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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
75V 75V 'N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN' non-polymer 47 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_75V
#
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
75V O7 O OC -0.500 0.000 0.000 0.000
75V C8 C C 0.000 -0.349 -1.181 -0.219
75V O6 O OC -0.500 0.486 -2.108 -0.128
75V C7 C CH1 0.000 -1.777 -1.487 -0.595
75V H7 H H 0.000 -2.214 -2.166 0.150
75V C16 C CH3 0.000 -1.810 -2.152 -1.972
75V H163 H H 0.000 -2.813 -2.367 -2.237
75V H162 H H 0.000 -1.389 -1.499 -2.691
75V H161 H H 0.000 -1.252 -3.052 -1.944
75V N2 N NH1 0.000 -2.549 -0.242 -0.634
75V HN2 H H 0.000 -2.081 0.637 -0.803
75V C6 C C 0.000 -3.883 -0.271 -0.445
75V O5 O O 0.000 -4.445 -1.327 -0.242
75V C5 C CH1 0.000 -4.677 1.009 -0.486
75V H5 H H 0.000 -4.558 1.483 -1.471
75V C12 C CH1 0.000 -4.169 1.959 0.601
75V H12 H H 0.000 -3.107 2.181 0.426
75V C13 C CH3 0.000 -4.975 3.259 0.559
75V H133 H H 0.000 -6.000 3.047 0.727
75V H132 H H 0.000 -4.625 3.918 1.312
75V H131 H H 0.000 -4.862 3.717 -0.390
75V C14 C CH2 0.000 -4.334 1.301 1.971
75V H141 H H 0.000 -3.833 0.331 1.971
75V H142 H H 0.000 -5.396 1.160 2.181
75V C15 C CH3 0.000 -3.714 2.196 3.046
75V H153 H H 0.000 -4.199 3.139 3.048
75V H152 H H 0.000 -3.827 1.743 3.998
75V H151 H H 0.000 -2.682 2.334 2.844
75V N1 N NH1 0.000 -6.093 0.714 -0.254
75V HN1 H H 0.000 -6.358 -0.116 0.257
75V C4 C C 0.000 -7.041 1.549 -0.722
75V O4 O O 0.000 -6.723 2.545 -1.336
75V C3 C CH1 0.000 -8.498 1.244 -0.482
75V H3 H H 0.000 -8.900 1.493 0.510
75V O1 O O2 0.000 -9.394 1.363 -1.591
75V C2 C CH1 0.000 -9.097 0.025 -1.186
75V H2 H H 0.000 -8.425 -0.553 -1.835
75V C9 C C 0.000 -10.173 -0.744 -0.463
75V O2 O O -0.500 -11.341 -0.759 -0.911
75V O3 O O2 -0.500 -9.897 -1.367 0.586
75V C10 C CH2 0.000 -10.913 -2.155 1.359
75V H101 H H 0.000 -11.322 -2.920 0.696
75V H102 H H 0.000 -11.711 -1.472 1.659
75V C11 C CH3 0.000 -10.316 -2.820 2.601
75V H113 H H 0.000 -11.070 -3.363 3.113
75V H112 H H 0.000 -9.542 -3.484 2.313
75V H111 H H 0.000 -9.919 -2.079 3.248
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
75V O7 n/a C8 START
75V C8 O7 C7 .
75V O6 C8 . .
75V C7 C8 N2 .
75V H7 C7 . .
75V C16 C7 H161 .
75V H163 C16 . .
75V H162 C16 . .
75V H161 C16 . .
75V N2 C7 C6 .
75V HN2 N2 . .
75V C6 N2 C5 .
75V O5 C6 . .
75V C5 C6 N1 .
75V H5 C5 . .
75V C12 C5 C14 .
75V H12 C12 . .
75V C13 C12 H131 .
75V H133 C13 . .
75V H132 C13 . .
75V H131 C13 . .
75V C14 C12 C15 .
75V H141 C14 . .
75V H142 C14 . .
75V C15 C14 H151 .
75V H153 C15 . .
75V H152 C15 . .
75V H151 C15 . .
75V N1 C5 C4 .
75V HN1 N1 . .
75V C4 N1 C3 .
75V O4 C4 . .
75V C3 C4 O1 .
75V H3 C3 . .
75V O1 C3 C2 .
75V C2 O1 C9 .
75V H2 C2 . .
75V C9 C2 O3 .
75V O2 C9 . .
75V O3 C9 C10 .
75V C10 O3 C11 .
75V H101 C10 . .
75V H102 C10 . .
75V C11 C10 H111 .
75V H113 C11 . .
75V H112 C11 . .
75V H111 C11 . END
75V 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
75V O2 C9 deloc 1.220 0.020
75V O3 C9 deloc 1.454 0.020
75V C9 C2 single 1.500 0.020
75V C10 O3 single 1.426 0.020
75V C11 C10 single 1.513 0.020
75V H101 C10 single 1.092 0.020
75V H102 C10 single 1.092 0.020
75V H111 C11 single 1.059 0.020
75V H112 C11 single 1.059 0.020
75V H113 C11 single 1.059 0.020
75V C3 C4 single 1.500 0.020
75V O4 C4 double 1.220 0.020
75V C4 N1 single 1.330 0.020
75V C3 C2 single 1.524 0.020
75V O1 C3 single 1.426 0.020
75V H3 C3 single 1.099 0.020
75V C2 O1 single 1.426 0.020
75V H2 C2 single 1.099 0.020
75V N1 C5 single 1.450 0.020
75V HN1 N1 single 1.010 0.020
75V C5 C6 single 1.500 0.020
75V C12 C5 single 1.524 0.020
75V H5 C5 single 1.099 0.020
75V O5 C6 double 1.220 0.020
75V C6 N2 single 1.330 0.020
75V C14 C12 single 1.524 0.020
75V C13 C12 single 1.524 0.020
75V H12 C12 single 1.099 0.020
75V C15 C14 single 1.513 0.020
75V H141 C14 single 1.092 0.020
75V H142 C14 single 1.092 0.020
75V H131 C13 single 1.059 0.020
75V H132 C13 single 1.059 0.020
75V H133 C13 single 1.059 0.020
75V H151 C15 single 1.059 0.020
75V H152 C15 single 1.059 0.020
75V H153 C15 single 1.059 0.020
75V N2 C7 single 1.450 0.020
75V HN2 N2 single 1.010 0.020
75V C7 C8 single 1.500 0.020
75V C16 C7 single 1.524 0.020
75V H7 C7 single 1.099 0.020
75V O6 C8 deloc 1.250 0.020
75V C8 O7 deloc 1.250 0.020
75V H161 C16 single 1.059 0.020
75V H162 C16 single 1.059 0.020
75V H163 C16 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
75V O7 C8 O6 123.000 3.000
75V O7 C8 C7 118.500 3.000
75V O6 C8 C7 118.500 3.000
75V C8 C7 H7 108.810 3.000
75V C8 C7 C16 109.470 3.000
75V C8 C7 N2 111.600 3.000
75V H7 C7 C16 108.340 3.000
75V H7 C7 N2 108.550 3.000
75V C16 C7 N2 110.000 3.000
75V C7 C16 H163 109.470 3.000
75V C7 C16 H162 109.470 3.000
75V C7 C16 H161 109.470 3.000
75V H163 C16 H162 109.470 3.000
75V H163 C16 H161 109.470 3.000
75V H162 C16 H161 109.470 3.000
75V C7 N2 HN2 118.500 3.000
75V C7 N2 C6 121.500 3.000
75V HN2 N2 C6 120.000 3.000
75V N2 C6 O5 123.000 3.000
75V N2 C6 C5 116.500 3.000
75V O5 C6 C5 120.500 3.000
75V C6 C5 H5 108.810 3.000
75V C6 C5 C12 109.470 3.000
75V C6 C5 N1 111.600 3.000
75V H5 C5 C12 108.340 3.000
75V H5 C5 N1 108.550 3.000
75V C12 C5 N1 110.000 3.000
75V C5 C12 H12 108.340 3.000
75V C5 C12 C13 111.000 3.000
75V C5 C12 C14 111.000 3.000
75V H12 C12 C13 108.340 3.000
75V H12 C12 C14 108.340 3.000
75V C13 C12 C14 111.000 3.000
75V C12 C13 H133 109.470 3.000
75V C12 C13 H132 109.470 3.000
75V C12 C13 H131 109.470 3.000
75V H133 C13 H132 109.470 3.000
75V H133 C13 H131 109.470 3.000
75V H132 C13 H131 109.470 3.000
75V C12 C14 H141 109.470 3.000
75V C12 C14 H142 109.470 3.000
75V C12 C14 C15 111.000 3.000
75V H141 C14 H142 107.900 3.000
75V H141 C14 C15 109.470 3.000
75V H142 C14 C15 109.470 3.000
75V C14 C15 H153 109.470 3.000
75V C14 C15 H152 109.470 3.000
75V C14 C15 H151 109.470 3.000
75V H153 C15 H152 109.470 3.000
75V H153 C15 H151 109.470 3.000
75V H152 C15 H151 109.470 3.000
75V C5 N1 HN1 118.500 3.000
75V C5 N1 C4 121.500 3.000
75V HN1 N1 C4 120.000 3.000
75V N1 C4 O4 123.000 3.000
75V N1 C4 C3 116.500 3.000
75V O4 C4 C3 120.500 3.000
75V C4 C3 H3 108.810 3.000
75V C4 C3 O1 109.470 3.000
75V C4 C3 C2 109.470 3.000
75V H3 C3 O1 109.470 3.000
75V H3 C3 C2 108.340 3.000
75V O1 C3 C2 57.699 3.000
75V C3 O1 C2 64.601 3.000
75V O1 C2 H2 109.470 3.000
75V O1 C2 C9 109.470 3.000
75V O1 C2 C3 57.699 3.000
75V H2 C2 C9 108.810 3.000
75V H2 C2 C3 108.340 3.000
75V C9 C2 C3 109.470 3.000
75V C2 C9 O2 120.500 3.000
75V C2 C9 O3 120.000 3.000
75V O2 C9 O3 119.000 3.000
75V C9 O3 C10 120.000 3.000
75V O3 C10 H101 109.470 3.000
75V O3 C10 H102 109.470 3.000
75V O3 C10 C11 109.470 3.000
75V H101 C10 H102 107.900 3.000
75V H101 C10 C11 109.470 3.000
75V H102 C10 C11 109.470 3.000
75V C10 C11 H113 109.470 3.000
75V C10 C11 H112 109.470 3.000
75V C10 C11 H111 109.470 3.000
75V H113 C11 H112 109.470 3.000
75V H113 C11 H111 109.470 3.000
75V H112 C11 H111 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
75V var_1 O7 C8 C7 N2 -0.069 20.000 3
75V var_2 C8 C7 C16 H161 60.019 20.000 3
75V var_3 C8 C7 N2 C6 -155.002 20.000 3
75V CONST_1 C7 N2 C6 C5 180.000 0.000 0
75V var_4 N2 C6 C5 N1 -179.993 20.000 3
75V var_5 C6 C5 C12 C14 -60.014 20.000 3
75V var_6 C5 C12 C13 H131 -60.019 20.000 3
75V var_7 C5 C12 C14 C15 175.011 20.000 3
75V var_8 C12 C14 C15 H151 -60.022 20.000 3
75V var_9 C6 C5 N1 C4 -154.988 20.000 3
75V CONST_2 C5 N1 C4 C3 180.000 0.000 0
75V var_10 N1 C4 C3 O1 -133.612 20.000 3
75V var_11 C4 C3 C2 O1 -106.811 20.000 3
75V var_12 C4 C3 O1 C2 106.879 20.000 1
75V var_13 C3 O1 C2 C9 106.878 20.000 1
75V var_14 O1 C2 C9 O3 -132.486 20.000 3
75V var_15 C2 C9 O3 C10 -179.964 20.000 1
75V var_16 C9 O3 C10 C11 -179.988 20.000 1
75V var_17 O3 C10 C11 H111 60.001 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
75V chir_01 C3 C4 C2 O1 positiv
75V chir_02 C2 C9 C3 O1 positiv
75V chir_03 C5 N1 C6 C12 positiv
75V chir_04 C12 C5 C14 C13 positiv
75V chir_05 C7 N2 C8 C16 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
75V plan-1 C9 0.020
75V plan-1 O2 0.020
75V plan-1 O3 0.020
75V plan-1 C2 0.020
75V plan-2 C4 0.020
75V plan-2 C3 0.020
75V plan-2 O4 0.020
75V plan-2 N1 0.020
75V plan-2 HN1 0.020
75V plan-3 N1 0.020
75V plan-3 C4 0.020
75V plan-3 C5 0.020
75V plan-3 HN1 0.020
75V plan-4 C6 0.020
75V plan-4 C5 0.020
75V plan-4 O5 0.020
75V plan-4 N2 0.020
75V plan-4 HN2 0.020
75V plan-5 N2 0.020
75V plan-5 C6 0.020
75V plan-5 C7 0.020
75V plan-5 HN2 0.020
75V plan-6 C8 0.020
75V plan-6 C7 0.020
75V plan-6 O6 0.020
75V plan-6 O7 0.020
# ------------------------------------------------------
|
