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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
042 042 'N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN' non-polymer 51 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_042
#
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
042 O2 O O -0.500 0.000 0.000 0.000
042 C9 C C 0.000 -1.220 0.175 0.215
042 O3 O O2 -0.500 -1.595 1.094 0.977
042 C10 C CH2 0.000 -0.642 2.024 1.665
042 H101 H H 0.000 -0.060 2.538 0.897
042 H102 H H 0.000 0.026 1.423 2.285
042 C11 C CH3 0.000 -1.359 3.056 2.538
042 H113 H H 0.000 -1.925 2.560 3.285
042 H112 H H 0.000 -0.646 3.688 3.003
042 H111 H H 0.000 -2.008 3.642 1.939
042 C2 C CH1 0.000 -2.238 -0.722 -0.441
042 H2 H H 0.000 -2.737 -0.332 -1.339
042 O1 O O2 0.000 -2.014 -2.133 -0.390
042 C3 C CH1 0.000 -3.059 -1.648 0.459
042 H3 H H 0.000 -2.845 -1.609 1.536
042 C4 C C 0.000 -4.482 -1.938 0.058
042 O4 O O 0.000 -4.796 -3.055 -0.295
042 N1 N NH1 0.000 -5.405 -0.958 0.091
042 HN1 H H 0.000 -5.144 -0.028 0.385
042 C5 C CH1 0.000 -6.789 -1.240 -0.300
042 H5 H H 0.000 -6.796 -1.978 -1.115
042 C12 C CH1 0.000 -7.553 -1.800 0.901
042 H12 H H 0.000 -8.564 -2.095 0.587
042 C13 C CH3 0.000 -6.813 -3.020 1.454
042 H133 H H 0.000 -7.342 -3.408 2.286
042 H132 H H 0.000 -6.745 -3.764 0.702
042 H131 H H 0.000 -5.839 -2.736 1.757
042 O8 O OH1 0.000 -7.644 -0.798 1.917
042 HO8 H H 0.000 -6.755 -0.539 2.192
042 C6 C C 0.000 -7.448 0.032 -0.767
042 O5 O O 0.000 -6.825 1.071 -0.775
042 N2 N NH1 0.000 -8.732 0.013 -1.179
042 HN2 H H 0.000 -9.251 -0.853 -1.174
042 C7 C CH1 0.000 -9.373 1.249 -1.634
042 H7 H H 0.000 -8.636 1.874 -2.156
042 C8 C C 0.000 -9.917 2.000 -0.445
042 O6 O OC -0.500 -9.776 1.533 0.707
042 O7 O OC -0.500 -10.507 3.090 -0.611
042 C14 C CH1 0.000 -10.520 0.908 -2.588
042 H14 H H 0.000 -10.140 0.284 -3.409
042 C15 C CH3 0.000 -11.606 0.143 -1.827
042 H153 H H 0.000 -11.199 -0.751 -1.431
042 H152 H H 0.000 -11.974 0.744 -1.035
042 H151 H H 0.000 -12.401 -0.094 -2.487
042 C16 C CH2 0.000 -11.110 2.198 -3.159
042 H161 H H 0.000 -10.316 2.786 -3.624
042 H162 H H 0.000 -11.566 2.777 -2.353
042 C17 C CH3 0.000 -12.171 1.854 -4.206
042 H173 H H 0.000 -12.943 1.282 -3.757
042 H172 H H 0.000 -12.582 2.746 -4.604
042 H171 H H 0.000 -11.730 1.292 -4.989
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
042 O2 n/a C9 START
042 C9 O2 C2 .
042 O3 C9 C10 .
042 C10 O3 C11 .
042 H101 C10 . .
042 H102 C10 . .
042 C11 C10 H111 .
042 H113 C11 . .
042 H112 C11 . .
042 H111 C11 . .
042 C2 C9 O1 .
042 H2 C2 . .
042 O1 C2 C3 .
042 C3 O1 C4 .
042 H3 C3 . .
042 C4 C3 N1 .
042 O4 C4 . .
042 N1 C4 C5 .
042 HN1 N1 . .
042 C5 N1 C6 .
042 H5 C5 . .
042 C12 C5 O8 .
042 H12 C12 . .
042 C13 C12 H131 .
042 H133 C13 . .
042 H132 C13 . .
042 H131 C13 . .
042 O8 C12 HO8 .
042 HO8 O8 . .
042 C6 C5 N2 .
042 O5 C6 . .
042 N2 C6 C7 .
042 HN2 N2 . .
042 C7 N2 C14 .
042 H7 C7 . .
042 C8 C7 O7 .
042 O6 C8 . .
042 O7 C8 . .
042 C14 C7 C16 .
042 H14 C14 . .
042 C15 C14 H151 .
042 H153 C15 . .
042 H152 C15 . .
042 H151 C15 . .
042 C16 C14 C17 .
042 H161 C16 . .
042 H162 C16 . .
042 C17 C16 H171 .
042 H173 C17 . .
042 H172 C17 . .
042 H171 C17 . END
042 C3 C2 . 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
042 C11 C10 single 1.513 0.020
042 C10 O3 single 1.426 0.020
042 H101 C10 single 1.092 0.020
042 H102 C10 single 1.092 0.020
042 H111 C11 single 1.059 0.020
042 H112 C11 single 1.059 0.020
042 H113 C11 single 1.059 0.020
042 C3 C2 single 1.524 0.020
042 C3 O1 single 1.426 0.020
042 C4 C3 single 1.500 0.020
042 H3 C3 single 1.099 0.020
042 O1 C2 single 1.426 0.020
042 C2 C9 single 1.500 0.020
042 H2 C2 single 1.099 0.020
042 O4 C4 double 1.220 0.020
042 N1 C4 single 1.330 0.020
042 C5 N1 single 1.450 0.020
042 HN1 N1 single 1.010 0.020
042 C6 C5 single 1.500 0.020
042 C12 C5 single 1.524 0.020
042 H5 C5 single 1.099 0.020
042 O5 C6 double 1.220 0.020
042 N2 C6 single 1.330 0.020
042 O8 C12 single 1.432 0.020
042 C13 C12 single 1.524 0.020
042 H12 C12 single 1.099 0.020
042 HO8 O8 single 0.967 0.020
042 H131 C13 single 1.059 0.020
042 H132 C13 single 1.059 0.020
042 H133 C13 single 1.059 0.020
042 C7 N2 single 1.450 0.020
042 HN2 N2 single 1.010 0.020
042 C8 C7 single 1.500 0.020
042 C14 C7 single 1.524 0.020
042 H7 C7 single 1.099 0.020
042 O7 C8 deloc 1.250 0.020
042 O6 C8 deloc 1.250 0.020
042 C16 C14 single 1.524 0.020
042 C15 C14 single 1.524 0.020
042 H14 C14 single 1.099 0.020
042 C17 C16 single 1.513 0.020
042 H161 C16 single 1.092 0.020
042 H162 C16 single 1.092 0.020
042 H151 C15 single 1.059 0.020
042 H152 C15 single 1.059 0.020
042 H153 C15 single 1.059 0.020
042 H171 C17 single 1.059 0.020
042 H172 C17 single 1.059 0.020
042 H173 C17 single 1.059 0.020
042 C9 O2 deloc 1.220 0.020
042 O3 C9 deloc 1.454 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
042 O2 C9 O3 119.000 3.000
042 O2 C9 C2 120.500 3.000
042 O3 C9 C2 120.000 3.000
042 C9 O3 C10 120.000 3.000
042 O3 C10 H101 109.470 3.000
042 O3 C10 H102 109.470 3.000
042 O3 C10 C11 109.470 3.000
042 H101 C10 H102 107.900 3.000
042 H101 C10 C11 109.470 3.000
042 H102 C10 C11 109.470 3.000
042 C10 C11 H113 109.470 3.000
042 C10 C11 H112 109.470 3.000
042 C10 C11 H111 109.470 3.000
042 H113 C11 H112 109.470 3.000
042 H113 C11 H111 109.470 3.000
042 H112 C11 H111 109.470 3.000
042 C9 C2 H2 108.810 3.000
042 C9 C2 O1 109.470 3.000
042 C9 C2 C3 109.470 3.000
042 H2 C2 O1 109.470 3.000
042 H2 C2 C3 108.340 3.000
042 O1 C2 C3 57.699 3.000
042 C2 O1 C3 64.601 3.000
042 O1 C3 H3 109.470 3.000
042 O1 C3 C4 109.470 3.000
042 O1 C3 C2 57.699 3.000
042 H3 C3 C4 108.810 3.000
042 H3 C3 C2 108.340 3.000
042 C4 C3 C2 109.470 3.000
042 C3 C4 O4 120.500 3.000
042 C3 C4 N1 116.500 3.000
042 O4 C4 N1 123.000 3.000
042 C4 N1 HN1 120.000 3.000
042 C4 N1 C5 121.500 3.000
042 HN1 N1 C5 118.500 3.000
042 N1 C5 H5 108.550 3.000
042 N1 C5 C12 110.000 3.000
042 N1 C5 C6 111.600 3.000
042 H5 C5 C12 108.340 3.000
042 H5 C5 C6 108.810 3.000
042 C12 C5 C6 109.470 3.000
042 C5 C12 H12 108.340 3.000
042 C5 C12 C13 111.000 3.000
042 C5 C12 O8 109.470 3.000
042 H12 C12 C13 108.340 3.000
042 H12 C12 O8 109.470 3.000
042 C13 C12 O8 109.470 3.000
042 C12 C13 H133 109.470 3.000
042 C12 C13 H132 109.470 3.000
042 C12 C13 H131 109.470 3.000
042 H133 C13 H132 109.470 3.000
042 H133 C13 H131 109.470 3.000
042 H132 C13 H131 109.470 3.000
042 C12 O8 HO8 109.470 3.000
042 C5 C6 O5 120.500 3.000
042 C5 C6 N2 116.500 3.000
042 O5 C6 N2 123.000 3.000
042 C6 N2 HN2 120.000 3.000
042 C6 N2 C7 121.500 3.000
042 HN2 N2 C7 118.500 3.000
042 N2 C7 H7 108.550 3.000
042 N2 C7 C8 111.600 3.000
042 N2 C7 C14 110.000 3.000
042 H7 C7 C8 108.810 3.000
042 H7 C7 C14 108.340 3.000
042 C8 C7 C14 109.470 3.000
042 C7 C8 O6 118.500 3.000
042 C7 C8 O7 118.500 3.000
042 O6 C8 O7 123.000 3.000
042 C7 C14 H14 108.340 3.000
042 C7 C14 C15 111.000 3.000
042 C7 C14 C16 111.000 3.000
042 H14 C14 C15 108.340 3.000
042 H14 C14 C16 108.340 3.000
042 C15 C14 C16 111.000 3.000
042 C14 C15 H153 109.470 3.000
042 C14 C15 H152 109.470 3.000
042 C14 C15 H151 109.470 3.000
042 H153 C15 H152 109.470 3.000
042 H153 C15 H151 109.470 3.000
042 H152 C15 H151 109.470 3.000
042 C14 C16 H161 109.470 3.000
042 C14 C16 H162 109.470 3.000
042 C14 C16 C17 111.000 3.000
042 H161 C16 H162 107.900 3.000
042 H161 C16 C17 109.470 3.000
042 H162 C16 C17 109.470 3.000
042 C16 C17 H173 109.470 3.000
042 C16 C17 H172 109.470 3.000
042 C16 C17 H171 109.470 3.000
042 H173 C17 H172 109.470 3.000
042 H173 C17 H171 109.470 3.000
042 H172 C17 H171 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
042 var_1 O2 C9 O3 C10 0.015 20.000 1
042 var_2 C9 O3 C10 C11 -179.990 20.000 1
042 var_3 O3 C10 C11 H111 -60.028 20.000 3
042 var_4 O2 C9 C2 O1 47.511 20.000 3
042 var_5 C9 C2 O1 C3 106.876 20.000 1
042 var_6 C2 O1 C3 C4 106.886 20.000 1
042 var_7 O1 C3 C2 C9 -106.875 20.000 3
042 var_8 O1 C3 C4 N1 -133.630 20.000 3
042 CONST_1 C3 C4 N1 C5 180.000 0.000 0
042 var_9 C4 N1 C5 C6 -154.997 20.000 3
042 var_10 N1 C5 C12 O8 65.002 20.000 3
042 var_11 C5 C12 C13 H131 59.982 20.000 3
042 var_12 C5 C12 O8 HO8 -59.974 20.000 1
042 var_13 N1 C5 C6 N2 179.970 20.000 3
042 CONST_2 C5 C6 N2 C7 180.000 0.000 0
042 var_14 C6 N2 C7 C14 155.050 20.000 3
042 var_15 N2 C7 C8 O7 -179.996 20.000 3
042 var_16 N2 C7 C14 C16 -175.008 20.000 3
042 var_17 C7 C14 C15 H151 -179.979 20.000 3
042 var_18 C7 C14 C16 C17 174.973 20.000 3
042 var_19 C14 C16 C17 H171 -60.007 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
042 chir_01 C3 C2 O1 C4 positiv
042 chir_02 C2 C3 O1 C9 positiv
042 chir_03 C5 N1 C6 C12 positiv
042 chir_04 C12 C5 O8 C13 positiv
042 chir_05 C7 N2 C8 C14 positiv
042 chir_06 C14 C7 C16 C15 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
042 plan-1 C4 0.020
042 plan-1 C3 0.020
042 plan-1 O4 0.020
042 plan-1 N1 0.020
042 plan-1 HN1 0.020
042 plan-2 N1 0.020
042 plan-2 C4 0.020
042 plan-2 C5 0.020
042 plan-2 HN1 0.020
042 plan-3 C6 0.020
042 plan-3 C5 0.020
042 plan-3 O5 0.020
042 plan-3 N2 0.020
042 plan-3 HN2 0.020
042 plan-4 N2 0.020
042 plan-4 C6 0.020
042 plan-4 C7 0.020
042 plan-4 HN2 0.020
042 plan-5 C8 0.020
042 plan-5 C7 0.020
042 plan-5 O7 0.020
042 plan-5 O6 0.020
042 plan-6 C9 0.020
042 plan-6 C2 0.020
042 plan-6 O2 0.020
042 plan-6 O3 0.020
# ------------------------------------------------------
|
