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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
2ED 2ED 'N-[(1R,2R,3E)-2-hydroxy-1-(hydroxyme' non-polymer 63 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2ED
#
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
2ED O2 O O 0.000 0.000 0.000 0.000
2ED C18 C C 0.000 -0.982 -0.023 -0.710
2ED C19 C CH3 0.000 -1.725 1.254 -1.010
2ED H19B H H 0.000 -1.726 1.427 -2.055
2ED H19A H H 0.000 -2.724 1.172 -0.666
2ED H19 H H 0.000 -1.250 2.064 -0.520
2ED N N NH1 0.000 -1.410 -1.190 -1.231
2ED HN H H 0.000 -2.228 -1.209 -1.823
2ED C1 C CH1 0.000 -0.689 -2.431 -0.939
2ED H1 H H 0.000 -0.299 -2.395 0.088
2ED C C CH2 0.000 0.474 -2.587 -1.922
2ED H H H 0.000 1.066 -3.464 -1.648
2ED HA H H 0.000 1.106 -1.697 -1.882
2ED O3 O OH1 0.000 -0.039 -2.751 -3.245
2ED HO3 H H 0.000 0.695 -2.850 -3.865
2ED C2 C CH1 0.000 -1.640 -3.620 -1.081
2ED H2 H H 0.000 -1.124 -4.541 -0.776
2ED O1 O OH1 0.000 -2.056 -3.736 -2.444
2ED HO1 H H 0.000 -2.511 -2.926 -2.711
2ED C3 C C1 0.000 -2.847 -3.406 -0.204
2ED H3 H H 0.000 -2.720 -3.215 0.849
2ED C4 C C1 0.000 -4.049 -3.452 -0.721
2ED H4 H H 0.000 -4.176 -3.643 -1.774
2ED C5 C CH2 0.000 -5.255 -3.238 0.157
2ED H5 H H 0.000 -4.929 -2.974 1.165
2ED H5A H H 0.000 -5.844 -4.157 0.195
2ED C6 C CH2 0.000 -6.110 -2.106 -0.418
2ED H6 H H 0.000 -6.434 -2.372 -1.427
2ED H6A H H 0.000 -5.519 -1.189 -0.457
2ED C10 C CH2 0.000 -7.335 -1.889 0.473
2ED H17 H H 0.000 -7.008 -1.625 1.481
2ED H18 H H 0.000 -7.924 -2.808 0.511
2ED C11 C CH2 0.000 -8.189 -0.757 -0.101
2ED H191 H H 0.000 -8.513 -1.023 -1.109
2ED H20 H H 0.000 -7.598 0.160 -0.139
2ED C12 C CH2 0.000 -9.413 -0.539 0.790
2ED H21 H H 0.000 -9.086 -0.275 1.798
2ED H22 H H 0.000 -10.002 -1.458 0.828
2ED C13 C CH2 0.000 -10.267 0.593 0.216
2ED H23 H H 0.000 -10.592 0.327 -0.793
2ED H24 H H 0.000 -9.676 1.510 0.177
2ED C14 C CH2 0.000 -11.492 0.810 1.107
2ED H25 H H 0.000 -11.166 1.074 2.115
2ED H26 H H 0.000 -12.081 -0.109 1.146
2ED C15 C CH2 0.000 -12.347 1.942 0.532
2ED H27 H H 0.000 -12.671 1.676 -0.476
2ED H28 H H 0.000 -11.756 2.859 0.493
2ED C16 C CH2 0.000 -13.571 2.159 1.424
2ED H29 H H 0.000 -13.244 2.422 2.432
2ED H30 H H 0.000 -14.160 1.240 1.462
2ED C17 C CH2 0.000 -14.425 3.290 0.850
2ED H31 H H 0.000 -14.749 3.025 -0.159
2ED H32 H H 0.000 -13.834 4.208 0.812
2ED C181 C CH2 0.000 -15.650 3.508 1.740
2ED H33 H H 0.000 -15.324 3.771 2.748
2ED H34 H H 0.000 -16.239 2.589 1.778
2ED C191 C CH2 0.000 -16.505 4.640 1.166
2ED H35 H H 0.000 -16.830 4.374 0.158
2ED H36 H H 0.000 -15.913 5.557 1.127
2ED C20 C CH3 0.000 -17.729 4.857 2.058
2ED H39 H H 0.000 -18.304 3.968 2.097
2ED H38 H H 0.000 -17.415 5.116 3.037
2ED H37 H H 0.000 -18.323 5.641 1.662
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
2ED O2 n/a C18 START
2ED C18 O2 N .
2ED C19 C18 H19 .
2ED H19B C19 . .
2ED H19A C19 . .
2ED H19 C19 . .
2ED N C18 C1 .
2ED HN N . .
2ED C1 N C2 .
2ED H1 C1 . .
2ED C C1 O3 .
2ED H C . .
2ED HA C . .
2ED O3 C HO3 .
2ED HO3 O3 . .
2ED C2 C1 C3 .
2ED H2 C2 . .
2ED O1 C2 HO1 .
2ED HO1 O1 . .
2ED C3 C2 C4 .
2ED H3 C3 . .
2ED C4 C3 C5 .
2ED H4 C4 . .
2ED C5 C4 C6 .
2ED H5 C5 . .
2ED H5A C5 . .
2ED C6 C5 C10 .
2ED H6 C6 . .
2ED H6A C6 . .
2ED C10 C6 C11 .
2ED H17 C10 . .
2ED H18 C10 . .
2ED C11 C10 C12 .
2ED H191 C11 . .
2ED H20 C11 . .
2ED C12 C11 C13 .
2ED H21 C12 . .
2ED H22 C12 . .
2ED C13 C12 C14 .
2ED H23 C13 . .
2ED H24 C13 . .
2ED C14 C13 C15 .
2ED H25 C14 . .
2ED H26 C14 . .
2ED C15 C14 C16 .
2ED H27 C15 . .
2ED H28 C15 . .
2ED C16 C15 C17 .
2ED H29 C16 . .
2ED H30 C16 . .
2ED C17 C16 C181 .
2ED H31 C17 . .
2ED H32 C17 . .
2ED C181 C17 C191 .
2ED H33 C181 . .
2ED H34 C181 . .
2ED C191 C181 C20 .
2ED H35 C191 . .
2ED H36 C191 . .
2ED C20 C191 H37 .
2ED H39 C20 . .
2ED H38 C20 . .
2ED H37 C20 . END
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
2ED C18 O2 double 1.220 0.020
2ED O3 C single 1.432 0.020
2ED HO3 O3 single 0.967 0.020
2ED O1 C2 single 1.432 0.020
2ED HO1 O1 single 0.967 0.020
2ED C2 C1 single 1.524 0.020
2ED C1 N single 1.450 0.020
2ED C C1 single 1.524 0.020
2ED H1 C1 single 1.099 0.020
2ED C3 C2 single 1.510 0.020
2ED H2 C2 single 1.099 0.020
2ED C4 C3 double 1.330 0.020
2ED H3 C3 single 1.077 0.020
2ED C5 C4 single 1.510 0.020
2ED H4 C4 single 1.077 0.020
2ED C6 C5 single 1.524 0.020
2ED H5 C5 single 1.092 0.020
2ED H5A C5 single 1.092 0.020
2ED H6 C6 single 1.092 0.020
2ED H6A C6 single 1.092 0.020
2ED C19 C18 single 1.500 0.020
2ED N C18 single 1.330 0.020
2ED H19 C19 single 1.059 0.020
2ED H19A C19 single 1.059 0.020
2ED H19B C19 single 1.059 0.020
2ED HN N single 1.010 0.020
2ED H C single 1.092 0.020
2ED HA C single 1.092 0.020
2ED C10 C6 single 1.524 0.020
2ED C11 C10 single 1.524 0.020
2ED C12 C11 single 1.524 0.020
2ED C13 C12 single 1.524 0.020
2ED C14 C13 single 1.524 0.020
2ED C15 C14 single 1.524 0.020
2ED C16 C15 single 1.524 0.020
2ED C17 C16 single 1.524 0.020
2ED C181 C17 single 1.524 0.020
2ED C191 C181 single 1.524 0.020
2ED C20 C191 single 1.513 0.020
2ED H17 C10 single 1.092 0.020
2ED H18 C10 single 1.092 0.020
2ED H191 C11 single 1.092 0.020
2ED H20 C11 single 1.092 0.020
2ED H21 C12 single 1.092 0.020
2ED H22 C12 single 1.092 0.020
2ED H23 C13 single 1.092 0.020
2ED H24 C13 single 1.092 0.020
2ED H25 C14 single 1.092 0.020
2ED H26 C14 single 1.092 0.020
2ED H27 C15 single 1.092 0.020
2ED H28 C15 single 1.092 0.020
2ED H29 C16 single 1.092 0.020
2ED H30 C16 single 1.092 0.020
2ED H31 C17 single 1.092 0.020
2ED H32 C17 single 1.092 0.020
2ED H33 C181 single 1.092 0.020
2ED H34 C181 single 1.092 0.020
2ED H35 C191 single 1.092 0.020
2ED H36 C191 single 1.092 0.020
2ED H37 C20 single 1.059 0.020
2ED H38 C20 single 1.059 0.020
2ED H39 C20 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
2ED O2 C18 C19 123.000 3.000
2ED O2 C18 N 123.000 3.000
2ED C19 C18 N 116.500 3.000
2ED C18 C19 H19B 109.470 3.000
2ED C18 C19 H19A 109.470 3.000
2ED C18 C19 H19 109.470 3.000
2ED H19B C19 H19A 109.470 3.000
2ED H19B C19 H19 109.470 3.000
2ED H19A C19 H19 109.470 3.000
2ED C18 N HN 120.000 3.000
2ED C18 N C1 121.500 3.000
2ED HN N C1 118.500 3.000
2ED N C1 H1 108.550 3.000
2ED N C1 C 110.000 3.000
2ED N C1 C2 110.000 3.000
2ED H1 C1 C 108.340 3.000
2ED H1 C1 C2 108.340 3.000
2ED C C1 C2 111.000 3.000
2ED C1 C H 109.470 3.000
2ED C1 C HA 109.470 3.000
2ED C1 C O3 109.470 3.000
2ED H C HA 107.900 3.000
2ED H C O3 109.470 3.000
2ED HA C O3 109.470 3.000
2ED C O3 HO3 109.470 3.000
2ED C1 C2 H2 108.340 3.000
2ED C1 C2 O1 109.470 3.000
2ED C1 C2 C3 109.470 3.000
2ED H2 C2 O1 109.470 3.000
2ED H2 C2 C3 108.810 3.000
2ED O1 C2 C3 109.470 3.000
2ED C2 O1 HO1 109.470 3.000
2ED C2 C3 H3 120.000 3.000
2ED C2 C3 C4 120.000 3.000
2ED H3 C3 C4 120.000 3.000
2ED C3 C4 H4 120.000 3.000
2ED C3 C4 C5 120.000 3.000
2ED H4 C4 C5 120.000 3.000
2ED C4 C5 H5 109.470 3.000
2ED C4 C5 H5A 109.470 3.000
2ED C4 C5 C6 109.470 3.000
2ED H5 C5 H5A 107.900 3.000
2ED H5 C5 C6 109.470 3.000
2ED H5A C5 C6 109.470 3.000
2ED C5 C6 H6 109.470 3.000
2ED C5 C6 H6A 109.470 3.000
2ED C5 C6 C10 111.000 3.000
2ED H6 C6 H6A 107.900 3.000
2ED H6 C6 C10 109.470 3.000
2ED H6A C6 C10 109.470 3.000
2ED C6 C10 H17 109.470 3.000
2ED C6 C10 H18 109.470 3.000
2ED C6 C10 C11 111.000 3.000
2ED H17 C10 H18 107.900 3.000
2ED H17 C10 C11 109.470 3.000
2ED H18 C10 C11 109.470 3.000
2ED C10 C11 H191 109.470 3.000
2ED C10 C11 H20 109.470 3.000
2ED C10 C11 C12 111.000 3.000
2ED H191 C11 H20 107.900 3.000
2ED H191 C11 C12 109.470 3.000
2ED H20 C11 C12 109.470 3.000
2ED C11 C12 H21 109.470 3.000
2ED C11 C12 H22 109.470 3.000
2ED C11 C12 C13 111.000 3.000
2ED H21 C12 H22 107.900 3.000
2ED H21 C12 C13 109.470 3.000
2ED H22 C12 C13 109.470 3.000
2ED C12 C13 H23 109.470 3.000
2ED C12 C13 H24 109.470 3.000
2ED C12 C13 C14 111.000 3.000
2ED H23 C13 H24 107.900 3.000
2ED H23 C13 C14 109.470 3.000
2ED H24 C13 C14 109.470 3.000
2ED C13 C14 H25 109.470 3.000
2ED C13 C14 H26 109.470 3.000
2ED C13 C14 C15 111.000 3.000
2ED H25 C14 H26 107.900 3.000
2ED H25 C14 C15 109.470 3.000
2ED H26 C14 C15 109.470 3.000
2ED C14 C15 H27 109.470 3.000
2ED C14 C15 H28 109.470 3.000
2ED C14 C15 C16 111.000 3.000
2ED H27 C15 H28 107.900 3.000
2ED H27 C15 C16 109.470 3.000
2ED H28 C15 C16 109.470 3.000
2ED C15 C16 H29 109.470 3.000
2ED C15 C16 H30 109.470 3.000
2ED C15 C16 C17 111.000 3.000
2ED H29 C16 H30 107.900 3.000
2ED H29 C16 C17 109.470 3.000
2ED H30 C16 C17 109.470 3.000
2ED C16 C17 H31 109.470 3.000
2ED C16 C17 H32 109.470 3.000
2ED C16 C17 C181 111.000 3.000
2ED H31 C17 H32 107.900 3.000
2ED H31 C17 C181 109.470 3.000
2ED H32 C17 C181 109.470 3.000
2ED C17 C181 H33 109.470 3.000
2ED C17 C181 H34 109.470 3.000
2ED C17 C181 C191 111.000 3.000
2ED H33 C181 H34 107.900 3.000
2ED H33 C181 C191 109.470 3.000
2ED H34 C181 C191 109.470 3.000
2ED C181 C191 H35 109.470 3.000
2ED C181 C191 H36 109.470 3.000
2ED C181 C191 C20 111.000 3.000
2ED H35 C191 H36 107.900 3.000
2ED H35 C191 C20 109.470 3.000
2ED H36 C191 C20 109.470 3.000
2ED C191 C20 H39 109.470 3.000
2ED C191 C20 H38 109.470 3.000
2ED C191 C20 H37 109.470 3.000
2ED H39 C20 H38 109.470 3.000
2ED H39 C20 H37 109.470 3.000
2ED H38 C20 H37 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
2ED var_1 O2 C18 C19 H19 0.018 20.000 1
2ED CONST_1 O2 C18 N C1 0.000 0.000 0
2ED var_2 C18 N C1 C2 154.989 20.000 3
2ED var_3 N C1 C O3 -65.004 20.000 3
2ED var_4 C1 C O3 HO3 -179.966 20.000 1
2ED var_5 N C1 C2 C3 -55.037 20.000 3
2ED var_6 C1 C2 O1 HO1 -60.062 20.000 1
2ED var_7 C1 C2 C3 C4 125.017 20.000 1
2ED CONST_2 C2 C3 C4 C5 180.000 0.000 0
2ED var_8 C3 C4 C5 C6 124.999 20.000 1
2ED var_9 C4 C5 C6 C10 179.989 20.000 3
2ED var_10 C5 C6 C10 C11 179.977 20.000 3
2ED var_11 C6 C10 C11 C12 -179.986 20.000 3
2ED var_12 C10 C11 C12 C13 180.000 20.000 3
2ED var_13 C11 C12 C13 C14 179.986 20.000 3
2ED var_14 C12 C13 C14 C15 -179.977 20.000 3
2ED var_15 C13 C14 C15 C16 -179.995 20.000 3
2ED var_16 C14 C15 C16 C17 179.977 20.000 3
2ED var_17 C15 C16 C17 C181 179.972 20.000 3
2ED var_18 C16 C17 C181 C191 180.000 20.000 3
2ED var_19 C17 C181 C191 C20 -179.940 20.000 3
2ED var_20 C181 C191 C20 H37 -179.972 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
2ED chir_01 C1 C2 N C positiv
2ED chir_02 C2 O1 C1 C3 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
2ED plan-1 C3 0.020
2ED plan-1 C2 0.020
2ED plan-1 C4 0.020
2ED plan-1 H3 0.020
2ED plan-1 C5 0.020
2ED plan-1 H4 0.020
2ED plan-2 C18 0.020
2ED plan-2 O2 0.020
2ED plan-2 C19 0.020
2ED plan-2 N 0.020
2ED plan-2 HN 0.020
2ED plan-3 N 0.020
2ED plan-3 C1 0.020
2ED plan-3 C18 0.020
2ED plan-3 HN 0.020
# ------------------------------------------------------
|
