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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
DP4 DP4 '(1s,4s)-4-[dimethyl(phenyl)silyl]-1-' non-polymer 40 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DP4
#
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
DP4 O1 O O -1.000 0.000 0.000 0.000
DP4 N1 N NT 1.000 -0.528 0.702 -1.170
DP4 C14 C CH3 0.000 0.563 1.431 -1.832
DP4 H143 H H 0.000 0.978 2.134 -1.158
DP4 H142 H H 0.000 1.312 0.746 -2.135
DP4 H141 H H 0.000 0.184 1.938 -2.681
DP4 C11 C CH2 0.000 -1.103 -0.271 -2.106
DP4 H111 H H 0.000 -0.316 -0.939 -2.463
DP4 H112 H H 0.000 -1.543 0.258 -2.954
DP4 C10 C CH2 0.000 -2.185 -1.089 -1.396
DP4 H102 H H 0.000 -1.745 -1.619 -0.549
DP4 H101 H H 0.000 -2.613 -1.812 -2.094
DP4 C12 C CH2 0.000 -1.561 1.654 -0.743
DP4 H121 H H 0.000 -1.991 2.140 -1.621
DP4 H122 H H 0.000 -1.113 2.408 -0.093
DP4 C13 C CH2 0.000 -2.660 0.910 0.019
DP4 H131 H H 0.000 -3.428 1.619 0.336
DP4 H132 H H 0.000 -2.230 0.424 0.898
DP4 C9 C CH1 0.000 -3.284 -0.146 -0.897
DP4 HC9 H H 0.000 -3.763 0.347 -1.754
DP4 SI SI SI 0.000 -4.556 -1.121 0.052
DP4 C7 C CH3 0.000 -3.850 -1.625 1.701
DP4 HC73 H H 0.000 -2.985 -2.226 1.558
DP4 HC72 H H 0.000 -3.581 -0.763 2.260
DP4 HC71 H H 0.000 -4.569 -2.182 2.250
DP4 C8 C CH3 0.000 -5.021 -2.643 -0.916
DP4 HC83 H H 0.000 -4.164 -3.250 -1.073
DP4 HC82 H H 0.000 -5.748 -3.205 -0.382
DP4 HC81 H H 0.000 -5.425 -2.366 -1.858
DP4 C4 C CR6 0.000 -6.075 -0.067 0.321
DP4 C3 C CR16 0.000 -7.301 -0.665 0.543
DP4 HC3 H H 0.000 -7.382 -1.745 0.559
DP4 C2 C CR16 0.000 -8.425 0.115 0.743
DP4 HC2 H H 0.000 -9.386 -0.354 0.917
DP4 C5 C CR16 0.000 -5.972 1.312 0.299
DP4 HC5 H H 0.000 -5.012 1.780 0.123
DP4 C6 C CR16 0.000 -7.095 2.091 0.501
DP4 HC6 H H 0.000 -7.014 3.171 0.487
DP4 C1 C CR16 0.000 -8.322 1.494 0.722
DP4 HC1 H H 0.000 -9.202 2.105 0.878
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
DP4 O1 n/a N1 START
DP4 N1 O1 C12 .
DP4 C14 N1 H141 .
DP4 H143 C14 . .
DP4 H142 C14 . .
DP4 H141 C14 . .
DP4 C11 N1 C10 .
DP4 H111 C11 . .
DP4 H112 C11 . .
DP4 C10 C11 H101 .
DP4 H102 C10 . .
DP4 H101 C10 . .
DP4 C12 N1 C13 .
DP4 H121 C12 . .
DP4 H122 C12 . .
DP4 C13 C12 C9 .
DP4 H131 C13 . .
DP4 H132 C13 . .
DP4 C9 C13 SI .
DP4 HC9 C9 . .
DP4 SI C9 C4 .
DP4 C7 SI HC71 .
DP4 HC73 C7 . .
DP4 HC72 C7 . .
DP4 HC71 C7 . .
DP4 C8 SI HC81 .
DP4 HC83 C8 . .
DP4 HC82 C8 . .
DP4 HC81 C8 . .
DP4 C4 SI C5 .
DP4 C3 C4 C2 .
DP4 HC3 C3 . .
DP4 C2 C3 HC2 .
DP4 HC2 C2 . .
DP4 C5 C4 C6 .
DP4 HC5 C5 . .
DP4 C6 C5 C1 .
DP4 HC6 C6 . .
DP4 C1 C6 HC1 .
DP4 HC1 C1 . END
DP4 C1 C2 . ADD
DP4 C9 C10 . 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
DP4 C1 C2 double 1.390 0.020
DP4 C1 C6 single 1.390 0.020
DP4 HC1 C1 single 1.083 0.020
DP4 C2 C3 single 1.390 0.020
DP4 HC2 C2 single 1.083 0.020
DP4 C3 C4 double 1.390 0.020
DP4 HC3 C3 single 1.083 0.020
DP4 C5 C4 single 1.390 0.020
DP4 C4 SI single 1.745 0.020
DP4 C6 C5 double 1.390 0.020
DP4 HC5 C5 single 1.083 0.020
DP4 HC6 C6 single 1.083 0.020
DP4 C7 SI single 1.812 0.020
DP4 HC71 C7 single 1.059 0.020
DP4 HC72 C7 single 1.059 0.020
DP4 HC73 C7 single 1.059 0.020
DP4 C8 SI single 1.812 0.020
DP4 HC81 C8 single 1.059 0.020
DP4 HC82 C8 single 1.059 0.020
DP4 HC83 C8 single 1.059 0.020
DP4 SI C9 single 1.815 0.020
DP4 C9 C10 single 1.524 0.020
DP4 C9 C13 single 1.524 0.020
DP4 HC9 C9 single 1.099 0.020
DP4 C10 C11 single 1.524 0.020
DP4 H101 C10 single 1.092 0.020
DP4 H102 C10 single 1.092 0.020
DP4 C11 N1 single 1.469 0.020
DP4 H111 C11 single 1.092 0.020
DP4 H112 C11 single 1.092 0.020
DP4 C13 C12 single 1.524 0.020
DP4 C12 N1 single 1.469 0.020
DP4 H121 C12 single 1.092 0.020
DP4 H122 C12 single 1.092 0.020
DP4 H131 C13 single 1.092 0.020
DP4 H132 C13 single 1.092 0.020
DP4 N1 O1 single 1.250 0.020
DP4 C14 N1 single 1.469 0.020
DP4 H141 C14 single 1.059 0.020
DP4 H142 C14 single 1.059 0.020
DP4 H143 C14 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
DP4 O1 N1 C11 109.500 3.000
DP4 O1 N1 C14 109.500 3.000
DP4 O1 N1 C12 109.500 3.000
DP4 C11 N1 C14 109.470 3.000
DP4 C11 N1 C12 109.470 3.000
DP4 C14 N1 C12 109.470 3.000
DP4 N1 C11 H111 109.470 3.000
DP4 N1 C11 H112 109.470 3.000
DP4 N1 C11 C10 109.470 3.000
DP4 H111 C11 H112 107.900 3.000
DP4 H111 C11 C10 109.470 3.000
DP4 H112 C11 C10 109.470 3.000
DP4 C11 C10 H102 109.470 3.000
DP4 C11 C10 H101 109.470 3.000
DP4 C11 C10 C9 111.000 3.000
DP4 H102 C10 H101 107.900 3.000
DP4 H102 C10 C9 109.470 3.000
DP4 H101 C10 C9 109.470 3.000
DP4 N1 C14 H143 109.470 3.000
DP4 N1 C14 H142 109.470 3.000
DP4 N1 C14 H141 109.470 3.000
DP4 H143 C14 H142 109.470 3.000
DP4 H143 C14 H141 109.470 3.000
DP4 H142 C14 H141 109.470 3.000
DP4 N1 C12 H121 109.470 3.000
DP4 N1 C12 H122 109.470 3.000
DP4 N1 C12 C13 109.470 3.000
DP4 H121 C12 H122 107.900 3.000
DP4 H121 C12 C13 109.470 3.000
DP4 H122 C12 C13 109.470 3.000
DP4 C12 C13 H131 109.470 3.000
DP4 C12 C13 H132 109.470 3.000
DP4 C12 C13 C9 111.000 3.000
DP4 H131 C13 H132 107.900 3.000
DP4 H131 C13 C9 109.470 3.000
DP4 H132 C13 C9 109.470 3.000
DP4 C13 C9 HC9 108.340 3.000
DP4 C13 C9 SI 109.500 3.000
DP4 C13 C9 C10 109.470 3.000
DP4 HC9 C9 SI 109.500 3.000
DP4 HC9 C9 C10 108.340 3.000
DP4 SI C9 C10 109.500 3.000
DP4 C9 SI C7 109.500 3.000
DP4 C9 SI C8 109.500 3.000
DP4 C9 SI C4 109.500 3.000
DP4 C7 SI C8 109.500 3.000
DP4 C7 SI C4 109.500 3.000
DP4 C8 SI C4 109.500 3.000
DP4 SI C7 HC73 109.500 3.000
DP4 SI C7 HC72 109.500 3.000
DP4 SI C7 HC71 109.500 3.000
DP4 HC73 C7 HC72 109.470 3.000
DP4 HC73 C7 HC71 109.470 3.000
DP4 HC72 C7 HC71 109.470 3.000
DP4 SI C8 HC83 109.500 3.000
DP4 SI C8 HC82 109.500 3.000
DP4 SI C8 HC81 109.500 3.000
DP4 HC83 C8 HC82 109.470 3.000
DP4 HC83 C8 HC81 109.470 3.000
DP4 HC82 C8 HC81 109.470 3.000
DP4 SI C4 C3 120.000 3.000
DP4 SI C4 C5 120.000 3.000
DP4 C3 C4 C5 120.000 3.000
DP4 C4 C3 HC3 120.000 3.000
DP4 C4 C3 C2 120.000 3.000
DP4 HC3 C3 C2 120.000 3.000
DP4 C3 C2 HC2 120.000 3.000
DP4 C3 C2 C1 120.000 3.000
DP4 HC2 C2 C1 120.000 3.000
DP4 C4 C5 HC5 120.000 3.000
DP4 C4 C5 C6 120.000 3.000
DP4 HC5 C5 C6 120.000 3.000
DP4 C5 C6 HC6 120.000 3.000
DP4 C5 C6 C1 120.000 3.000
DP4 HC6 C6 C1 120.000 3.000
DP4 C6 C1 HC1 120.000 3.000
DP4 C6 C1 C2 120.000 3.000
DP4 HC1 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
DP4 var_1 O1 N1 C11 C10 60.000 20.000 1
DP4 var_2 N1 C11 C10 C9 60.000 20.000 3
DP4 var_3 O1 N1 C14 H141 179.822 20.000 1
DP4 var_4 O1 N1 C12 C13 -60.000 20.000 1
DP4 var_5 N1 C12 C13 C9 -60.000 20.000 3
DP4 var_6 C12 C13 C9 SI 180.000 20.000 3
DP4 var_7 C13 C9 C10 C11 -60.000 20.000 3
DP4 var_8 C13 C9 SI C4 73.279 20.000 1
DP4 var_9 C9 SI C7 HC71 179.957 20.000 1
DP4 var_10 C9 SI C8 HC81 -59.940 20.000 1
DP4 var_11 C9 SI C4 C5 -23.735 20.000 1
DP4 CONST_1 SI C4 C3 C2 180.000 0.000 0
DP4 CONST_2 C4 C3 C2 C1 0.000 0.000 0
DP4 CONST_3 SI C4 C5 C6 180.000 0.000 0
DP4 CONST_4 C4 C5 C6 C1 0.000 0.000 0
DP4 CONST_5 C5 C6 C1 C2 0.000 0.000 0
DP4 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
DP4 chir_01 C9 SI C10 C13 positiv
DP4 chir_02 N1 C11 C12 O1 negativ
DP4 chir_03 SI C9 C7 C8 both
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
DP4 plan-1 C1 0.020
DP4 plan-1 C2 0.020
DP4 plan-1 C6 0.020
DP4 plan-1 HC1 0.020
DP4 plan-1 C3 0.020
DP4 plan-1 C4 0.020
DP4 plan-1 C5 0.020
DP4 plan-1 HC2 0.020
DP4 plan-1 HC3 0.020
DP4 plan-1 SI 0.020
DP4 plan-1 HC5 0.020
DP4 plan-1 HC6 0.020
# ------------------------------------------------------
|
