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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
CE3 CE3 '"(6S,7S)-3-[(ACETYLOXY)METHYL]-7-{[(' non-polymer 46 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CE3
#
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
CE3 O6 O OC -0.500 0.000 0.000 0.000
CE3 C12 C C 0.000 -0.987 -0.760 -0.116
CE3 O5 O OC -0.500 -0.993 -1.870 0.460
CE3 C4 C C 0.000 -2.144 -0.346 -0.931
CE3 C3 C C 0.000 -2.107 0.783 -1.626
CE3 C9 C CH2 0.000 -0.854 1.608 -1.478
CE3 H91 H H 0.000 -0.015 1.014 -1.848
CE3 H92 H H 0.000 -0.711 1.815 -0.416
CE3 O3 O O2 -0.500 -0.926 2.900 -2.236
CE3 C10 C C 0.000 0.038 3.692 -2.326
CE3 C11 C CH3 0.000 -0.141 5.023 -3.008
CE3 H113 H H 0.000 0.793 5.520 -3.068
CE3 H112 H H 0.000 -0.523 4.873 -3.985
CE3 H111 H H 0.000 -0.820 5.617 -2.453
CE3 O4 O O -0.500 1.152 3.378 -1.851
CE3 C2 C CH2 0.000 -3.151 1.339 -2.536
CE3 H22 H H 0.000 -2.868 1.087 -3.560
CE3 H21 H H 0.000 -3.153 2.424 -2.416
CE3 S S S2 0.000 -4.809 0.686 -2.185
CE3 N N N 0.000 -3.294 -1.158 -0.989
CE3 C C CH1 0.000 -4.373 -1.075 -2.024
CE3 HC H H 0.000 -4.154 -1.591 -2.969
CE3 C5 C C 0.000 -3.937 -2.071 -0.237
CE3 O O O 0.000 -3.627 -2.755 0.715
CE3 C1 C CH1 0.000 -5.216 -1.869 -1.031
CE3 H1 H H 0.000 -5.621 -2.801 -1.450
CE3 N1 N NH1 0.000 -6.220 -1.062 -0.333
CE3 HN1 H H 0.000 -6.094 -0.063 -0.246
CE3 C6 C C 0.000 -7.312 -1.651 0.193
CE3 O2 O O 0.000 -7.511 -2.836 0.010
CE3 C7 C C 0.000 -8.270 -0.854 0.994
CE3 N2 N N 0.000 -9.258 -1.445 1.605
CE3 O1 O O2 0.000 -9.479 -2.831 1.418
CE3 C8 C CH3 0.000 -10.617 -3.178 2.210
CE3 H83 H H 0.000 -10.418 -2.964 3.228
CE3 H82 H H 0.000 -11.456 -2.616 1.889
CE3 H81 H H 0.000 -10.822 -4.211 2.100
CE3 C14 C CR5 0.000 -8.106 0.611 1.100
CE3 C13 C CR15 0.000 -8.909 1.341 1.937
CE3 H13 H H 0.000 -9.709 1.011 2.588
CE3 S1 S S2 0.000 -8.274 2.989 1.657
CE3 C15 C CR5 0.000 -7.016 2.547 0.466
CE3 N3 N NRD5 0.000 -7.173 1.239 0.386
CE3 N4 N NH2 0.000 -6.112 3.362 -0.195
CE3 H42 H H 0.000 -5.447 2.968 -0.853
CE3 H41 H H 0.000 -6.104 4.364 -0.029
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
CE3 O6 n/a C12 START
CE3 C12 O6 C4 .
CE3 O5 C12 . .
CE3 C4 C12 N .
CE3 C3 C4 C2 .
CE3 C9 C3 O3 .
CE3 H91 C9 . .
CE3 H92 C9 . .
CE3 O3 C9 C10 .
CE3 C10 O3 O4 .
CE3 C11 C10 H111 .
CE3 H113 C11 . .
CE3 H112 C11 . .
CE3 H111 C11 . .
CE3 O4 C10 . .
CE3 C2 C3 S .
CE3 H22 C2 . .
CE3 H21 C2 . .
CE3 S C2 . .
CE3 N C4 C5 .
CE3 C N HC .
CE3 HC C . .
CE3 C5 N C1 .
CE3 O C5 . .
CE3 C1 C5 N1 .
CE3 H1 C1 . .
CE3 N1 C1 C6 .
CE3 HN1 N1 . .
CE3 C6 N1 C7 .
CE3 O2 C6 . .
CE3 C7 C6 C14 .
CE3 N2 C7 O1 .
CE3 O1 N2 C8 .
CE3 C8 O1 H81 .
CE3 H83 C8 . .
CE3 H82 C8 . .
CE3 H81 C8 . .
CE3 C14 C7 C13 .
CE3 C13 C14 S1 .
CE3 H13 C13 . .
CE3 S1 C13 C15 .
CE3 C15 S1 N4 .
CE3 N3 C15 . .
CE3 N4 C15 H41 .
CE3 H42 N4 . .
CE3 H41 N4 . END
CE3 C C1 . ADD
CE3 C S . ADD
CE3 C14 N3 . 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
CE3 C C1 single 1.524 0.020
CE3 C S single 1.765 0.020
CE3 C N single 1.455 0.020
CE3 HC C single 1.099 0.020
CE3 C1 C5 single 1.500 0.020
CE3 N1 C1 single 1.450 0.020
CE3 H1 C1 single 1.099 0.020
CE3 S C2 single 1.762 0.020
CE3 C2 C3 single 1.510 0.020
CE3 H21 C2 single 1.092 0.020
CE3 H22 C2 single 1.092 0.020
CE3 C3 C4 double 1.330 0.020
CE3 C9 C3 single 1.510 0.020
CE3 N C4 single 1.330 0.020
CE3 C4 C12 single 1.460 0.020
CE3 C5 N single 1.330 0.020
CE3 O C5 double 1.220 0.020
CE3 C6 N1 single 1.330 0.020
CE3 HN1 N1 single 1.010 0.020
CE3 O2 C6 double 1.220 0.020
CE3 C7 C6 single 1.460 0.020
CE3 N2 C7 double 1.260 0.020
CE3 C14 C7 single 1.490 0.020
CE3 O1 N2 single 1.255 0.020
CE3 C8 O1 single 1.426 0.020
CE3 H81 C8 single 1.059 0.020
CE3 H82 C8 single 1.059 0.020
CE3 H83 C8 single 1.059 0.020
CE3 C14 N3 single 1.350 0.020
CE3 C13 C14 double 1.387 0.020
CE3 N3 C15 double 1.350 0.020
CE3 N4 C15 single 1.355 0.020
CE3 C15 S1 single 1.745 0.020
CE3 H41 N4 single 1.010 0.020
CE3 H42 N4 single 1.010 0.020
CE3 S1 C13 single 1.745 0.020
CE3 H13 C13 single 1.083 0.020
CE3 O3 C9 single 1.426 0.020
CE3 H91 C9 single 1.092 0.020
CE3 H92 C9 single 1.092 0.020
CE3 C10 O3 deloc 1.454 0.020
CE3 O4 C10 deloc 1.220 0.020
CE3 C11 C10 single 1.500 0.020
CE3 H111 C11 single 1.059 0.020
CE3 H112 C11 single 1.059 0.020
CE3 H113 C11 single 1.059 0.020
CE3 O5 C12 deloc 1.250 0.020
CE3 C12 O6 deloc 1.250 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
CE3 O6 C12 O5 123.000 3.000
CE3 O6 C12 C4 120.000 3.000
CE3 O5 C12 C4 120.000 3.000
CE3 C12 C4 C3 120.000 3.000
CE3 C12 C4 N 116.500 3.000
CE3 C3 C4 N 116.500 3.000
CE3 C4 C3 C9 120.000 3.000
CE3 C4 C3 C2 120.000 3.000
CE3 C9 C3 C2 120.000 3.000
CE3 C3 C9 H91 109.470 3.000
CE3 C3 C9 H92 109.470 3.000
CE3 C3 C9 O3 109.470 3.000
CE3 H91 C9 H92 107.900 3.000
CE3 H91 C9 O3 109.470 3.000
CE3 H92 C9 O3 109.470 3.000
CE3 C9 O3 C10 120.000 3.000
CE3 O3 C10 C11 120.000 3.000
CE3 O3 C10 O4 119.000 3.000
CE3 C11 C10 O4 123.000 3.000
CE3 C10 C11 H113 109.470 3.000
CE3 C10 C11 H112 109.470 3.000
CE3 C10 C11 H111 109.470 3.000
CE3 H113 C11 H112 109.470 3.000
CE3 H113 C11 H111 109.470 3.000
CE3 H112 C11 H111 109.470 3.000
CE3 C3 C2 H22 109.470 3.000
CE3 C3 C2 H21 109.470 3.000
CE3 C3 C2 S 109.500 3.000
CE3 H22 C2 H21 107.900 3.000
CE3 H22 C2 S 109.500 3.000
CE3 H21 C2 S 109.500 3.000
CE3 C2 S C 98.391 3.000
CE3 C4 N C 121.000 3.000
CE3 C4 N C5 120.000 3.000
CE3 C N C5 121.000 3.000
CE3 N C HC 109.470 3.000
CE3 N C C1 105.000 3.000
CE3 N C S 109.500 3.000
CE3 C1 C S 109.500 3.000
CE3 HC C C1 108.340 3.000
CE3 HC C S 109.500 3.000
CE3 N C5 O 123.000 3.000
CE3 N C5 C1 116.500 3.000
CE3 O C5 C1 120.500 3.000
CE3 C5 C1 H1 108.810 3.000
CE3 C5 C1 N1 111.600 3.000
CE3 C5 C1 C 109.470 3.000
CE3 H1 C1 N1 108.550 3.000
CE3 H1 C1 C 108.340 3.000
CE3 N1 C1 C 110.000 3.000
CE3 C1 N1 HN1 118.500 3.000
CE3 C1 N1 C6 121.500 3.000
CE3 HN1 N1 C6 120.000 3.000
CE3 N1 C6 O2 123.000 3.000
CE3 N1 C6 C7 120.000 3.000
CE3 O2 C6 C7 120.500 3.000
CE3 C6 C7 N2 116.500 3.000
CE3 C6 C7 C14 120.000 3.000
CE3 N2 C7 C14 120.000 3.000
CE3 C7 N2 O1 120.000 3.000
CE3 N2 O1 C8 120.000 3.000
CE3 O1 C8 H83 109.470 3.000
CE3 O1 C8 H82 109.470 3.000
CE3 O1 C8 H81 109.470 3.000
CE3 H83 C8 H82 109.470 3.000
CE3 H83 C8 H81 109.470 3.000
CE3 H82 C8 H81 109.470 3.000
CE3 C7 C14 C13 126.000 3.000
CE3 C7 C14 N3 126.000 3.000
CE3 C13 C14 N3 108.000 3.000
CE3 C14 C13 H13 126.000 3.000
CE3 C14 C13 S1 108.000 3.000
CE3 H13 C13 S1 108.000 3.000
CE3 C13 S1 C15 97.262 3.000
CE3 S1 C15 N3 108.000 3.000
CE3 S1 C15 N4 108.000 3.000
CE3 N3 C15 N4 108.000 3.000
CE3 C15 N3 C14 108.000 3.000
CE3 C15 N4 H42 120.000 3.000
CE3 C15 N4 H41 120.000 3.000
CE3 H42 N4 H41 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
CE3 var_1 O6 C12 C4 N -175.620 20.000 1
CE3 var_2 C12 C4 C3 C2 180.000 20.000 1
CE3 var_3 C4 C3 C9 O3 -176.869 20.000 3
CE3 var_4 C3 C9 O3 C10 -174.921 20.000 1
CE3 var_5 C9 O3 C10 O4 5.101 20.000 1
CE3 var_6 O3 C10 C11 H111 65.048 20.000 1
CE3 var_7 C4 C3 C2 S 30.000 20.000 3
CE3 var_8 C3 C2 S C -60.000 20.000 1
CE3 CONST_1 C12 C4 N C5 30.000 0.000 0
CE3 var_9 C4 N C C1 -150.000 20.000 3
CE3 var_10 N C C1 C5 -10.053 20.000 3
CE3 var_11 N C S C2 60.000 20.000 1
CE3 CONST_2 C4 N C5 C1 180.000 0.000 0
CE3 var_12 N C5 C1 N1 -103.372 20.000 3
CE3 var_13 C5 C1 N1 C6 -106.060 20.000 3
CE3 CONST_3 C1 N1 C6 C7 180.000 0.000 0
CE3 var_14 N1 C6 C7 C14 6.360 20.000 1
CE3 CONST_4 C6 C7 N2 O1 0.000 0.000 0
CE3 var_15 C7 N2 O1 C8 179.977 20.000 1
CE3 var_16 N2 O1 C8 H81 179.953 20.000 1
CE3 var_17 C6 C7 C14 C13 -173.854 20.000 1
CE3 CONST_5 C7 C14 N3 C15 180.000 0.000 0
CE3 CONST_6 C7 C14 C13 S1 180.000 0.000 0
CE3 CONST_7 C14 C13 S1 C15 0.000 0.000 0
CE3 CONST_8 C13 S1 C15 N4 180.000 0.000 0
CE3 CONST_9 S1 C15 N3 C14 0.000 0.000 0
CE3 CONST_10 S1 C15 N4 H41 0.010 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
CE3 chir_01 C C1 S N negativ
CE3 chir_02 C1 C C5 N1 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
CE3 plan-1 C3 0.020
CE3 plan-1 C2 0.020
CE3 plan-1 C4 0.020
CE3 plan-1 C9 0.020
CE3 plan-2 C4 0.020
CE3 plan-2 C3 0.020
CE3 plan-2 N 0.020
CE3 plan-2 C12 0.020
CE3 plan-3 N 0.020
CE3 plan-3 C 0.020
CE3 plan-3 C4 0.020
CE3 plan-3 C5 0.020
CE3 plan-4 C5 0.020
CE3 plan-4 C1 0.020
CE3 plan-4 N 0.020
CE3 plan-4 O 0.020
CE3 plan-5 N1 0.020
CE3 plan-5 C1 0.020
CE3 plan-5 C6 0.020
CE3 plan-5 HN1 0.020
CE3 plan-6 C6 0.020
CE3 plan-6 N1 0.020
CE3 plan-6 O2 0.020
CE3 plan-6 C7 0.020
CE3 plan-6 HN1 0.020
CE3 plan-7 C7 0.020
CE3 plan-7 C6 0.020
CE3 plan-7 N2 0.020
CE3 plan-7 C14 0.020
CE3 plan-7 O1 0.020
CE3 plan-8 C14 0.020
CE3 plan-8 C7 0.020
CE3 plan-8 N3 0.020
CE3 plan-8 C13 0.020
CE3 plan-8 C15 0.020
CE3 plan-8 S1 0.020
CE3 plan-8 N4 0.020
CE3 plan-8 H13 0.020
CE3 plan-8 H42 0.020
CE3 plan-8 H41 0.020
CE3 plan-9 N4 0.020
CE3 plan-9 C15 0.020
CE3 plan-9 H41 0.020
CE3 plan-9 H42 0.020
CE3 plan-10 C10 0.020
CE3 plan-10 O3 0.020
CE3 plan-10 O4 0.020
CE3 plan-10 C11 0.020
CE3 plan-11 C12 0.020
CE3 plan-11 C4 0.020
CE3 plan-11 O5 0.020
CE3 plan-11 O6 0.020
# ------------------------------------------------------
|
