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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
RHX RHX '[2,6-BIS(4-PHENYL)-1,3-OXAZOLIN-2-YL' non-polymer 48 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RHX
#
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
RHX H47 H H 0.000 -1.641 4.976 5.526
RHX C47 C CR16 0.000 -1.879 6.030 5.452
RHX C48 C CR16 0.000 -3.214 6.447 5.449
RHX H48 H H 0.000 -4.008 5.713 5.512
RHX C49 C CR16 0.000 -3.530 7.810 5.365
RHX H49 H H 0.000 -4.565 8.129 5.368
RHX C50 C CR16 0.000 -2.507 8.754 5.278
RHX H50 H H 0.000 -2.744 9.809 5.218
RHX C51 C CR16 0.000 -1.176 8.333 5.268
RHX H51 H H 0.000 -0.386 9.069 5.188
RHX C17 C CR6 0.000 -0.846 6.978 5.359
RHX C9 C CH1 0.000 0.589 6.564 5.324
RHX H9 H H 0.000 1.206 7.361 4.886
RHX N1 N N 0.000 0.726 5.336 4.552
RHX C7 C C 0.000 1.263 4.403 5.208
RHX O1 O O2 0.000 1.503 4.779 6.580
RHX C8 C CH2 0.000 1.145 6.156 6.715
RHX H82 H H 0.000 2.011 6.775 6.958
RHX H81 H H 0.000 0.372 6.299 7.473
RHX C2 C CR6 0.000 1.548 3.166 4.418
RHX RH1 RH RH 0.000 0.179 5.026 2.754
RHX C1 C CR6 0.000 1.028 3.402 3.099
RHX C6 C CR6 0.000 1.152 2.453 2.143
RHX C5 C CR16 0.000 1.764 1.221 2.378
RHX H5 H H 0.000 1.844 0.475 1.597
RHX C4 C CR16 0.000 2.269 0.987 3.657
RHX H4 H H 0.000 2.740 0.035 3.869
RHX C3 C CR16 0.000 2.186 1.951 4.683
RHX H3 H H 0.000 2.610 1.753 5.660
RHX N2 N N 0.000 0.014 4.132 1.036
RHX C11 C C 0.000 0.530 2.984 0.920
RHX O2 O O2 0.000 0.476 2.415 -0.396
RHX C12 C CH2 0.000 -0.359 3.287 -1.151
RHX H122 H H 0.000 -1.313 2.811 -1.387
RHX H121 H H 0.000 0.131 3.595 -2.077
RHX C13 C CH1 0.000 -0.606 4.526 -0.259
RHX H13 H H 0.000 -1.686 4.673 -0.122
RHX C21 C CR6 0.000 -0.034 5.679 -1.018
RHX C58 C CR16 0.000 1.262 5.646 -1.554
RHX H58 H H 0.000 1.884 4.771 -1.412
RHX C59 C CR16 0.000 1.751 6.744 -2.272
RHX H59 H H 0.000 2.757 6.720 -2.672
RHX C60 C CR16 0.000 0.947 7.874 -2.477
RHX H60 H H 0.000 1.327 8.720 -3.036
RHX C61 C CR16 0.000 -0.350 7.901 -1.954
RHX H61 H H 0.000 -0.977 8.771 -2.104
RHX C62 C CR16 0.000 -0.834 6.806 -1.240
RHX H62 H H 0.000 -1.845 6.828 -0.851
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
RHX H47 n/a C47 START
RHX C47 H47 C17 .
RHX C48 C47 C49 .
RHX H48 C48 . .
RHX C49 C48 C50 .
RHX H49 C49 . .
RHX C50 C49 C51 .
RHX H50 C50 . .
RHX C51 C50 H51 .
RHX H51 C51 . .
RHX C17 C47 C9 .
RHX C9 C17 N1 .
RHX H9 C9 . .
RHX N1 C9 RH1 .
RHX C7 N1 C2 .
RHX O1 C7 C8 .
RHX C8 O1 H81 .
RHX H82 C8 . .
RHX H81 C8 . .
RHX C2 C7 . .
RHX RH1 N1 N2 .
RHX C1 RH1 C6 .
RHX C6 C1 C5 .
RHX C5 C6 C4 .
RHX H5 C5 . .
RHX C4 C5 C3 .
RHX H4 C4 . .
RHX C3 C4 H3 .
RHX H3 C3 . .
RHX N2 RH1 C13 .
RHX C11 N2 O2 .
RHX O2 C11 C12 .
RHX C12 O2 H121 .
RHX H122 C12 . .
RHX H121 C12 . .
RHX C13 N2 C21 .
RHX H13 C13 . .
RHX C21 C13 C58 .
RHX C58 C21 C59 .
RHX H58 C58 . .
RHX C59 C58 C60 .
RHX H59 C59 . .
RHX C60 C59 C61 .
RHX H60 C60 . .
RHX C61 C60 C62 .
RHX H61 C61 . .
RHX C62 C61 H62 .
RHX H62 C62 . END
RHX C13 C12 . ADD
RHX C11 C6 . ADD
RHX C9 C8 . ADD
RHX C1 C2 . ADD
RHX C2 C3 . ADD
RHX C21 C62 . ADD
RHX C17 C51 . 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
RHX C13 C12 single 1.524 0.020
RHX C21 C13 single 1.480 0.020
RHX C13 N2 single 1.455 0.020
RHX H13 C13 single 1.099 0.020
RHX C12 O2 single 1.426 0.020
RHX H121 C12 single 1.092 0.020
RHX H122 C12 single 1.092 0.020
RHX O2 C11 single 1.454 0.020
RHX C11 N2 double 1.260 0.020
RHX C11 C6 single 1.500 0.020
RHX N1 C9 single 1.455 0.020
RHX C9 C17 single 1.480 0.020
RHX C9 C8 single 1.524 0.020
RHX H9 C9 single 1.099 0.020
RHX C6 C1 double 1.487 0.020
RHX C1 RH1 single 1.865 0.020
RHX C1 C2 single 1.487 0.020
RHX C2 C3 double 1.390 0.020
RHX C2 C7 single 1.500 0.020
RHX C3 C4 single 1.390 0.020
RHX H3 C3 single 1.083 0.020
RHX C8 O1 single 1.426 0.020
RHX H81 C8 single 1.092 0.020
RHX H82 C8 single 1.092 0.020
RHX C7 N1 double 1.260 0.020
RHX O1 C7 single 1.454 0.020
RHX C4 C5 double 1.390 0.020
RHX H4 C4 single 1.083 0.020
RHX C5 C6 single 1.390 0.020
RHX H5 C5 single 1.083 0.020
RHX N2 RH1 single 1.944 0.020
RHX RH1 N1 single 1.905 0.020
RHX C58 C21 double 1.390 0.020
RHX C21 C62 single 1.390 0.020
RHX C62 C61 double 1.390 0.020
RHX H62 C62 single 1.083 0.020
RHX C61 C60 single 1.390 0.020
RHX H61 C61 single 1.083 0.020
RHX C60 C59 double 1.390 0.020
RHX H60 C60 single 1.083 0.020
RHX C59 C58 single 1.390 0.020
RHX H59 C59 single 1.083 0.020
RHX H58 C58 single 1.083 0.020
RHX C17 C51 single 1.390 0.020
RHX C17 C47 double 1.390 0.020
RHX C51 C50 double 1.390 0.020
RHX H51 C51 single 1.083 0.020
RHX C50 C49 single 1.390 0.020
RHX H50 C50 single 1.083 0.020
RHX C49 C48 double 1.390 0.020
RHX H49 C49 single 1.083 0.020
RHX C48 C47 single 1.390 0.020
RHX H48 C48 single 1.083 0.020
RHX C47 H47 single 1.083 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
RHX H47 C47 C48 120.000 3.000
RHX H47 C47 C17 120.000 3.000
RHX C48 C47 C17 120.000 3.000
RHX C47 C48 H48 120.000 3.000
RHX C47 C48 C49 120.000 3.000
RHX H48 C48 C49 120.000 3.000
RHX C48 C49 H49 120.000 3.000
RHX C48 C49 C50 120.000 3.000
RHX H49 C49 C50 120.000 3.000
RHX C49 C50 H50 120.000 3.000
RHX C49 C50 C51 120.000 3.000
RHX H50 C50 C51 120.000 3.000
RHX C50 C51 H51 120.000 3.000
RHX C50 C51 C17 120.000 3.000
RHX H51 C51 C17 120.000 3.000
RHX C47 C17 C9 120.000 3.000
RHX C47 C17 C51 120.000 3.000
RHX C9 C17 C51 120.000 3.000
RHX C17 C9 H9 109.470 3.000
RHX C17 C9 N1 109.500 3.000
RHX C17 C9 C8 109.470 3.000
RHX H9 C9 N1 109.470 3.000
RHX H9 C9 C8 108.340 3.000
RHX N1 C9 C8 105.000 3.000
RHX C9 N1 C7 121.000 3.000
RHX C9 N1 RH1 120.000 3.000
RHX C7 N1 RH1 120.000 3.000
RHX N1 C7 O1 120.000 3.000
RHX N1 C7 C2 120.000 3.000
RHX O1 C7 C2 120.000 3.000
RHX C7 O1 C8 120.000 3.000
RHX O1 C8 H82 109.470 3.000
RHX O1 C8 H81 109.470 3.000
RHX O1 C8 C9 109.470 3.000
RHX H82 C8 H81 107.900 3.000
RHX H82 C8 C9 109.470 3.000
RHX H81 C8 C9 109.470 3.000
RHX C7 C2 C1 120.000 3.000
RHX C7 C2 C3 120.000 3.000
RHX C1 C2 C3 120.000 3.000
RHX N1 RH1 C1 80.581 3.000
RHX N1 RH1 N2 158.999 3.000
RHX C1 RH1 N2 78.557 3.000
RHX RH1 C1 C6 120.000 3.000
RHX RH1 C1 C2 120.000 3.000
RHX C6 C1 C2 120.000 3.000
RHX C1 C6 C5 120.000 3.000
RHX C1 C6 C11 120.000 3.000
RHX C5 C6 C11 120.000 3.000
RHX C6 C5 H5 120.000 3.000
RHX C6 C5 C4 120.000 3.000
RHX H5 C5 C4 120.000 3.000
RHX C5 C4 H4 120.000 3.000
RHX C5 C4 C3 120.000 3.000
RHX H4 C4 C3 120.000 3.000
RHX C4 C3 H3 120.000 3.000
RHX C4 C3 C2 120.000 3.000
RHX H3 C3 C2 120.000 3.000
RHX RH1 N2 C11 120.000 3.000
RHX RH1 N2 C13 120.000 3.000
RHX C11 N2 C13 121.000 3.000
RHX N2 C11 O2 120.000 3.000
RHX N2 C11 C6 120.000 3.000
RHX O2 C11 C6 120.000 3.000
RHX C11 O2 C12 120.000 3.000
RHX O2 C12 H122 109.470 3.000
RHX O2 C12 H121 109.470 3.000
RHX O2 C12 C13 109.470 3.000
RHX H122 C12 H121 107.900 3.000
RHX H122 C12 C13 109.470 3.000
RHX H121 C12 C13 109.470 3.000
RHX N2 C13 H13 109.470 3.000
RHX N2 C13 C21 109.500 3.000
RHX N2 C13 C12 105.000 3.000
RHX H13 C13 C21 109.470 3.000
RHX H13 C13 C12 108.340 3.000
RHX C21 C13 C12 109.470 3.000
RHX C13 C21 C58 120.000 3.000
RHX C13 C21 C62 120.000 3.000
RHX C58 C21 C62 120.000 3.000
RHX C21 C58 H58 120.000 3.000
RHX C21 C58 C59 120.000 3.000
RHX H58 C58 C59 120.000 3.000
RHX C58 C59 H59 120.000 3.000
RHX C58 C59 C60 120.000 3.000
RHX H59 C59 C60 120.000 3.000
RHX C59 C60 H60 120.000 3.000
RHX C59 C60 C61 120.000 3.000
RHX H60 C60 C61 120.000 3.000
RHX C60 C61 H61 120.000 3.000
RHX C60 C61 C62 120.000 3.000
RHX H61 C61 C62 120.000 3.000
RHX C61 C62 H62 120.000 3.000
RHX C61 C62 C21 120.000 3.000
RHX H62 C62 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
RHX CONST_1 H47 C47 C48 C49 180.000 0.000 0
RHX CONST_2 C47 C48 C49 C50 0.000 0.000 0
RHX CONST_3 C48 C49 C50 C51 0.000 0.000 0
RHX CONST_4 C49 C50 C51 C17 0.000 0.000 0
RHX CONST_5 H47 C47 C17 C9 0.000 0.000 0
RHX CONST_6 C47 C17 C51 C50 0.000 0.000 0
RHX var_1 C47 C17 C9 N1 37.298 20.000 1
RHX var_2 C17 C9 C8 O1 117.351 20.000 3
RHX var_3 C17 C9 N1 RH1 56.302 20.000 3
RHX CONST_7 C9 N1 C7 C2 180.000 0.000 0
RHX var_4 N1 C7 O1 C8 -4.828 20.000 1
RHX var_5 C7 O1 C8 C9 3.140 20.000 1
RHX var_6 N1 C7 C2 C1 -3.290 20.000 1
RHX CONST_8 C7 C2 C3 C4 180.000 0.000 0
RHX var_7 C9 N1 RH1 N2 168.534 20.000 1
RHX var_8 N1 RH1 C1 C6 -177.071 20.000 1
RHX CONST_9 RH1 C1 C2 C7 0.000 0.000 0
RHX CONST_10 RH1 C1 C6 C5 180.000 0.000 0
RHX CONST_11 C1 C6 C5 C4 0.000 0.000 0
RHX CONST_12 C6 C5 C4 C3 0.000 0.000 0
RHX CONST_13 C5 C4 C3 C2 0.000 0.000 0
RHX var_9 N1 RH1 N2 C13 -173.877 20.000 1
RHX CONST_14 RH1 N2 C11 O2 180.000 0.000 0
RHX var_10 N2 C11 C6 C1 -1.709 20.000 1
RHX var_11 N2 C11 O2 C12 -8.704 20.000 1
RHX var_12 C11 O2 C12 C13 8.959 20.000 1
RHX var_13 RH1 N2 C13 C21 64.936 20.000 3
RHX var_14 N2 C13 C12 O2 -6.839 20.000 3
RHX var_15 N2 C13 C21 C58 64.733 20.000 1
RHX CONST_15 C13 C21 C62 C61 180.000 0.000 0
RHX CONST_16 C13 C21 C58 C59 180.000 0.000 0
RHX CONST_17 C21 C58 C59 C60 0.000 0.000 0
RHX CONST_18 C58 C59 C60 C61 0.000 0.000 0
RHX CONST_19 C59 C60 C61 C62 0.000 0.000 0
RHX CONST_20 C60 C61 C62 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
RHX chir_01 C13 C12 C21 N2 positiv
RHX chir_02 C9 C8 N1 C17 negativ
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
RHX plan-1 C11 0.020
RHX plan-1 C6 0.020
RHX plan-1 O2 0.020
RHX plan-1 N2 0.020
RHX plan-2 C1 0.020
RHX plan-2 C2 0.020
RHX plan-2 C6 0.020
RHX plan-2 RH1 0.020
RHX plan-2 C3 0.020
RHX plan-2 C4 0.020
RHX plan-2 C5 0.020
RHX plan-2 C7 0.020
RHX plan-2 H3 0.020
RHX plan-2 H4 0.020
RHX plan-2 H5 0.020
RHX plan-2 C11 0.020
RHX plan-3 C7 0.020
RHX plan-3 C2 0.020
RHX plan-3 N1 0.020
RHX plan-3 O1 0.020
RHX plan-4 C21 0.020
RHX plan-4 C13 0.020
RHX plan-4 C62 0.020
RHX plan-4 C58 0.020
RHX plan-4 C61 0.020
RHX plan-4 C60 0.020
RHX plan-4 C59 0.020
RHX plan-4 H62 0.020
RHX plan-4 H61 0.020
RHX plan-4 H60 0.020
RHX plan-4 H59 0.020
RHX plan-4 H58 0.020
RHX plan-5 N2 0.020
RHX plan-5 C13 0.020
RHX plan-5 C11 0.020
RHX plan-5 RH1 0.020
RHX plan-6 N1 0.020
RHX plan-6 C9 0.020
RHX plan-6 C7 0.020
RHX plan-6 RH1 0.020
RHX plan-7 C17 0.020
RHX plan-7 C9 0.020
RHX plan-7 C51 0.020
RHX plan-7 C47 0.020
RHX plan-7 C50 0.020
RHX plan-7 C49 0.020
RHX plan-7 C48 0.020
RHX plan-7 H51 0.020
RHX plan-7 H50 0.020
RHX plan-7 H49 0.020
RHX plan-7 H48 0.020
RHX plan-7 H47 0.020
# ------------------------------------------------------
|
