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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
XJH XJH '6-{[(3R,4R)-4-(3-phenoxyphenoxy)pyrr' non-polymer 50 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XJH
#
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
XJH N02 N NH2 0.000 0.000 0.000 0.000
XJH HN02 H H 0.000 -0.227 -0.200 0.970
XJH HN0A H H 0.000 0.977 0.103 -0.262
XJH C02 C CR6 0.000 -1.006 0.131 -0.951
XJH C03 C CR16 0.000 -0.671 0.404 -2.274
XJH H03 H H 0.000 0.366 0.515 -2.566
XJH C04 C CR16 0.000 -1.681 0.532 -3.210
XJH H04 H H 0.000 -1.451 0.745 -4.246
XJH C05 C CR16 0.000 -2.996 0.380 -2.790
XJH H05 H H 0.000 -3.810 0.473 -3.499
XJH C06 C CR6 0.000 -3.256 0.110 -1.462
XJH N01 N NRD6 0.000 -2.273 -0.006 -0.591
XJH C07 C CH2 0.000 -4.682 -0.055 -1.001
XJH H07 H H 0.000 -5.350 -0.014 -1.864
XJH H07A H H 0.000 -4.935 0.750 -0.308
XJH "C3'" C CH1 0.000 -4.837 -1.404 -0.297
XJH "H3'" H H 0.000 -4.116 -1.490 0.528
XJH "C2'" C CH2 0.000 -4.641 -2.559 -1.303
XJH "H2'A" H H 0.000 -3.632 -2.974 -1.253
XJH "H2'" H H 0.000 -4.855 -2.247 -2.327
XJH "C4'" C CH1 0.000 -6.277 -1.571 0.229
XJH "H4'" H H 0.000 -6.270 -1.739 1.315
XJH "C5'" C CH2 0.000 -6.831 -2.813 -0.502
XJH "H5'" H H 0.000 -7.388 -2.540 -1.401
XJH "H5'A" H H 0.000 -7.465 -3.418 0.148
XJH "N1'" N NH1 0.000 -5.623 -3.591 -0.883
XJH "HN1'" H H 0.000 -5.499 -4.593 -0.862
XJH O10 O O2 0.000 -7.059 -0.418 -0.090
XJH C11 C CR6 0.000 -8.168 -0.196 0.665
XJH C16 C CR16 0.000 -9.000 0.873 0.375
XJH H16 H H 0.000 -8.766 1.535 -0.450
XJH C15 C CR6 0.000 -10.134 1.093 1.143
XJH C14 C CR16 0.000 -10.425 0.250 2.206
XJH H14 H H 0.000 -11.308 0.424 2.809
XJH C13 C CR16 0.000 -9.589 -0.812 2.495
XJH H13 H H 0.000 -9.818 -1.469 3.325
XJH C12 C CR16 0.000 -8.462 -1.037 1.728
XJH H12 H H 0.000 -7.809 -1.870 1.957
XJH O20 O O2 0.000 -10.956 2.137 0.858
XJH C21 C CR6 0.000 -11.993 2.381 1.701
XJH C26 C CR16 0.000 -13.296 2.147 1.287
XJH H26 H H 0.000 -13.489 1.775 0.288
XJH C25 C CR16 0.000 -14.349 2.390 2.149
XJH H25 H H 0.000 -15.366 2.198 1.830
XJH C24 C CR16 0.000 -14.104 2.877 3.420
XJH H24 H H 0.000 -14.930 3.071 4.092
XJH C23 C CR16 0.000 -12.807 3.116 3.834
XJH H23 H H 0.000 -12.619 3.498 4.830
XJH C22 C CR16 0.000 -11.751 2.870 2.978
XJH H22 H H 0.000 -10.735 3.057 3.303
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
XJH N02 n/a C02 START
XJH HN02 N02 . .
XJH HN0A N02 . .
XJH C02 N02 C03 .
XJH C03 C02 C04 .
XJH H03 C03 . .
XJH C04 C03 C05 .
XJH H04 C04 . .
XJH C05 C04 C06 .
XJH H05 C05 . .
XJH C06 C05 C07 .
XJH N01 C06 . .
XJH C07 C06 "C3'" .
XJH H07 C07 . .
XJH H07A C07 . .
XJH "C3'" C07 "C4'" .
XJH "H3'" "C3'" . .
XJH "C2'" "C3'" "H2'" .
XJH "H2'A" "C2'" . .
XJH "H2'" "C2'" . .
XJH "C4'" "C3'" O10 .
XJH "H4'" "C4'" . .
XJH "C5'" "C4'" "N1'" .
XJH "H5'" "C5'" . .
XJH "H5'A" "C5'" . .
XJH "N1'" "C5'" "HN1'" .
XJH "HN1'" "N1'" . .
XJH O10 "C4'" C11 .
XJH C11 O10 C16 .
XJH C16 C11 C15 .
XJH H16 C16 . .
XJH C15 C16 O20 .
XJH C14 C15 C13 .
XJH H14 C14 . .
XJH C13 C14 C12 .
XJH H13 C13 . .
XJH C12 C13 H12 .
XJH H12 C12 . .
XJH O20 C15 C21 .
XJH C21 O20 C26 .
XJH C26 C21 C25 .
XJH H26 C26 . .
XJH C25 C26 C24 .
XJH H25 C25 . .
XJH C24 C25 C23 .
XJH H24 C24 . .
XJH C23 C24 C22 .
XJH H23 C23 . .
XJH C22 C23 H22 .
XJH H22 C22 . END
XJH N01 C02 . ADD
XJH "N1'" "C2'" . ADD
XJH C11 C12 . ADD
XJH C21 C22 . 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
XJH N01 C02 double 1.350 0.020
XJH N01 C06 single 1.350 0.020
XJH C03 C02 single 1.390 0.020
XJH C02 N02 single 1.355 0.020
XJH HN02 N02 single 1.010 0.020
XJH HN0A N02 single 1.010 0.020
XJH C04 C03 double 1.390 0.020
XJH H03 C03 single 1.083 0.020
XJH C05 C04 single 1.390 0.020
XJH H04 C04 single 1.083 0.020
XJH C06 C05 double 1.390 0.020
XJH H05 C05 single 1.083 0.020
XJH C07 C06 single 1.511 0.020
XJH "C3'" C07 single 1.524 0.020
XJH H07 C07 single 1.092 0.020
XJH H07A C07 single 1.092 0.020
XJH "N1'" "C2'" single 1.450 0.020
XJH "N1'" "C5'" single 1.450 0.020
XJH "HN1'" "N1'" single 1.010 0.020
XJH O10 "C4'" single 1.426 0.020
XJH C11 O10 single 1.370 0.020
XJH C11 C12 double 1.390 0.020
XJH C16 C11 single 1.390 0.020
XJH C12 C13 single 1.390 0.020
XJH H12 C12 single 1.083 0.020
XJH C13 C14 double 1.390 0.020
XJH H13 C13 single 1.083 0.020
XJH C14 C15 single 1.390 0.020
XJH H14 C14 single 1.083 0.020
XJH C15 C16 double 1.390 0.020
XJH O20 C15 single 1.370 0.020
XJH H16 C16 single 1.083 0.020
XJH "C2'" "C3'" single 1.524 0.020
XJH "H2'" "C2'" single 1.092 0.020
XJH "H2'A" "C2'" single 1.092 0.020
XJH C21 O20 single 1.370 0.020
XJH C26 C21 double 1.390 0.020
XJH C21 C22 single 1.390 0.020
XJH C22 C23 double 1.390 0.020
XJH H22 C22 single 1.083 0.020
XJH C23 C24 single 1.390 0.020
XJH H23 C23 single 1.083 0.020
XJH C24 C25 double 1.390 0.020
XJH H24 C24 single 1.083 0.020
XJH C25 C26 single 1.390 0.020
XJH H25 C25 single 1.083 0.020
XJH H26 C26 single 1.083 0.020
XJH "C4'" "C3'" single 1.524 0.020
XJH "H3'" "C3'" single 1.099 0.020
XJH "C5'" "C4'" single 1.524 0.020
XJH "H4'" "C4'" single 1.099 0.020
XJH "H5'" "C5'" single 1.092 0.020
XJH "H5'A" "C5'" single 1.092 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
XJH HN02 N02 HN0A 120.000 3.000
XJH HN02 N02 C02 120.000 3.000
XJH HN0A N02 C02 120.000 3.000
XJH N02 C02 C03 120.000 3.000
XJH N02 C02 N01 120.000 3.000
XJH C03 C02 N01 120.000 3.000
XJH C02 C03 H03 120.000 3.000
XJH C02 C03 C04 120.000 3.000
XJH H03 C03 C04 120.000 3.000
XJH C03 C04 H04 120.000 3.000
XJH C03 C04 C05 120.000 3.000
XJH H04 C04 C05 120.000 3.000
XJH C04 C05 H05 120.000 3.000
XJH C04 C05 C06 120.000 3.000
XJH H05 C05 C06 120.000 3.000
XJH C05 C06 N01 120.000 3.000
XJH C05 C06 C07 120.000 3.000
XJH N01 C06 C07 120.000 3.000
XJH C06 N01 C02 120.000 3.000
XJH C06 C07 H07 109.470 3.000
XJH C06 C07 H07A 109.470 3.000
XJH C06 C07 "C3'" 109.470 3.000
XJH H07 C07 H07A 107.900 3.000
XJH H07 C07 "C3'" 109.470 3.000
XJH H07A C07 "C3'" 109.470 3.000
XJH C07 "C3'" "H3'" 108.340 3.000
XJH C07 "C3'" "C2'" 109.470 3.000
XJH C07 "C3'" "C4'" 111.000 3.000
XJH "H3'" "C3'" "C2'" 108.340 3.000
XJH "H3'" "C3'" "C4'" 108.340 3.000
XJH "C2'" "C3'" "C4'" 111.000 3.000
XJH "C3'" "C2'" "H2'A" 109.470 3.000
XJH "C3'" "C2'" "H2'" 109.470 3.000
XJH "C3'" "C2'" "N1'" 110.000 3.000
XJH "H2'A" "C2'" "H2'" 107.900 3.000
XJH "H2'A" "C2'" "N1'" 109.470 3.000
XJH "H2'" "C2'" "N1'" 109.470 3.000
XJH "C3'" "C4'" "H4'" 108.340 3.000
XJH "C3'" "C4'" "C5'" 111.000 3.000
XJH "C3'" "C4'" O10 109.470 3.000
XJH "H4'" "C4'" "C5'" 108.340 3.000
XJH "H4'" "C4'" O10 109.470 3.000
XJH "C5'" "C4'" O10 109.470 3.000
XJH "C4'" "C5'" "H5'" 109.470 3.000
XJH "C4'" "C5'" "H5'A" 109.470 3.000
XJH "C4'" "C5'" "N1'" 110.000 3.000
XJH "H5'" "C5'" "H5'A" 107.900 3.000
XJH "H5'" "C5'" "N1'" 109.470 3.000
XJH "H5'A" "C5'" "N1'" 109.470 3.000
XJH "C5'" "N1'" "HN1'" 118.500 3.000
XJH "C5'" "N1'" "C2'" 120.000 3.000
XJH "HN1'" "N1'" "C2'" 118.500 3.000
XJH "C4'" O10 C11 120.000 3.000
XJH O10 C11 C16 120.000 3.000
XJH O10 C11 C12 120.000 3.000
XJH C16 C11 C12 120.000 3.000
XJH C11 C16 H16 120.000 3.000
XJH C11 C16 C15 120.000 3.000
XJH H16 C16 C15 120.000 3.000
XJH C16 C15 C14 120.000 3.000
XJH C16 C15 O20 120.000 3.000
XJH C14 C15 O20 120.000 3.000
XJH C15 C14 H14 120.000 3.000
XJH C15 C14 C13 120.000 3.000
XJH H14 C14 C13 120.000 3.000
XJH C14 C13 H13 120.000 3.000
XJH C14 C13 C12 120.000 3.000
XJH H13 C13 C12 120.000 3.000
XJH C13 C12 H12 120.000 3.000
XJH C13 C12 C11 120.000 3.000
XJH H12 C12 C11 120.000 3.000
XJH C15 O20 C21 120.000 3.000
XJH O20 C21 C26 120.000 3.000
XJH O20 C21 C22 120.000 3.000
XJH C26 C21 C22 120.000 3.000
XJH C21 C26 H26 120.000 3.000
XJH C21 C26 C25 120.000 3.000
XJH H26 C26 C25 120.000 3.000
XJH C26 C25 H25 120.000 3.000
XJH C26 C25 C24 120.000 3.000
XJH H25 C25 C24 120.000 3.000
XJH C25 C24 H24 120.000 3.000
XJH C25 C24 C23 120.000 3.000
XJH H24 C24 C23 120.000 3.000
XJH C24 C23 H23 120.000 3.000
XJH C24 C23 C22 120.000 3.000
XJH H23 C23 C22 120.000 3.000
XJH C23 C22 H22 120.000 3.000
XJH C23 C22 C21 120.000 3.000
XJH H22 C22 C21 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
XJH CONST_1 HN0A N02 C02 C03 0.056 0.000 0
XJH CONST_2 N02 C02 C03 C04 180.000 0.000 0
XJH CONST_3 C02 C03 C04 C05 0.000 0.000 0
XJH CONST_4 C03 C04 C05 C06 0.000 0.000 0
XJH CONST_5 C04 C05 C06 C07 180.000 0.000 0
XJH CONST_6 C05 C06 N01 C02 0.000 0.000 0
XJH CONST_7 C06 N01 C02 N02 180.000 0.000 0
XJH var_1 C05 C06 C07 "C3'" 124.967 20.000 2
XJH var_2 C06 C07 "C3'" "C4'" 177.894 20.000 3
XJH var_3 C07 "C3'" "C2'" "N1'" -150.000 20.000 3
XJH var_4 C07 "C3'" "C4'" O10 0.000 20.000 3
XJH var_5 "C3'" "C4'" "C5'" "N1'" 30.000 20.000 3
XJH var_6 "C4'" "C5'" "N1'" "C2'" -30.000 20.000 3
XJH var_7 "C5'" "N1'" "C2'" "C3'" 30.000 20.000 3
XJH var_8 "C3'" "C4'" O10 C11 -158.176 20.000 1
XJH var_9 "C4'" O10 C11 C16 -177.390 20.000 1
XJH CONST_8 O10 C11 C12 C13 180.000 0.000 0
XJH CONST_9 O10 C11 C16 C15 180.000 0.000 0
XJH CONST_10 C11 C16 C15 O20 180.000 0.000 0
XJH CONST_11 C16 C15 C14 C13 0.000 0.000 0
XJH CONST_12 C15 C14 C13 C12 0.000 0.000 0
XJH CONST_13 C14 C13 C12 C11 0.000 0.000 0
XJH var_10 C16 C15 O20 C21 -174.683 20.000 1
XJH var_11 C15 O20 C21 C26 -110.399 20.000 1
XJH CONST_14 O20 C21 C22 C23 180.000 0.000 0
XJH CONST_15 O20 C21 C26 C25 180.000 0.000 0
XJH CONST_16 C21 C26 C25 C24 0.000 0.000 0
XJH CONST_17 C26 C25 C24 C23 0.000 0.000 0
XJH CONST_18 C25 C24 C23 C22 0.000 0.000 0
XJH CONST_19 C24 C23 C22 C21 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
XJH chir_01 "C3'" C07 "C2'" "C4'" positiv
XJH chir_02 "C4'" O10 "C3'" "C5'" 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
XJH plan-1 N01 0.020
XJH plan-1 C02 0.020
XJH plan-1 C06 0.020
XJH plan-1 C03 0.020
XJH plan-1 C04 0.020
XJH plan-1 C05 0.020
XJH plan-1 N02 0.020
XJH plan-1 H03 0.020
XJH plan-1 H04 0.020
XJH plan-1 H05 0.020
XJH plan-1 C07 0.020
XJH plan-1 HN02 0.020
XJH plan-1 HN0A 0.020
XJH plan-2 N02 0.020
XJH plan-2 C02 0.020
XJH plan-2 HN02 0.020
XJH plan-2 HN0A 0.020
XJH plan-3 "N1'" 0.020
XJH plan-3 "C2'" 0.020
XJH plan-3 "C5'" 0.020
XJH plan-3 "HN1'" 0.020
XJH plan-4 C11 0.020
XJH plan-4 O10 0.020
XJH plan-4 C12 0.020
XJH plan-4 C16 0.020
XJH plan-4 C13 0.020
XJH plan-4 C14 0.020
XJH plan-4 C15 0.020
XJH plan-4 H12 0.020
XJH plan-4 H13 0.020
XJH plan-4 H14 0.020
XJH plan-4 O20 0.020
XJH plan-4 H16 0.020
XJH plan-5 C21 0.020
XJH plan-5 O20 0.020
XJH plan-5 C22 0.020
XJH plan-5 C26 0.020
XJH plan-5 C23 0.020
XJH plan-5 C24 0.020
XJH plan-5 C25 0.020
XJH plan-5 H22 0.020
XJH plan-5 H23 0.020
XJH plan-5 H24 0.020
XJH plan-5 H25 0.020
XJH plan-5 H26 0.020
# ------------------------------------------------------
|
