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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
VGK VGK '4-[2-AMINO-5-(3,4,5-TRIMETHOXYPHENYL' non-polymer 47 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VGK
#
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
VGK O18 O OC -0.500 0.000 0.000 0.000
VGK C16 C C 0.000 -0.657 0.732 -0.773
VGK O17 O OC -0.500 -0.081 1.328 -1.710
VGK C15 C CR6 0.000 -2.111 0.891 -0.581
VGK C14 C CR16 0.000 -2.846 1.708 -1.445
VGK H14 H H 0.000 -2.348 2.224 -2.257
VGK C13 C CR16 0.000 -4.197 1.856 -1.263
VGK H13 H H 0.000 -4.767 2.489 -1.932
VGK C19 C CR16 0.000 -2.755 0.226 0.467
VGK H19 H H 0.000 -2.188 -0.410 1.135
VGK C20 C CR16 0.000 -4.105 0.379 0.648
VGK H20 H H 0.000 -4.603 -0.131 1.463
VGK C12 C CR6 0.000 -4.839 1.191 -0.218
VGK C11 C CR6 0.000 -6.298 1.351 -0.024
VGK C09 C CR6 0.000 -6.876 2.630 0.011
VGK N10 N NH2 0.000 -6.073 3.750 -0.136
VGK H102 H H 0.000 -5.071 3.653 -0.271
VGK H101 H H 0.000 -6.476 4.682 -0.112
VGK N08 N NRD6 0.000 -8.180 2.777 0.185
VGK C07 C CR16 0.000 -8.985 1.742 0.331
VGK H07 H H 0.000 -10.046 1.907 0.470
VGK C21 C CR16 0.000 -7.119 0.235 0.132
VGK H21 H H 0.000 -6.705 -0.765 0.117
VGK C06 C CR6 0.000 -8.490 0.440 0.307
VGK C05 C CR6 0.000 -9.406 -0.714 0.471
VGK C04 C CR16 0.000 -10.771 -0.501 0.651
VGK H04 H H 0.000 -11.164 0.508 0.671
VGK C22 C CR16 0.000 -8.902 -2.014 0.446
VGK H22 H H 0.000 -7.842 -2.182 0.306
VGK C23 C CR6 0.000 -9.760 -3.090 0.600
VGK O24 O O2 0.000 -9.269 -4.359 0.577
VGK C25 C CH3 0.000 -7.860 -4.505 0.389
VGK H253 H H 0.000 -7.608 -5.534 0.389
VGK H252 H H 0.000 -7.580 -4.074 -0.538
VGK H251 H H 0.000 -7.346 -4.016 1.175
VGK C26 C CR6 0.000 -11.121 -2.876 0.786
VGK O27 O O2 0.000 -11.961 -3.935 0.942
VGK C28 C CH3 0.000 -12.536 -4.489 -0.244
VGK H283 H H 0.000 -13.104 -3.746 -0.741
VGK H282 H H 0.000 -11.765 -4.830 -0.884
VGK H281 H H 0.000 -13.165 -5.301 0.014
VGK C03 C CR6 0.000 -11.626 -1.579 0.805
VGK O02 O O2 0.000 -12.958 -1.372 0.981
VGK C01 C CH3 0.000 -13.406 -0.015 0.996
VGK H013 H H 0.000 -12.930 0.506 1.786
VGK H012 H H 0.000 -13.165 0.447 0.073
VGK H011 H H 0.000 -14.455 0.009 1.139
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
VGK O18 n/a C16 START
VGK C16 O18 C15 .
VGK O17 C16 . .
VGK C15 C16 C19 .
VGK C14 C15 C13 .
VGK H14 C14 . .
VGK C13 C14 H13 .
VGK H13 C13 . .
VGK C19 C15 C20 .
VGK H19 C19 . .
VGK C20 C19 C12 .
VGK H20 C20 . .
VGK C12 C20 C11 .
VGK C11 C12 C21 .
VGK C09 C11 N08 .
VGK N10 C09 H101 .
VGK H102 N10 . .
VGK H101 N10 . .
VGK N08 C09 C07 .
VGK C07 N08 H07 .
VGK H07 C07 . .
VGK C21 C11 C06 .
VGK H21 C21 . .
VGK C06 C21 C05 .
VGK C05 C06 C22 .
VGK C04 C05 H04 .
VGK H04 C04 . .
VGK C22 C05 C23 .
VGK H22 C22 . .
VGK C23 C22 C26 .
VGK O24 C23 C25 .
VGK C25 O24 H251 .
VGK H253 C25 . .
VGK H252 C25 . .
VGK H251 C25 . .
VGK C26 C23 C03 .
VGK O27 C26 C28 .
VGK C28 O27 H281 .
VGK H283 C28 . .
VGK H282 C28 . .
VGK H281 C28 . .
VGK C03 C26 O02 .
VGK O02 C03 C01 .
VGK C01 O02 H011 .
VGK H013 C01 . .
VGK H012 C01 . .
VGK H011 C01 . END
VGK C03 C04 . ADD
VGK C06 C07 . ADD
VGK C12 C13 . 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
VGK C01 O02 single 1.426 0.020
VGK O02 C03 single 1.370 0.020
VGK C03 C04 single 1.390 0.020
VGK C03 C26 double 1.487 0.020
VGK C04 C05 double 1.390 0.020
VGK C05 C06 single 1.487 0.020
VGK C22 C05 single 1.390 0.020
VGK C06 C07 single 1.390 0.020
VGK C06 C21 double 1.390 0.020
VGK C07 N08 double 1.337 0.020
VGK N08 C09 single 1.350 0.020
VGK N10 C09 single 1.355 0.020
VGK C09 C11 double 1.487 0.020
VGK C11 C12 single 1.487 0.020
VGK C21 C11 single 1.390 0.020
VGK C12 C13 single 1.390 0.020
VGK C12 C20 double 1.390 0.020
VGK C13 C14 double 1.390 0.020
VGK C14 C15 single 1.390 0.020
VGK C15 C16 single 1.500 0.020
VGK C19 C15 double 1.390 0.020
VGK O17 C16 deloc 1.250 0.020
VGK C16 O18 deloc 1.250 0.020
VGK C20 C19 single 1.390 0.020
VGK C23 C22 double 1.390 0.020
VGK O24 C23 single 1.370 0.020
VGK C26 C23 single 1.487 0.020
VGK C25 O24 single 1.426 0.020
VGK O27 C26 single 1.370 0.020
VGK C28 O27 single 1.426 0.020
VGK H011 C01 single 1.059 0.020
VGK H012 C01 single 1.059 0.020
VGK H013 C01 single 1.059 0.020
VGK H04 C04 single 1.083 0.020
VGK H22 C22 single 1.083 0.020
VGK H07 C07 single 1.083 0.020
VGK H21 C21 single 1.083 0.020
VGK H101 N10 single 1.010 0.020
VGK H102 N10 single 1.010 0.020
VGK H13 C13 single 1.083 0.020
VGK H20 C20 single 1.083 0.020
VGK H14 C14 single 1.083 0.020
VGK H19 C19 single 1.083 0.020
VGK H251 C25 single 1.059 0.020
VGK H252 C25 single 1.059 0.020
VGK H253 C25 single 1.059 0.020
VGK H281 C28 single 1.059 0.020
VGK H282 C28 single 1.059 0.020
VGK H283 C28 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
VGK O18 C16 O17 123.000 3.000
VGK O18 C16 C15 120.000 3.000
VGK O17 C16 C15 120.000 3.000
VGK C16 C15 C14 120.000 3.000
VGK C16 C15 C19 120.000 3.000
VGK C14 C15 C19 120.000 3.000
VGK C15 C14 H14 120.000 3.000
VGK C15 C14 C13 120.000 3.000
VGK H14 C14 C13 120.000 3.000
VGK C14 C13 H13 120.000 3.000
VGK C14 C13 C12 120.000 3.000
VGK H13 C13 C12 120.000 3.000
VGK C15 C19 H19 120.000 3.000
VGK C15 C19 C20 120.000 3.000
VGK H19 C19 C20 120.000 3.000
VGK C19 C20 H20 120.000 3.000
VGK C19 C20 C12 120.000 3.000
VGK H20 C20 C12 120.000 3.000
VGK C20 C12 C11 120.000 3.000
VGK C20 C12 C13 120.000 3.000
VGK C11 C12 C13 120.000 3.000
VGK C12 C11 C09 120.000 3.000
VGK C12 C11 C21 120.000 3.000
VGK C09 C11 C21 120.000 3.000
VGK C11 C09 N10 120.000 3.000
VGK C11 C09 N08 120.000 3.000
VGK N10 C09 N08 120.000 3.000
VGK C09 N10 H102 120.000 3.000
VGK C09 N10 H101 120.000 3.000
VGK H102 N10 H101 120.000 3.000
VGK C09 N08 C07 120.000 3.000
VGK N08 C07 H07 120.000 3.000
VGK N08 C07 C06 120.000 3.000
VGK H07 C07 C06 120.000 3.000
VGK C11 C21 H21 120.000 3.000
VGK C11 C21 C06 120.000 3.000
VGK H21 C21 C06 120.000 3.000
VGK C21 C06 C05 120.000 3.000
VGK C21 C06 C07 120.000 3.000
VGK C05 C06 C07 120.000 3.000
VGK C06 C05 C04 120.000 3.000
VGK C06 C05 C22 120.000 3.000
VGK C04 C05 C22 120.000 3.000
VGK C05 C04 H04 120.000 3.000
VGK C05 C04 C03 120.000 3.000
VGK H04 C04 C03 120.000 3.000
VGK C05 C22 H22 120.000 3.000
VGK C05 C22 C23 120.000 3.000
VGK H22 C22 C23 120.000 3.000
VGK C22 C23 O24 120.000 3.000
VGK C22 C23 C26 120.000 3.000
VGK O24 C23 C26 120.000 3.000
VGK C23 O24 C25 120.000 3.000
VGK O24 C25 H253 109.470 3.000
VGK O24 C25 H252 109.470 3.000
VGK O24 C25 H251 109.470 3.000
VGK H253 C25 H252 109.470 3.000
VGK H253 C25 H251 109.470 3.000
VGK H252 C25 H251 109.470 3.000
VGK C23 C26 O27 120.000 3.000
VGK C23 C26 C03 120.000 3.000
VGK O27 C26 C03 120.000 3.000
VGK C26 O27 C28 120.000 3.000
VGK O27 C28 H283 109.470 3.000
VGK O27 C28 H282 109.470 3.000
VGK O27 C28 H281 109.470 3.000
VGK H283 C28 H282 109.470 3.000
VGK H283 C28 H281 109.470 3.000
VGK H282 C28 H281 109.470 3.000
VGK C26 C03 O02 120.000 3.000
VGK C26 C03 C04 120.000 3.000
VGK O02 C03 C04 120.000 3.000
VGK C03 O02 C01 120.000 3.000
VGK O02 C01 H013 109.470 3.000
VGK O02 C01 H012 109.470 3.000
VGK O02 C01 H011 109.470 3.000
VGK H013 C01 H012 109.470 3.000
VGK H013 C01 H011 109.470 3.000
VGK H012 C01 H011 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
VGK var_1 O18 C16 C15 C19 0.089 20.000 1
VGK CONST_1 C16 C15 C14 C13 180.000 0.000 0
VGK CONST_2 C15 C14 C13 C12 0.000 0.000 0
VGK CONST_3 C16 C15 C19 C20 180.000 0.000 0
VGK CONST_4 C15 C19 C20 C12 0.000 0.000 0
VGK CONST_5 C19 C20 C12 C11 180.000 0.000 0
VGK CONST_6 C20 C12 C13 C14 0.000 0.000 0
VGK CONST_7 C20 C12 C11 C21 0.000 0.000 0
VGK CONST_8 C12 C11 C09 N08 180.000 0.000 0
VGK CONST_9 C11 C09 N10 H101 -179.946 0.000 0
VGK CONST_10 C11 C09 N08 C07 0.000 0.000 0
VGK CONST_11 C09 N08 C07 C06 0.000 0.000 0
VGK CONST_12 C12 C11 C21 C06 180.000 0.000 0
VGK CONST_13 C11 C21 C06 C05 180.000 0.000 0
VGK CONST_14 C21 C06 C07 N08 0.000 0.000 0
VGK CONST_15 C21 C06 C05 C22 0.000 0.000 0
VGK CONST_16 C06 C05 C04 C03 180.000 0.000 0
VGK CONST_17 C06 C05 C22 C23 180.000 0.000 0
VGK CONST_18 C05 C22 C23 C26 0.000 0.000 0
VGK var_2 C22 C23 O24 C25 -0.006 20.000 1
VGK var_3 C23 O24 C25 H251 60.009 20.000 1
VGK CONST_19 C22 C23 C26 C03 0.000 0.000 0
VGK var_4 C23 C26 O27 C28 -89.713 20.000 1
VGK var_5 C26 O27 C28 H281 -179.991 20.000 1
VGK CONST_20 C23 C26 C03 O02 180.000 0.000 0
VGK CONST_21 C26 C03 C04 C05 0.000 0.000 0
VGK var_6 C26 C03 O02 C01 179.733 20.000 1
VGK var_7 C03 O02 C01 H011 -179.985 20.000 1
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
VGK plan-1 C03 0.020
VGK plan-1 O02 0.020
VGK plan-1 C04 0.020
VGK plan-1 C26 0.020
VGK plan-1 C05 0.020
VGK plan-1 C22 0.020
VGK plan-1 C23 0.020
VGK plan-1 H04 0.020
VGK plan-1 C06 0.020
VGK plan-1 H22 0.020
VGK plan-1 O24 0.020
VGK plan-1 O27 0.020
VGK plan-2 C06 0.020
VGK plan-2 C05 0.020
VGK plan-2 C07 0.020
VGK plan-2 C21 0.020
VGK plan-2 N08 0.020
VGK plan-2 C09 0.020
VGK plan-2 C11 0.020
VGK plan-2 H07 0.020
VGK plan-2 N10 0.020
VGK plan-2 C12 0.020
VGK plan-2 H21 0.020
VGK plan-2 H102 0.020
VGK plan-2 H101 0.020
VGK plan-3 N10 0.020
VGK plan-3 C09 0.020
VGK plan-3 H101 0.020
VGK plan-3 H102 0.020
VGK plan-4 C12 0.020
VGK plan-4 C11 0.020
VGK plan-4 C13 0.020
VGK plan-4 C20 0.020
VGK plan-4 C14 0.020
VGK plan-4 C15 0.020
VGK plan-4 C19 0.020
VGK plan-4 H13 0.020
VGK plan-4 H14 0.020
VGK plan-4 C16 0.020
VGK plan-4 H19 0.020
VGK plan-4 H20 0.020
VGK plan-5 C16 0.020
VGK plan-5 C15 0.020
VGK plan-5 O17 0.020
VGK plan-5 O18 0.020
# ------------------------------------------------------
|
