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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
GRO GRO 'R-2-PHENYL-PROPRIONIC ACID ' non-polymer 20 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GRO
#
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
GRO O1 O OC -0.500 0.000 0.000 0.000
GRO C1 C C 0.000 -0.753 0.018 -0.999
GRO O2 O OC -0.500 -0.264 0.030 -2.150
GRO C2 C CH1 0.000 -2.248 0.027 -0.815
GRO HC2 H H 0.000 -2.681 -0.861 -1.296
GRO C3 C CH3 0.000 -2.832 1.289 -1.452
GRO HC33 H H 0.000 -2.605 1.301 -2.487
GRO HC32 H H 0.000 -3.884 1.296 -1.323
GRO HC31 H H 0.000 -2.415 2.146 -0.990
GRO "C1'" C CR6 0.000 -2.573 0.011 0.656
GRO "C2'" C CR16 0.000 -2.126 1.031 1.473
GRO "HC2'" H H 0.000 -1.539 1.840 1.057
GRO "C3'" C CR16 0.000 -2.427 1.019 2.822
GRO "HC3'" H H 0.000 -2.082 1.822 3.462
GRO "C4'" C CR16 0.000 -3.169 -0.019 3.355
GRO "HC4'" H H 0.000 -3.403 -0.031 4.412
GRO "C5'" C CR16 0.000 -3.613 -1.041 2.538
GRO "HC5'" H H 0.000 -4.194 -1.854 2.954
GRO "C6'" C CR16 0.000 -3.314 -1.026 1.188
GRO "HC6'" H H 0.000 -3.660 -1.828 0.548
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
GRO O1 n/a C1 START
GRO C1 O1 C2 .
GRO O2 C1 . .
GRO C2 C1 "C1'" .
GRO HC2 C2 . .
GRO C3 C2 HC31 .
GRO HC33 C3 . .
GRO HC32 C3 . .
GRO HC31 C3 . .
GRO "C1'" C2 "C2'" .
GRO "C2'" "C1'" "C3'" .
GRO "HC2'" "C2'" . .
GRO "C3'" "C2'" "C4'" .
GRO "HC3'" "C3'" . .
GRO "C4'" "C3'" "C5'" .
GRO "HC4'" "C4'" . .
GRO "C5'" "C4'" "C6'" .
GRO "HC5'" "C5'" . .
GRO "C6'" "C5'" "HC6'" .
GRO "HC6'" "C6'" . END
GRO "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
GRO O2 C1 deloc 1.250 0.020
GRO C1 O1 deloc 1.250 0.020
GRO C2 C1 single 1.500 0.020
GRO C3 C2 single 1.524 0.020
GRO "C1'" C2 single 1.480 0.020
GRO HC2 C2 single 1.099 0.020
GRO HC31 C3 single 1.059 0.020
GRO HC32 C3 single 1.059 0.020
GRO HC33 C3 single 1.059 0.020
GRO "C1'" "C6'" double 1.390 0.020
GRO "C2'" "C1'" single 1.390 0.020
GRO "C6'" "C5'" single 1.390 0.020
GRO "HC6'" "C6'" single 1.083 0.020
GRO "C5'" "C4'" double 1.390 0.020
GRO "HC5'" "C5'" single 1.083 0.020
GRO "C4'" "C3'" single 1.390 0.020
GRO "HC4'" "C4'" single 1.083 0.020
GRO "C3'" "C2'" double 1.390 0.020
GRO "HC3'" "C3'" single 1.083 0.020
GRO "HC2'" "C2'" 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
GRO O1 C1 O2 123.000 3.000
GRO O1 C1 C2 118.500 3.000
GRO O2 C1 C2 118.500 3.000
GRO C1 C2 HC2 108.810 3.000
GRO C1 C2 C3 109.470 3.000
GRO C1 C2 "C1'" 109.500 3.000
GRO HC2 C2 C3 108.340 3.000
GRO HC2 C2 "C1'" 109.470 3.000
GRO C3 C2 "C1'" 109.470 3.000
GRO C2 C3 HC33 109.470 3.000
GRO C2 C3 HC32 109.470 3.000
GRO C2 C3 HC31 109.470 3.000
GRO HC33 C3 HC32 109.470 3.000
GRO HC33 C3 HC31 109.470 3.000
GRO HC32 C3 HC31 109.470 3.000
GRO C2 "C1'" "C2'" 120.000 3.000
GRO C2 "C1'" "C6'" 120.000 3.000
GRO "C2'" "C1'" "C6'" 120.000 3.000
GRO "C1'" "C2'" "HC2'" 120.000 3.000
GRO "C1'" "C2'" "C3'" 120.000 3.000
GRO "HC2'" "C2'" "C3'" 120.000 3.000
GRO "C2'" "C3'" "HC3'" 120.000 3.000
GRO "C2'" "C3'" "C4'" 120.000 3.000
GRO "HC3'" "C3'" "C4'" 120.000 3.000
GRO "C3'" "C4'" "HC4'" 120.000 3.000
GRO "C3'" "C4'" "C5'" 120.000 3.000
GRO "HC4'" "C4'" "C5'" 120.000 3.000
GRO "C4'" "C5'" "HC5'" 120.000 3.000
GRO "C4'" "C5'" "C6'" 120.000 3.000
GRO "HC5'" "C5'" "C6'" 120.000 3.000
GRO "C5'" "C6'" "HC6'" 120.000 3.000
GRO "C5'" "C6'" "C1'" 120.000 3.000
GRO "HC6'" "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
GRO var_1 O1 C1 C2 "C1'" -0.001 20.000 3
GRO var_2 C1 C2 C3 HC31 -59.972 20.000 3
GRO var_3 C1 C2 "C1'" "C2'" 59.741 20.000 1
GRO CONST_1 C2 "C1'" "C6'" "C5'" 180.000 0.000 0
GRO CONST_2 C2 "C1'" "C2'" "C3'" 180.000 0.000 0
GRO CONST_3 "C1'" "C2'" "C3'" "C4'" 0.000 0.000 0
GRO CONST_4 "C2'" "C3'" "C4'" "C5'" 0.000 0.000 0
GRO CONST_5 "C3'" "C4'" "C5'" "C6'" 0.000 0.000 0
GRO CONST_6 "C4'" "C5'" "C6'" "C1'" 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
GRO chir_01 C2 C1 C3 "C1'" positiv
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
GRO plan-1 C1 0.020
GRO plan-1 O2 0.020
GRO plan-1 O1 0.020
GRO plan-1 C2 0.020
GRO plan-2 "C1'" 0.020
GRO plan-2 C2 0.020
GRO plan-2 "C6'" 0.020
GRO plan-2 "C2'" 0.020
GRO plan-2 "C5'" 0.020
GRO plan-2 "C4'" 0.020
GRO plan-2 "C3'" 0.020
GRO plan-2 "HC6'" 0.020
GRO plan-2 "HC5'" 0.020
GRO plan-2 "HC4'" 0.020
GRO plan-2 "HC3'" 0.020
GRO plan-2 "HC2'" 0.020
# ------------------------------------------------------
|
