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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
DII DII 'METHYLPHOSPHONIC ACID DIISOPROPYL ES' non-polymer 28 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DII
#
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
DII O1 O O 0.000 0.000 0.000 0.000
DII P1 P P 0.000 -1.460 0.241 -0.021
DII C7 C CH3 0.000 -2.311 -1.243 -0.650
DII H73 H H 0.000 -1.974 -1.457 -1.632
DII H72 H H 0.000 -2.100 -2.068 -0.019
DII H71 H H 0.000 -3.357 -1.073 -0.668
DII O3 O O2 0.000 -1.972 0.563 1.469
DII C4 C CH1 0.000 -1.222 1.687 1.931
DII H4 H H 0.000 -0.590 2.065 1.115
DII C6 C CH3 0.000 -0.339 1.264 3.105
DII H63 H H 0.000 0.326 0.500 2.792
DII H62 H H 0.000 0.219 2.097 3.447
DII H61 H H 0.000 -0.947 0.900 3.892
DII C5 C CH3 0.000 -2.182 2.788 2.385
DII H53 H H 0.000 -2.850 3.024 1.597
DII H52 H H 0.000 -2.734 2.453 3.225
DII H51 H H 0.000 -1.630 3.653 2.649
DII O2 O O2 0.000 -1.781 1.491 -0.983
DII C1 C CH1 0.000 -1.110 1.246 -2.220
DII H1 H H 0.000 -0.650 0.248 -2.196
DII C3 C CH3 0.000 -0.023 2.302 -2.426
DII H33 H H 0.000 0.627 2.310 -1.590
DII H32 H H 0.000 0.531 2.075 -3.301
DII H31 H H 0.000 -0.472 3.256 -2.532
DII C2 C CH3 0.000 -2.115 1.317 -3.369
DII H23 H H 0.000 -2.868 0.585 -3.227
DII H22 H H 0.000 -2.559 2.279 -3.393
DII H21 H H 0.000 -1.618 1.136 -4.287
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
DII O1 n/a P1 START
DII P1 O1 O2 .
DII C7 P1 H71 .
DII H73 C7 . .
DII H72 C7 . .
DII H71 C7 . .
DII O3 P1 C4 .
DII C4 O3 C5 .
DII H4 C4 . .
DII C6 C4 H61 .
DII H63 C6 . .
DII H62 C6 . .
DII H61 C6 . .
DII C5 C4 H51 .
DII H53 C5 . .
DII H52 C5 . .
DII H51 C5 . .
DII O2 P1 C1 .
DII C1 O2 C2 .
DII H1 C1 . .
DII C3 C1 H31 .
DII H33 C3 . .
DII H32 C3 . .
DII H31 C3 . .
DII C2 C1 H21 .
DII H23 C2 . .
DII H22 C2 . .
DII H21 C2 . 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
DII P1 O1 double 1.480 0.020
DII O2 P1 single 1.610 0.020
DII O3 P1 single 1.610 0.020
DII C7 P1 single 1.812 0.020
DII C1 O2 single 1.426 0.020
DII C2 C1 single 1.524 0.020
DII C3 C1 single 1.524 0.020
DII H1 C1 single 1.099 0.020
DII H21 C2 single 1.059 0.020
DII H22 C2 single 1.059 0.020
DII H23 C2 single 1.059 0.020
DII H31 C3 single 1.059 0.020
DII H32 C3 single 1.059 0.020
DII H33 C3 single 1.059 0.020
DII C4 O3 single 1.426 0.020
DII C5 C4 single 1.524 0.020
DII C6 C4 single 1.524 0.020
DII H4 C4 single 1.099 0.020
DII H51 C5 single 1.059 0.020
DII H52 C5 single 1.059 0.020
DII H53 C5 single 1.059 0.020
DII H61 C6 single 1.059 0.020
DII H62 C6 single 1.059 0.020
DII H63 C6 single 1.059 0.020
DII H71 C7 single 1.059 0.020
DII H72 C7 single 1.059 0.020
DII H73 C7 single 1.059 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
DII O1 P1 C7 109.500 3.000
DII O1 P1 O3 109.500 3.000
DII O1 P1 O2 109.500 3.000
DII C7 P1 O3 109.500 3.000
DII C7 P1 O2 109.500 3.000
DII O3 P1 O2 102.600 3.000
DII P1 C7 H73 109.500 3.000
DII P1 C7 H72 109.500 3.000
DII P1 C7 H71 109.500 3.000
DII H73 C7 H72 109.470 3.000
DII H73 C7 H71 109.470 3.000
DII H72 C7 H71 109.470 3.000
DII P1 O3 C4 120.500 3.000
DII O3 C4 H4 109.470 3.000
DII O3 C4 C6 109.470 3.000
DII O3 C4 C5 109.470 3.000
DII H4 C4 C6 108.340 3.000
DII H4 C4 C5 108.340 3.000
DII C6 C4 C5 111.000 3.000
DII C4 C6 H63 109.470 3.000
DII C4 C6 H62 109.470 3.000
DII C4 C6 H61 109.470 3.000
DII H63 C6 H62 109.470 3.000
DII H63 C6 H61 109.470 3.000
DII H62 C6 H61 109.470 3.000
DII C4 C5 H53 109.470 3.000
DII C4 C5 H52 109.470 3.000
DII C4 C5 H51 109.470 3.000
DII H53 C5 H52 109.470 3.000
DII H53 C5 H51 109.470 3.000
DII H52 C5 H51 109.470 3.000
DII P1 O2 C1 120.500 3.000
DII O2 C1 H1 109.470 3.000
DII O2 C1 C3 109.470 3.000
DII O2 C1 C2 109.470 3.000
DII H1 C1 C3 108.340 3.000
DII H1 C1 C2 108.340 3.000
DII C3 C1 C2 111.000 3.000
DII C1 C3 H33 109.470 3.000
DII C1 C3 H32 109.470 3.000
DII C1 C3 H31 109.470 3.000
DII H33 C3 H32 109.470 3.000
DII H33 C3 H31 109.470 3.000
DII H32 C3 H31 109.470 3.000
DII C1 C2 H23 109.470 3.000
DII C1 C2 H22 109.470 3.000
DII C1 C2 H21 109.470 3.000
DII H23 C2 H22 109.470 3.000
DII H23 C2 H21 109.470 3.000
DII H22 C2 H21 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
DII var_1 O1 P1 C7 H71 -179.939 20.000 1
DII var_2 O1 P1 O3 C4 57.021 20.000 1
DII var_3 P1 O3 C4 C5 125.390 20.000 1
DII var_4 O3 C4 C6 H61 -60.053 20.000 3
DII var_5 O3 C4 C5 H51 -175.149 20.000 3
DII var_6 O1 P1 O2 C1 50.342 20.000 1
DII var_7 P1 O2 C1 C2 125.179 20.000 1
DII var_8 O2 C1 C3 H31 -64.841 20.000 3
DII var_9 O2 C1 C2 H21 -179.999 20.000 3
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
DII chir_01 C1 O2 C2 C3 negativ
DII chir_02 C4 O3 C5 C6 negativ
# ------------------------------------------------------
|
