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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
GD7 GD7 '(1R)-1,2,2-TRIMETHYLPROPYL (R)-METHY' non-polymer 27 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GD7
#
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
GD7 O11 O O 0.000 0.000 0.000 0.000
GD7 P1 P P 0.000 -0.938 -1.089 0.353
GD7 HP1 H H 0.000 -1.281 -1.789 -0.790
GD7 C7 C CH3 0.000 -0.138 -2.218 1.540
GD7 H73 H H 0.000 0.735 -2.632 1.105
GD7 H72 H H 0.000 0.127 -1.683 2.416
GD7 H71 H H 0.000 -0.807 -2.999 1.795
GD7 OH O O2 0.000 -2.263 -0.462 1.017
GD7 C5 C CH1 0.000 -2.841 0.408 0.043
GD7 H5 H H 0.000 -2.225 0.400 -0.867
GD7 C4 C CH3 0.000 -2.906 1.831 0.604
GD7 H43 H H 0.000 -3.335 2.477 -0.117
GD7 H42 H H 0.000 -3.500 1.839 1.482
GD7 H41 H H 0.000 -1.928 2.165 0.838
GD7 C6 C CT 0.000 -4.255 -0.071 -0.295
GD7 C3 C CH3 0.000 -4.190 -1.493 -0.855
GD7 H33 H H 0.000 -5.168 -1.827 -1.089
GD7 H32 H H 0.000 -3.596 -1.502 -1.732
GD7 H31 H H 0.000 -3.762 -2.139 -0.133
GD7 C2 C CH3 0.000 -4.874 0.861 -1.337
GD7 H23 H H 0.000 -5.853 0.530 -1.572
GD7 H22 H H 0.000 -4.919 1.846 -0.950
GD7 H21 H H 0.000 -4.281 0.854 -2.215
GD7 C1 C CH3 0.000 -5.112 -0.060 0.973
GD7 H13 H H 0.000 -6.091 -0.393 0.741
GD7 H12 H H 0.000 -4.684 -0.705 1.696
GD7 H11 H H 0.000 -5.158 0.924 1.361
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
GD7 O11 n/a P1 START
GD7 P1 O11 OH .
GD7 HP1 P1 . .
GD7 C7 P1 H71 .
GD7 H73 C7 . .
GD7 H72 C7 . .
GD7 H71 C7 . .
GD7 OH P1 C5 .
GD7 C5 OH C6 .
GD7 H5 C5 . .
GD7 C4 C5 H41 .
GD7 H43 C4 . .
GD7 H42 C4 . .
GD7 H41 C4 . .
GD7 C6 C5 C1 .
GD7 C3 C6 H31 .
GD7 H33 C3 . .
GD7 H32 C3 . .
GD7 H31 C3 . .
GD7 C2 C6 H21 .
GD7 H23 C2 . .
GD7 H22 C2 . .
GD7 H21 C2 . .
GD7 C1 C6 H11 .
GD7 H13 C1 . .
GD7 H12 C1 . .
GD7 H11 C1 . 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
GD7 C1 C6 single 1.524 0.020
GD7 H11 C1 single 1.059 0.020
GD7 H12 C1 single 1.059 0.020
GD7 H13 C1 single 1.059 0.020
GD7 C2 C6 single 1.524 0.020
GD7 H21 C2 single 1.059 0.020
GD7 H22 C2 single 1.059 0.020
GD7 H23 C2 single 1.059 0.020
GD7 C3 C6 single 1.524 0.020
GD7 H31 C3 single 1.059 0.020
GD7 H32 C3 single 1.059 0.020
GD7 H33 C3 single 1.059 0.020
GD7 C4 C5 single 1.524 0.020
GD7 H41 C4 single 1.059 0.020
GD7 H42 C4 single 1.059 0.020
GD7 H43 C4 single 1.059 0.020
GD7 C6 C5 single 1.524 0.020
GD7 C5 OH single 1.426 0.020
GD7 H5 C5 single 1.099 0.020
GD7 C7 P1 single 1.812 0.020
GD7 H71 C7 single 1.059 0.020
GD7 H72 C7 single 1.059 0.020
GD7 H73 C7 single 1.059 0.020
GD7 OH P1 single 1.610 0.020
GD7 P1 O11 double 1.480 0.020
GD7 HP1 P1 single 1.383 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
GD7 O11 P1 HP1 109.500 3.000
GD7 O11 P1 C7 109.500 3.000
GD7 O11 P1 OH 109.500 3.000
GD7 HP1 P1 C7 109.500 3.000
GD7 HP1 P1 OH 109.500 3.000
GD7 C7 P1 OH 109.500 3.000
GD7 P1 C7 H73 109.500 3.000
GD7 P1 C7 H72 109.500 3.000
GD7 P1 C7 H71 109.500 3.000
GD7 H73 C7 H72 109.470 3.000
GD7 H73 C7 H71 109.470 3.000
GD7 H72 C7 H71 109.470 3.000
GD7 P1 OH C5 120.500 3.000
GD7 OH C5 H5 109.470 3.000
GD7 OH C5 C4 109.470 3.000
GD7 OH C5 C6 109.470 3.000
GD7 H5 C5 C4 108.340 3.000
GD7 H5 C5 C6 108.340 3.000
GD7 C4 C5 C6 111.000 3.000
GD7 C5 C4 H43 109.470 3.000
GD7 C5 C4 H42 109.470 3.000
GD7 C5 C4 H41 109.470 3.000
GD7 H43 C4 H42 109.470 3.000
GD7 H43 C4 H41 109.470 3.000
GD7 H42 C4 H41 109.470 3.000
GD7 C5 C6 C3 111.000 3.000
GD7 C5 C6 C2 111.000 3.000
GD7 C5 C6 C1 111.000 3.000
GD7 C3 C6 C2 111.000 3.000
GD7 C3 C6 C1 111.000 3.000
GD7 C2 C6 C1 111.000 3.000
GD7 C6 C3 H33 109.470 3.000
GD7 C6 C3 H32 109.470 3.000
GD7 C6 C3 H31 109.470 3.000
GD7 H33 C3 H32 109.470 3.000
GD7 H33 C3 H31 109.470 3.000
GD7 H32 C3 H31 109.470 3.000
GD7 C6 C2 H23 109.470 3.000
GD7 C6 C2 H22 109.470 3.000
GD7 C6 C2 H21 109.470 3.000
GD7 H23 C2 H22 109.470 3.000
GD7 H23 C2 H21 109.470 3.000
GD7 H22 C2 H21 109.470 3.000
GD7 C6 C1 H13 109.470 3.000
GD7 C6 C1 H12 109.470 3.000
GD7 C6 C1 H11 109.470 3.000
GD7 H13 C1 H12 109.470 3.000
GD7 H13 C1 H11 109.470 3.000
GD7 H12 C1 H11 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
GD7 var_1 O11 P1 C7 H71 179.970 20.000 1
GD7 var_2 O11 P1 OH C5 60.021 20.000 1
GD7 var_3 P1 OH C5 C6 120.033 20.000 1
GD7 var_4 OH C5 C4 H41 60.060 20.000 3
GD7 var_5 OH C5 C6 C1 59.963 20.000 1
GD7 var_6 C5 C6 C3 H31 59.991 20.000 1
GD7 var_7 C5 C6 C2 H21 59.994 20.000 1
GD7 var_8 C5 C6 C1 H11 60.069 20.000 1
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
GD7 chir_01 C5 C4 C6 OH positiv
GD7 chir_02 C6 C1 C2 C3 positiv
# ------------------------------------------------------
|
