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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
D05 D05 '6-(3,4-DIHYDROXYBENZYL)-3-ETHYL-1-(2' non-polymer 45 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_D05
#
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
D05 CL12 CL CL 0.000 0.000 0.000 0.000
D05 C12 C CR6 0.000 -1.177 1.275 -0.047
D05 C13 C CR16 0.000 -1.571 1.898 1.122
D05 H13 H H 0.000 -1.144 1.590 2.069
D05 C14 C CR6 0.000 -2.508 2.914 1.085
D05 CL14 CL CL 0.000 -3.005 3.689 2.557
D05 C15 C CR16 0.000 -3.052 3.315 -0.123
D05 H15 H H 0.000 -3.786 4.110 -0.148
D05 C16 C CR6 0.000 -2.659 2.700 -1.297
D05 CL16 CL CL 0.000 -3.340 3.202 -2.811
D05 C11 C CR6 0.000 -1.717 1.679 -1.263
D05 N1 N NR5 0.000 -1.316 1.052 -2.451
D05 N2 N NRD5 0.000 -1.085 1.690 -3.676
D05 C3 C CR5 0.000 -0.726 0.806 -4.566
D05 C1 C CH2 0.000 -0.388 1.092 -6.007
D05 H11 H H 0.000 -0.959 1.958 -6.349
D05 H12 H H 0.000 -0.644 0.225 -6.619
D05 C2 C CH3 0.000 1.108 1.384 -6.133
D05 H23A H H 0.000 1.664 0.544 -5.801
D05 H22A H H 0.000 1.348 1.585 -7.146
D05 H21 H H 0.000 1.358 2.226 -5.539
D05 C4 C CR56 0.000 -0.713 -0.461 -3.953
D05 C9 C CR6 0.000 -0.398 -1.817 -4.403
D05 O9 O O 0.000 -0.064 -2.039 -5.554
D05 N8 N NR16 0.000 -0.495 -2.815 -3.495
D05 HN8 H H 0.000 -0.282 -3.794 -3.776
D05 C5 C CR56 0.000 -1.085 -0.279 -2.612
D05 N6 N NRD6 0.000 -1.149 -1.345 -1.800
D05 C7 C CR6 0.000 -0.869 -2.545 -2.218
D05 C20 C CH2 0.000 -0.965 -3.687 -1.241
D05 H201 H H 0.000 0.010 -4.171 -1.151
D05 H202 H H 0.000 -1.698 -4.412 -1.600
D05 C21 C CR6 0.000 -1.393 -3.162 0.105
D05 C26 C CR16 0.000 -2.737 -3.083 0.420
D05 H26 H H 0.000 -3.480 -3.399 -0.302
D05 C25 C CR16 0.000 -3.135 -2.602 1.653
D05 H25 H H 0.000 -4.189 -2.542 1.896
D05 C24 C CR6 0.000 -2.186 -2.197 2.578
D05 O24 O OH1 0.000 -2.576 -1.724 3.792
D05 H24 H H 0.000 -2.639 -2.457 4.419
D05 C23 C CR6 0.000 -0.833 -2.277 2.262
D05 O23 O OH1 0.000 0.102 -1.880 3.167
D05 H23 H H 0.000 0.354 -2.632 3.720
D05 C22 C CR16 0.000 -0.441 -2.764 1.026
D05 H22 H H 0.000 0.612 -2.834 0.781
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
D05 CL12 n/a C12 START
D05 C12 CL12 C11 .
D05 C13 C12 C14 .
D05 H13 C13 . .
D05 C14 C13 C15 .
D05 CL14 C14 . .
D05 C15 C14 C16 .
D05 H15 C15 . .
D05 C16 C15 CL16 .
D05 CL16 C16 . .
D05 C11 C12 N1 .
D05 N1 C11 C5 .
D05 N2 N1 C3 .
D05 C3 N2 C4 .
D05 C1 C3 C2 .
D05 H11 C1 . .
D05 H12 C1 . .
D05 C2 C1 H21 .
D05 H23A C2 . .
D05 H22A C2 . .
D05 H21 C2 . .
D05 C4 C3 C9 .
D05 C9 C4 N8 .
D05 O9 C9 . .
D05 N8 C9 HN8 .
D05 HN8 N8 . .
D05 C5 N1 N6 .
D05 N6 C5 C7 .
D05 C7 N6 C20 .
D05 C20 C7 C21 .
D05 H201 C20 . .
D05 H202 C20 . .
D05 C21 C20 C26 .
D05 C26 C21 C25 .
D05 H26 C26 . .
D05 C25 C26 C24 .
D05 H25 C25 . .
D05 C24 C25 C23 .
D05 O24 C24 H24 .
D05 H24 O24 . .
D05 C23 C24 C22 .
D05 O23 C23 H23 .
D05 H23 O23 . .
D05 C22 C23 H22 .
D05 H22 C22 . END
D05 N8 C7 . ADD
D05 C5 C4 . ADD
D05 C11 C16 . ADD
D05 C21 C22 . 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
D05 N8 C7 single 1.337 0.020
D05 N8 C9 single 1.337 0.020
D05 HN8 N8 single 1.040 0.020
D05 C7 N6 double 1.350 0.020
D05 C20 C7 single 1.511 0.020
D05 N6 C5 single 1.355 0.020
D05 C5 C4 double 1.490 0.020
D05 C5 N1 single 1.337 0.020
D05 C9 C4 single 1.490 0.020
D05 C4 C3 single 1.490 0.020
D05 O9 C9 double 1.250 0.020
D05 N2 N1 single 1.402 0.020
D05 N1 C11 single 1.337 0.020
D05 C3 N2 double 1.350 0.020
D05 C1 C3 single 1.510 0.020
D05 C11 C16 single 1.487 0.020
D05 C11 C12 double 1.487 0.020
D05 C16 C15 double 1.390 0.020
D05 CL16 C16 single 1.795 0.020
D05 C13 C12 single 1.390 0.020
D05 C12 CL12 single 1.795 0.020
D05 C15 C14 single 1.390 0.020
D05 H15 C15 single 1.083 0.020
D05 C14 C13 double 1.390 0.020
D05 H13 C13 single 1.083 0.020
D05 CL14 C14 single 1.795 0.020
D05 C2 C1 single 1.513 0.020
D05 H11 C1 single 1.092 0.020
D05 H12 C1 single 1.092 0.020
D05 H21 C2 single 1.059 0.020
D05 H22A C2 single 1.059 0.020
D05 H23A C2 single 1.059 0.020
D05 C21 C20 single 1.511 0.020
D05 H201 C20 single 1.092 0.020
D05 H202 C20 single 1.092 0.020
D05 C21 C22 double 1.390 0.020
D05 C26 C21 single 1.390 0.020
D05 C22 C23 single 1.390 0.020
D05 H22 C22 single 1.083 0.020
D05 C23 C24 double 1.487 0.020
D05 O23 C23 single 1.362 0.020
D05 C24 C25 single 1.390 0.020
D05 O24 C24 single 1.362 0.020
D05 C25 C26 double 1.390 0.020
D05 H25 C25 single 1.083 0.020
D05 H26 C26 single 1.083 0.020
D05 H23 O23 single 0.967 0.020
D05 H24 O24 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
D05 CL12 C12 C13 120.000 3.000
D05 CL12 C12 C11 120.000 3.000
D05 C13 C12 C11 120.000 3.000
D05 C12 C13 H13 120.000 3.000
D05 C12 C13 C14 120.000 3.000
D05 H13 C13 C14 120.000 3.000
D05 C13 C14 CL14 120.000 3.000
D05 C13 C14 C15 120.000 3.000
D05 CL14 C14 C15 120.000 3.000
D05 C14 C15 H15 120.000 3.000
D05 C14 C15 C16 120.000 3.000
D05 H15 C15 C16 120.000 3.000
D05 C15 C16 CL16 120.000 3.000
D05 C15 C16 C11 120.000 3.000
D05 CL16 C16 C11 120.000 3.000
D05 C12 C11 N1 132.000 3.000
D05 C12 C11 C16 120.000 3.000
D05 N1 C11 C16 132.000 3.000
D05 C11 N1 N2 108.000 3.000
D05 C11 N1 C5 108.000 3.000
D05 N2 N1 C5 108.000 3.000
D05 N1 N2 C3 108.000 3.000
D05 N2 C3 C1 126.000 3.000
D05 N2 C3 C4 108.000 3.000
D05 C1 C3 C4 126.000 3.000
D05 C3 C1 H11 109.470 3.000
D05 C3 C1 H12 109.470 3.000
D05 C3 C1 C2 109.470 3.000
D05 H11 C1 H12 107.900 3.000
D05 H11 C1 C2 109.470 3.000
D05 H12 C1 C2 109.470 3.000
D05 C1 C2 H23A 109.470 3.000
D05 C1 C2 H22A 109.470 3.000
D05 C1 C2 H21 109.470 3.000
D05 H23A C2 H22A 109.470 3.000
D05 H23A C2 H21 109.470 3.000
D05 H22A C2 H21 109.470 3.000
D05 C3 C4 C9 132.000 3.000
D05 C3 C4 C5 108.000 3.000
D05 C9 C4 C5 120.000 3.000
D05 C4 C9 O9 120.000 3.000
D05 C4 C9 N8 120.000 3.000
D05 O9 C9 N8 120.000 3.000
D05 C9 N8 HN8 120.000 3.000
D05 C9 N8 C7 120.000 3.000
D05 HN8 N8 C7 120.000 3.000
D05 N1 C5 N6 132.000 3.000
D05 N1 C5 C4 108.000 3.000
D05 N6 C5 C4 120.000 3.000
D05 C5 N6 C7 120.000 3.000
D05 N6 C7 C20 120.000 3.000
D05 N6 C7 N8 120.000 3.000
D05 C20 C7 N8 120.000 3.000
D05 C7 C20 H201 109.470 3.000
D05 C7 C20 H202 109.470 3.000
D05 C7 C20 C21 109.470 3.000
D05 H201 C20 H202 107.900 3.000
D05 H201 C20 C21 109.470 3.000
D05 H202 C20 C21 109.470 3.000
D05 C20 C21 C26 120.000 3.000
D05 C20 C21 C22 120.000 3.000
D05 C26 C21 C22 120.000 3.000
D05 C21 C26 H26 120.000 3.000
D05 C21 C26 C25 120.000 3.000
D05 H26 C26 C25 120.000 3.000
D05 C26 C25 H25 120.000 3.000
D05 C26 C25 C24 120.000 3.000
D05 H25 C25 C24 120.000 3.000
D05 C25 C24 O24 120.000 3.000
D05 C25 C24 C23 120.000 3.000
D05 O24 C24 C23 120.000 3.000
D05 C24 O24 H24 109.470 3.000
D05 C24 C23 O23 120.000 3.000
D05 C24 C23 C22 120.000 3.000
D05 O23 C23 C22 120.000 3.000
D05 C23 O23 H23 109.470 3.000
D05 C23 C22 H22 120.000 3.000
D05 C23 C22 C21 120.000 3.000
D05 H22 C22 C21 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
D05 CONST_1 CL12 C12 C13 C14 180.000 0.000 0
D05 CONST_2 C12 C13 C14 C15 0.000 0.000 0
D05 CONST_3 C13 C14 C15 C16 0.000 0.000 0
D05 CONST_4 C14 C15 C16 CL16 180.000 0.000 0
D05 CONST_5 CL12 C12 C11 N1 0.000 0.000 0
D05 CONST_6 C12 C11 C16 C15 0.000 0.000 0
D05 var_1 C12 C11 N1 C5 39.698 20.000 1
D05 CONST_7 C11 N1 N2 C3 180.000 0.000 0
D05 CONST_8 N1 N2 C3 C4 0.000 0.000 0
D05 var_2 N2 C3 C1 C2 89.998 20.000 2
D05 var_3 C3 C1 C2 H21 -60.029 20.000 3
D05 CONST_9 N2 C3 C4 C9 180.000 0.000 0
D05 CONST_10 C3 C4 C9 N8 180.000 0.000 0
D05 CONST_11 C4 C9 N8 C7 0.000 0.000 0
D05 CONST_12 C9 N8 C7 N6 0.000 0.000 0
D05 CONST_13 C11 N1 C5 N6 0.000 0.000 0
D05 CONST_14 N1 C5 C4 C3 0.000 0.000 0
D05 CONST_15 N1 C5 N6 C7 180.000 0.000 0
D05 CONST_16 C5 N6 C7 C20 180.000 0.000 0
D05 var_4 N6 C7 C20 C21 0.009 20.000 2
D05 var_5 C7 C20 C21 C26 89.965 20.000 2
D05 CONST_17 C20 C21 C22 C23 180.000 0.000 0
D05 CONST_18 C20 C21 C26 C25 180.000 0.000 0
D05 CONST_19 C21 C26 C25 C24 0.000 0.000 0
D05 CONST_20 C26 C25 C24 C23 0.000 0.000 0
D05 var_6 C25 C24 O24 H24 89.973 20.000 1
D05 CONST_21 C25 C24 C23 C22 0.000 0.000 0
D05 var_7 C24 C23 O23 H23 90.078 20.000 1
D05 CONST_22 C24 C23 C22 C21 0.000 0.000 0
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
D05 plan-1 N8 0.020
D05 plan-1 C7 0.020
D05 plan-1 C9 0.020
D05 plan-1 HN8 0.020
D05 plan-1 N6 0.020
D05 plan-1 C20 0.020
D05 plan-1 C5 0.020
D05 plan-1 C4 0.020
D05 plan-1 N1 0.020
D05 plan-1 N2 0.020
D05 plan-1 C3 0.020
D05 plan-1 O9 0.020
D05 plan-1 C11 0.020
D05 plan-1 C1 0.020
D05 plan-2 C11 0.020
D05 plan-2 N1 0.020
D05 plan-2 C16 0.020
D05 plan-2 C12 0.020
D05 plan-2 C15 0.020
D05 plan-2 C13 0.020
D05 plan-2 C14 0.020
D05 plan-2 CL16 0.020
D05 plan-2 CL12 0.020
D05 plan-2 H15 0.020
D05 plan-2 H13 0.020
D05 plan-2 CL14 0.020
D05 plan-3 C21 0.020
D05 plan-3 C20 0.020
D05 plan-3 C22 0.020
D05 plan-3 C26 0.020
D05 plan-3 C23 0.020
D05 plan-3 C24 0.020
D05 plan-3 C25 0.020
D05 plan-3 H22 0.020
D05 plan-3 O23 0.020
D05 plan-3 O24 0.020
D05 plan-3 H25 0.020
D05 plan-3 H26 0.020
# ------------------------------------------------------
|
