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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
DH2 DH2 '(2S,3S)-2-(3,4-DIHYDROXYPHENYL)-3,5,' non-polymer 34 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DH2
#
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
DH2 O13 O O 0.000 0.000 0.000 0.000
DH2 C9 C C 0.000 -1.208 -0.094 -0.065
DH2 C3 C CR6 0.000 -1.941 0.018 -1.335
DH2 C2 C CR6 0.000 -1.236 0.105 -2.547
DH2 O30 O OH1 0.000 0.119 0.037 -2.554
DH2 HA H H 0.000 0.485 0.927 -2.465
DH2 C10 C CH1 0.000 -2.076 -0.332 1.163
DH2 HD H H 0.000 -2.301 -1.402 1.266
DH2 O27 O OH1 0.000 -1.411 0.147 2.334
DH2 H27 H H 0.000 -0.586 -0.341 2.456
DH2 C11 C CH1 0.000 -3.370 0.461 0.927
DH2 H11 H H 0.000 -3.123 1.514 0.734
DH2 O12 O O2 0.000 -4.067 -0.072 -0.188
DH2 C4 C CR6 0.000 -3.345 0.051 -1.321
DH2 C5 C CR16 0.000 -4.020 0.214 -2.524
DH2 HB H H 0.000 -5.102 0.258 -2.531
DH2 C6 C CR6 0.000 -3.319 0.319 -3.716
DH2 O29 O OH1 0.000 -3.997 0.483 -4.879
DH2 HC H H 0.000 -4.117 1.427 -5.051
DH2 C1 C CR16 0.000 -1.931 0.259 -3.732
DH2 H1 H H 0.000 -1.395 0.333 -4.670
DH2 C14 C CR6 0.000 -4.244 0.367 2.152
DH2 C19 C CR16 0.000 -5.167 -0.655 2.264
DH2 H19 H H 0.000 -5.266 -1.385 1.470
DH2 C18 C CR6 0.000 -5.968 -0.745 3.391
DH2 O23 O OH1 0.000 -6.874 -1.752 3.504
DH2 H23 H H 0.000 -7.717 -1.471 3.122
DH2 C17 C CR6 0.000 -5.846 0.200 4.404
DH2 O24 O OH1 0.000 -6.633 0.119 5.510
DH2 H24 H H 0.000 -7.448 0.618 5.363
DH2 C16 C CR16 0.000 -4.922 1.225 4.284
DH2 H16 H H 0.000 -4.825 1.962 5.072
DH2 C15 C CR16 0.000 -4.123 1.307 3.159
DH2 H15 H H 0.000 -3.402 2.109 3.065
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
DH2 O13 n/a C9 START
DH2 C9 O13 C10 .
DH2 C3 C9 C2 .
DH2 C2 C3 O30 .
DH2 O30 C2 HA .
DH2 HA O30 . .
DH2 C10 C9 C11 .
DH2 HD C10 . .
DH2 O27 C10 H27 .
DH2 H27 O27 . .
DH2 C11 C10 C14 .
DH2 H11 C11 . .
DH2 O12 C11 C4 .
DH2 C4 O12 C5 .
DH2 C5 C4 C6 .
DH2 HB C5 . .
DH2 C6 C5 C1 .
DH2 O29 C6 HC .
DH2 HC O29 . .
DH2 C1 C6 H1 .
DH2 H1 C1 . .
DH2 C14 C11 C19 .
DH2 C19 C14 C18 .
DH2 H19 C19 . .
DH2 C18 C19 C17 .
DH2 O23 C18 H23 .
DH2 H23 O23 . .
DH2 C17 C18 C16 .
DH2 O24 C17 H24 .
DH2 H24 O24 . .
DH2 C16 C17 C15 .
DH2 H16 C16 . .
DH2 C15 C16 H15 .
DH2 H15 C15 . END
DH2 C1 C2 . ADD
DH2 C3 C4 . ADD
DH2 C14 C15 . 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
DH2 C1 C2 double 1.390 0.020
DH2 C1 C6 single 1.390 0.020
DH2 H1 C1 single 1.083 0.020
DH2 C2 C3 single 1.487 0.020
DH2 O30 C2 single 1.362 0.020
DH2 C3 C4 double 1.487 0.020
DH2 C3 C9 single 1.500 0.020
DH2 C5 C4 single 1.390 0.020
DH2 C4 O12 single 1.370 0.020
DH2 C6 C5 double 1.390 0.020
DH2 HB C5 single 1.083 0.020
DH2 O29 C6 single 1.362 0.020
DH2 C10 C9 single 1.500 0.020
DH2 C9 O13 double 1.220 0.020
DH2 C11 C10 single 1.524 0.020
DH2 O27 C10 single 1.432 0.020
DH2 HD C10 single 1.099 0.020
DH2 C14 C11 single 1.480 0.020
DH2 O12 C11 single 1.426 0.020
DH2 H11 C11 single 1.099 0.020
DH2 C14 C15 double 1.390 0.020
DH2 C19 C14 single 1.390 0.020
DH2 C15 C16 single 1.390 0.020
DH2 H15 C15 single 1.083 0.020
DH2 C16 C17 double 1.390 0.020
DH2 H16 C16 single 1.083 0.020
DH2 C17 C18 single 1.487 0.020
DH2 O24 C17 single 1.362 0.020
DH2 C18 C19 double 1.390 0.020
DH2 O23 C18 single 1.362 0.020
DH2 H19 C19 single 1.083 0.020
DH2 H23 O23 single 0.967 0.020
DH2 H24 O24 single 0.967 0.020
DH2 H27 O27 single 0.967 0.020
DH2 HC O29 single 0.967 0.020
DH2 HA O30 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
DH2 O13 C9 C3 120.500 3.000
DH2 O13 C9 C10 120.500 3.000
DH2 C3 C9 C10 120.000 3.000
DH2 C9 C3 C2 120.000 3.000
DH2 C9 C3 C4 120.000 3.000
DH2 C2 C3 C4 120.000 3.000
DH2 C3 C2 O30 120.000 3.000
DH2 C3 C2 C1 120.000 3.000
DH2 O30 C2 C1 120.000 3.000
DH2 C2 O30 HA 109.470 3.000
DH2 C9 C10 HD 108.810 3.000
DH2 C9 C10 O27 109.470 3.000
DH2 C9 C10 C11 109.470 3.000
DH2 HD C10 O27 109.470 3.000
DH2 HD C10 C11 108.340 3.000
DH2 O27 C10 C11 109.470 3.000
DH2 C10 O27 H27 109.470 3.000
DH2 C10 C11 H11 108.340 3.000
DH2 C10 C11 O12 109.470 3.000
DH2 C10 C11 C14 109.470 3.000
DH2 H11 C11 O12 109.470 3.000
DH2 H11 C11 C14 109.470 3.000
DH2 O12 C11 C14 109.470 3.000
DH2 C11 O12 C4 120.000 3.000
DH2 O12 C4 C5 120.000 3.000
DH2 O12 C4 C3 120.000 3.000
DH2 C5 C4 C3 120.000 3.000
DH2 C4 C5 HB 120.000 3.000
DH2 C4 C5 C6 120.000 3.000
DH2 HB C5 C6 120.000 3.000
DH2 C5 C6 O29 120.000 3.000
DH2 C5 C6 C1 120.000 3.000
DH2 O29 C6 C1 120.000 3.000
DH2 C6 O29 HC 109.470 3.000
DH2 C6 C1 H1 120.000 3.000
DH2 C6 C1 C2 120.000 3.000
DH2 H1 C1 C2 120.000 3.000
DH2 C11 C14 C19 120.000 3.000
DH2 C11 C14 C15 120.000 3.000
DH2 C19 C14 C15 120.000 3.000
DH2 C14 C19 H19 120.000 3.000
DH2 C14 C19 C18 120.000 3.000
DH2 H19 C19 C18 120.000 3.000
DH2 C19 C18 O23 120.000 3.000
DH2 C19 C18 C17 120.000 3.000
DH2 O23 C18 C17 120.000 3.000
DH2 C18 O23 H23 109.470 3.000
DH2 C18 C17 O24 120.000 3.000
DH2 C18 C17 C16 120.000 3.000
DH2 O24 C17 C16 120.000 3.000
DH2 C17 O24 H24 109.470 3.000
DH2 C17 C16 H16 120.000 3.000
DH2 C17 C16 C15 120.000 3.000
DH2 H16 C16 C15 120.000 3.000
DH2 C16 C15 H15 120.000 3.000
DH2 C16 C15 C14 120.000 3.000
DH2 H15 C15 C14 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
DH2 var_1 O13 C9 C3 C2 0.000 20.000 1
DH2 CONST_1 C9 C3 C4 O12 0.000 0.000 0
DH2 CONST_2 C9 C3 C2 O30 0.000 0.000 0
DH2 var_2 C3 C2 O30 HA -90.004 20.000 1
DH2 var_3 O13 C9 C10 C11 150.000 20.000 3
DH2 var_4 C9 C10 O27 H27 -61.733 20.000 1
DH2 var_5 C9 C10 C11 C14 180.000 20.000 3
DH2 var_6 C10 C11 O12 C4 -60.000 20.000 1
DH2 var_7 C11 O12 C4 C5 -150.000 20.000 1
DH2 CONST_3 O12 C4 C5 C6 180.000 0.000 0
DH2 CONST_4 C4 C5 C6 C1 0.000 0.000 0
DH2 var_8 C5 C6 O29 HC 90.057 20.000 1
DH2 CONST_5 C5 C6 C1 C2 0.000 0.000 0
DH2 CONST_6 C6 C1 C2 C3 0.000 0.000 0
DH2 var_9 C10 C11 C14 C19 -90.298 20.000 1
DH2 CONST_7 C11 C14 C15 C16 180.000 0.000 0
DH2 CONST_8 C11 C14 C19 C18 180.000 0.000 0
DH2 CONST_9 C14 C19 C18 C17 0.000 0.000 0
DH2 var_10 C19 C18 O23 H23 -89.680 20.000 1
DH2 CONST_10 C19 C18 C17 C16 0.000 0.000 0
DH2 var_11 C18 C17 O24 H24 -89.960 20.000 1
DH2 CONST_11 C18 C17 C16 C15 0.000 0.000 0
DH2 CONST_12 C17 C16 C15 C14 0.000 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
DH2 chir_01 C10 C9 C11 O27 positiv
DH2 chir_02 C11 C10 C14 O12 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
DH2 plan-1 C1 0.020
DH2 plan-1 C2 0.020
DH2 plan-1 C6 0.020
DH2 plan-1 H1 0.020
DH2 plan-1 C3 0.020
DH2 plan-1 C4 0.020
DH2 plan-1 C5 0.020
DH2 plan-1 O30 0.020
DH2 plan-1 C9 0.020
DH2 plan-1 O12 0.020
DH2 plan-1 HB 0.020
DH2 plan-1 O29 0.020
DH2 plan-2 C9 0.020
DH2 plan-2 C3 0.020
DH2 plan-2 C10 0.020
DH2 plan-2 O13 0.020
DH2 plan-3 C14 0.020
DH2 plan-3 C11 0.020
DH2 plan-3 C15 0.020
DH2 plan-3 C19 0.020
DH2 plan-3 C16 0.020
DH2 plan-3 C17 0.020
DH2 plan-3 C18 0.020
DH2 plan-3 H15 0.020
DH2 plan-3 H16 0.020
DH2 plan-3 O24 0.020
DH2 plan-3 O23 0.020
DH2 plan-3 H19 0.020
# ------------------------------------------------------
|
