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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
2DS 2DS 'N-[(2,3-dihydroxyphenyl)carbonyl]-O-' non-polymer 52 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2DS
#
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
2DS O14 O OC -0.500 0.000 0.000 0.000
2DS C27 C C 0.000 -0.643 1.068 0.099
2DS O12 O OC -0.500 -0.663 1.878 -0.854
2DS C24 C CH1 0.000 -1.397 1.378 1.367
2DS H24 H H 0.000 -0.694 1.412 2.211
2DS N3 N NH1 0.000 -2.063 2.677 1.235
2DS HN3 H H 0.000 -3.027 2.721 0.938
2DS C21 C C 0.000 -1.389 3.811 1.509
2DS O9 O O 0.000 -0.229 3.757 1.868
2DS C18 C CR6 0.000 -2.061 5.118 1.376
2DS C15 C CR16 0.000 -3.397 5.183 0.968
2DS H15 H H 0.000 -3.943 4.272 0.755
2DS C12 C CR16 0.000 -4.018 6.406 0.839
2DS H12 H H 0.000 -5.052 6.453 0.519
2DS C9 C CR16 0.000 -3.328 7.575 1.115
2DS H9 H H 0.000 -3.825 8.532 1.011
2DS C6 C CR6 0.000 -2.006 7.527 1.524
2DS O6 O OH1 0.000 -1.335 8.678 1.793
2DS HO6 H H 0.000 -0.905 8.996 0.987
2DS C3 C CR6 0.000 -1.365 6.299 1.660
2DS O3 O OH1 0.000 -0.069 6.247 2.061
2DS HO3 H H 0.000 0.508 6.285 1.287
2DS C30 C CH2 0.000 -2.443 0.292 1.619
2DS H30 H H 0.000 -3.020 0.580 2.500
2DS H30A H H 0.000 -1.915 -0.642 1.821
2DS O15 O O2 -0.500 -3.366 0.103 0.457
2DS C25 C C 0.000 -4.278 -0.752 0.511
2DS O10 O O -0.500 -4.418 -1.452 1.538
2DS C22 C CH1 0.000 -5.206 -0.939 -0.662
2DS H22 H H 0.000 -5.736 0.002 -0.863
2DS C20 C CH2 0.000 -4.395 -1.341 -1.895
2DS H18 H H 0.000 -3.734 -0.519 -2.180
2DS H19 H H 0.000 -5.075 -1.562 -2.721
2DS O11 O OH1 0.000 -3.614 -2.500 -1.596
2DS H20 H H 0.000 -3.102 -2.754 -2.376
2DS N1 N NH1 0.000 -6.177 -1.991 -0.352
2DS HN1 H H 0.000 -5.950 -2.704 0.327
2DS C19 C C 0.000 -7.374 -2.008 -0.973
2DS O7 O O 0.000 -7.646 -1.150 -1.790
2DS C16 C CR6 0.000 -8.352 -3.068 -0.660
2DS C1 C CR6 0.000 -9.595 -3.089 -1.304
2DS O1 O OH1 0.000 -9.907 -2.134 -2.217
2DS HO1 H H 0.000 -9.630 -2.427 -3.096
2DS C13 C CR16 0.000 -8.039 -4.059 0.274
2DS H13 H H 0.000 -7.079 -4.048 0.775
2DS C10 C CR16 0.000 -8.953 -5.051 0.557
2DS H10 H H 0.000 -8.708 -5.819 1.281
2DS C7 C CR16 0.000 -10.183 -5.072 -0.079
2DS H7 H H 0.000 -10.895 -5.856 0.150
2DS C4 C CR6 0.000 -10.507 -4.096 -1.006
2DS O4 O OH1 0.000 -11.717 -4.124 -1.627
2DS HO4 H H 0.000 -11.650 -4.645 -2.438
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
2DS O14 n/a C27 START
2DS C27 O14 C24 .
2DS O12 C27 . .
2DS C24 C27 C30 .
2DS H24 C24 . .
2DS N3 C24 C21 .
2DS HN3 N3 . .
2DS C21 N3 C18 .
2DS O9 C21 . .
2DS C18 C21 C3 .
2DS C15 C18 C12 .
2DS H15 C15 . .
2DS C12 C15 C9 .
2DS H12 C12 . .
2DS C9 C12 C6 .
2DS H9 C9 . .
2DS C6 C9 O6 .
2DS O6 C6 HO6 .
2DS HO6 O6 . .
2DS C3 C18 O3 .
2DS O3 C3 HO3 .
2DS HO3 O3 . .
2DS C30 C24 O15 .
2DS H30 C30 . .
2DS H30A C30 . .
2DS O15 C30 C25 .
2DS C25 O15 C22 .
2DS O10 C25 . .
2DS C22 C25 N1 .
2DS H22 C22 . .
2DS C20 C22 O11 .
2DS H18 C20 . .
2DS H19 C20 . .
2DS O11 C20 H20 .
2DS H20 O11 . .
2DS N1 C22 C19 .
2DS HN1 N1 . .
2DS C19 N1 C16 .
2DS O7 C19 . .
2DS C16 C19 C13 .
2DS C1 C16 O1 .
2DS O1 C1 HO1 .
2DS HO1 O1 . .
2DS C13 C16 C10 .
2DS H13 C13 . .
2DS C10 C13 C7 .
2DS H10 C10 . .
2DS C7 C10 C4 .
2DS H7 C7 . .
2DS C4 C7 O4 .
2DS O4 C4 HO4 .
2DS HO4 O4 . END
2DS C1 C4 . ADD
2DS C3 C6 . 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
2DS C1 C16 single 1.487 0.020
2DS N1 C22 single 1.450 0.020
2DS HN1 N1 single 1.010 0.020
2DS O1 C1 single 1.362 0.020
2DS HO1 O1 single 0.967 0.020
2DS O3 C3 single 1.362 0.020
2DS C3 C18 single 1.487 0.020
2DS N3 C24 single 1.450 0.020
2DS HN3 N3 single 1.010 0.020
2DS HO3 O3 single 0.967 0.020
2DS C1 C4 double 1.487 0.020
2DS C4 C7 single 1.390 0.020
2DS O4 C4 single 1.362 0.020
2DS HO4 O4 single 0.967 0.020
2DS C3 C6 double 1.487 0.020
2DS O6 C6 single 1.362 0.020
2DS HO6 O6 single 0.967 0.020
2DS C7 C10 double 1.390 0.020
2DS H7 C7 single 1.083 0.020
2DS C6 C9 single 1.390 0.020
2DS C9 C12 double 1.390 0.020
2DS H9 C9 single 1.083 0.020
2DS C10 C13 single 1.390 0.020
2DS H10 C10 single 1.083 0.020
2DS O10 C25 deloc 1.220 0.020
2DS C12 C15 single 1.390 0.020
2DS H12 C12 single 1.083 0.020
2DS H13 C13 single 1.083 0.020
2DS C15 C18 double 1.390 0.020
2DS H15 C15 single 1.083 0.020
2DS C13 C16 double 1.390 0.020
2DS C16 C19 single 1.500 0.020
2DS C18 C21 single 1.500 0.020
2DS C19 N1 single 1.330 0.020
2DS O7 C19 double 1.220 0.020
2DS C21 N3 single 1.330 0.020
2DS O9 C21 double 1.220 0.020
2DS C22 C25 single 1.500 0.020
2DS C20 C22 single 1.524 0.020
2DS H22 C22 single 1.099 0.020
2DS C30 C24 single 1.524 0.020
2DS C24 C27 single 1.500 0.020
2DS H24 C24 single 1.099 0.020
2DS C25 O15 deloc 1.454 0.020
2DS O12 C27 deloc 1.250 0.020
2DS C27 O14 deloc 1.250 0.020
2DS O15 C30 single 1.426 0.020
2DS H30 C30 single 1.092 0.020
2DS H30A C30 single 1.092 0.020
2DS O11 C20 single 1.432 0.020
2DS H18 C20 single 1.092 0.020
2DS H19 C20 single 1.092 0.020
2DS H20 O11 single 0.967 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
2DS O14 C27 O12 123.000 3.000
2DS O14 C27 C24 118.500 3.000
2DS O12 C27 C24 118.500 3.000
2DS C27 C24 H24 108.810 3.000
2DS C27 C24 N3 111.600 3.000
2DS C27 C24 C30 109.470 3.000
2DS H24 C24 N3 108.550 3.000
2DS H24 C24 C30 108.340 3.000
2DS N3 C24 C30 110.000 3.000
2DS C24 N3 HN3 118.500 3.000
2DS C24 N3 C21 121.500 3.000
2DS HN3 N3 C21 120.000 3.000
2DS N3 C21 O9 123.000 3.000
2DS N3 C21 C18 120.000 3.000
2DS O9 C21 C18 120.500 3.000
2DS C21 C18 C15 120.000 3.000
2DS C21 C18 C3 120.000 3.000
2DS C15 C18 C3 120.000 3.000
2DS C18 C15 H15 120.000 3.000
2DS C18 C15 C12 120.000 3.000
2DS H15 C15 C12 120.000 3.000
2DS C15 C12 H12 120.000 3.000
2DS C15 C12 C9 120.000 3.000
2DS H12 C12 C9 120.000 3.000
2DS C12 C9 H9 120.000 3.000
2DS C12 C9 C6 120.000 3.000
2DS H9 C9 C6 120.000 3.000
2DS C9 C6 O6 120.000 3.000
2DS C9 C6 C3 120.000 3.000
2DS O6 C6 C3 120.000 3.000
2DS C6 O6 HO6 109.470 3.000
2DS C18 C3 O3 120.000 3.000
2DS C18 C3 C6 120.000 3.000
2DS O3 C3 C6 120.000 3.000
2DS C3 O3 HO3 109.470 3.000
2DS C24 C30 H30 109.470 3.000
2DS C24 C30 H30A 109.470 3.000
2DS C24 C30 O15 109.470 3.000
2DS H30 C30 H30A 107.900 3.000
2DS H30 C30 O15 109.470 3.000
2DS H30A C30 O15 109.470 3.000
2DS C30 O15 C25 120.000 3.000
2DS O15 C25 O10 119.000 3.000
2DS O15 C25 C22 120.000 3.000
2DS O10 C25 C22 120.500 3.000
2DS C25 C22 H22 108.810 3.000
2DS C25 C22 C20 109.470 3.000
2DS C25 C22 N1 111.600 3.000
2DS H22 C22 C20 108.340 3.000
2DS H22 C22 N1 108.550 3.000
2DS C20 C22 N1 110.000 3.000
2DS C22 C20 H18 109.470 3.000
2DS C22 C20 H19 109.470 3.000
2DS C22 C20 O11 109.470 3.000
2DS H18 C20 H19 107.900 3.000
2DS H18 C20 O11 109.470 3.000
2DS H19 C20 O11 109.470 3.000
2DS C20 O11 H20 109.470 3.000
2DS C22 N1 HN1 118.500 3.000
2DS C22 N1 C19 121.500 3.000
2DS HN1 N1 C19 120.000 3.000
2DS N1 C19 O7 123.000 3.000
2DS N1 C19 C16 120.000 3.000
2DS O7 C19 C16 120.500 3.000
2DS C19 C16 C1 120.000 3.000
2DS C19 C16 C13 120.000 3.000
2DS C1 C16 C13 120.000 3.000
2DS C16 C1 O1 120.000 3.000
2DS C16 C1 C4 120.000 3.000
2DS O1 C1 C4 120.000 3.000
2DS C1 O1 HO1 109.470 3.000
2DS C16 C13 H13 120.000 3.000
2DS C16 C13 C10 120.000 3.000
2DS H13 C13 C10 120.000 3.000
2DS C13 C10 H10 120.000 3.000
2DS C13 C10 C7 120.000 3.000
2DS H10 C10 C7 120.000 3.000
2DS C10 C7 H7 120.000 3.000
2DS C10 C7 C4 120.000 3.000
2DS H7 C7 C4 120.000 3.000
2DS C7 C4 O4 120.000 3.000
2DS C7 C4 C1 120.000 3.000
2DS O4 C4 C1 120.000 3.000
2DS C4 O4 HO4 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
2DS var_1 O14 C27 C24 C30 -59.971 20.000 3
2DS var_2 C27 C24 N3 C21 -84.904 20.000 3
2DS CONST_1 C24 N3 C21 C18 180.000 0.000 0
2DS var_3 N3 C21 C18 C3 179.957 20.000 1
2DS CONST_2 C21 C18 C15 C12 180.000 0.000 0
2DS CONST_3 C18 C15 C12 C9 0.000 0.000 0
2DS CONST_4 C15 C12 C9 C6 0.000 0.000 0
2DS CONST_5 C12 C9 C6 O6 180.000 0.000 0
2DS var_4 C9 C6 O6 HO6 -89.988 20.000 1
2DS CONST_6 C21 C18 C3 O3 0.000 0.000 0
2DS CONST_7 C18 C3 C6 C9 0.000 0.000 0
2DS var_5 C18 C3 O3 HO3 90.010 20.000 1
2DS var_6 C27 C24 C30 O15 -54.961 20.000 3
2DS var_7 C24 C30 O15 C25 -179.986 20.000 1
2DS var_8 C30 O15 C25 C22 179.973 20.000 1
2DS var_9 O15 C25 C22 N1 179.973 20.000 3
2DS var_10 C25 C22 C20 O11 54.969 20.000 3
2DS var_11 C22 C20 O11 H20 179.987 20.000 1
2DS var_12 C25 C22 N1 C19 154.980 20.000 3
2DS CONST_8 C22 N1 C19 C16 180.000 0.000 0
2DS var_13 N1 C19 C16 C13 -0.288 20.000 1
2DS CONST_9 C19 C16 C1 O1 0.000 0.000 0
2DS CONST_10 C16 C1 C4 C7 0.000 0.000 0
2DS var_14 C16 C1 O1 HO1 90.089 20.000 1
2DS CONST_11 C19 C16 C13 C10 180.000 0.000 0
2DS CONST_12 C16 C13 C10 C7 0.000 0.000 0
2DS CONST_13 C13 C10 C7 C4 0.000 0.000 0
2DS CONST_14 C10 C7 C4 O4 180.000 0.000 0
2DS var_15 C7 C4 O4 HO4 -89.927 20.000 1
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
2DS chir_01 C22 N1 C25 C20 negativ
2DS chir_02 C24 N3 C27 C30 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
2DS plan-1 C1 0.020
2DS plan-1 O1 0.020
2DS plan-1 C4 0.020
2DS plan-1 C16 0.020
2DS plan-1 C7 0.020
2DS plan-1 C10 0.020
2DS plan-1 C13 0.020
2DS plan-1 O4 0.020
2DS plan-1 H7 0.020
2DS plan-1 H10 0.020
2DS plan-1 H13 0.020
2DS plan-1 C19 0.020
2DS plan-2 N1 0.020
2DS plan-2 C19 0.020
2DS plan-2 C22 0.020
2DS plan-2 HN1 0.020
2DS plan-3 C3 0.020
2DS plan-3 O3 0.020
2DS plan-3 C6 0.020
2DS plan-3 C18 0.020
2DS plan-3 C9 0.020
2DS plan-3 C12 0.020
2DS plan-3 C15 0.020
2DS plan-3 O6 0.020
2DS plan-3 H9 0.020
2DS plan-3 H12 0.020
2DS plan-3 H15 0.020
2DS plan-3 C21 0.020
2DS plan-4 N3 0.020
2DS plan-4 C21 0.020
2DS plan-4 C24 0.020
2DS plan-4 HN3 0.020
2DS plan-5 C19 0.020
2DS plan-5 N1 0.020
2DS plan-5 O7 0.020
2DS plan-5 C16 0.020
2DS plan-5 HN1 0.020
2DS plan-6 C21 0.020
2DS plan-6 N3 0.020
2DS plan-6 O9 0.020
2DS plan-6 C18 0.020
2DS plan-6 HN3 0.020
2DS plan-7 C25 0.020
2DS plan-7 O10 0.020
2DS plan-7 O15 0.020
2DS plan-7 C22 0.020
2DS plan-8 C27 0.020
2DS plan-8 O12 0.020
2DS plan-8 O14 0.020
2DS plan-8 C24 0.020
# ------------------------------------------------------
|
