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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
CDI CDI '2C-METHYL-D-ERYTHRITOL 2,4-CYCLODIPH' non-polymer 26 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CDI
#
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
CDI OA2 O OP -0.500 0.000 0.000 0.000
CDI PA P P 0.000 -1.413 -0.328 0.310
CDI OA1 O OP -0.500 -1.482 -0.993 1.633
CDI OB1 O O2 0.000 -1.995 -1.314 -0.823
CDI PB P P 0.000 -2.317 -0.374 -2.104
CDI OB3 O OP -0.500 -1.837 1.010 -1.876
CDI OB2 O OP -0.500 -1.590 -0.940 -3.266
CDI OB4 O O2 0.000 -3.887 -0.451 -2.417
CDI OA3 O O2 0.000 -2.291 1.019 0.323
CDI C1 C CH2 0.000 -3.576 0.721 0.833
CDI HC11 H H 0.000 -4.117 1.665 0.924
CDI HC12 H H 0.000 -3.439 0.284 1.824
CDI C2 C CH1 0.000 -4.372 -0.240 -0.042
CDI HC2 H H 0.000 -3.817 -1.185 -0.125
CDI O1 O OH1 0.000 -5.635 -0.501 0.601
CDI HO1 H H 0.000 -5.482 -0.896 1.470
CDI C3 C CT 0.000 -4.645 0.295 -1.447
CDI C5 C CH3 0.000 -4.425 1.794 -1.573
CDI HC53 H H 0.000 -5.048 2.301 -0.883
CDI HC52 H H 0.000 -3.411 2.019 -1.366
CDI HC51 H H 0.000 -4.662 2.103 -2.557
CDI C4 C CH2 0.000 -6.140 0.024 -1.760
CDI HC41 H H 0.000 -6.764 0.567 -1.046
CDI HC42 H H 0.000 -6.340 -1.046 -1.677
CDI O2 O OH1 0.000 -6.436 0.465 -3.085
CDI HO2 H H 0.000 -7.368 0.296 -3.279
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
CDI OA2 n/a PA START
CDI PA OA2 OA3 .
CDI OA1 PA . .
CDI OB1 PA PB .
CDI PB OB1 OB4 .
CDI OB3 PB . .
CDI OB2 PB . .
CDI OB4 PB . .
CDI OA3 PA C1 .
CDI C1 OA3 C2 .
CDI HC11 C1 . .
CDI HC12 C1 . .
CDI C2 C1 C3 .
CDI HC2 C2 . .
CDI O1 C2 HO1 .
CDI HO1 O1 . .
CDI C3 C2 C4 .
CDI C5 C3 HC51 .
CDI HC53 C5 . .
CDI HC52 C5 . .
CDI HC51 C5 . .
CDI C4 C3 O2 .
CDI HC41 C4 . .
CDI HC42 C4 . .
CDI O2 C4 HO2 .
CDI HO2 O2 . END
CDI C3 OB4 . 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
CDI C4 C3 single 1.524 0.020
CDI O2 C4 single 1.432 0.020
CDI HC41 C4 single 1.092 0.020
CDI HC42 C4 single 1.092 0.020
CDI C3 OB4 single 1.426 0.020
CDI C3 C2 single 1.524 0.020
CDI C5 C3 single 1.524 0.020
CDI OB4 PB single 1.610 0.020
CDI OB2 PB deloc 1.510 0.020
CDI OB3 PB deloc 1.510 0.020
CDI PB OB1 single 1.610 0.020
CDI OA3 PA single 1.610 0.020
CDI OA1 PA deloc 1.510 0.020
CDI PA OA2 deloc 1.510 0.020
CDI OB1 PA single 1.610 0.020
CDI C1 OA3 single 1.426 0.020
CDI C2 C1 single 1.524 0.020
CDI HC11 C1 single 1.092 0.020
CDI HC12 C1 single 1.092 0.020
CDI O1 C2 single 1.432 0.020
CDI HC2 C2 single 1.099 0.020
CDI HO1 O1 single 0.967 0.020
CDI HC51 C5 single 1.059 0.020
CDI HC52 C5 single 1.059 0.020
CDI HC53 C5 single 1.059 0.020
CDI HO2 O2 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
CDI OA2 PA OA1 119.900 3.000
CDI OA2 PA OB1 108.200 3.000
CDI OA2 PA OA3 108.200 3.000
CDI OA1 PA OB1 108.200 3.000
CDI OA1 PA OA3 108.200 3.000
CDI OB1 PA OA3 102.600 3.000
CDI PA OB1 PB 120.500 3.000
CDI OB1 PB OB3 108.200 3.000
CDI OB1 PB OB2 108.200 3.000
CDI OB1 PB OB4 102.600 3.000
CDI OB3 PB OB2 119.900 3.000
CDI OB3 PB OB4 108.200 3.000
CDI OB2 PB OB4 108.200 3.000
CDI PB OB4 C3 120.000 3.000
CDI PA OA3 C1 120.500 3.000
CDI OA3 C1 HC11 109.470 3.000
CDI OA3 C1 HC12 109.470 3.000
CDI OA3 C1 C2 109.470 3.000
CDI HC11 C1 HC12 107.900 3.000
CDI HC11 C1 C2 109.470 3.000
CDI HC12 C1 C2 109.470 3.000
CDI C1 C2 HC2 108.340 3.000
CDI C1 C2 O1 109.470 3.000
CDI C1 C2 C3 111.000 3.000
CDI HC2 C2 O1 109.470 3.000
CDI HC2 C2 C3 108.340 3.000
CDI O1 C2 C3 109.470 3.000
CDI C2 O1 HO1 109.470 3.000
CDI C2 C3 C5 111.000 3.000
CDI C2 C3 C4 111.000 3.000
CDI C2 C3 OB4 109.470 3.000
CDI C5 C3 C4 111.000 3.000
CDI C5 C3 OB4 109.470 3.000
CDI C4 C3 OB4 109.470 3.000
CDI C3 C5 HC53 109.470 3.000
CDI C3 C5 HC52 109.470 3.000
CDI C3 C5 HC51 109.470 3.000
CDI HC53 C5 HC52 109.470 3.000
CDI HC53 C5 HC51 109.470 3.000
CDI HC52 C5 HC51 109.470 3.000
CDI C3 C4 HC41 109.470 3.000
CDI C3 C4 HC42 109.470 3.000
CDI C3 C4 O2 109.470 3.000
CDI HC41 C4 HC42 107.900 3.000
CDI HC41 C4 O2 109.470 3.000
CDI HC42 C4 O2 109.470 3.000
CDI C4 O2 HO2 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
CDI var_1 OA2 PA OB1 PB -77.589 20.000 1
CDI var_2 PA OB1 PB OB4 -118.401 20.000 1
CDI var_3 OB1 PB OB4 C3 74.049 20.000 1
CDI var_4 OA2 PA OA3 C1 -170.424 20.000 1
CDI var_5 PA OA3 C1 C2 -64.221 20.000 1
CDI var_6 OA3 C1 C2 C3 -61.295 20.000 3
CDI var_7 C1 C2 O1 HO1 -60.007 20.000 1
CDI var_8 C1 C2 C3 C4 -134.235 20.000 1
CDI var_9 C2 C3 OB4 PB -58.212 20.000 1
CDI var_10 C2 C3 C5 HC51 -178.122 20.000 1
CDI var_11 C2 C3 C4 O2 -177.955 20.000 1
CDI var_12 C3 C4 O2 HO2 -179.981 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
CDI chir_01 C3 C4 OB4 C2 positiv
CDI chir_02 C2 C3 C1 O1 negativ
# ------------------------------------------------------
|
