plan-3 O18 0.020
791 plan-3 O19 0.020
# ------------------------------------------------------
|
