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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
DY6 DY6 '"2-({[3-(3,4-dihydroisoquinolin-2(1H' non-polymer 50 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DY6
#
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
DY6 O31 O OC -0.500 0.000 0.000 0.000
DY6 C27 C C 0.000 0.718 1.019 -0.102
DY6 O30 O OC -0.500 1.963 0.905 -0.146
DY6 C24 C CR6 0.000 0.099 2.354 -0.172
DY6 C26 C CR16 0.000 0.886 3.485 -0.400
DY6 H26 H H 0.000 1.957 3.382 -0.527
DY6 C29 C CR16 0.000 0.300 4.730 -0.463
DY6 H29 H H 0.000 0.914 5.606 -0.635
DY6 C28 C CR16 0.000 -1.069 4.868 -0.308
DY6 H28 H H 0.000 -1.521 5.850 -0.364
DY6 C25 C CR16 0.000 -1.862 3.760 -0.084
DY6 H25 H H 0.000 -2.932 3.876 0.035
DY6 C23 C CR6 0.000 -1.289 2.497 -0.010
DY6 N21 N NH1 0.000 -2.086 1.379 0.217
DY6 HN21 H H 0.000 -1.734 0.612 0.772
DY6 C18 C C 0.000 -3.326 1.319 -0.305
DY6 O22 O O 0.000 -3.780 2.274 -0.905
DY6 C14 C CR6 0.000 -4.136 0.093 -0.147
DY6 C10 C CR16 0.000 -5.422 0.027 -0.687
DY6 H10 H H 0.000 -5.829 0.875 -1.224
DY6 C19 C CR16 0.000 -3.618 -1.005 0.542
DY6 H19 H H 0.000 -2.620 -0.963 0.959
DY6 C15 C CR16 0.000 -4.381 -2.145 0.690
DY6 H15 H H 0.000 -3.982 -2.996 1.228
DY6 C11 C CR16 0.000 -5.655 -2.203 0.153
DY6 H11 H H 0.000 -6.250 -3.100 0.272
DY6 C5 C CR6 0.000 -6.172 -1.121 -0.536
DY6 S2 S ST 0.000 -7.795 -1.205 -1.215
DY6 O6 O OS 0.000 -8.085 -2.585 -1.394
DY6 O7 O OS 0.000 -7.837 -0.259 -2.275
DY6 N1 N N 0.000 -8.842 -0.655 -0.056
DY6 C4 C CH2 0.000 -9.201 0.770 0.037
DY6 H4 H H 0.000 -8.636 1.351 -0.695
DY6 H4A H H 0.000 -8.991 1.148 1.040
DY6 C9 C CH2 0.000 -10.696 0.897 -0.254
DY6 H9 H H 0.000 -10.860 0.742 -1.322
DY6 H9A H H 0.000 -11.024 1.902 0.021
DY6 C12 C CR6 0.000 -11.484 -0.125 0.533
DY6 C16 C CR16 0.000 -12.843 0.107 0.712
DY6 H16 H H 0.000 -13.294 1.000 0.298
DY6 C20 C CR16 0.000 -13.621 -0.791 1.413
DY6 H20 H H 0.000 -14.679 -0.603 1.549
DY6 C17 C CR16 0.000 -13.048 -1.932 1.942
DY6 H17 H H 0.000 -13.655 -2.643 2.489
DY6 C13 C CR16 0.000 -11.697 -2.162 1.770
DY6 H13 H H 0.000 -11.247 -3.055 2.186
DY6 C8 C CR6 0.000 -10.913 -1.258 1.068
DY6 C3 C CH2 0.000 -9.443 -1.565 0.924
DY6 H3A H H 0.000 -9.320 -2.596 0.588
DY6 H3 H H 0.000 -8.951 -1.438 1.891
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
DY6 O31 n/a C27 START
DY6 C27 O31 C24 .
DY6 O30 C27 . .
DY6 C24 C27 C26 .
DY6 C26 C24 C29 .
DY6 H26 C26 . .
DY6 C29 C26 C28 .
DY6 H29 C29 . .
DY6 C28 C29 C25 .
DY6 H28 C28 . .
DY6 C25 C28 C23 .
DY6 H25 C25 . .
DY6 C23 C25 N21 .
DY6 N21 C23 C18 .
DY6 HN21 N21 . .
DY6 C18 N21 C14 .
DY6 O22 C18 . .
DY6 C14 C18 C19 .
DY6 C10 C14 H10 .
DY6 H10 C10 . .
DY6 C19 C14 C15 .
DY6 H19 C19 . .
DY6 C15 C19 C11 .
DY6 H15 C15 . .
DY6 C11 C15 C5 .
DY6 H11 C11 . .
DY6 C5 C11 S2 .
DY6 S2 C5 N1 .
DY6 O6 S2 . .
DY6 O7 S2 . .
DY6 N1 S2 C4 .
DY6 C4 N1 C9 .
DY6 H4 C4 . .
DY6 H4A C4 . .
DY6 C9 C4 C12 .
DY6 H9 C9 . .
DY6 H9A C9 . .
DY6 C12 C9 C16 .
DY6 C16 C12 C20 .
DY6 H16 C16 . .
DY6 C20 C16 C17 .
DY6 H20 C20 . .
DY6 C17 C20 C13 .
DY6 H17 C17 . .
DY6 C13 C17 C8 .
DY6 H13 C13 . .
DY6 C8 C13 C3 .
DY6 C3 C8 H3 .
DY6 H3A C3 . .
DY6 H3 C3 . END
DY6 N1 C3 . ADD
DY6 C5 C10 . ADD
DY6 C8 C12 . ADD
DY6 C23 C24 . 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
DY6 N1 C3 single 1.455 0.020
DY6 N1 S2 single 1.520 0.020
DY6 C4 N1 single 1.455 0.020
DY6 S2 C5 single 1.595 0.020
DY6 O7 S2 double 1.436 0.020
DY6 O6 S2 double 1.436 0.020
DY6 C3 C8 single 1.511 0.020
DY6 H3 C3 single 1.092 0.020
DY6 H3A C3 single 1.092 0.020
DY6 C9 C4 single 1.524 0.020
DY6 H4 C4 single 1.092 0.020
DY6 H4A C4 single 1.092 0.020
DY6 C5 C10 double 1.390 0.020
DY6 C5 C11 single 1.390 0.020
DY6 C8 C13 double 1.390 0.020
DY6 C8 C12 single 1.487 0.020
DY6 C12 C9 single 1.511 0.020
DY6 H9 C9 single 1.092 0.020
DY6 H9A C9 single 1.092 0.020
DY6 C10 C14 single 1.390 0.020
DY6 H10 C10 single 1.083 0.020
DY6 C11 C15 double 1.390 0.020
DY6 H11 C11 single 1.083 0.020
DY6 C16 C12 double 1.390 0.020
DY6 C13 C17 single 1.390 0.020
DY6 H13 C13 single 1.083 0.020
DY6 C14 C18 single 1.500 0.020
DY6 C19 C14 double 1.390 0.020
DY6 C15 C19 single 1.390 0.020
DY6 H15 C15 single 1.083 0.020
DY6 C20 C16 single 1.390 0.020
DY6 H16 C16 single 1.083 0.020
DY6 C17 C20 double 1.390 0.020
DY6 H17 C17 single 1.083 0.020
DY6 C18 N21 single 1.330 0.020
DY6 O22 C18 double 1.220 0.020
DY6 H19 C19 single 1.083 0.020
DY6 H20 C20 single 1.083 0.020
DY6 N21 C23 single 1.350 0.020
DY6 HN21 N21 single 1.010 0.020
DY6 C23 C24 double 1.487 0.020
DY6 C23 C25 single 1.390 0.020
DY6 C26 C24 single 1.390 0.020
DY6 C24 C27 single 1.500 0.020
DY6 C25 C28 double 1.390 0.020
DY6 H25 C25 single 1.083 0.020
DY6 C29 C26 double 1.390 0.020
DY6 H26 C26 single 1.083 0.020
DY6 C27 O31 deloc 1.250 0.020
DY6 O30 C27 deloc 1.250 0.020
DY6 C28 C29 single 1.390 0.020
DY6 H28 C28 single 1.083 0.020
DY6 H29 C29 single 1.083 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
DY6 O31 C27 O30 123.000 3.000
DY6 O31 C27 C24 120.000 3.000
DY6 O30 C27 C24 120.000 3.000
DY6 C27 C24 C26 120.000 3.000
DY6 C27 C24 C23 120.000 3.000
DY6 C26 C24 C23 120.000 3.000
DY6 C24 C26 H26 120.000 3.000
DY6 C24 C26 C29 120.000 3.000
DY6 H26 C26 C29 120.000 3.000
DY6 C26 C29 H29 120.000 3.000
DY6 C26 C29 C28 120.000 3.000
DY6 H29 C29 C28 120.000 3.000
DY6 C29 C28 H28 120.000 3.000
DY6 C29 C28 C25 120.000 3.000
DY6 H28 C28 C25 120.000 3.000
DY6 C28 C25 H25 120.000 3.000
DY6 C28 C25 C23 120.000 3.000
DY6 H25 C25 C23 120.000 3.000
DY6 C25 C23 N21 120.000 3.000
DY6 C25 C23 C24 120.000 3.000
DY6 N21 C23 C24 120.000 3.000
DY6 C23 N21 HN21 120.000 3.000
DY6 C23 N21 C18 120.000 3.000
DY6 HN21 N21 C18 120.000 3.000
DY6 N21 C18 O22 123.000 3.000
DY6 N21 C18 C14 120.000 3.000
DY6 O22 C18 C14 120.500 3.000
DY6 C18 C14 C10 120.000 3.000
DY6 C18 C14 C19 120.000 3.000
DY6 C10 C14 C19 120.000 3.000
DY6 C14 C10 H10 120.000 3.000
DY6 C14 C10 C5 120.000 3.000
DY6 H10 C10 C5 120.000 3.000
DY6 C14 C19 H19 120.000 3.000
DY6 C14 C19 C15 120.000 3.000
DY6 H19 C19 C15 120.000 3.000
DY6 C19 C15 H15 120.000 3.000
DY6 C19 C15 C11 120.000 3.000
DY6 H15 C15 C11 120.000 3.000
DY6 C15 C11 H11 120.000 3.000
DY6 C15 C11 C5 120.000 3.000
DY6 H11 C11 C5 120.000 3.000
DY6 C11 C5 S2 120.000 3.000
DY6 C11 C5 C10 120.000 3.000
DY6 S2 C5 C10 120.000 3.000
DY6 C5 S2 O6 109.500 3.000
DY6 C5 S2 O7 109.500 3.000
DY6 C5 S2 N1 109.500 3.000
DY6 O6 S2 O7 109.500 3.000
DY6 O6 S2 N1 109.500 3.000
DY6 O7 S2 N1 109.500 3.000
DY6 S2 N1 C4 120.000 3.000
DY6 S2 N1 C3 120.000 3.000
DY6 C4 N1 C3 120.000 3.000
DY6 N1 C4 H4 109.470 3.000
DY6 N1 C4 H4A 109.470 3.000
DY6 N1 C4 C9 105.000 3.000
DY6 H4 C4 H4A 107.900 3.000
DY6 H4 C4 C9 109.470 3.000
DY6 H4A C4 C9 109.470 3.000
DY6 C4 C9 H9 109.470 3.000
DY6 C4 C9 H9A 109.470 3.000
DY6 C4 C9 C12 109.470 3.000
DY6 H9 C9 H9A 107.900 3.000
DY6 H9 C9 C12 109.470 3.000
DY6 H9A C9 C12 109.470 3.000
DY6 C9 C12 C16 120.000 3.000
DY6 C9 C12 C8 120.000 3.000
DY6 C16 C12 C8 120.000 3.000
DY6 C12 C16 H16 120.000 3.000
DY6 C12 C16 C20 120.000 3.000
DY6 H16 C16 C20 120.000 3.000
DY6 C16 C20 H20 120.000 3.000
DY6 C16 C20 C17 120.000 3.000
DY6 H20 C20 C17 120.000 3.000
DY6 C20 C17 H17 120.000 3.000
DY6 C20 C17 C13 120.000 3.000
DY6 H17 C17 C13 120.000 3.000
DY6 C17 C13 H13 120.000 3.000
DY6 C17 C13 C8 120.000 3.000
DY6 H13 C13 C8 120.000 3.000
DY6 C13 C8 C3 120.000 3.000
DY6 C13 C8 C12 120.000 3.000
DY6 C3 C8 C12 120.000 3.000
DY6 C8 C3 H3A 109.470 3.000
DY6 C8 C3 H3 109.470 3.000
DY6 C8 C3 N1 109.470 3.000
DY6 H3A C3 H3 107.900 3.000
DY6 H3A C3 N1 109.470 3.000
DY6 H3 C3 N1 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
DY6 var_1 O31 C27 C24 C26 -174.564 20.000 1
DY6 CONST_1 C27 C24 C26 C29 180.000 0.000 0
DY6 CONST_2 C24 C26 C29 C28 0.000 0.000 0
DY6 CONST_3 C26 C29 C28 C25 0.000 0.000 0
DY6 CONST_4 C29 C28 C25 C23 0.000 0.000 0
DY6 CONST_5 C28 C25 C23 N21 180.000 0.000 0
DY6 CONST_6 C25 C23 C24 C27 180.000 0.000 0
DY6 var_2 C25 C23 N21 C18 35.231 20.000 1
DY6 CONST_7 C23 N21 C18 C14 180.000 0.000 0
DY6 var_3 N21 C18 C14 C19 -0.014 20.000 1
DY6 CONST_8 C18 C14 C10 C5 180.000 0.000 0
DY6 CONST_9 C18 C14 C19 C15 180.000 0.000 0
DY6 CONST_10 C14 C19 C15 C11 0.000 0.000 0
DY6 CONST_11 C19 C15 C11 C5 0.000 0.000 0
DY6 CONST_12 C15 C11 C5 S2 180.000 0.000 0
DY6 CONST_13 C11 C5 C10 C14 0.000 0.000 0
DY6 var_4 C11 C5 S2 N1 89.984 20.000 1
DY6 var_5 C5 S2 N1 C4 89.975 20.000 1
DY6 var_6 S2 N1 C3 C8 -150.000 20.000 1
DY6 var_7 S2 N1 C4 C9 120.000 20.000 1
DY6 var_8 N1 C4 C9 C12 60.000 20.000 3
DY6 var_9 C4 C9 C12 C16 150.000 20.000 2
DY6 CONST_14 C9 C12 C16 C20 180.000 0.000 0
DY6 CONST_15 C12 C16 C20 C17 0.000 0.000 0
DY6 CONST_16 C16 C20 C17 C13 0.000 0.000 0
DY6 CONST_17 C20 C17 C13 C8 0.000 0.000 0
DY6 CONST_18 C17 C13 C8 C3 180.000 0.000 0
DY6 CONST_19 C13 C8 C12 C9 180.000 0.000 0
DY6 var_10 C13 C8 C3 N1 180.000 20.000 2
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
DY6 chir_01 S2 N1 C5 O6 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
DY6 plan-1 N1 0.020
DY6 plan-1 S2 0.020
DY6 plan-1 C3 0.020
DY6 plan-1 C4 0.020
DY6 plan-2 C5 0.020
DY6 plan-2 S2 0.020
DY6 plan-2 C10 0.020
DY6 plan-2 C11 0.020
DY6 plan-2 C14 0.020
DY6 plan-2 C15 0.020
DY6 plan-2 C19 0.020
DY6 plan-2 H10 0.020
DY6 plan-2 H11 0.020
DY6 plan-2 C18 0.020
DY6 plan-2 H15 0.020
DY6 plan-2 H19 0.020
DY6 plan-3 C8 0.020
DY6 plan-3 C3 0.020
DY6 plan-3 C12 0.020
DY6 plan-3 C13 0.020
DY6 plan-3 C16 0.020
DY6 plan-3 C17 0.020
DY6 plan-3 C20 0.020
DY6 plan-3 C9 0.020
DY6 plan-3 H13 0.020
DY6 plan-3 H16 0.020
DY6 plan-3 H17 0.020
DY6 plan-3 H20 0.020
DY6 plan-4 C18 0.020
DY6 plan-4 C14 0.020
DY6 plan-4 N21 0.020
DY6 plan-4 O22 0.020
DY6 plan-4 HN21 0.020
DY6 plan-5 N21 0.020
DY6 plan-5 C18 0.020
DY6 plan-5 C23 0.020
DY6 plan-5 HN21 0.020
DY6 plan-6 C23 0.020
DY6 plan-6 N21 0.020
DY6 plan-6 C24 0.020
DY6 plan-6 C25 0.020
DY6 plan-6 C26 0.020
DY6 plan-6 C28 0.020
DY6 plan-6 C29 0.020
DY6 plan-6 C27 0.020
DY6 plan-6 H25 0.020
DY6 plan-6 H26 0.020
DY6 plan-6 H28 0.020
DY6 plan-6 H29 0.020
DY6 plan-6 HN21 0.020
DY6 plan-7 C27 0.020
DY6 plan-7 C24 0.020
DY6 plan-7 O30 0.020
DY6 plan-7 O31 0.020
# ------------------------------------------------------
|
